Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/rzepa/run/63005/Gau-28016.inp -scrdir=/home/rzepa/run/63005/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 28017. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 7-Oct-2012 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=41400MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2390049.cx1b/rwf ---------------------------------------------------------------------- # wb97xd/6-31g(d) scrf=(cpcm,solvent=dichloromethane) irc=(maxpoints=1 50,recalc=20,calcfc,maxcycle=40,tight,stepsize=4) # integral=grid=ultr afine ---------------------------------------------------------------------- 1/6=40,7=10,10=4,14=-1,18=10,26=3,38=1,39=4,42=150,44=3,71=20/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2101,71=2,72=9,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=9/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/6=40,7=10,10=4,14=-1,18=10,39=4,42=150,44=3,71=20/23(3); 2/29=1/2; 7/9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2105,71=2,72=9,74=-58,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5,53=9/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/6=40,7=10,14=-1,18=10,39=4,42=150,44=3,71=20/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 7/9=1,25=1,44=-1/16; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.95739 0.22602 -0.50587 N 2.80232 -0.31782 0.44946 O 0.803 -0.35691 0.13987 S -1.00532 0.10024 -0.53355 C -1.77142 -1.2901 0.29819 H -1.5691 -2.17858 -0.30336 H -1.32791 -1.40604 1.2892 H -2.84664 -1.11869 0.37037 H 2.08868 -0.19972 -1.5101 H 1.83749 1.32187 -0.57621 H 2.78061 0.32193 1.24863 N -1.41079 1.3517 0.53234 H -0.69417 1.43066 1.25312 H -1.46443 2.22734 0.01962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 150 Step size = 0.040 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 40 Initial Hessian = CalcFC Hessian evaluation = Every 20 predictor steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.957388 0.226018 -0.505872 2 7 0 2.802316 -0.317822 0.449460 3 8 0 0.803004 -0.356907 0.139873 4 16 0 -1.005316 0.100238 -0.533547 5 6 0 -1.771424 -1.290103 0.298192 6 1 0 -1.569098 -2.178580 -0.303360 7 1 0 -1.327906 -1.406041 1.289199 8 1 0 -2.846639 -1.118688 0.370368 9 1 0 2.088682 -0.199718 -1.510102 10 1 0 1.837494 1.321873 -0.576211 11 1 0 2.780612 0.321926 1.248634 12 7 0 -1.410789 1.351705 0.532337 13 1 0 -0.694174 1.430656 1.253121 14 1 0 -1.464428 2.227342 0.019625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.386479 0.000000 3 O 1.445472 2.023518 0.000000 4 S 2.965501 3.954635 1.983052 0.000000 5 C 4.104775 4.678388 2.742918 1.792138 0.000000 6 H 4.273079 4.810241 3.023543 2.358781 1.091875 7 H 4.083999 4.352943 2.638637 2.386492 1.091900 8 H 5.065048 5.705992 3.735416 2.386067 1.091183 9 H 1.098621 2.088805 2.097640 3.258290 4.399918 10 H 1.104636 2.161361 2.097915 3.094476 4.539966 11 H 1.940409 1.023928 2.366665 4.190294 4.921688 12 N 3.699954 4.532598 2.823873 1.693129 2.676570 13 H 3.402351 3.991052 2.583843 2.249223 3.078130 14 H 3.998783 4.986755 3.440065 2.245296 3.541788 6 7 8 9 10 6 H 0.000000 7 H 1.786403 0.000000 8 H 1.791477 1.798159 0.000000 9 H 4.330297 4.578686 5.360790 0.000000 10 H 4.892084 4.576136 5.365954 1.802911 0.000000 11 H 5.251780 4.457290 5.874749 2.891627 2.284605 12 N 3.631303 2.860921 2.861948 4.338751 3.432362 13 H 4.026749 2.906848 3.451307 4.247094 3.125321 14 H 4.418984 3.851224 3.637231 4.566757 3.475282 11 12 13 14 11 H 0.000000 12 N 4.375084 0.000000 13 H 3.647388 1.019460 0.000000 14 H 4.812633 1.016116 1.658165 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3374584 1.5647477 1.3970383 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.7355955575 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 318.7307069891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.926 1.100 1.957388 0.226018 -0.505872 2 N 2 1.830 1.100 2.802316 -0.317822 0.449460 3 O 3 1.750 1.100 0.803004 -0.356907 0.139873 4 S 4 2.018 1.100 -1.005316 0.100238 -0.533547 5 C 5 1.926 1.100 -1.771424 -1.290103 0.298192 6 H 6 1.443 1.100 -1.569098 -2.178580 -0.303360 7 H 7 1.443 1.100 -1.327906 -1.406041 1.289199 8 H 8 1.443 1.100 -2.846639 -1.118688 0.370368 9 H 9 1.443 1.100 2.088682 -0.199718 -1.510102 10 H 10 1.443 1.100 1.837494 1.321873 -0.576211 11 H 11 1.443 1.100 2.780612 0.321926 1.248634 12 N 12 1.830 1.100 -1.410789 1.351705 0.532337 13 H 13 1.443 1.100 -0.694174 1.430656 1.253121 14 H 14 1.443 1.100 -1.464428 2.227342 0.019625 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00627 SCF Done: E(RwB97XD) = -663.667434491 A.U. after 16 cycles Convg = 0.3339D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 5.22D-11 2.22D-07 XBig12= 1.39D-01 2.60D-01. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 5.22D-11 2.22D-07 XBig12= 3.59D-02 6.14D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 5.22D-11 2.22D-07 XBig12= 2.00D-03 1.18D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 5.22D-11 2.22D-07 XBig12= 2.24D-05 1.07D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 4 Test12= 5.22D-11 2.22D-07 XBig12= 1.52D-07 6.26D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 5 Test12= 5.22D-11 2.22D-07 XBig12= 6.82D-10 3.53D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 6 Test12= 5.22D-11 2.22D-07 XBig12= 3.20D-12 2.63D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 209 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.13235 -19.29985 -14.48972 -14.39768 -10.34575 Alpha occ. eigenvalues -- -10.33355 -8.14475 -6.09468 -6.09046 -6.08702 Alpha occ. eigenvalues -- -1.10295 -1.03448 -0.91045 -0.87403 -0.74457 Alpha occ. eigenvalues -- -0.69618 -0.61659 -0.58330 -0.56131 -0.54253 Alpha occ. eigenvalues -- -0.51048 -0.50608 -0.47719 -0.47274 -0.40150 Alpha occ. eigenvalues -- -0.38717 -0.35558 -0.32357 -0.25461 Alpha virt. eigenvalues -- 0.00678 0.08360 0.14566 0.17136 0.20335 Alpha virt. eigenvalues -- 0.21382 0.22953 0.23368 0.24316 0.24979 Alpha virt. eigenvalues -- 0.26203 0.29099 0.38716 0.42055 0.46162 Alpha virt. eigenvalues -- 0.46919 0.54809 0.56499 0.61400 0.63479 Alpha virt. eigenvalues -- 0.65631 0.66610 0.72913 0.76075 0.76685 Alpha virt. eigenvalues -- 0.82480 0.84749 0.86970 0.89881 0.91475 Alpha virt. eigenvalues -- 0.92194 0.95381 0.97173 0.97802 0.98207 Alpha virt. eigenvalues -- 0.99532 1.00567 1.02048 1.03000 1.03598 Alpha virt. eigenvalues -- 1.05432 1.09558 1.10866 1.16320 1.19687 Alpha virt. eigenvalues -- 1.26068 1.36618 1.44433 1.47416 1.56931 Alpha virt. eigenvalues -- 1.69832 1.72806 1.75919 1.77979 1.78897 Alpha virt. eigenvalues -- 1.85403 1.89555 1.96108 2.01136 2.05367 Alpha virt. eigenvalues -- 2.07834 2.12934 2.20293 2.23578 2.31205 Alpha virt. eigenvalues -- 2.32529 2.37721 2.42112 2.44334 2.47115 Alpha virt. eigenvalues -- 2.48236 2.56894 2.59081 2.78065 2.97040 Alpha virt. eigenvalues -- 3.79175 3.85898 3.92810 4.06202 4.30003 Alpha virt. eigenvalues -- 4.42411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.730984 0.373449 0.117701 0.023220 0.000648 -0.000008 2 N 0.373449 7.170627 -0.062927 0.021503 -0.000235 0.000007 3 O 0.117701 -0.062927 8.593464 -0.076362 -0.014682 0.000408 4 S 0.023220 0.021503 -0.076362 15.165964 0.238729 -0.022530 5 C 0.000648 -0.000235 -0.014682 0.238729 5.384378 0.362401 6 H -0.000008 0.000007 0.000408 -0.022530 0.362401 0.453911 7 H -0.000280 -0.000302 0.003887 -0.035405 0.366001 -0.017871 8 H -0.000001 0.000006 0.000576 -0.031164 0.362714 -0.015422 9 H 0.382704 -0.047918 -0.040244 0.000806 -0.000106 0.000000 10 H 0.369586 -0.035575 -0.046017 0.004832 0.000068 -0.000001 11 H -0.050063 0.278690 0.003763 -0.000803 0.000001 0.000000 12 N -0.000628 -0.000238 -0.018332 0.175963 -0.045255 0.002341 13 H -0.001098 -0.000640 0.010436 -0.028348 -0.001870 -0.000073 14 H 0.000094 0.000015 -0.000075 -0.029321 0.002609 -0.000045 7 8 9 10 11 12 1 C -0.000280 -0.000001 0.382704 0.369586 -0.050063 -0.000628 2 N -0.000302 0.000006 -0.047918 -0.035575 0.278690 -0.000238 3 O 0.003887 0.000576 -0.040244 -0.046017 0.003763 -0.018332 4 S -0.035405 -0.031164 0.000806 0.004832 -0.000803 0.175963 5 C 0.366001 0.362714 -0.000106 0.000068 0.000001 -0.045255 6 H -0.017871 -0.015422 0.000000 -0.000001 0.000000 0.002341 7 H 0.472467 -0.023758 0.000016 -0.000016 0.000016 -0.003273 8 H -0.023758 0.470165 0.000000 0.000004 0.000000 0.002976 9 H 0.000016 0.000000 0.614321 -0.059463 0.008192 -0.000138 10 H -0.000016 0.000004 -0.059463 0.653851 -0.014197 0.001486 11 H 0.000016 0.000000 0.008192 -0.014197 0.485004 0.000026 12 N -0.003273 0.002976 -0.000138 0.001486 0.000026 7.123766 13 H 0.002825 -0.000491 0.000073 -0.000742 0.000207 0.301405 14 H -0.000136 0.000067 0.000005 0.000115 -0.000001 0.323099 13 14 1 C -0.001098 0.000094 2 N -0.000640 0.000015 3 O 0.010436 -0.000075 4 S -0.028348 -0.029321 5 C -0.001870 0.002609 6 H -0.000073 -0.000045 7 H 0.002825 -0.000136 8 H -0.000491 0.000067 9 H 0.000073 0.000005 10 H -0.000742 0.000115 11 H 0.000207 -0.000001 12 N 0.301405 0.323099 13 H 0.357892 -0.024128 14 H -0.024128 0.336227 Mulliken atomic charges: 1 1 C 0.053691 2 N -0.696462 3 O -0.471596 4 S 0.592915 5 C -0.655401 6 H 0.236881 7 H 0.235828 8 H 0.234329 9 H 0.141753 10 H 0.126067 11 H 0.289165 12 N -0.863196 13 H 0.384551 14 H 0.391475 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321512 2 N -0.407297 3 O -0.471596 4 S 0.592915 5 C 0.051637 12 N -0.087171 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.710564 2 N -0.730973 3 O -0.323808 4 S 0.352916 5 C -1.301054 6 H 0.485713 7 H 0.335745 8 H 0.625228 9 H 0.429617 10 H 0.332606 11 H 0.472654 12 N -1.104892 13 H 0.426317 14 H 0.710497 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.051659 2 N -0.258319 3 O -0.323808 4 S 0.352916 5 C 0.145631 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N 0.031921 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 895.0815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5338 Y= 3.3246 Z= -0.6145 Tot= 7.3567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8488 YY= -37.1978 ZZ= -41.9419 XY= 8.3662 XZ= -1.1251 YZ= 1.8099 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1860 YY= 8.4650 ZZ= 3.7210 XY= 8.3662 XZ= -1.1251 YZ= 1.8099 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -57.6211 YYY= 14.8536 ZZZ= 5.8709 XYY= -15.0200 XXY= 12.7711 XXZ= -6.4808 XZZ= 3.4397 YZZ= 2.0239 YYZ= -0.8611 XYZ= 6.3395 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -985.9444 YYYY= -182.9051 ZZZZ= -117.2067 XXXY= 67.5832 XXXZ= -3.9479 YYYX= -7.8156 YYYZ= 5.7483 ZZZX= 2.0416 ZZZY= 6.0758 XXYY= -175.2607 XXZZ= -153.9468 YYZZ= -53.7443 XXYZ= 5.2982 YYXZ= 2.4948 ZZXY= 4.7437 N-N= 3.187307069891D+02 E-N=-2.203525747695D+03 KE= 6.600949881942D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.915 -12.701 61.879 24.838 -1.419 61.045 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000291 0.000002727 0.000000128 2 7 -0.000000199 -0.000003571 -0.000003693 3 8 -0.000000132 -0.000000398 -0.000002600 4 16 -0.000000425 0.000004936 0.000001738 5 6 -0.000000816 0.000000325 -0.000006528 6 1 -0.000001607 0.000003707 -0.000012203 7 1 -0.000000308 -0.000005929 -0.000007574 8 1 -0.000000491 0.000000537 -0.000004982 9 1 -0.000001154 0.000008672 -0.000002456 10 1 0.000000335 0.000003118 0.000006710 11 1 0.000000891 -0.000008226 0.000000035 12 7 0.000001415 -0.000001677 0.000008749 13 1 0.000001634 -0.000005994 0.000008754 14 1 0.000001146 0.000001774 0.000013922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013922 RMS 0.000004869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.0400 bohr. Integration on MW PES will use step size of 0.1339 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.947986 0.228257 -0.486770 2 7 0 2.795248 -0.312611 0.464197 3 8 0 0.777931 -0.351458 0.151336 4 16 0 -1.012114 0.103115 -0.514671 5 6 0 -1.782339 -1.286414 0.314330 6 1 0 -1.579730 -2.174975 -0.286831 7 1 0 -1.341017 -1.401822 1.306296 8 1 0 -2.857330 -1.112478 0.383493 9 1 0 2.075847 -0.197619 -1.491587 10 1 0 1.824068 1.324059 -0.558670 11 1 0 2.772129 0.325477 1.264705 12 7 0 -1.422170 1.354847 0.547128 13 1 0 -0.712233 1.431082 1.274884 14 1 0 -1.470281 2.231067 0.034751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.383737 0.000000 3 O 1.453367 2.041803 0.000000 4 S 2.962876 3.953103 1.963279 0.000000 5 C 4.105036 4.682421 2.730512 1.792004 0.000000 6 H 4.273205 4.813822 3.012602 2.358769 1.091781 7 H 4.085314 4.359381 2.631946 2.385149 1.091824 8 H 5.064187 5.709461 3.721313 2.385201 1.091165 9 H 1.098807 2.087068 2.099392 3.252739 4.396865 10 H 1.105128 2.160587 2.099016 3.088134 4.536836 11 H 1.938124 1.023965 2.382154 4.187615 4.923879 12 N 3.700825 4.535847 2.812219 1.691862 2.675851 13 H 3.409835 4.000012 2.580774 2.248540 3.074504 14 H 3.995971 4.984923 3.426001 2.244986 3.542346 6 7 8 9 10 6 H 0.000000 7 H 1.786841 0.000000 8 H 1.791785 1.798468 0.000000 9 H 4.327196 4.577469 5.356224 0.000000 10 H 4.889068 4.574527 5.360959 1.802562 0.000000 11 H 5.253399 4.461307 5.876653 2.890603 2.284881 12 N 3.630421 2.860446 2.859048 4.336201 3.429548 13 H 4.024320 2.902017 3.444665 4.251990 3.131485 14 H 4.419117 3.851158 3.636594 4.561058 3.468076 11 12 13 14 11 H 0.000000 12 N 4.377974 0.000000 13 H 3.655576 1.019535 0.000000 14 H 4.810624 1.016172 1.659079 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3518221 1.5668199 1.3983115 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.0356116589 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 319.0307217398 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.926 1.100 1.947986 0.228257 -0.486770 2 N 2 1.830 1.100 2.795248 -0.312611 0.464197 3 O 3 1.750 1.100 0.777931 -0.351458 0.151336 4 S 4 2.018 1.100 -1.012114 0.103115 -0.514671 5 C 5 1.926 1.100 -1.782339 -1.286414 0.314330 6 H 6 1.443 1.100 -1.579730 -2.174975 -0.286831 7 H 7 1.443 1.100 -1.341017 -1.401822 1.306296 8 H 8 1.443 1.100 -2.857330 -1.112478 0.383493 9 H 9 1.443 1.100 2.075847 -0.197619 -1.491587 10 H 10 1.443 1.100 1.824068 1.324059 -0.558670 11 H 11 1.443 1.100 2.772129 0.325477 1.264705 12 N 12 1.830 1.100 -1.422170 1.354847 0.547128 13 H 13 1.443 1.100 -0.712233 1.431082 1.274884 14 H 14 1.443 1.100 -1.470281 2.231067 0.034751 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00626 SCF Done: E(RwB97XD) = -663.667531342 A.U. after 13 cycles Convg = 0.5813D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000620050 -0.000287615 0.000632572 2 7 0.001112791 0.000455885 -0.000477078 3 8 -0.004548605 0.000519609 -0.001501916 4 16 0.002871120 -0.000489839 0.001686718 5 6 0.000071295 0.000023576 -0.000050183 6 1 0.000010012 0.000002882 -0.000007255 7 1 -0.000037494 0.000008593 0.000006499 8 1 0.000013662 0.000047413 -0.000068386 9 1 -0.000044772 -0.000027961 0.000050105 10 1 -0.000059505 -0.000033147 0.000040707 11 1 0.000063681 -0.000007649 -0.000003079 12 7 -0.000015086 -0.000132877 -0.000402381 13 1 -0.000170934 -0.000072004 0.000091614 14 1 0.000113784 -0.000006867 0.000002062 ------------------------------------------------------------------- Cartesian Forces: Max 0.004548605 RMS 0.000943059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13392 NET REACTION COORDINATE UP TO THIS POINT = 0.13392 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.950176 0.227037 -0.484028 2 7 0 2.799294 -0.311082 0.462569 3 8 0 0.764064 -0.349772 0.146583 4 16 0 -1.007695 0.102367 -0.512060 5 6 0 -1.782084 -1.286353 0.314060 6 1 0 -1.579269 -2.174838 -0.286993 7 1 0 -1.342833 -1.401489 1.306874 8 1 0 -2.856845 -1.109975 0.380295 9 1 0 2.074217 -0.198895 -1.489472 10 1 0 1.821780 1.322727 -0.557078 11 1 0 2.775080 0.325254 1.264471 12 7 0 -1.422320 1.354322 0.545695 13 1 0 -0.719390 1.427530 1.280657 14 1 0 -1.464690 2.231285 0.034005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.380804 0.000000 3 O 1.461931 2.059977 0.000000 4 S 2.960630 3.951456 1.943546 0.000000 5 C 4.105735 4.686388 2.718107 1.791842 0.000000 6 H 4.273735 4.817390 3.001676 2.358604 1.091697 7 H 4.086972 4.365668 2.625148 2.383783 1.091732 8 H 5.063804 5.712872 3.707224 2.384413 1.091150 9 H 1.098964 2.085374 2.101414 3.247195 4.393899 10 H 1.105603 2.159756 2.100275 3.081758 4.533654 11 H 1.935810 1.023990 2.397815 4.185108 4.926287 12 N 3.702003 4.538998 2.800625 1.690607 2.675117 13 H 3.417876 4.009137 2.577899 2.247890 3.070634 14 H 3.993329 4.982857 3.412019 2.244844 3.543014 6 7 8 9 10 6 H 0.000000 7 H 1.787283 0.000000 8 H 1.792040 1.798822 0.000000 9 H 4.324149 4.576245 5.351772 0.000000 10 H 4.886004 4.572794 5.355953 1.802336 0.000000 11 H 5.255269 4.465495 5.878795 2.889661 2.285120 12 N 3.629459 2.860106 2.856217 4.333608 3.426556 13 H 4.021688 2.897019 3.437775 4.257125 3.137801 14 H 4.419286 3.851246 3.636211 4.555285 3.460598 11 12 13 14 11 H 0.000000 12 N 4.381071 0.000000 13 H 3.664232 1.019626 0.000000 14 H 4.808602 1.016212 1.660011 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3661005 1.5687958 1.3995033 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.3380271128 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 319.3331358024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.926 1.100 1.950176 0.227037 -0.484028 2 N 2 1.830 1.100 2.799294 -0.311082 0.462569 3 O 3 1.750 1.100 0.764064 -0.349772 0.146583 4 S 4 2.018 1.100 -1.007695 0.102367 -0.512060 5 C 5 1.926 1.100 -1.782084 -1.286353 0.314060 6 H 6 1.443 1.100 -1.579269 -2.174838 -0.286993 7 H 7 1.443 1.100 -1.342833 -1.401489 1.306874 8 H 8 1.443 1.100 -2.856845 -1.109975 0.380295 9 H 9 1.443 1.100 2.074217 -0.198895 -1.489472 10 H 10 1.443 1.100 1.821780 1.322727 -0.557078 11 H 11 1.443 1.100 2.775080 0.325254 1.264471 12 N 12 1.830 1.100 -1.422320 1.354322 0.545695 13 H 13 1.443 1.100 -0.719390 1.427530 1.280657 14 H 14 1.443 1.100 -1.464690 2.231285 0.034005 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00625 SCF Done: E(RwB97XD) = -663.667822165 A.U. after 13 cycles Convg = 0.5470D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001376733 -0.000497203 0.001229068 2 7 0.002209556 0.000891344 -0.000962897 3 8 -0.009159554 0.001003948 -0.002982477 4 16 0.005759267 -0.000983134 0.003404908 5 6 0.000080224 0.000025639 -0.000128348 6 1 0.000023331 -0.000002365 0.000008658 7 1 -0.000073227 0.000027292 0.000029467 8 1 0.000025827 0.000092825 -0.000123034 9 1 -0.000086062 -0.000073371 0.000105621 10 1 -0.000119281 -0.000074250 0.000073725 11 1 0.000125903 0.000005284 -0.000006376 12 7 -0.000032769 -0.000266460 -0.000780275 13 1 -0.000357153 -0.000136196 0.000157628 14 1 0.000227204 -0.000013354 -0.000025667 ------------------------------------------------------------------- Cartesian Forces: Max 0.009159554 RMS 0.001894928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.950396 0.227114 -0.484094 2 7 0 2.799222 -0.311084 0.462549 3 8 0 0.764024 -0.349833 0.146643 4 16 0 -1.007704 0.102374 -0.512056 5 6 0 -1.782123 -1.286359 0.314031 6 1 0 -1.579245 -2.174867 -0.286966 7 1 0 -1.342842 -1.401429 1.306847 8 1 0 -2.856879 -1.110059 0.380311 9 1 0 2.074167 -0.198967 -1.489467 10 1 0 1.821674 1.322730 -0.557024 11 1 0 2.775151 0.325293 1.264431 12 7 0 -1.422323 1.354321 0.545719 13 1 0 -0.719454 1.427570 1.280576 14 1 0 -1.464737 2.231259 0.034042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.380687 0.000000 3 O 1.462250 2.059934 0.000000 4 S 2.960861 3.951391 1.943552 0.000000 5 C 4.106008 4.686357 2.718081 1.791850 0.000000 6 H 4.273960 4.817305 3.001612 2.358633 1.091697 7 H 4.087180 4.365591 2.625036 2.383726 1.091737 8 H 5.064101 5.712845 3.707220 2.384483 1.091135 9 H 1.098927 2.085340 2.101450 3.247163 4.393859 10 H 1.105559 2.159740 2.100295 3.081667 4.533590 11 H 1.935768 1.023997 2.397890 4.185163 4.926401 12 N 3.702208 4.538935 2.800628 1.690612 2.675132 13 H 3.418077 4.009135 2.577920 2.247834 3.070649 14 H 3.993518 4.982817 3.412050 2.244828 3.542988 6 7 8 9 10 6 H 0.000000 7 H 1.787269 0.000000 8 H 1.792044 1.798798 0.000000 9 H 4.324073 4.576160 5.351763 0.000000 10 H 4.885935 4.572660 5.355924 1.802433 0.000000 11 H 5.255321 4.465561 5.878917 2.889668 2.285103 12 N 3.629484 2.860034 2.856305 4.333605 3.426450 13 H 4.021688 2.896987 3.437822 4.257121 3.137690 14 H 4.419288 3.851144 3.636257 4.555318 3.460532 11 12 13 14 11 H 0.000000 12 N 4.381123 0.000000 13 H 3.664361 1.019512 0.000000 14 H 4.808660 1.016185 1.659882 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3659812 1.5687647 1.3994737 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.3347405007 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 319.3298492400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.950396 0.227114 -0.484094 2 N 2 1.830 1.100 2.799222 -0.311084 0.462549 3 O 3 1.750 1.100 0.764024 -0.349833 0.146643 4 S 4 2.018 1.100 -1.007704 0.102374 -0.512056 5 C 5 1.925 1.100 -1.782123 -1.286359 0.314031 6 H 6 1.443 1.100 -1.579245 -2.174867 -0.286966 7 H 7 1.443 1.100 -1.342842 -1.401429 1.306847 8 H 8 1.443 1.100 -2.856879 -1.110059 0.380311 9 H 9 1.443 1.100 2.074167 -0.198967 -1.489467 10 H 10 1.443 1.100 1.821674 1.322730 -0.557024 11 H 11 1.443 1.100 2.775151 0.325293 1.264431 12 N 12 1.830 1.100 -1.422323 1.354321 0.545719 13 H 13 1.443 1.100 -0.719454 1.427570 1.280576 14 H 14 1.443 1.100 -1.464737 2.231259 0.034042 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00625 SCF Done: E(RwB97XD) = -663.667822337 A.U. after 9 cycles Convg = 0.4030D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001236631 -0.000558304 0.001284885 2 7 0.002273632 0.000891019 -0.000931701 3 8 -0.009132879 0.001059762 -0.003050584 4 16 0.005775294 -0.001002056 0.003424762 5 6 0.000090416 0.000023641 -0.000116260 6 1 0.000022618 -0.000000438 0.000005708 7 1 -0.000076904 0.000024744 0.000026954 8 1 0.000016295 0.000097074 -0.000127531 9 1 -0.000067364 -0.000062955 0.000087801 10 1 -0.000096884 -0.000056284 0.000060648 11 1 0.000124057 -0.000001126 -0.000013944 12 7 -0.000096512 -0.000285196 -0.000838774 13 1 -0.000290461 -0.000135345 0.000227203 14 1 0.000222062 0.000005464 -0.000039168 ------------------------------------------------------------------- Cartesian Forces: Max 0.009132879 RMS 0.001898323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000090 Magnitude of corrector gradient = 0.0122941184 Magnitude of analytic gradient = 0.0123025385 Magnitude of difference = 0.0000262306 Angle between gradients (degrees)= 0.1157 Pt 2 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13386 NET REACTION COORDINATE UP TO THIS POINT = 0.26778 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.952867 0.225942 -0.481464 2 7 0 2.803213 -0.309529 0.460947 3 8 0 0.750111 -0.348171 0.141940 4 16 0 -1.003295 0.101593 -0.509430 5 6 0 -1.781958 -1.286313 0.313816 6 1 0 -1.578709 -2.174872 -0.286817 7 1 0 -1.344756 -1.400846 1.307532 8 1 0 -2.856497 -1.107695 0.377196 9 1 0 2.072637 -0.200460 -1.487350 10 1 0 1.819465 1.321378 -0.555612 11 1 0 2.778132 0.325270 1.264100 12 7 0 -1.422493 1.353833 0.544246 13 1 0 -0.726409 1.424383 1.285959 14 1 0 -1.459498 2.231370 0.033045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.377664 0.000000 3 O 1.471347 2.078098 0.000000 4 S 2.958908 3.949704 1.923799 0.000000 5 C 4.107104 4.690368 2.705739 1.791740 0.000000 6 H 4.274790 4.820778 2.990664 2.358591 1.091608 7 H 4.089164 4.371879 2.618243 2.382282 1.091666 8 H 5.064174 5.716328 3.693215 2.383870 1.091125 9 H 1.099077 2.083627 2.103683 3.241747 4.391034 10 H 1.106017 2.158938 2.101783 3.075383 4.530585 11 H 1.933371 1.024038 2.413636 4.182659 4.928962 12 N 3.703684 4.542060 2.789064 1.689397 2.674450 13 H 3.426159 4.018126 2.575042 2.247190 3.067103 14 H 3.991327 4.980961 3.398273 2.244626 3.543572 6 7 8 9 10 6 H 0.000000 7 H 1.787681 0.000000 8 H 1.792351 1.799117 0.000000 9 H 4.321101 4.575027 5.347520 0.000000 10 H 4.882991 4.571007 5.351181 1.802283 0.000000 11 H 5.257198 4.469852 5.881244 2.888701 2.285307 12 N 3.628613 2.859528 2.853662 4.331183 3.423599 13 H 4.019289 2.892185 3.431405 4.262162 3.143799 14 H 4.419445 3.851035 3.635849 4.549876 3.453433 11 12 13 14 11 H 0.000000 12 N 4.384220 0.000000 13 H 3.672920 1.019632 0.000000 14 H 4.806893 1.016251 1.660855 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3800608 1.5706224 1.4005620 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.6379299436 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 319.6330373718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.952867 0.225942 -0.481464 2 N 2 1.830 1.100 2.803213 -0.309529 0.460947 3 O 3 1.750 1.100 0.750111 -0.348171 0.141940 4 S 4 2.018 1.100 -1.003295 0.101593 -0.509430 5 C 5 1.925 1.100 -1.781958 -1.286313 0.313816 6 H 6 1.443 1.100 -1.578709 -2.174872 -0.286817 7 H 7 1.443 1.100 -1.344756 -1.400846 1.307532 8 H 8 1.443 1.100 -2.856497 -1.107695 0.377196 9 H 9 1.443 1.100 2.072637 -0.200460 -1.487350 10 H 10 1.443 1.100 1.819465 1.321378 -0.555612 11 H 11 1.443 1.100 2.778132 0.325270 1.264100 12 N 12 1.830 1.100 -1.422493 1.353833 0.544246 13 H 13 1.443 1.100 -0.726409 1.424383 1.285959 14 H 14 1.443 1.100 -1.459498 2.231370 0.033045 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -663.668311753 A.U. after 13 cycles Convg = 0.5028D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002255939 -0.000709823 0.001784482 2 7 0.003280513 0.001359245 -0.001436746 3 8 -0.013974070 0.001511233 -0.004496379 4 16 0.008772955 -0.001574662 0.005208143 5 6 0.000077629 0.000045652 -0.000168391 6 1 0.000033973 -0.000002719 0.000010744 7 1 -0.000115648 0.000044012 0.000039117 8 1 0.000029113 0.000137383 -0.000191247 9 1 -0.000121392 -0.000108340 0.000150055 10 1 -0.000171348 -0.000104363 0.000111418 11 1 0.000199079 0.000005258 -0.000018423 12 7 -0.000100265 -0.000391472 -0.001227425 13 1 -0.000499129 -0.000200243 0.000276451 14 1 0.000332650 -0.000011160 -0.000041799 ------------------------------------------------------------------- Cartesian Forces: Max 0.013974070 RMS 0.002887562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 0.40167 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955867 0.224966 -0.479045 2 7 0 2.806966 -0.307976 0.459319 3 8 0 0.736115 -0.346631 0.137406 4 16 0 -0.998891 0.100786 -0.506803 5 6 0 -1.781883 -1.286254 0.313598 6 1 0 -1.578160 -2.174898 -0.286601 7 1 0 -1.346685 -1.400128 1.308192 8 1 0 -2.856198 -1.105469 0.374108 9 1 0 2.070987 -0.202108 -1.485275 10 1 0 1.817025 1.320047 -0.554065 11 1 0 2.781344 0.325371 1.263654 12 7 0 -1.422677 1.353367 0.542785 13 1 0 -0.733578 1.421199 1.291273 14 1 0 -1.454221 2.231482 0.032136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374381 0.000000 3 O 1.481395 2.096079 0.000000 4 S 2.957497 3.947788 1.904057 0.000000 5 C 4.108874 4.694230 2.693371 1.791651 0.000000 6 H 4.276182 4.824016 2.979633 2.358555 1.091526 7 H 4.091698 4.377921 2.611254 2.380737 1.091596 8 H 5.064968 5.719675 3.679208 2.383409 1.091099 9 H 1.099155 2.081903 2.106149 3.236248 4.388157 10 H 1.106394 2.158098 2.103405 3.068911 4.527447 11 H 1.930931 1.024080 2.429606 4.180328 4.931834 12 N 3.705670 4.544987 2.777536 1.688250 2.673790 13 H 3.434839 4.027114 2.572281 2.246544 3.063510 14 H 3.989501 4.978860 3.384571 2.244470 3.544157 6 7 8 9 10 6 H 0.000000 7 H 1.788075 0.000000 8 H 1.792650 1.799435 0.000000 9 H 4.317985 4.573750 5.343268 0.000000 10 H 4.879904 4.569071 5.346367 1.802388 0.000000 11 H 5.259269 4.474366 5.883917 2.887811 2.285475 12 N 3.627770 2.858908 2.851194 4.328766 3.420505 13 H 4.016830 2.887225 3.425019 4.267310 3.149775 14 H 4.419631 3.850775 3.635619 4.544445 3.446069 11 12 13 14 11 H 0.000000 12 N 4.387508 0.000000 13 H 3.681886 1.019653 0.000000 14 H 4.805196 1.016289 1.661719 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3937999 1.5723808 1.4015698 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.9413074755 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 319.9364135647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.955867 0.224966 -0.479045 2 N 2 1.830 1.100 2.806966 -0.307976 0.459319 3 O 3 1.750 1.100 0.736115 -0.346631 0.137406 4 S 4 2.018 1.100 -0.998891 0.100786 -0.506803 5 C 5 1.925 1.100 -1.781883 -1.286254 0.313598 6 H 6 1.443 1.100 -1.578160 -2.174898 -0.286601 7 H 7 1.443 1.100 -1.346685 -1.400128 1.308192 8 H 8 1.443 1.100 -2.856198 -1.105469 0.374108 9 H 9 1.443 1.100 2.070987 -0.202108 -1.485275 10 H 10 1.443 1.100 1.817025 1.320047 -0.554065 11 H 11 1.443 1.100 2.781344 0.325371 1.263654 12 N 12 1.830 1.100 -1.422677 1.353367 0.542785 13 H 13 1.443 1.100 -0.733578 1.421199 1.291273 14 H 14 1.443 1.100 -1.454221 2.231482 0.032136 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00624 SCF Done: E(RwB97XD) = -663.669010202 A.U. after 13 cycles Convg = 0.4303D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003334507 -0.000846619 0.002286086 2 7 0.004319483 0.001826765 -0.001930022 3 8 -0.019108976 0.002000046 -0.006025321 4 16 0.011988743 -0.002238368 0.007126252 5 6 0.000030357 0.000071631 -0.000230577 6 1 0.000044322 -0.000002513 0.000016704 7 1 -0.000155769 0.000062511 0.000051818 8 1 0.000026380 0.000173898 -0.000252685 9 1 -0.000151005 -0.000141696 0.000188933 10 1 -0.000214619 -0.000134414 0.000146628 11 1 0.000271855 0.000014652 -0.000033147 12 7 -0.000171182 -0.000513268 -0.001669876 13 1 -0.000650757 -0.000263090 0.000379382 14 1 0.000436660 -0.000009535 -0.000054174 ------------------------------------------------------------------- Cartesian Forces: Max 0.019108976 RMS 0.003940333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13388 NET REACTION COORDINATE UP TO THIS POINT = 0.53556 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.959238 0.224154 -0.476817 2 7 0 2.810530 -0.306448 0.457706 3 8 0 0.722047 -0.345159 0.132982 4 16 0 -0.994474 0.099944 -0.504171 5 6 0 -1.781889 -1.286188 0.313371 6 1 0 -1.577649 -2.174915 -0.286390 7 1 0 -1.348548 -1.399381 1.308784 8 1 0 -2.855992 -1.103418 0.371147 9 1 0 2.069373 -0.203758 -1.483299 10 1 0 1.814636 1.318772 -0.552466 11 1 0 2.784568 0.325554 1.263142 12 7 0 -1.422863 1.352924 0.541359 13 1 0 -0.740599 1.418185 1.296314 14 1 0 -1.449219 2.231586 0.031307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.370973 0.000000 3 O 1.492185 2.113931 0.000000 4 S 2.956449 3.945683 1.884283 0.000000 5 C 4.111151 4.697981 2.681001 1.791580 0.000000 6 H 4.278010 4.827107 2.968582 2.358497 1.091450 7 H 4.094593 4.383693 2.604085 2.379107 1.091532 8 H 5.066353 5.722947 3.665248 2.383173 1.091073 9 H 1.099201 2.080230 2.108944 3.230802 4.385419 10 H 1.106717 2.157218 2.105292 3.062510 4.524431 11 H 1.928447 1.024123 2.445631 4.177972 4.934805 12 N 3.708020 4.547760 2.766025 1.687190 2.673162 13 H 3.443665 4.035856 2.569447 2.245875 3.060081 14 H 3.988177 4.976835 3.371105 2.244421 3.544709 6 7 8 9 10 6 H 0.000000 7 H 1.788440 0.000000 8 H 1.792936 1.799762 0.000000 9 H 4.314954 4.572464 5.339249 0.000000 10 H 4.876909 4.567093 5.341800 1.802619 0.000000 11 H 5.261400 4.478854 5.886725 2.886973 2.285538 12 N 3.626952 2.858260 2.848938 4.326454 3.417457 13 H 4.014470 2.882436 3.418962 4.272340 3.155486 14 H 4.419805 3.850455 3.635485 4.539319 3.439007 11 12 13 14 11 H 0.000000 12 N 4.390778 0.000000 13 H 3.690765 1.019656 0.000000 14 H 4.803678 1.016314 1.662530 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4071881 1.5740594 1.4025122 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.2462161886 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 320.2413210138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.959238 0.224154 -0.476817 2 N 2 1.830 1.100 2.810530 -0.306448 0.457706 3 O 3 1.750 1.100 0.722047 -0.345159 0.132982 4 S 4 2.018 1.100 -0.994474 0.099944 -0.504171 5 C 5 1.925 1.100 -1.781889 -1.286188 0.313371 6 H 6 1.443 1.100 -1.577649 -2.174915 -0.286390 7 H 7 1.443 1.100 -1.348548 -1.399381 1.308784 8 H 8 1.443 1.100 -2.855992 -1.103418 0.371147 9 H 9 1.443 1.100 2.069373 -0.203758 -1.483299 10 H 10 1.443 1.100 1.814636 1.318772 -0.552466 11 H 11 1.443 1.100 2.784568 0.325554 1.263142 12 N 12 1.830 1.100 -1.422863 1.352924 0.541359 13 H 13 1.443 1.100 -0.740599 1.418185 1.296314 14 H 14 1.443 1.100 -1.449219 2.231586 0.031307 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00623 SCF Done: E(RwB97XD) = -663.669928072 A.U. after 13 cycles Convg = 0.3639D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004633216 -0.000924813 0.002738560 2 7 0.005298898 0.002306275 -0.002445142 3 8 -0.024471211 0.002478285 -0.007561080 4 16 0.015320512 -0.002964685 0.009127135 5 6 -0.000055409 0.000097453 -0.000298742 6 1 0.000053175 -0.000003178 0.000022756 7 1 -0.000196936 0.000082790 0.000063147 8 1 0.000021535 0.000210793 -0.000314782 9 1 -0.000182263 -0.000179612 0.000229282 10 1 -0.000261658 -0.000162880 0.000187046 11 1 0.000352298 0.000025811 -0.000051849 12 7 -0.000253676 -0.000639869 -0.002114098 13 1 -0.000795126 -0.000323404 0.000491932 14 1 0.000536646 -0.000002964 -0.000074165 ------------------------------------------------------------------- Cartesian Forces: Max 0.024471211 RMS 0.005035709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 0.66944 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.962909 0.223471 -0.474741 2 7 0 2.813955 -0.304937 0.456103 3 8 0 0.707935 -0.343739 0.128645 4 16 0 -0.990057 0.099074 -0.501535 5 6 0 -1.781962 -1.286116 0.313142 6 1 0 -1.577176 -2.174930 -0.286174 7 1 0 -1.350373 -1.398611 1.309332 8 1 0 -2.855864 -1.101489 0.368276 9 1 0 2.067797 -0.205421 -1.481384 10 1 0 1.812299 1.317527 -0.550813 11 1 0 2.787829 0.325800 1.262580 12 7 0 -1.423055 1.352499 0.539960 13 1 0 -0.747504 1.415284 1.301158 14 1 0 -1.444397 2.231683 0.030514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.367467 0.000000 3 O 1.503583 2.131679 0.000000 4 S 2.955706 3.943450 1.864507 0.000000 5 C 4.113839 4.701660 2.668652 1.791526 0.000000 6 H 4.280197 4.830102 2.957544 2.358429 1.091379 7 H 4.097793 4.389277 2.596807 2.377421 1.091476 8 H 5.068211 5.726172 3.651338 2.383099 1.091050 9 H 1.099218 2.078584 2.112002 3.225413 4.382793 10 H 1.106990 2.156289 2.107389 3.056183 4.521514 11 H 1.925940 1.024166 2.461716 4.175635 4.937884 12 N 3.710670 4.550426 2.754546 1.686201 2.672555 13 H 3.452618 4.044411 2.566564 2.245205 3.056770 14 H 3.987221 4.974849 3.357821 2.244442 3.545242 6 7 8 9 10 6 H 0.000000 7 H 1.788785 0.000000 8 H 1.793216 1.800103 0.000000 9 H 4.311998 4.571180 5.335411 0.000000 10 H 4.873996 4.565089 5.337425 1.802944 0.000000 11 H 5.263607 4.483357 5.889669 2.886170 2.285514 12 N 3.626156 2.857590 2.846836 4.324233 3.414458 13 H 4.012184 2.877764 3.413151 4.277282 3.161004 14 H 4.419973 3.850098 3.635431 4.534403 3.432156 11 12 13 14 11 H 0.000000 12 N 4.394068 0.000000 13 H 3.699599 1.019673 0.000000 14 H 4.802303 1.016344 1.663342 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4203160 1.5756517 1.4033854 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.5541325967 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 320.5492362221 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.962909 0.223471 -0.474741 2 N 2 1.830 1.100 2.813955 -0.304937 0.456103 3 O 3 1.750 1.100 0.707935 -0.343739 0.128645 4 S 4 2.018 1.100 -0.990057 0.099074 -0.501535 5 C 5 1.925 1.100 -1.781962 -1.286116 0.313142 6 H 6 1.443 1.100 -1.577176 -2.174930 -0.286174 7 H 7 1.443 1.100 -1.350373 -1.398611 1.309332 8 H 8 1.443 1.100 -2.855864 -1.101489 0.368276 9 H 9 1.443 1.100 2.067797 -0.205421 -1.481384 10 H 10 1.443 1.100 1.812299 1.317527 -0.550813 11 H 11 1.443 1.100 2.787829 0.325800 1.262580 12 N 12 1.830 1.100 -1.423055 1.352499 0.539960 13 H 13 1.443 1.100 -0.747504 1.415284 1.301158 14 H 14 1.443 1.100 -1.444397 2.231683 0.030514 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00622 SCF Done: E(RwB97XD) = -663.671070963 A.U. after 13 cycles Convg = 0.3329D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006191110 -0.000905413 0.003091015 2 7 0.006188117 0.002787835 -0.002972941 3 8 -0.029932788 0.002883862 -0.009010138 4 16 0.018646253 -0.003731249 0.011142655 5 6 -0.000189325 0.000130155 -0.000374797 6 1 0.000060737 -0.000003867 0.000029360 7 1 -0.000237943 0.000105453 0.000071537 8 1 0.000013736 0.000240785 -0.000373707 9 1 -0.000216538 -0.000222925 0.000270757 10 1 -0.000311981 -0.000193488 0.000236547 11 1 0.000441012 0.000039473 -0.000073898 12 7 -0.000337068 -0.000748948 -0.002537526 13 1 -0.000948689 -0.000379451 0.000589110 14 1 0.000633367 -0.000002225 -0.000087973 ------------------------------------------------------------------- Cartesian Forces: Max 0.029932788 RMS 0.006142719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 0.80333 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.966946 0.222940 -0.472834 2 7 0 2.817233 -0.303439 0.454502 3 8 0 0.693783 -0.342398 0.124422 4 16 0 -0.985656 0.098179 -0.498899 5 6 0 -1.782118 -1.286035 0.312904 6 1 0 -1.576731 -2.174946 -0.285944 7 1 0 -1.352185 -1.397799 1.309839 8 1 0 -2.855828 -1.099701 0.365478 9 1 0 2.066247 -0.207125 -1.479520 10 1 0 1.809997 1.316305 -0.549070 11 1 0 2.791199 0.326121 1.261949 12 7 0 -1.423261 1.352094 0.538588 13 1 0 -0.754355 1.412475 1.305845 14 1 0 -1.439703 2.231774 0.029767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.363823 0.000000 3 O 1.515673 2.149304 0.000000 4 S 2.955352 3.941096 1.844764 0.000000 5 C 4.117022 4.705271 2.656325 1.791486 0.000000 6 H 4.282807 4.832983 2.946501 2.358350 1.091314 7 H 4.101383 4.394686 2.589414 2.375673 1.091427 8 H 5.070631 5.729361 3.637493 2.383192 1.091026 9 H 1.099197 2.076944 2.115322 3.220084 4.380268 10 H 1.107199 2.155284 2.109696 3.049922 4.518679 11 H 1.923411 1.024204 2.477910 4.173389 4.941150 12 N 3.713686 4.552982 2.743121 1.685284 2.671972 13 H 3.461816 4.052824 2.563677 2.244544 3.053553 14 H 3.986638 4.972847 3.344710 2.244521 3.545757 6 7 8 9 10 6 H 0.000000 7 H 1.789106 0.000000 8 H 1.793486 1.800451 0.000000 9 H 4.309088 4.569891 5.331748 0.000000 10 H 4.871139 4.563035 5.333236 1.803396 0.000000 11 H 5.265940 4.487964 5.892838 2.885404 2.285391 12 N 3.625386 2.856885 2.844911 4.322105 3.411486 13 H 4.009948 2.873161 3.407566 4.282191 3.166364 14 H 4.420139 3.849680 3.635496 4.529665 3.425447 11 12 13 14 11 H 0.000000 12 N 4.397447 0.000000 13 H 3.708510 1.019688 0.000000 14 H 4.801075 1.016369 1.664130 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4331503 1.5771317 1.4041684 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8637197026 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 320.8588222252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.966946 0.222940 -0.472834 2 N 2 1.830 1.100 2.817233 -0.303439 0.454502 3 O 3 1.750 1.100 0.693783 -0.342398 0.124422 4 S 4 2.018 1.100 -0.985656 0.098179 -0.498899 5 C 5 1.925 1.100 -1.782118 -1.286035 0.312904 6 H 6 1.443 1.100 -1.576731 -2.174946 -0.285944 7 H 7 1.443 1.100 -1.352185 -1.397799 1.309839 8 H 8 1.443 1.100 -2.855828 -1.099701 0.365478 9 H 9 1.443 1.100 2.066247 -0.207125 -1.479520 10 H 10 1.443 1.100 1.809997 1.316305 -0.549070 11 H 11 1.443 1.100 2.791199 0.326121 1.261949 12 N 12 1.830 1.100 -1.423261 1.352094 0.538588 13 H 13 1.443 1.100 -0.754355 1.412475 1.305845 14 H 14 1.443 1.100 -1.439703 2.231774 0.029767 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00621 SCF Done: E(RwB97XD) = -663.672439886 A.U. after 13 cycles Convg = 0.3475D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007962340 -0.000788571 0.003333984 2 7 0.007001808 0.003255225 -0.003491837 3 8 -0.035404016 0.003215981 -0.010352677 4 16 0.021908957 -0.004534297 0.013143237 5 6 -0.000380223 0.000170754 -0.000459743 6 1 0.000066276 -0.000004473 0.000036590 7 1 -0.000278266 0.000129323 0.000077502 8 1 -0.000000087 0.000262037 -0.000428190 9 1 -0.000247066 -0.000266944 0.000308859 10 1 -0.000356267 -0.000222607 0.000290968 11 1 0.000536277 0.000056714 -0.000099339 12 7 -0.000437059 -0.000840839 -0.002939938 13 1 -0.001097669 -0.000431580 0.000679227 14 1 0.000724994 -0.000000722 -0.000098644 ------------------------------------------------------------------- Cartesian Forces: Max 0.035404016 RMS 0.007245170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 0.93722 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.971349 0.222566 -0.471103 2 7 0 2.820377 -0.301957 0.452907 3 8 0 0.679597 -0.341137 0.120319 4 16 0 -0.981278 0.097257 -0.496266 5 6 0 -1.782362 -1.285943 0.312655 6 1 0 -1.576323 -2.174962 -0.285703 7 1 0 -1.353979 -1.396954 1.310297 8 1 0 -2.855894 -1.098063 0.362763 9 1 0 2.064739 -0.208861 -1.477708 10 1 0 1.807763 1.315104 -0.547229 11 1 0 2.794682 0.326513 1.261253 12 7 0 -1.423482 1.351712 0.537246 13 1 0 -0.761133 1.409764 1.310362 14 1 0 -1.435142 2.231862 0.029071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.360061 0.000000 3 O 1.528451 2.166815 0.000000 4 S 2.955393 3.938639 1.825068 0.000000 5 C 4.120706 4.708832 2.644030 1.791460 0.000000 6 H 4.285848 4.835769 2.935463 2.358261 1.091256 7 H 4.105368 4.399930 2.581905 2.373867 1.091387 8 H 5.073625 5.732535 3.623730 2.383465 1.091000 9 H 1.099138 2.075314 2.118915 3.214834 4.377863 10 H 1.107336 2.154192 2.112229 3.043764 4.515954 11 H 1.920869 1.024235 2.494208 4.171248 4.944611 12 N 3.717071 4.555444 2.731759 1.684443 2.671415 13 H 3.471241 4.061087 2.560773 2.243890 3.050436 14 H 3.986430 4.970846 3.331782 2.244662 3.546256 6 7 8 9 10 6 H 0.000000 7 H 1.789399 0.000000 8 H 1.793745 1.800807 0.000000 9 H 4.306246 4.568607 5.328287 0.000000 10 H 4.868367 4.560951 5.329274 1.803967 0.000000 11 H 5.268409 4.492676 5.896246 2.884674 2.285154 12 N 3.624643 2.856152 2.843176 4.320082 3.408573 13 H 4.007770 2.868646 3.402229 4.287054 3.171566 14 H 4.420307 3.849212 3.635696 4.525116 3.418918 11 12 13 14 11 H 0.000000 12 N 4.400923 0.000000 13 H 3.717481 1.019698 0.000000 14 H 4.800004 1.016386 1.664885 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4456688 1.5784873 1.4048520 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.1745380628 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 321.1696396130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.971349 0.222566 -0.471103 2 N 2 1.830 1.100 2.820377 -0.301957 0.452907 3 O 3 1.750 1.100 0.679597 -0.341137 0.120319 4 S 4 2.018 1.100 -0.981278 0.097257 -0.496266 5 C 5 1.925 1.100 -1.782362 -1.285943 0.312655 6 H 6 1.443 1.100 -1.576323 -2.174962 -0.285703 7 H 7 1.443 1.100 -1.353979 -1.396954 1.310297 8 H 8 1.443 1.100 -2.855894 -1.098063 0.362763 9 H 9 1.443 1.100 2.064739 -0.208861 -1.477708 10 H 10 1.443 1.100 1.807763 1.315104 -0.547229 11 H 11 1.443 1.100 2.794682 0.326513 1.261253 12 N 12 1.830 1.100 -1.423482 1.351712 0.537246 13 H 13 1.443 1.100 -0.761133 1.409764 1.310362 14 H 14 1.443 1.100 -1.435142 2.231862 0.029071 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00621 SCF Done: E(RwB97XD) = -663.674033991 A.U. after 13 cycles Convg = 0.3922D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009927684 -0.000572471 0.003458005 2 7 0.007729300 0.003703037 -0.003992407 3 8 -0.040852710 0.003479156 -0.011587403 4 16 0.025105889 -0.005380475 0.015115173 5 6 -0.000627481 0.000220370 -0.000552676 6 1 0.000070050 -0.000004532 0.000044376 7 1 -0.000319082 0.000154028 0.000081227 8 1 -0.000020233 0.000274311 -0.000477551 9 1 -0.000272837 -0.000311690 0.000344059 10 1 -0.000392031 -0.000250652 0.000351754 11 1 0.000638805 0.000077184 -0.000127580 12 7 -0.000559103 -0.000910294 -0.003311489 13 1 -0.001239328 -0.000479362 0.000761844 14 1 0.000811078 0.000001388 -0.000107333 ------------------------------------------------------------------- Cartesian Forces: Max 0.040852710 RMS 0.008339025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 1.07111 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.976108 0.222353 -0.469557 2 7 0 2.823387 -0.300495 0.451326 3 8 0 0.665385 -0.339956 0.116335 4 16 0 -0.976923 0.096307 -0.493638 5 6 0 -1.782695 -1.285838 0.312396 6 1 0 -1.575949 -2.174976 -0.285450 7 1 0 -1.355766 -1.396082 1.310711 8 1 0 -2.856067 -1.096586 0.360137 9 1 0 2.063289 -0.210623 -1.475947 10 1 0 1.805631 1.313921 -0.545280 11 1 0 2.798287 0.326975 1.260493 12 7 0 -1.423724 1.351355 0.535939 13 1 0 -0.767819 1.407149 1.314706 14 1 0 -1.430708 2.231948 0.028423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.356199 0.000000 3 O 1.541900 2.184203 0.000000 4 S 2.955818 3.936084 1.805428 0.000000 5 C 4.124887 4.712345 2.631773 1.791448 0.000000 6 H 4.289312 4.838458 2.924434 2.358156 1.091205 7 H 4.109754 4.405017 2.574294 2.372008 1.091355 8 H 5.077195 5.735702 3.610063 2.383927 1.090974 9 H 1.099040 2.073693 2.122786 3.209677 4.375597 10 H 1.107393 2.152995 2.114996 3.037739 4.513363 11 H 1.918332 1.024256 2.510611 4.169220 4.948278 12 N 3.720823 4.557819 2.720474 1.683688 2.670884 13 H 3.480873 4.069181 2.557840 2.243243 3.047422 14 H 3.986584 4.968846 3.319040 2.244867 3.546739 6 7 8 9 10 6 H 0.000000 7 H 1.789661 0.000000 8 H 1.793992 1.801164 0.000000 9 H 4.303489 4.567353 5.325054 0.000000 10 H 4.865697 4.558866 5.325576 1.804651 0.000000 11 H 5.271020 4.497512 5.899907 2.883980 2.284786 12 N 3.623930 2.855399 2.841643 4.318184 3.405755 13 H 4.005646 2.864229 3.397157 4.291865 3.176616 14 H 4.420474 3.848699 3.636045 4.520763 3.412594 11 12 13 14 11 H 0.000000 12 N 4.404510 0.000000 13 H 3.726504 1.019707 0.000000 14 H 4.799095 1.016397 1.665605 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4578472 1.5797147 1.4054338 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.4865441952 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 321.4816449249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.976108 0.222353 -0.469557 2 N 2 1.830 1.100 2.823387 -0.300495 0.451326 3 O 3 1.750 1.100 0.665385 -0.339956 0.116335 4 S 4 2.018 1.100 -0.976923 0.096307 -0.493638 5 C 5 1.925 1.100 -1.782695 -1.285838 0.312396 6 H 6 1.443 1.100 -1.575949 -2.174976 -0.285450 7 H 7 1.443 1.100 -1.355766 -1.396082 1.310711 8 H 8 1.443 1.100 -2.856067 -1.096586 0.360137 9 H 9 1.443 1.100 2.063289 -0.210623 -1.475947 10 H 10 1.443 1.100 1.805631 1.313921 -0.545280 11 H 11 1.443 1.100 2.798287 0.326975 1.260493 12 N 12 1.830 1.100 -1.423724 1.351355 0.535939 13 H 13 1.443 1.100 -0.767819 1.407149 1.314706 14 H 14 1.443 1.100 -1.430708 2.231948 0.028423 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00620 SCF Done: E(RwB97XD) = -663.675850421 A.U. after 12 cycles Convg = 0.9169D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012054159 -0.000260001 0.003458203 2 7 0.008360274 0.004124352 -0.004463547 3 8 -0.046174224 0.003670606 -0.012696649 4 16 0.028173191 -0.006258733 0.017025473 5 6 -0.000932566 0.000279012 -0.000652355 6 1 0.000071742 -0.000004481 0.000052582 7 1 -0.000359798 0.000178717 0.000082818 8 1 -0.000046035 0.000277437 -0.000521532 9 1 -0.000293767 -0.000356483 0.000377114 10 1 -0.000418291 -0.000276763 0.000418155 11 1 0.000746910 0.000100975 -0.000157992 12 7 -0.000699551 -0.000957816 -0.003644197 13 1 -0.001373694 -0.000520594 0.000835469 14 1 0.000891651 0.000003772 -0.000113541 ------------------------------------------------------------------- Cartesian Forces: Max 0.046174224 RMS 0.009405277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 1.20500 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.981216 0.222302 -0.468200 2 7 0 2.826270 -0.299053 0.449761 3 8 0 0.651158 -0.338856 0.112472 4 16 0 -0.972595 0.095328 -0.491016 5 6 0 -1.783123 -1.285721 0.312124 6 1 0 -1.575614 -2.174988 -0.285185 7 1 0 -1.357553 -1.395189 1.311081 8 1 0 -2.856354 -1.095274 0.357598 9 1 0 2.061906 -0.212411 -1.474231 10 1 0 1.803624 1.312755 -0.543217 11 1 0 2.802022 0.327509 1.259673 12 7 0 -1.423988 1.351025 0.534668 13 1 0 -0.774417 1.404635 1.318889 14 1 0 -1.426384 2.232034 0.027822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.352249 0.000000 3 O 1.555999 2.201467 0.000000 4 S 2.956627 3.933442 1.785857 0.000000 5 C 4.129563 4.715820 2.619568 1.791448 0.000000 6 H 4.293196 4.841059 2.913421 2.358036 1.091162 7 H 4.114547 4.409961 2.566598 2.370103 1.091334 8 H 5.081341 5.738873 3.596511 2.384581 1.090945 9 H 1.098902 2.072077 2.126928 3.204623 4.373478 10 H 1.107364 2.151682 2.118000 3.031871 4.510924 11 H 1.915811 1.024268 2.527118 4.167319 4.952162 12 N 3.724940 4.560116 2.709277 1.683021 2.670381 13 H 3.490718 4.077117 2.554891 2.242614 3.044516 14 H 3.987078 4.966839 3.306481 2.245134 3.547208 6 7 8 9 10 6 H 0.000000 7 H 1.789889 0.000000 8 H 1.794226 1.801522 0.000000 9 H 4.300824 4.566139 5.322060 0.000000 10 H 4.863144 4.556799 5.322167 1.805444 0.000000 11 H 5.273781 4.502487 5.903834 2.883317 2.284276 12 N 3.623247 2.854632 2.840318 4.316418 3.403054 13 H 4.003582 2.859916 3.392357 4.296637 3.181537 14 H 4.420642 3.848147 3.636557 4.516596 3.406480 11 12 13 14 11 H 0.000000 12 N 4.408217 0.000000 13 H 3.735588 1.019716 0.000000 14 H 4.798341 1.016402 1.666284 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4696780 1.5808060 1.4059083 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7997072004 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 321.7948072855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.981216 0.222302 -0.468200 2 N 2 1.830 1.100 2.826270 -0.299053 0.449761 3 O 3 1.750 1.100 0.651158 -0.338856 0.112472 4 S 4 2.018 1.100 -0.972595 0.095328 -0.491016 5 C 5 1.925 1.100 -1.783123 -1.285721 0.312124 6 H 6 1.443 1.100 -1.575614 -2.174988 -0.285185 7 H 7 1.443 1.100 -1.357553 -1.395189 1.311081 8 H 8 1.443 1.100 -2.856354 -1.095274 0.357598 9 H 9 1.443 1.100 2.061906 -0.212411 -1.474231 10 H 10 1.443 1.100 1.803624 1.312755 -0.543217 11 H 11 1.443 1.100 2.802022 0.327509 1.259673 12 N 12 1.830 1.100 -1.423988 1.351025 0.534668 13 H 13 1.443 1.100 -0.774417 1.404635 1.318889 14 H 14 1.443 1.100 -1.426384 2.232034 0.027822 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00619 SCF Done: E(RwB97XD) = -663.677881314 A.U. after 12 cycles Convg = 0.8188D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014298407 0.000148301 0.003326648 2 7 0.008886080 0.004506829 -0.004886603 3 8 -0.051203773 0.003773993 -0.013649486 4 16 0.031004201 -0.007144959 0.018821748 5 6 -0.001297347 0.000348344 -0.000756864 6 1 0.000071453 -0.000004028 0.000061403 7 1 -0.000400944 0.000202570 0.000082139 8 1 -0.000078651 0.000270011 -0.000558929 9 1 -0.000307974 -0.000400670 0.000407209 10 1 -0.000432356 -0.000301957 0.000490392 11 1 0.000858691 0.000127808 -0.000190285 12 7 -0.000864450 -0.000975651 -0.003927551 13 1 -0.001499377 -0.000555351 0.000896820 14 1 0.000966042 0.000004760 -0.000116640 ------------------------------------------------------------------- Cartesian Forces: Max 0.051203773 RMS 0.010412654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 1.33890 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.986675 0.222416 -0.467035 2 7 0 2.829036 -0.297632 0.448217 3 8 0 0.636928 -0.337841 0.108726 4 16 0 -0.968300 0.094320 -0.488401 5 6 0 -1.783652 -1.285587 0.311839 6 1 0 -1.575314 -2.174995 -0.284906 7 1 0 -1.359353 -1.394277 1.311410 8 1 0 -2.856764 -1.094135 0.355145 9 1 0 2.060604 -0.214223 -1.472555 10 1 0 1.801762 1.311599 -0.541023 11 1 0 2.805897 0.328117 1.258791 12 7 0 -1.424283 1.350724 0.533434 13 1 0 -0.780939 1.402213 1.322921 14 1 0 -1.422148 2.232118 0.027266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.348224 0.000000 3 O 1.570734 2.218605 0.000000 4 S 2.957827 3.930730 1.766375 0.000000 5 C 4.134742 4.719274 2.607429 1.791460 0.000000 6 H 4.297502 4.843579 2.902429 2.357895 1.091126 7 H 4.119766 4.414786 2.558837 2.368156 1.091323 8 H 5.086078 5.742073 3.583097 2.385433 1.090916 9 H 1.098722 2.070461 2.131333 3.199690 4.371520 10 H 1.107242 2.150235 2.121241 3.026182 4.508652 11 H 1.913314 1.024269 2.543733 4.165562 4.956281 12 N 3.729430 4.562353 2.698188 1.682445 2.669904 13 H 3.500793 4.084911 2.551941 2.242003 3.041708 14 H 3.987896 4.964817 3.294104 2.245456 3.547664 6 7 8 9 10 6 H 0.000000 7 H 1.790080 0.000000 8 H 1.794446 1.801879 0.000000 9 H 4.298259 4.564986 5.319327 0.000000 10 H 4.860717 4.554769 5.319073 1.806345 0.000000 11 H 5.276702 4.507629 5.908054 2.882680 2.283606 12 N 3.622594 2.853856 2.839212 4.314798 3.400493 13 H 4.001569 2.855705 3.387830 4.301385 3.186352 14 H 4.420810 3.847559 3.637250 4.512606 3.400574 11 12 13 14 11 H 0.000000 12 N 4.412062 0.000000 13 H 3.744755 1.019721 0.000000 14 H 4.797733 1.016399 1.666917 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4811539 1.5817482 1.4062653 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.1136768298 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 322.1087764719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.986675 0.222416 -0.467035 2 N 2 1.830 1.100 2.829036 -0.297632 0.448217 3 O 3 1.750 1.100 0.636928 -0.337841 0.108726 4 S 4 2.018 1.100 -0.968300 0.094320 -0.488401 5 C 5 1.925 1.100 -1.783652 -1.285587 0.311839 6 H 6 1.443 1.100 -1.575314 -2.174995 -0.284906 7 H 7 1.443 1.100 -1.359353 -1.394277 1.311410 8 H 8 1.443 1.100 -2.856764 -1.094135 0.355145 9 H 9 1.443 1.100 2.060604 -0.214223 -1.472555 10 H 10 1.443 1.100 1.801762 1.311599 -0.541023 11 H 11 1.443 1.100 2.805897 0.328117 1.258791 12 N 12 1.830 1.100 -1.424283 1.350724 0.533434 13 H 13 1.443 1.100 -0.780939 1.402213 1.322921 14 H 14 1.443 1.100 -1.422148 2.232118 0.027266 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00617 SCF Done: E(RwB97XD) = -663.680112761 A.U. after 12 cycles Convg = 0.7392D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016605184 0.000643967 0.003062623 2 7 0.009307050 0.004837636 -0.005242721 3 8 -0.055782302 0.003782800 -0.014420729 4 16 0.033493359 -0.008014933 0.020451984 5 6 -0.001720565 0.000427669 -0.000864805 6 1 0.000068259 -0.000003528 0.000070727 7 1 -0.000443026 0.000224354 0.000080099 8 1 -0.000117305 0.000251538 -0.000588956 9 1 -0.000314189 -0.000442706 0.000434150 10 1 -0.000432216 -0.000324660 0.000566614 11 1 0.000971032 0.000156733 -0.000224121 12 7 -0.001056096 -0.000963563 -0.004155301 13 1 -0.001613373 -0.000581302 0.000947397 14 1 0.001034189 0.000005997 -0.000116961 ------------------------------------------------------------------- Cartesian Forces: Max 0.055782302 RMS 0.011330764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 1.47279 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.992485 0.222697 -0.466064 2 7 0 2.831698 -0.296233 0.446699 3 8 0 0.622708 -0.336912 0.105096 4 16 0 -0.964046 0.093282 -0.485795 5 6 0 -1.784290 -1.285436 0.311541 6 1 0 -1.575055 -2.174999 -0.284610 7 1 0 -1.361185 -1.393353 1.311702 8 1 0 -2.857306 -1.093175 0.352774 9 1 0 2.059391 -0.216061 -1.470911 10 1 0 1.800068 1.310450 -0.538690 11 1 0 2.809919 0.328799 1.257847 12 7 0 -1.424612 1.350453 0.532238 13 1 0 -0.787400 1.399888 1.326816 14 1 0 -1.417978 2.232204 0.026755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.344137 0.000000 3 O 1.586088 2.235618 0.000000 4 S 2.959428 3.927970 1.747000 0.000000 5 C 4.140430 4.722725 2.595372 1.791482 0.000000 6 H 4.302234 4.846035 2.891470 2.357734 1.091099 7 H 4.125430 4.419521 2.551038 2.366178 1.091324 8 H 5.091413 5.745320 3.569842 2.386485 1.090884 9 H 1.098500 2.068844 2.135992 3.194890 4.369735 10 H 1.107025 2.148647 2.124720 3.020699 4.506566 11 H 1.910844 1.024256 2.560448 4.163960 4.960645 12 N 3.734300 4.564545 2.687224 1.681960 2.669455 13 H 3.511119 4.092591 2.549015 2.241423 3.039003 14 H 3.989015 4.962771 3.281903 2.245829 3.548109 6 7 8 9 10 6 H 0.000000 7 H 1.790230 0.000000 8 H 1.794650 1.802229 0.000000 9 H 4.295806 4.563912 5.316866 0.000000 10 H 4.858433 4.552803 5.316319 1.807352 0.000000 11 H 5.279789 4.512960 5.912580 2.882063 2.282758 12 N 3.621973 2.853079 2.838334 4.313335 3.398095 13 H 3.999614 2.851605 3.383583 4.306134 3.191097 14 H 4.420980 3.846944 3.638145 4.508780 3.394875 11 12 13 14 11 H 0.000000 12 N 4.416055 0.000000 13 H 3.754023 1.019724 0.000000 14 H 4.797254 1.016386 1.667494 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4922643 1.5825280 1.4064946 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.4280064015 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 322.4231058290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.992485 0.222697 -0.466064 2 N 2 1.830 1.100 2.831698 -0.296233 0.446699 3 O 3 1.750 1.100 0.622708 -0.336912 0.105096 4 S 4 2.018 1.100 -0.964046 0.093282 -0.485795 5 C 5 1.925 1.100 -1.784290 -1.285436 0.311541 6 H 6 1.443 1.100 -1.575055 -2.174999 -0.284610 7 H 7 1.443 1.100 -1.361185 -1.393353 1.311702 8 H 8 1.443 1.100 -2.857306 -1.093175 0.352774 9 H 9 1.443 1.100 2.059391 -0.216061 -1.470911 10 H 10 1.443 1.100 1.800068 1.310450 -0.538690 11 H 11 1.443 1.100 2.809919 0.328799 1.257847 12 N 12 1.830 1.100 -1.424612 1.350453 0.532238 13 H 13 1.443 1.100 -0.787400 1.399888 1.326816 14 H 14 1.443 1.100 -1.417978 2.232204 0.026755 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00616 SCF Done: E(RwB97XD) = -663.682524638 A.U. after 12 cycles Convg = 0.6758D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018920625 0.001216251 0.002671342 2 7 0.009631778 0.005106999 -0.005517892 3 8 -0.059738993 0.003685319 -0.014979825 4 16 0.035517287 -0.008839864 0.021858869 5 6 -0.002202044 0.000515924 -0.000973300 6 1 0.000063019 -0.000002142 0.000080699 7 1 -0.000486872 0.000243333 0.000077139 8 1 -0.000162990 0.000222060 -0.000611071 9 1 -0.000310527 -0.000481571 0.000456554 10 1 -0.000417095 -0.000343892 0.000645190 11 1 0.001081235 0.000187096 -0.000258268 12 7 -0.001276704 -0.000918315 -0.004321190 13 1 -0.001714184 -0.000598321 0.000986162 14 1 0.001095466 0.000007123 -0.000114409 ------------------------------------------------------------------- Cartesian Forces: Max 0.059738993 RMS 0.012126347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 1.60668 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.998655 0.223148 -0.465291 2 7 0 2.834274 -0.294856 0.445211 3 8 0 0.608512 -0.336074 0.101581 4 16 0 -0.959846 0.092216 -0.483197 5 6 0 -1.785046 -1.285266 0.311227 6 1 0 -1.574835 -2.174997 -0.284295 7 1 0 -1.363072 -1.392419 1.311963 8 1 0 -2.857994 -1.092402 0.350477 9 1 0 2.058285 -0.217925 -1.469295 10 1 0 1.798558 1.309308 -0.536206 11 1 0 2.814097 0.329556 1.256840 12 7 0 -1.424984 1.350215 0.531080 13 1 0 -0.793823 1.397654 1.330593 14 1 0 -1.413846 2.232292 0.026287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.340001 0.000000 3 O 1.602051 2.252509 0.000000 4 S 2.961450 3.925189 1.727757 0.000000 5 C 4.146647 4.726202 2.583416 1.791513 0.000000 6 H 4.307399 4.848438 2.880546 2.357547 1.091080 7 H 4.131573 4.424208 2.543233 2.364176 1.091337 8 H 5.097371 5.748650 3.556775 2.387739 1.090851 9 H 1.098237 2.067224 2.140900 3.190249 4.368142 10 H 1.106712 2.146911 2.128441 3.015446 4.504684 11 H 1.908404 1.024226 2.577264 4.162536 4.965274 12 N 3.739564 4.566718 2.676406 1.681569 2.669033 13 H 3.521732 4.100193 2.546139 2.240885 3.036394 14 H 3.990422 4.960695 3.269878 2.246245 3.548547 6 7 8 9 10 6 H 0.000000 7 H 1.790338 0.000000 8 H 1.794838 1.802570 0.000000 9 H 4.293474 4.562950 5.314704 0.000000 10 H 4.856297 4.550930 5.313935 1.808467 0.000000 11 H 5.283049 4.518514 5.917438 2.881458 2.281720 12 N 3.621383 2.852307 2.837695 4.312044 3.395879 13 H 3.997709 2.847613 3.379617 4.310915 3.195807 14 H 4.421151 3.846306 3.639265 4.505110 3.389371 11 12 13 14 11 H 0.000000 12 N 4.420213 0.000000 13 H 3.763424 1.019723 0.000000 14 H 4.796891 1.016365 1.668011 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5029989 1.5831249 1.4065801 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7417494795 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 322.7368489444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.998655 0.223148 -0.465291 2 N 2 1.830 1.100 2.834274 -0.294856 0.445211 3 O 3 1.750 1.100 0.608512 -0.336074 0.101581 4 S 4 2.018 1.100 -0.959846 0.092216 -0.483197 5 C 5 1.925 1.100 -1.785046 -1.285266 0.311227 6 H 6 1.443 1.100 -1.574835 -2.174997 -0.284295 7 H 7 1.443 1.100 -1.363072 -1.392419 1.311963 8 H 8 1.443 1.100 -2.857994 -1.092402 0.350477 9 H 9 1.443 1.100 2.058285 -0.217925 -1.469295 10 H 10 1.443 1.100 1.798558 1.309308 -0.536206 11 H 11 1.443 1.100 2.814097 0.329556 1.256840 12 N 12 1.830 1.100 -1.424984 1.350215 0.531080 13 H 13 1.443 1.100 -0.793823 1.397654 1.330593 14 H 14 1.443 1.100 -1.413846 2.232292 0.026287 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00615 SCF Done: E(RwB97XD) = -663.685089992 A.U. after 12 cycles Convg = 0.6267D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021188988 0.001849772 0.002162252 2 7 0.009872962 0.005305703 -0.005699363 3 8 -0.062892082 0.003469107 -0.015294485 4 16 0.036938227 -0.009584414 0.022983911 5 6 -0.002739899 0.000611613 -0.001078911 6 1 0.000054128 -0.000001074 0.000090902 7 1 -0.000532217 0.000259779 0.000072737 8 1 -0.000214793 0.000181797 -0.000625439 9 1 -0.000296825 -0.000515378 0.000473927 10 1 -0.000387347 -0.000358894 0.000723489 11 1 0.001187290 0.000218987 -0.000290795 12 7 -0.001526739 -0.000839972 -0.004423102 13 1 -0.001801367 -0.000605708 0.001013970 14 1 0.001149676 0.000008681 -0.000109093 ------------------------------------------------------------------- Cartesian Forces: Max 0.062892082 RMS 0.012763865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 1.74057 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.005202 0.223772 -0.464719 2 7 0 2.836786 -0.293500 0.443757 3 8 0 0.594359 -0.335335 0.098183 4 16 0 -0.955715 0.091120 -0.480609 5 6 0 -1.785935 -1.285074 0.310897 6 1 0 -1.574663 -2.174990 -0.283957 7 1 0 -1.365036 -1.391474 1.312195 8 1 0 -2.858844 -1.091822 0.348247 9 1 0 2.057295 -0.219815 -1.467702 10 1 0 1.797246 1.308172 -0.533560 11 1 0 2.818452 0.330394 1.255770 12 7 0 -1.425406 1.350012 0.529956 13 1 0 -0.800244 1.395509 1.334277 14 1 0 -1.409721 2.232384 0.025862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.335826 0.000000 3 O 1.618622 2.269284 0.000000 4 S 2.963929 3.922428 1.708681 0.000000 5 C 4.153421 4.729737 2.571584 1.791552 0.000000 6 H 4.313023 4.850820 2.869672 2.357335 1.091072 7 H 4.138229 4.428887 2.535445 2.362155 1.091364 8 H 5.103983 5.752099 3.543927 2.389196 1.090815 9 H 1.097934 2.065602 2.146049 3.185790 4.366761 10 H 1.106304 2.145028 2.132405 3.010450 4.503023 11 H 1.905997 1.024181 2.594184 4.161321 4.970201 12 N 3.745245 4.568899 2.665759 1.681267 2.668641 13 H 3.532687 4.107769 2.543356 2.240404 3.033878 14 H 3.992103 4.958583 3.258028 2.246697 3.548985 6 7 8 9 10 6 H 0.000000 7 H 1.790403 0.000000 8 H 1.795009 1.802901 0.000000 9 H 4.291280 4.562122 5.312861 0.000000 10 H 4.854327 4.549168 5.311943 1.809694 0.000000 11 H 5.286508 4.524332 5.922667 2.880867 2.280485 12 N 3.620825 2.851541 2.837308 4.310939 3.393862 13 H 3.995857 2.843721 3.375931 4.315772 3.200531 14 H 4.421329 3.845647 3.640638 4.501579 3.384045 11 12 13 14 11 H 0.000000 12 N 4.424562 0.000000 13 H 3.773008 1.019721 0.000000 14 H 4.796633 1.016336 1.668464 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5133443 1.5835118 1.4065004 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0534699665 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 323.0485697484 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.005202 0.223772 -0.464719 2 N 2 1.830 1.100 2.836786 -0.293500 0.443757 3 O 3 1.750 1.100 0.594359 -0.335335 0.098183 4 S 4 2.018 1.100 -0.955715 0.091120 -0.480609 5 C 5 1.925 1.100 -1.785935 -1.285074 0.310897 6 H 6 1.443 1.100 -1.574663 -2.174990 -0.283957 7 H 7 1.443 1.100 -1.365036 -1.391474 1.312195 8 H 8 1.443 1.100 -2.858844 -1.091822 0.348247 9 H 9 1.443 1.100 2.057295 -0.219815 -1.467702 10 H 10 1.443 1.100 1.797246 1.308172 -0.533560 11 H 11 1.443 1.100 2.818452 0.330394 1.255770 12 N 12 1.830 1.100 -1.425406 1.350012 0.529956 13 H 13 1.443 1.100 -0.800244 1.395509 1.334277 14 H 14 1.443 1.100 -1.409721 2.232384 0.025862 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00614 SCF Done: E(RwB97XD) = -663.687775627 A.U. after 12 cycles Convg = 0.5881D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023358201 0.002527422 0.001549527 2 7 0.010048920 0.005427275 -0.005777163 3 8 -0.065088175 0.003120548 -0.015342745 4 16 0.037635507 -0.010213039 0.023781396 5 6 -0.003332191 0.000710938 -0.001180164 6 1 0.000042583 0.000001279 0.000101686 7 1 -0.000580101 0.000272464 0.000068021 8 1 -0.000273963 0.000131637 -0.000631679 9 1 -0.000271081 -0.000542455 0.000485352 10 1 -0.000342056 -0.000367307 0.000798306 11 1 0.001286937 0.000251379 -0.000321406 12 7 -0.001806978 -0.000726462 -0.004460451 13 1 -0.001874342 -0.000604205 0.001030393 14 1 0.001196737 0.000010526 -0.000101073 ------------------------------------------------------------------- Cartesian Forces: Max 0.065088175 RMS 0.013213822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 1.87446 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012154 0.224575 -0.464350 2 7 0 2.839260 -0.292165 0.442339 3 8 0 0.580268 -0.334707 0.094906 4 16 0 -0.951674 0.089998 -0.478031 5 6 0 -1.786973 -1.284859 0.310549 6 1 0 -1.574540 -2.174975 -0.283592 7 1 0 -1.367110 -1.390520 1.312403 8 1 0 -2.859880 -1.091446 0.346073 9 1 0 2.056444 -0.221730 -1.466130 10 1 0 1.796153 1.307047 -0.530745 11 1 0 2.823006 0.331318 1.254634 12 7 0 -1.425887 1.349846 0.528864 13 1 0 -0.806700 1.393443 1.337892 14 1 0 -1.405569 2.232486 0.025478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.331620 0.000000 3 O 1.635806 2.285949 0.000000 4 S 2.966913 3.919733 1.689816 0.000000 5 C 4.160797 4.733376 2.559907 1.791596 0.000000 6 H 4.319130 4.853203 2.858854 2.357090 1.091073 7 H 4.145457 4.433615 2.527711 2.360122 1.091403 8 H 5.111302 5.755720 3.531339 2.390859 1.090779 9 H 1.097594 2.063980 2.151439 3.181554 4.365626 10 H 1.105808 2.142999 2.136627 3.005752 4.501617 11 H 1.903624 1.024118 2.611213 4.160357 4.975464 12 N 3.751378 4.571123 2.655315 1.681052 2.668280 13 H 3.544047 4.115376 2.540709 2.239993 3.031447 14 H 3.994053 4.956430 3.246359 2.247175 3.549429 6 7 8 9 10 6 H 0.000000 7 H 1.790419 0.000000 8 H 1.795164 1.803219 0.000000 9 H 4.289243 4.561473 5.311377 0.000000 10 H 4.852539 4.547560 5.310388 1.811037 0.000000 11 H 5.290185 4.530468 5.928316 2.880284 2.279047 12 N 3.620297 2.850789 2.837192 4.310044 3.392071 13 H 3.994046 2.839923 3.372526 4.320755 3.205326 14 H 4.421514 3.844974 3.642297 4.498177 3.378882 11 12 13 14 11 H 0.000000 12 N 4.429135 0.000000 13 H 3.782831 1.019715 0.000000 14 H 4.796468 1.016298 1.668852 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5232790 1.5836544 1.4062281 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3610707784 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 323.3561711839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.012154 0.224575 -0.464350 2 N 2 1.830 1.100 2.839260 -0.292165 0.442339 3 O 3 1.750 1.100 0.580268 -0.334707 0.094906 4 S 4 2.018 1.100 -0.951674 0.089998 -0.478031 5 C 5 1.925 1.100 -1.786973 -1.284859 0.310549 6 H 6 1.443 1.100 -1.574540 -2.174975 -0.283592 7 H 7 1.443 1.100 -1.367110 -1.390520 1.312403 8 H 8 1.443 1.100 -2.859880 -1.091446 0.346073 9 H 9 1.443 1.100 2.056444 -0.221730 -1.466130 10 H 10 1.443 1.100 1.796153 1.307047 -0.530745 11 H 11 1.443 1.100 2.823006 0.331318 1.254634 12 N 12 1.830 1.100 -1.425887 1.349846 0.528864 13 H 13 1.443 1.100 -0.806700 1.393443 1.337892 14 H 14 1.443 1.100 -1.405569 2.232486 0.025478 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00613 SCF Done: E(RwB97XD) = -663.690543727 A.U. after 12 cycles Convg = 0.5559D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025368368 0.003227695 0.000856171 2 7 0.010185082 0.005468280 -0.005745681 3 8 -0.066229798 0.002641665 -0.015125420 4 16 0.037540628 -0.010696857 0.024226947 5 6 -0.003977953 0.000812998 -0.001273259 6 1 0.000027846 0.000004180 0.000112247 7 1 -0.000631187 0.000281690 0.000062888 8 1 -0.000337808 0.000072819 -0.000630873 9 1 -0.000233109 -0.000560929 0.000490156 10 1 -0.000282403 -0.000369188 0.000865831 11 1 0.001378884 0.000283849 -0.000348177 12 7 -0.002112443 -0.000583914 -0.004437360 13 1 -0.001933039 -0.000594528 0.001037034 14 1 0.001236931 0.000012241 -0.000090503 ------------------------------------------------------------------- Cartesian Forces: Max 0.066229798 RMS 0.013459073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 2.00835 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.019538 0.225564 -0.464191 2 7 0 2.841726 -0.290849 0.440963 3 8 0 0.566266 -0.334203 0.091751 4 16 0 -0.947748 0.088849 -0.475465 5 6 0 -1.788185 -1.284619 0.310182 6 1 0 -1.574473 -2.174950 -0.283199 7 1 0 -1.369331 -1.389554 1.312592 8 1 0 -2.861124 -1.091284 0.343943 9 1 0 2.055754 -0.223666 -1.464577 10 1 0 1.795298 1.305940 -0.527759 11 1 0 2.827788 0.332337 1.253432 12 7 0 -1.426437 1.349721 0.527802 13 1 0 -0.813235 1.391452 1.341464 14 1 0 -1.401355 2.232596 0.025134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.327396 0.000000 3 O 1.653606 2.302509 0.000000 4 S 2.970455 3.917157 1.671210 0.000000 5 C 4.168820 4.737168 2.548419 1.791644 0.000000 6 H 4.325753 4.855621 2.848104 2.356806 1.091083 7 H 4.153312 4.438456 2.520070 2.358083 1.091455 8 H 5.119378 5.759566 3.519058 2.392729 1.090741 9 H 1.097219 2.062365 2.157070 3.177582 4.364774 10 H 1.105232 2.140834 2.141117 3.001391 4.500499 11 H 1.901289 1.024041 2.628358 4.159693 4.981112 12 N 3.757994 4.573426 2.645109 1.680918 2.667951 13 H 3.555881 4.123078 2.538245 2.239664 3.029096 14 H 3.996264 4.954233 3.234877 2.247668 3.549886 6 7 8 9 10 6 H 0.000000 7 H 1.790384 0.000000 8 H 1.795302 1.803521 0.000000 9 H 4.287390 4.561049 5.310291 0.000000 10 H 4.850955 4.546148 5.309314 1.812501 0.000000 11 H 5.294112 4.536984 5.934441 2.879714 2.277407 12 N 3.619798 2.850050 2.837364 4.309382 3.390531 13 H 3.992271 2.836207 3.369402 4.325918 3.210257 14 H 4.421708 3.844287 3.644276 4.494893 3.373866 11 12 13 14 11 H 0.000000 12 N 4.433965 0.000000 13 H 3.792957 1.019708 0.000000 14 H 4.796390 1.016254 1.669171 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5327850 1.5835141 1.4057328 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.6621046716 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 323.6572060346 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.019538 0.225564 -0.464191 2 N 2 1.830 1.100 2.841726 -0.290849 0.440963 3 O 3 1.750 1.100 0.566266 -0.334203 0.091751 4 S 4 2.018 1.100 -0.947748 0.088849 -0.475465 5 C 5 1.925 1.100 -1.788185 -1.284619 0.310182 6 H 6 1.443 1.100 -1.574473 -2.174950 -0.283199 7 H 7 1.443 1.100 -1.369331 -1.389554 1.312592 8 H 8 1.443 1.100 -2.861124 -1.091284 0.343943 9 H 9 1.443 1.100 2.055754 -0.223666 -1.464577 10 H 10 1.443 1.100 1.795298 1.305940 -0.527759 11 H 11 1.443 1.100 2.827788 0.332337 1.253432 12 N 12 1.830 1.100 -1.426437 1.349721 0.527802 13 H 13 1.443 1.100 -0.813235 1.391452 1.341464 14 H 14 1.443 1.100 -1.401355 2.232596 0.025134 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00612 SCF Done: E(RwB97XD) = -663.693355261 A.U. after 12 cycles Convg = 0.5252D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027180465 0.003933518 0.000102884 2 7 0.010299383 0.005429097 -0.005604770 3 8 -0.066320322 0.002045682 -0.014668201 4 16 0.036673843 -0.011031175 0.024330751 5 6 -0.004669338 0.000912862 -0.001355748 6 1 0.000009558 0.000008038 0.000122526 7 1 -0.000686006 0.000287608 0.000057837 8 1 -0.000407169 0.000007961 -0.000624126 9 1 -0.000182407 -0.000569320 0.000487057 10 1 -0.000209585 -0.000363477 0.000922467 11 1 0.001461623 0.000315314 -0.000370151 12 7 -0.002441456 -0.000413239 -0.004357663 13 1 -0.001978333 -0.000578423 0.001034978 14 1 0.001269744 0.000015553 -0.000077841 ------------------------------------------------------------------- Cartesian Forces: Max 0.066320322 RMS 0.013504188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 2.14224 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027384 0.226748 -0.464249 2 7 0 2.844213 -0.289553 0.439637 3 8 0 0.552382 -0.333836 0.088721 4 16 0 -0.943960 0.087676 -0.472910 5 6 0 -1.789593 -1.284352 0.309794 6 1 0 -1.574474 -2.174911 -0.282772 7 1 0 -1.371738 -1.388575 1.312765 8 1 0 -2.862605 -1.091346 0.341847 9 1 0 2.055255 -0.225610 -1.463049 10 1 0 1.794707 1.304862 -0.524607 11 1 0 2.832823 0.333456 1.252168 12 7 0 -1.427068 1.349639 0.526767 13 1 0 -0.819888 1.389525 1.345014 14 1 0 -1.397051 2.232724 0.024833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.323173 0.000000 3 O 1.672023 2.318964 0.000000 4 S 2.974610 3.914754 1.652919 0.000000 5 C 4.177545 4.741165 2.537164 1.791698 0.000000 6 H 4.332929 4.858110 2.837442 2.356480 1.091103 7 H 4.161860 4.443472 2.512568 2.356044 1.091519 8 H 5.128270 5.763697 3.507140 2.394811 1.090703 9 H 1.096817 2.060767 2.162945 3.173928 4.364260 10 H 1.104586 2.138548 2.145897 2.997418 4.499718 11 H 1.899001 1.023951 2.645619 4.159374 4.987194 12 N 3.765134 4.575848 2.635184 1.680862 2.667660 13 H 3.568255 4.130938 2.536015 2.239431 3.026817 14 H 3.998736 4.951996 3.223600 2.248170 3.550368 6 7 8 9 10 6 H 0.000000 7 H 1.790297 0.000000 8 H 1.795423 1.803804 0.000000 9 H 4.285762 4.560912 5.309661 0.000000 10 H 4.849606 4.544988 5.308777 1.814085 0.000000 11 H 5.298321 4.543941 5.941098 2.879161 2.275575 12 N 3.619328 2.849328 2.837846 4.308985 3.389281 13 H 3.990525 2.832564 3.366564 4.331320 3.215394 14 H 4.421916 3.843594 3.646613 4.491728 3.368995 11 12 13 14 11 H 0.000000 12 N 4.439089 0.000000 13 H 3.803446 1.019699 0.000000 14 H 4.796395 1.016207 1.669424 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5418229 1.5830507 1.4049827 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.9535328033 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 323.9486354819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.027384 0.226748 -0.464249 2 N 2 1.830 1.100 2.844213 -0.289553 0.439637 3 O 3 1.750 1.100 0.552382 -0.333836 0.088721 4 S 4 2.018 1.100 -0.943960 0.087676 -0.472910 5 C 5 1.925 1.100 -1.789593 -1.284352 0.309794 6 H 6 1.443 1.100 -1.574474 -2.174911 -0.282772 7 H 7 1.443 1.100 -1.371738 -1.388575 1.312765 8 H 8 1.443 1.100 -2.862605 -1.091346 0.341847 9 H 9 1.443 1.100 2.055255 -0.225610 -1.463049 10 H 10 1.443 1.100 1.794707 1.304862 -0.524607 11 H 11 1.443 1.100 2.832823 0.333456 1.252168 12 N 12 1.830 1.100 -1.427068 1.349639 0.526767 13 H 13 1.443 1.100 -0.819888 1.389525 1.345014 14 H 14 1.443 1.100 -1.397051 2.232724 0.024833 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00611 SCF Done: E(RwB97XD) = -663.696173332 A.U. after 12 cycles Convg = 0.4920D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028795987 0.004637689 -0.000697025 2 7 0.010409043 0.005313540 -0.005360309 3 8 -0.065412238 0.001344939 -0.013986102 4 16 0.035059233 -0.011217246 0.024107861 5 6 -0.005400543 0.001007318 -0.001425529 6 1 -0.000012238 0.000012935 0.000132333 7 1 -0.000744333 0.000290074 0.000053785 8 1 -0.000480863 -0.000060729 -0.000612721 9 1 -0.000117250 -0.000566632 0.000475795 10 1 -0.000125212 -0.000348945 0.000964512 11 1 0.001533002 0.000344522 -0.000386795 12 7 -0.002790206 -0.000217479 -0.004228826 13 1 -0.002011114 -0.000557177 0.001025696 14 1 0.001296733 0.000017192 -0.000062676 ------------------------------------------------------------------- Cartesian Forces: Max 0.065412238 RMS 0.013362529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 2.27612 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.035736 0.228141 -0.464538 2 7 0 2.846752 -0.288282 0.438368 3 8 0 0.538655 -0.333623 0.085826 4 16 0 -0.940345 0.086479 -0.470370 5 6 0 -1.791227 -1.284057 0.309385 6 1 0 -1.574554 -2.174854 -0.282310 7 1 0 -1.374375 -1.387582 1.312927 8 1 0 -2.864356 -1.091642 0.339772 9 1 0 2.054995 -0.227551 -1.461557 10 1 0 1.794411 1.303828 -0.521302 11 1 0 2.838135 0.334679 1.250842 12 7 0 -1.427792 1.349606 0.525758 13 1 0 -0.826704 1.387653 1.348567 14 1 0 -1.392617 2.232867 0.024575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.318968 0.000000 3 O 1.691074 2.335305 0.000000 4 S 2.979456 3.912589 1.635017 0.000000 5 C 4.187046 4.745425 2.526194 1.791755 0.000000 6 H 4.340713 4.860707 2.826890 2.356101 1.091133 7 H 4.171187 4.448733 2.505253 2.354015 1.091595 8 H 5.138059 5.768177 3.495650 2.397106 1.090666 9 H 1.096391 2.059194 2.169086 3.170667 4.364157 10 H 1.103885 2.136165 2.150994 2.993898 4.499333 11 H 1.896766 1.023850 2.662986 4.159457 4.993760 12 N 3.772850 4.578432 2.625588 1.680883 2.667411 13 H 3.581254 4.139021 2.534070 2.239308 3.024605 14 H 4.001470 4.949713 3.212543 2.248667 3.550881 6 7 8 9 10 6 H 0.000000 7 H 1.790154 0.000000 8 H 1.795529 1.804067 0.000000 9 H 4.284418 4.561142 5.309563 0.000000 10 H 4.848533 4.544150 5.308846 1.815794 0.000000 11 H 5.302842 4.551404 5.948348 2.878631 2.273567 12 N 3.618885 2.848629 2.838662 4.308904 3.388366 13 H 3.988796 2.828983 3.364015 4.337035 3.220820 14 H 4.422135 3.842894 3.649346 4.488683 3.364260 11 12 13 14 11 H 0.000000 12 N 4.444542 0.000000 13 H 3.814361 1.019690 0.000000 14 H 4.796469 1.016155 1.669610 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5503370 1.5822135 1.4039383 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.2312214764 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 324.2263258510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.035736 0.228141 -0.464538 2 N 2 1.830 1.100 2.846752 -0.288282 0.438368 3 O 3 1.750 1.100 0.538655 -0.333623 0.085826 4 S 4 2.018 1.100 -0.940345 0.086479 -0.470370 5 C 5 1.925 1.100 -1.791227 -1.284057 0.309385 6 H 6 1.443 1.100 -1.574554 -2.174854 -0.282310 7 H 7 1.443 1.100 -1.374375 -1.387582 1.312927 8 H 8 1.443 1.100 -2.864356 -1.091642 0.339772 9 H 9 1.443 1.100 2.054995 -0.227551 -1.461557 10 H 10 1.443 1.100 1.794411 1.303828 -0.521302 11 H 11 1.443 1.100 2.838135 0.334679 1.250842 12 N 12 1.830 1.100 -1.427792 1.349606 0.525758 13 H 13 1.443 1.100 -0.826704 1.387653 1.348567 14 H 14 1.443 1.100 -1.392617 2.232867 0.024575 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00610 SCF Done: E(RwB97XD) = -663.698963388 A.U. after 12 cycles Convg = 0.4555D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030219995 0.005333064 -0.001528271 2 7 0.010531597 0.005130838 -0.005024201 3 8 -0.063529252 0.000535387 -0.013070940 4 16 0.032689525 -0.011244849 0.023553258 5 6 -0.006165578 0.001092515 -0.001479707 6 1 -0.000037549 0.000018604 0.000141365 7 1 -0.000806170 0.000289726 0.000050518 8 1 -0.000557018 -0.000130945 -0.000598274 9 1 -0.000039144 -0.000551667 0.000456821 10 1 -0.000029278 -0.000327557 0.000989578 11 1 0.001591514 0.000370456 -0.000396691 12 7 -0.003153312 -0.000002704 -0.004057625 13 1 -0.002033080 -0.000532891 0.001009719 14 1 0.001317750 0.000020021 -0.000045550 ------------------------------------------------------------------- Cartesian Forces: Max 0.063529252 RMS 0.013042304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13388 NET REACTION COORDINATE UP TO THIS POINT = 2.41001 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044655 0.229763 -0.465073 2 7 0 2.849380 -0.287034 0.437164 3 8 0 0.525138 -0.333591 0.083090 4 16 0 -0.936947 0.085261 -0.467852 5 6 0 -1.793123 -1.283732 0.308954 6 1 0 -1.574729 -2.174776 -0.281808 7 1 0 -1.377294 -1.386570 1.313085 8 1 0 -2.866417 -1.092184 0.337698 9 1 0 2.055021 -0.229471 -1.460110 10 1 0 1.794456 1.302855 -0.517861 11 1 0 2.843754 0.336011 1.249461 12 7 0 -1.428624 1.349627 0.524775 13 1 0 -0.833737 1.385820 1.352151 14 1 0 -1.388015 2.233034 0.024365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.314798 0.000000 3 O 1.710784 2.351518 0.000000 4 S 2.985103 3.910746 1.617611 0.000000 5 C 4.197419 4.750019 2.515575 1.791816 0.000000 6 H 4.349176 4.863459 2.816479 2.355662 1.091172 7 H 4.181401 4.454323 2.498179 2.352005 1.091681 8 H 5.148846 5.773084 3.484671 2.399613 1.090631 9 H 1.095947 2.057661 2.175512 3.167887 4.364547 10 H 1.103138 2.133702 2.156447 2.990919 4.499420 11 H 1.894591 1.023740 2.680442 4.160017 5.000875 12 N 3.781211 4.581228 2.616389 1.680974 2.667211 13 H 3.594984 4.147408 2.532475 2.239312 3.022447 14 H 4.004481 4.947389 3.201744 2.249148 3.551443 6 7 8 9 10 6 H 0.000000 7 H 1.789953 0.000000 8 H 1.795620 1.804309 0.000000 9 H 4.283421 4.561829 5.310079 0.000000 10 H 4.847787 4.543717 5.309607 1.817622 0.000000 11 H 5.307714 4.559450 5.956266 2.878132 2.271396 12 N 3.618472 2.847954 2.839840 4.309187 3.387848 13 H 3.987071 2.825443 3.361757 4.343144 3.226643 14 H 4.422374 3.842193 3.652523 4.485765 3.359666 11 12 13 14 11 H 0.000000 12 N 4.450370 0.000000 13 H 3.825778 1.019683 0.000000 14 H 4.796605 1.016104 1.669734 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5582496 1.5809377 1.4025491 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4894912976 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 324.4845977791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.044655 0.229763 -0.465073 2 N 2 1.830 1.100 2.849380 -0.287034 0.437164 3 O 3 1.750 1.100 0.525138 -0.333591 0.083090 4 S 4 2.018 1.100 -0.936947 0.085261 -0.467852 5 C 5 1.925 1.100 -1.793123 -1.283732 0.308954 6 H 6 1.443 1.100 -1.574729 -2.174776 -0.281808 7 H 7 1.443 1.100 -1.377294 -1.386570 1.313085 8 H 8 1.443 1.100 -2.866417 -1.092184 0.337698 9 H 9 1.443 1.100 2.055021 -0.229471 -1.460110 10 H 10 1.443 1.100 1.794456 1.302855 -0.517861 11 H 11 1.443 1.100 2.843754 0.336011 1.249461 12 N 12 1.830 1.100 -1.428624 1.349627 0.524775 13 H 13 1.443 1.100 -0.833737 1.385820 1.352151 14 H 14 1.443 1.100 -1.388015 2.233034 0.024365 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00609 SCF Done: E(RwB97XD) = -663.701692145 A.U. after 12 cycles Convg = 0.4172D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031372017 0.005982445 -0.002347434 2 7 0.010683910 0.004889889 -0.004608692 3 8 -0.060638254 -0.000365040 -0.011949916 4 16 0.029581692 -0.011096795 0.022673427 5 6 -0.006954629 0.001165485 -0.001516802 6 1 -0.000066584 0.000024945 0.000149577 7 1 -0.000871121 0.000286655 0.000048759 8 1 -0.000633728 -0.000199499 -0.000582264 9 1 0.000053016 -0.000523332 0.000430461 10 1 0.000076885 -0.000298883 0.000994174 11 1 0.001635952 0.000391288 -0.000400365 12 7 -0.003526743 0.000228532 -0.003852878 13 1 -0.002045092 -0.000507603 0.000987343 14 1 0.001332680 0.000021913 -0.000025391 ------------------------------------------------------------------- Cartesian Forces: Max 0.060638254 RMS 0.012544939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13388 NET REACTION COORDINATE UP TO THIS POINT = 2.54388 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.054191 0.231626 -0.465867 2 7 0 2.852147 -0.285809 0.436031 3 8 0 0.511900 -0.333768 0.080527 4 16 0 -0.933817 0.084026 -0.465360 5 6 0 -1.795324 -1.283376 0.308500 6 1 0 -1.575022 -2.174673 -0.281261 7 1 0 -1.380560 -1.385536 1.313244 8 1 0 -2.868833 -1.092982 0.335604 9 1 0 2.055401 -0.231343 -1.458719 10 1 0 1.794892 1.301957 -0.514309 11 1 0 2.849714 0.337456 1.248029 12 7 0 -1.429582 1.349708 0.523812 13 1 0 -0.841046 1.384007 1.355792 14 1 0 -1.383203 2.233230 0.024210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.310685 0.000000 3 O 1.731150 2.367582 0.000000 4 S 2.991651 3.909324 1.600825 0.000000 5 C 4.208758 4.755039 2.505396 1.791883 0.000000 6 H 4.358387 4.866430 2.806254 2.355155 1.091220 7 H 4.192608 4.460348 2.491427 2.350026 1.091777 8 H 5.160727 5.778514 3.474308 2.402327 1.090598 9 H 1.095489 2.056173 2.182238 3.165698 4.365538 10 H 1.102358 2.131182 2.162290 2.988580 4.500069 11 H 1.892484 1.023624 2.697959 4.161134 5.008612 12 N 3.790283 4.584302 2.607670 1.681129 2.667070 13 H 3.609546 4.156191 2.531307 2.239454 3.020332 14 H 4.007776 4.945033 3.191248 2.249600 3.552067 6 7 8 9 10 6 H 0.000000 7 H 1.789692 0.000000 8 H 1.795696 1.804529 0.000000 9 H 4.282862 4.563087 5.311317 0.000000 10 H 4.847431 4.543794 5.311159 1.819556 0.000000 11 H 5.312985 4.568170 5.964935 2.877664 2.269085 12 N 3.618087 2.847308 2.841408 4.309902 3.387803 13 H 3.985332 2.821924 3.359788 4.349739 3.232983 14 H 4.422636 3.841495 3.656193 4.482989 3.355229 11 12 13 14 11 H 0.000000 12 N 4.456627 0.000000 13 H 3.837785 1.019677 0.000000 14 H 4.796799 1.016053 1.669798 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5654960 1.5791523 1.4007593 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7219277889 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 324.7170368199 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.054191 0.231626 -0.465867 2 N 2 1.830 1.100 2.852147 -0.285809 0.436031 3 O 3 1.750 1.100 0.511900 -0.333768 0.080527 4 S 4 2.018 1.100 -0.933817 0.084026 -0.465360 5 C 5 1.925 1.100 -1.795324 -1.283376 0.308500 6 H 6 1.443 1.100 -1.575022 -2.174673 -0.281261 7 H 7 1.443 1.100 -1.380560 -1.385536 1.313244 8 H 8 1.443 1.100 -2.868833 -1.092982 0.335604 9 H 9 1.443 1.100 2.055401 -0.231343 -1.458719 10 H 10 1.443 1.100 1.794892 1.301957 -0.514309 11 H 11 1.443 1.100 2.849714 0.337456 1.248029 12 N 12 1.830 1.100 -1.429582 1.349708 0.523812 13 H 13 1.443 1.100 -0.841046 1.384007 1.355792 14 H 14 1.443 1.100 -1.383203 2.233230 0.024210 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00608 SCF Done: E(RwB97XD) = -663.704325262 A.U. after 12 cycles Convg = 0.3785D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 5.22D-11 2.22D-07 XBig12= 1.06D-01 1.18D-01. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 5.22D-11 2.22D-07 XBig12= 2.52D-02 4.58D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 5.22D-11 2.22D-07 XBig12= 4.85D-04 4.14D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 5.22D-11 2.22D-07 XBig12= 3.38D-06 3.08D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 38 vectors produced by pass 4 Test12= 5.22D-11 2.22D-07 XBig12= 1.94D-08 4.10D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 5 Test12= 5.22D-11 2.22D-07 XBig12= 1.07D-10 3.20D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 207 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032148137 0.006547737 -0.003112955 2 7 0.010895232 0.004595706 -0.004119364 3 8 -0.056688326 -0.001343493 -0.010650358 4 16 0.025740291 -0.010748373 0.021470211 5 6 -0.007759039 0.001218858 -0.001532988 6 1 -0.000098533 0.000032100 0.000156138 7 1 -0.000939046 0.000281436 0.000048599 8 1 -0.000711337 -0.000262890 -0.000566915 9 1 0.000161855 -0.000480902 0.000395390 10 1 0.000194262 -0.000260099 0.000974737 11 1 0.001665356 0.000405835 -0.000397162 12 7 -0.003902074 0.000469760 -0.003621429 13 1 -0.002047077 -0.000482706 0.000959429 14 1 0.001340300 0.000027030 -0.000003333 ------------------------------------------------------------------- Cartesian Forces: Max 0.056688326 RMS 0.011869253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13387 NET REACTION COORDINATE UP TO THIS POINT = 2.67775 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.064439 0.233776 -0.466963 2 7 0 2.855122 -0.284612 0.434990 3 8 0 0.499037 -0.334220 0.078189 4 16 0 -0.931033 0.082784 -0.462905 5 6 0 -1.797901 -1.282987 0.308016 6 1 0 -1.575477 -2.174530 -0.280681 7 1 0 -1.384196 -1.384506 1.313387 8 1 0 -2.871669 -1.094083 0.333541 9 1 0 2.056265 -0.233066 -1.457418 10 1 0 1.795855 1.301162 -0.510739 11 1 0 2.855929 0.338983 1.246588 12 7 0 -1.430693 1.349863 0.522869 13 1 0 -0.848545 1.382279 1.359366 14 1 0 -1.378253 2.233445 0.024159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.306685 0.000000 3 O 1.752226 2.383465 0.000000 4 S 2.999278 3.908474 1.584858 0.000000 5 C 4.221236 4.760619 2.495777 1.791956 0.000000 6 H 4.368481 4.869721 2.796272 2.354566 1.091277 7 H 4.204945 4.466896 2.485031 2.348086 1.091893 8 H 5.173895 5.784607 3.464716 2.405288 1.090557 9 H 1.094992 2.054760 2.189356 3.164296 4.367343 10 H 1.101529 2.128645 2.168651 2.987081 4.501474 11 H 1.890445 1.023505 2.715382 4.162822 5.016955 12 N 3.800180 4.587749 2.599564 1.681339 2.667002 13 H 3.624916 4.165351 2.530566 2.239679 3.018320 14 H 4.011485 4.942758 3.181201 2.250018 3.552741 6 7 8 9 10 6 H 0.000000 7 H 1.789352 0.000000 8 H 1.795759 1.804722 0.000000 9 H 4.282936 4.565079 5.313513 0.000000 10 H 4.847602 4.544554 5.313736 1.821502 0.000000 11 H 5.318614 4.577503 5.974338 2.877212 2.266659 12 N 3.617734 2.846727 2.843436 4.311157 3.388411 13 H 3.983601 2.818534 3.358231 4.356780 3.239865 14 H 4.422903 3.840796 3.660390 4.480475 3.351153 11 12 13 14 11 H 0.000000 12 N 4.463269 0.000000 13 H 3.850235 1.019644 0.000000 14 H 4.797042 1.015963 1.669687 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5719026 1.5767480 1.3984810 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9177497689 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 324.9128618933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.064439 0.233776 -0.466963 2 N 2 1.830 1.100 2.855122 -0.284612 0.434990 3 O 3 1.750 1.100 0.499037 -0.334220 0.078189 4 S 4 2.018 1.100 -0.931033 0.082784 -0.462905 5 C 5 1.925 1.100 -1.797901 -1.282987 0.308016 6 H 6 1.443 1.100 -1.575477 -2.174530 -0.280681 7 H 7 1.443 1.100 -1.384196 -1.384506 1.313387 8 H 8 1.443 1.100 -2.871669 -1.094083 0.333541 9 H 9 1.443 1.100 2.056265 -0.233066 -1.457418 10 H 10 1.443 1.100 1.795855 1.301162 -0.510739 11 H 11 1.443 1.100 2.855929 0.338983 1.246588 12 N 12 1.830 1.100 -1.430693 1.349863 0.522869 13 H 13 1.443 1.100 -0.848545 1.382279 1.359366 14 H 14 1.443 1.100 -1.378253 2.233445 0.024159 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00608 SCF Done: E(RwB97XD) = -663.706831448 A.U. after 12 cycles Convg = 0.3349D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032637909 0.007016176 -0.003792651 2 7 0.011124581 0.004277208 -0.003600469 3 8 -0.051848964 -0.002404830 -0.009173620 4 16 0.021234699 -0.010199008 0.019964944 5 6 -0.008525046 0.001255857 -0.001516817 6 1 -0.000138914 0.000040922 0.000161015 7 1 -0.001012375 0.000275660 0.000044143 8 1 -0.000789001 -0.000311363 -0.000556797 9 1 0.000283786 -0.000438452 0.000334446 10 1 0.000313061 -0.000195965 0.000936232 11 1 0.001685520 0.000414446 -0.000384610 12 7 -0.004277129 0.000681609 -0.003365008 13 1 -0.002032882 -0.000464698 0.000955824 14 1 0.001344754 0.000052438 -0.000006631 ------------------------------------------------------------------- Cartesian Forces: Max 0.051848964 RMS 0.011058384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13385 NET REACTION COORDINATE UP TO THIS POINT = 2.81161 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.075392 0.236180 -0.468321 2 7 0 2.858338 -0.283432 0.434028 3 8 0 0.486669 -0.334948 0.076072 4 16 0 -0.928655 0.081542 -0.460498 5 6 0 -1.800871 -1.282563 0.307514 6 1 0 -1.576113 -2.174353 -0.280033 7 1 0 -1.388364 -1.383420 1.313562 8 1 0 -2.874953 -1.095397 0.331339 9 1 0 2.057656 -0.234710 -1.456252 10 1 0 1.797353 1.300542 -0.507138 11 1 0 2.862643 0.340653 1.245092 12 7 0 -1.431972 1.350086 0.521940 13 1 0 -0.856562 1.380444 1.363185 14 1 0 -1.372901 2.233713 0.024133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.302780 0.000000 3 O 1.773864 2.399083 0.000000 4 S 3.008035 3.908285 1.569877 0.000000 5 C 4.234845 4.766812 2.486841 1.792034 0.000000 6 H 4.379453 4.873378 2.786627 2.353897 1.091337 7 H 4.218509 4.474151 2.479198 2.346217 1.092001 8 H 5.188302 5.791412 3.456002 2.408375 1.090528 9 H 1.094560 2.053443 2.196831 3.163794 4.370023 10 H 1.100762 2.126136 2.175512 2.986512 4.503699 11 H 1.888507 1.023389 2.732818 4.165346 5.026155 12 N 3.810906 4.591609 2.592166 1.681582 2.667004 13 H 3.641443 4.175200 2.530514 2.240126 3.016251 14 H 4.015392 4.940387 3.171549 2.250348 3.553542 6 7 8 9 10 6 H 0.000000 7 H 1.788958 0.000000 8 H 1.795803 1.804901 0.000000 9 H 4.283688 4.567982 5.316663 0.000000 10 H 4.848375 4.546140 5.317332 1.823616 0.000000 11 H 5.324829 4.587828 5.984746 2.876857 2.264185 12 N 3.617404 2.846159 2.845859 4.313042 3.389690 13 H 3.981771 2.814999 3.356844 4.364702 3.247731 14 H 4.423218 3.840119 3.665176 4.478100 3.347173 11 12 13 14 11 H 0.000000 12 N 4.470528 0.000000 13 H 3.863625 1.019662 0.000000 14 H 4.797317 1.015922 1.669651 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5774829 1.5736729 1.3956789 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0700530764 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 325.0651687014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.075392 0.236180 -0.468321 2 N 2 1.830 1.100 2.858338 -0.283432 0.434028 3 O 3 1.750 1.100 0.486669 -0.334948 0.076072 4 S 4 2.018 1.100 -0.928655 0.081542 -0.460498 5 C 5 1.925 1.100 -1.800871 -1.282563 0.307514 6 H 6 1.443 1.100 -1.576113 -2.174353 -0.280033 7 H 7 1.443 1.100 -1.388364 -1.383420 1.313562 8 H 8 1.443 1.100 -2.874953 -1.095397 0.331339 9 H 9 1.443 1.100 2.057656 -0.234710 -1.456252 10 H 10 1.443 1.100 1.797353 1.300542 -0.507138 11 H 11 1.443 1.100 2.862643 0.340653 1.245092 12 N 12 1.830 1.100 -1.431972 1.350086 0.521940 13 H 13 1.443 1.100 -0.856562 1.380444 1.363185 14 H 14 1.443 1.100 -1.372901 2.233713 0.024133 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00607 SCF Done: E(RwB97XD) = -663.709195273 A.U. after 12 cycles Convg = 0.2908D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032991046 0.007506475 -0.004528735 2 7 0.011438056 0.003925243 -0.003027211 3 8 -0.046528605 -0.003586818 -0.007524790 4 16 0.016279601 -0.009498932 0.018258449 5 6 -0.009294521 0.001277069 -0.001487964 6 1 -0.000180766 0.000047618 0.000164327 7 1 -0.001084317 0.000265476 0.000049710 8 1 -0.000859559 -0.000352896 -0.000546747 9 1 0.000419886 -0.000365489 0.000300761 10 1 0.000452632 -0.000157289 0.000871373 11 1 0.001681948 0.000411571 -0.000367480 12 7 -0.004628024 0.000923830 -0.003091617 13 1 -0.002030373 -0.000446347 0.000907811 14 1 0.001342996 0.000050487 0.000022112 ------------------------------------------------------------------- Cartesian Forces: Max 0.046528605 RMS 0.010211691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13384 NET REACTION COORDINATE UP TO THIS POINT = 2.94545 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.087173 0.238914 -0.470026 2 7 0 2.861870 -0.282285 0.433181 3 8 0 0.474987 -0.336060 0.074284 4 16 0 -0.926819 0.080323 -0.458179 5 6 0 -1.804309 -1.282110 0.306995 6 1 0 -1.576978 -2.174135 -0.279330 7 1 0 -1.393132 -1.382304 1.313774 8 1 0 -2.878763 -1.096965 0.329025 9 1 0 2.059767 -0.236160 -1.455222 10 1 0 1.799560 1.300098 -0.503608 11 1 0 2.869761 0.342415 1.243595 12 7 0 -1.433444 1.350399 0.521032 13 1 0 -0.865057 1.378553 1.367112 14 1 0 -1.367209 2.234033 0.024215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.299072 0.000000 3 O 1.796110 2.414313 0.000000 4 S 3.018184 3.908986 1.556262 0.000000 5 C 4.249812 4.773761 2.478781 1.792122 0.000000 6 H 4.391488 4.877513 2.777431 2.353141 1.091405 7 H 4.233534 4.482246 2.474032 2.344471 1.092112 8 H 5.204188 5.799088 3.448407 2.411593 1.090512 9 H 1.094101 2.052209 2.204743 3.164483 4.373843 10 H 1.099982 2.123679 2.182994 2.987149 4.506966 11 H 1.886704 1.023271 2.750010 4.168782 5.036191 12 N 3.822608 4.595987 2.585698 1.681849 2.667106 13 H 3.659168 4.185761 2.531209 2.240737 3.014161 14 H 4.019642 4.938038 3.162526 2.250581 3.554473 6 7 8 9 10 6 H 0.000000 7 H 1.788512 0.000000 8 H 1.795838 1.805062 0.000000 9 H 4.285368 4.572034 5.321053 0.000000 10 H 4.849907 4.548784 5.322208 1.825751 0.000000 11 H 5.331586 4.599112 5.996147 2.876535 2.261682 12 N 3.617114 2.845651 2.848755 4.315700 3.391862 13 H 3.979848 2.811412 3.355716 4.373495 3.256675 14 H 4.423582 3.839469 3.670593 4.476019 3.343539 11 12 13 14 11 H 0.000000 12 N 4.478359 0.000000 13 H 3.877848 1.019661 0.000000 14 H 4.797606 1.015885 1.669543 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5818832 1.5697776 1.3922364 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.1605390821 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 325.1556587340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.087173 0.238914 -0.470026 2 N 2 1.830 1.100 2.861870 -0.282285 0.433181 3 O 3 1.750 1.100 0.474987 -0.336060 0.074284 4 S 4 2.018 1.100 -0.926819 0.080323 -0.458179 5 C 5 1.925 1.100 -1.804309 -1.282110 0.306995 6 H 6 1.443 1.100 -1.576978 -2.174135 -0.279330 7 H 7 1.443 1.100 -1.393132 -1.382304 1.313774 8 H 8 1.443 1.100 -2.878763 -1.096965 0.329025 9 H 9 1.443 1.100 2.059767 -0.236160 -1.455222 10 H 10 1.443 1.100 1.799560 1.300098 -0.503608 11 H 11 1.443 1.100 2.869761 0.342415 1.243595 12 N 12 1.830 1.100 -1.433444 1.350399 0.521032 13 H 13 1.443 1.100 -0.865057 1.378553 1.367112 14 H 14 1.443 1.100 -1.367209 2.234033 0.024215 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00607 SCF Done: E(RwB97XD) = -663.711418012 A.U. after 12 cycles Convg = 0.2524D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033115762 0.007890322 -0.005136149 2 7 0.011797333 0.003583700 -0.002482483 3 8 -0.040954325 -0.004741203 -0.005865279 4 16 0.011197379 -0.008732219 0.016466328 5 6 -0.010026897 0.001282742 -0.001439451 6 1 -0.000226869 0.000055897 0.000167582 7 1 -0.001155716 0.000254575 0.000056272 8 1 -0.000919028 -0.000380847 -0.000541058 9 1 0.000567774 -0.000287449 0.000242327 10 1 0.000598083 -0.000097922 0.000780282 11 1 0.001656811 0.000402760 -0.000338320 12 7 -0.004976773 0.001156182 -0.002832590 13 1 -0.002007795 -0.000436116 0.000870819 14 1 0.001334261 0.000049578 0.000051721 ------------------------------------------------------------------- Cartesian Forces: Max 0.040954325 RMS 0.009389411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13382 NET REACTION COORDINATE UP TO THIS POINT = 3.07926 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.099713 0.241950 -0.472049 2 7 0 2.865755 -0.281171 0.432449 3 8 0 0.464144 -0.337557 0.072841 4 16 0 -0.925581 0.079136 -0.455965 5 6 0 -1.808232 -1.281625 0.306465 6 1 0 -1.578120 -2.173868 -0.278571 7 1 0 -1.398536 -1.381167 1.314031 8 1 0 -2.883096 -1.098723 0.326577 9 1 0 2.062698 -0.237345 -1.454390 10 1 0 1.802571 1.299886 -0.500284 11 1 0 2.877194 0.344225 1.242146 12 7 0 -1.435121 1.350800 0.520150 13 1 0 -0.873986 1.376571 1.371135 14 1 0 -1.361194 2.234399 0.024418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.295605 0.000000 3 O 1.818741 2.429040 0.000000 4 S 3.029715 3.910669 1.544217 0.000000 5 C 4.266076 4.781521 2.471748 1.792218 0.000000 6 H 4.404550 4.882200 2.768820 2.352297 1.091474 7 H 4.249981 4.491253 2.469666 2.342874 1.092222 8 H 5.221455 5.807658 3.442059 2.414868 1.090500 9 H 1.093657 2.051093 2.213110 3.166517 4.378954 10 H 1.099236 2.121342 2.191137 2.989149 4.511424 11 H 1.885047 1.023162 2.766752 4.173123 5.046991 12 N 3.835239 4.600929 2.580279 1.682130 2.667309 13 H 3.677986 4.197011 2.532665 2.241494 3.012034 14 H 4.024203 4.935755 3.154229 2.250707 3.555534 6 7 8 9 10 6 H 0.000000 7 H 1.788017 0.000000 8 H 1.795857 1.805203 0.000000 9 H 4.288150 4.577404 5.326791 0.000000 10 H 4.852339 4.552678 5.328462 1.827858 0.000000 11 H 5.338839 4.611292 6.008437 2.876271 2.259240 12 N 3.616862 2.845212 2.852064 4.319230 3.395074 13 H 3.977807 2.807763 3.354804 4.383199 3.266810 14 H 4.423988 3.838856 3.676573 4.474308 3.340365 11 12 13 14 11 H 0.000000 12 N 4.486706 0.000000 13 H 3.892779 1.019662 0.000000 14 H 4.797869 1.015855 1.669397 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5850639 1.5650373 1.3881376 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.1814825461 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 325.1766066857 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.099713 0.241950 -0.472049 2 N 2 1.830 1.100 2.865755 -0.281171 0.432449 3 O 3 1.750 1.100 0.464144 -0.337557 0.072841 4 S 4 2.018 1.100 -0.925581 0.079136 -0.455965 5 C 5 1.925 1.100 -1.808232 -1.281625 0.306465 6 H 6 1.443 1.100 -1.578120 -2.173868 -0.278571 7 H 7 1.443 1.100 -1.398536 -1.381167 1.314031 8 H 8 1.443 1.100 -2.883096 -1.098723 0.326577 9 H 9 1.443 1.100 2.062698 -0.237345 -1.454390 10 H 10 1.443 1.100 1.802571 1.299886 -0.500284 11 H 11 1.443 1.100 2.877194 0.344225 1.242146 12 N 12 1.830 1.100 -1.435121 1.350800 0.520150 13 H 13 1.443 1.100 -0.873986 1.376571 1.371135 14 H 14 1.443 1.100 -1.361194 2.234399 0.024418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00607 SCF Done: E(RwB97XD) = -663.713498791 A.U. after 11 cycles Convg = 0.9388D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032674489 0.008064789 -0.005528485 2 7 0.012206743 0.003262257 -0.001964997 3 8 -0.035085409 -0.005715654 -0.004360419 4 16 0.006237074 -0.007931883 0.014653177 5 6 -0.010687857 0.001275475 -0.001370336 6 1 -0.000276611 0.000063230 0.000169813 7 1 -0.001224821 0.000242552 0.000065005 8 1 -0.000969832 -0.000390525 -0.000540975 9 1 0.000724470 -0.000201594 0.000178726 10 1 0.000749049 -0.000032307 0.000668907 11 1 0.001610747 0.000382957 -0.000302695 12 7 -0.005300290 0.001364193 -0.002580584 13 1 -0.001978186 -0.000431784 0.000830053 14 1 0.001320432 0.000048295 0.000082810 ------------------------------------------------------------------- Cartesian Forces: Max 0.035085409 RMS 0.008583376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13380 NET REACTION COORDINATE UP TO THIS POINT = 3.21307 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.112869 0.245231 -0.474330 2 7 0 2.870079 -0.280079 0.431835 3 8 0 0.454320 -0.339424 0.071712 4 16 0 -0.924987 0.077984 -0.453861 5 6 0 -1.812697 -1.281110 0.305928 6 1 0 -1.579602 -2.173551 -0.277747 7 1 0 -1.404687 -1.380010 1.314356 8 1 0 -2.887996 -1.100605 0.323928 9 1 0 2.066602 -0.238194 -1.453782 10 1 0 1.806527 1.299949 -0.497271 11 1 0 2.884923 0.346053 1.240781 12 7 0 -1.437031 1.351295 0.519288 13 1 0 -0.883431 1.374451 1.375278 14 1 0 -1.354798 2.234816 0.024764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.292460 0.000000 3 O 1.841404 2.443174 0.000000 4 S 3.042525 3.913462 1.533931 0.000000 5 C 4.283525 4.790230 2.465968 1.792329 0.000000 6 H 4.418541 4.887577 2.760976 2.351372 1.091541 7 H 4.267787 4.501368 2.466352 2.341463 1.092329 8 H 5.239957 5.817245 3.437163 2.418147 1.090493 9 H 1.093237 2.050093 2.221898 3.170081 4.385569 10 H 1.098545 2.119167 2.199942 2.992699 4.517275 11 H 1.883571 1.023061 2.782882 4.178407 5.058582 12 N 3.848694 4.606541 2.576057 1.682418 2.667621 13 H 3.697838 4.209084 2.535002 2.242389 3.009826 14 H 4.028928 4.933558 3.146718 2.250721 3.556749 6 7 8 9 10 6 H 0.000000 7 H 1.787483 0.000000 8 H 1.795863 1.805331 0.000000 9 H 4.292258 4.584341 5.334047 0.000000 10 H 4.855848 4.558077 5.336251 1.829873 0.000000 11 H 5.346618 4.624442 6.021631 2.876050 2.256918 12 N 3.616647 2.844856 2.855745 4.323763 3.399514 13 H 3.975610 2.804011 3.354031 4.393963 3.278393 14 H 4.424450 3.838295 3.683101 4.473015 3.337735 11 12 13 14 11 H 0.000000 12 N 4.495593 0.000000 13 H 3.908476 1.019671 0.000000 14 H 4.798058 1.015838 1.669223 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5870790 1.5594189 1.3833574 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.1250030638 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 325.1201321066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.112869 0.245231 -0.474330 2 N 2 1.830 1.100 2.870079 -0.280079 0.431835 3 O 3 1.750 1.100 0.454320 -0.339424 0.071712 4 S 4 2.018 1.100 -0.924987 0.077984 -0.453861 5 C 5 1.925 1.100 -1.812697 -1.281110 0.305928 6 H 6 1.443 1.100 -1.579602 -2.173551 -0.277747 7 H 7 1.443 1.100 -1.404687 -1.380010 1.314356 8 H 8 1.443 1.100 -2.887996 -1.100605 0.323928 9 H 9 1.443 1.100 2.066602 -0.238194 -1.453782 10 H 10 1.443 1.100 1.806527 1.299949 -0.497271 11 H 11 1.443 1.100 2.884923 0.346053 1.240781 12 N 12 1.830 1.100 -1.437031 1.351295 0.519288 13 H 13 1.443 1.100 -0.883431 1.374451 1.375278 14 H 14 1.443 1.100 -1.354798 2.234816 0.024764 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00607 SCF Done: E(RwB97XD) = -663.715439245 A.U. after 11 cycles Convg = 0.8294D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031824115 0.008063018 -0.005726807 2 7 0.012626328 0.002976810 -0.001509061 3 8 -0.029364076 -0.006491039 -0.003060728 4 16 0.001696655 -0.007150424 0.012921435 5 6 -0.011244869 0.001259074 -0.001280167 6 1 -0.000329139 0.000069655 0.000171590 7 1 -0.001292109 0.000227481 0.000076774 8 1 -0.001007135 -0.000377440 -0.000547641 9 1 0.000879229 -0.000114939 0.000108882 10 1 0.000892541 0.000035854 0.000545486 11 1 0.001546064 0.000355576 -0.000258753 12 7 -0.005584561 0.001535979 -0.002341604 13 1 -0.001944366 -0.000432024 0.000784127 14 1 0.001301324 0.000042418 0.000116467 ------------------------------------------------------------------- Cartesian Forces: Max 0.031824115 RMS 0.007865934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13379 NET REACTION COORDINATE UP TO THIS POINT = 3.34685 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.126485 0.248705 -0.476821 2 7 0 2.874850 -0.279008 0.431336 3 8 0 0.445626 -0.341637 0.070889 4 16 0 -0.925043 0.076875 -0.451884 5 6 0 -1.817680 -1.280567 0.305397 6 1 0 -1.581466 -2.173188 -0.276864 7 1 0 -1.411592 -1.378859 1.314769 8 1 0 -2.893415 -1.102491 0.321057 9 1 0 2.071554 -0.238647 -1.453452 10 1 0 1.811461 1.300318 -0.494690 11 1 0 2.892799 0.347834 1.239559 12 7 0 -1.439170 1.351875 0.518453 13 1 0 -0.893303 1.372185 1.379481 14 1 0 -1.348090 2.235272 0.025274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.289682 0.000000 3 O 1.863807 2.456618 0.000000 4 S 3.056463 3.917387 1.525509 0.000000 5 C 4.301973 4.799877 2.461532 1.792463 0.000000 6 H 4.433333 4.893692 2.754018 2.350384 1.091603 7 H 4.286810 4.512617 2.464209 2.340289 1.092429 8 H 5.259442 5.827792 3.433755 2.421328 1.090487 9 H 1.092857 2.049229 2.231113 3.175261 4.393778 10 H 1.097930 2.117213 2.209389 2.997849 4.524574 11 H 1.882292 1.022975 2.798180 4.184532 5.070795 12 N 3.862829 4.612823 2.573082 1.682708 2.668036 13 H 3.718492 4.221895 2.538174 2.243375 3.007528 14 H 4.033760 4.931502 3.140057 2.250628 3.558104 6 7 8 9 10 6 H 0.000000 7 H 1.786928 0.000000 8 H 1.795860 1.805448 0.000000 9 H 4.297832 4.592976 5.342848 0.000000 10 H 4.860519 4.565107 5.345539 1.831744 0.000000 11 H 5.354823 4.638416 6.035508 2.875884 2.254803 12 N 3.616469 2.844607 2.859669 4.329359 3.405249 13 H 3.973250 2.800188 3.353316 4.405754 3.291418 14 H 4.424960 3.837808 3.690011 4.472233 3.335755 11 12 13 14 11 H 0.000000 12 N 4.504891 0.000000 13 H 3.924722 1.019682 0.000000 14 H 4.798130 1.015830 1.669020 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5879553 1.5529730 1.3779398 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9886144041 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 324.9837486527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.126485 0.248705 -0.476821 2 N 2 1.830 1.100 2.874850 -0.279008 0.431336 3 O 3 1.750 1.100 0.445626 -0.341637 0.070889 4 S 4 2.018 1.100 -0.925043 0.076875 -0.451884 5 C 5 1.925 1.100 -1.817680 -1.280567 0.305397 6 H 6 1.443 1.100 -1.581466 -2.173188 -0.276864 7 H 7 1.443 1.100 -1.411592 -1.378859 1.314769 8 H 8 1.443 1.100 -2.893415 -1.102491 0.321057 9 H 9 1.443 1.100 2.071554 -0.238647 -1.453452 10 H 10 1.443 1.100 1.811461 1.300318 -0.494690 11 H 11 1.443 1.100 2.892799 0.347834 1.239559 12 N 12 1.830 1.100 -1.439170 1.351875 0.518453 13 H 13 1.443 1.100 -0.893303 1.372185 1.379481 14 H 14 1.443 1.100 -1.348090 2.235272 0.025274 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00606 SCF Done: E(RwB97XD) = -663.717262434 A.U. after 11 cycles Convg = 0.7237D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031030788 0.008021897 -0.005856119 2 7 0.012994676 0.002746260 -0.001146198 3 8 -0.024482800 -0.007126780 -0.001949172 4 16 -0.002142923 -0.006472753 0.011400608 5 6 -0.011685873 0.001243580 -0.001175993 6 1 -0.000383729 0.000074031 0.000172941 7 1 -0.001354902 0.000211621 0.000089663 8 1 -0.001035820 -0.000346144 -0.000558871 9 1 0.001024655 -0.000035139 0.000041896 10 1 0.001021800 0.000098336 0.000425363 11 1 0.001467825 0.000323453 -0.000209849 12 7 -0.005826062 0.001662484 -0.002122743 13 1 -0.001905602 -0.000435307 0.000738434 14 1 0.001277967 0.000034461 0.000150041 ------------------------------------------------------------------- Cartesian Forces: Max 0.031030788 RMS 0.007342999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13379 NET REACTION COORDINATE UP TO THIS POINT = 3.48065 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.140419 0.252328 -0.479491 2 7 0 2.879964 -0.277969 0.430942 3 8 0 0.438002 -0.344148 0.070382 4 16 0 -0.925686 0.075820 -0.450053 5 6 0 -1.823062 -1.280004 0.304889 6 1 0 -1.583706 -2.172790 -0.275940 7 1 0 -1.419100 -1.377742 1.315267 8 1 0 -2.899207 -1.104261 0.318009 9 1 0 2.077484 -0.238699 -1.453422 10 1 0 1.817277 1.300991 -0.492618 11 1 0 2.900550 0.349483 1.238543 12 7 0 -1.441489 1.352519 0.517664 13 1 0 -0.903350 1.369809 1.383617 14 1 0 -1.341246 2.235740 0.025959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.287256 0.000000 3 O 1.885833 2.469324 0.000000 4 S 3.071322 3.922281 1.518839 0.000000 5 C 4.321165 4.810241 2.458298 1.792618 0.000000 6 H 4.448790 4.900447 2.747940 2.349372 1.091659 7 H 4.306792 4.524763 2.463105 2.339371 1.092521 8 H 5.279599 5.839034 3.431626 2.424313 1.090479 9 H 1.092525 2.048498 2.240758 3.181934 4.403434 10 H 1.097400 2.115509 2.219426 3.004448 4.533169 11 H 1.881191 1.022907 2.812449 4.191221 5.083252 12 N 3.877474 4.619629 2.571231 1.683001 2.668530 13 H 3.739580 4.235118 2.541940 2.244382 3.005167 14 H 4.038736 4.929640 3.134249 2.250451 3.559551 6 7 8 9 10 6 H 0.000000 7 H 1.786376 0.000000 8 H 1.795849 1.805556 0.000000 9 H 4.304821 4.603168 5.353001 0.000000 10 H 4.866292 4.573642 5.356078 1.833439 0.000000 11 H 5.363215 4.652802 6.049623 2.875774 2.252946 12 N 3.616330 2.844468 2.863664 4.335935 3.412167 13 H 3.970771 2.796373 3.352609 4.418309 3.305572 14 H 4.425501 3.837398 3.697045 4.472038 3.334508 11 12 13 14 11 H 0.000000 12 N 4.514317 0.000000 13 H 3.941036 1.019689 0.000000 14 H 4.798036 1.015825 1.668779 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5877450 1.5458643 1.3720205 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7804014409 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 324.7755410247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.140419 0.252328 -0.479491 2 N 2 1.830 1.100 2.879964 -0.277969 0.430942 3 O 3 1.750 1.100 0.438002 -0.344148 0.070382 4 S 4 2.018 1.100 -0.925686 0.075820 -0.450053 5 C 5 1.925 1.100 -1.823062 -1.280004 0.304889 6 H 6 1.443 1.100 -1.583706 -2.172790 -0.275940 7 H 7 1.443 1.100 -1.419100 -1.377742 1.315267 8 H 8 1.443 1.100 -2.899207 -1.104261 0.318009 9 H 9 1.443 1.100 2.077484 -0.238699 -1.453422 10 H 10 1.443 1.100 1.817277 1.300991 -0.492618 11 H 11 1.443 1.100 2.900550 0.349483 1.238543 12 N 12 1.830 1.100 -1.441489 1.352519 0.517664 13 H 13 1.443 1.100 -0.903350 1.369809 1.383617 14 H 14 1.443 1.100 -1.341246 2.235740 0.025959 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00607 SCF Done: E(RwB97XD) = -663.719002512 A.U. after 11 cycles Convg = 0.6370D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030302507 0.007944046 -0.005920457 2 7 0.013300776 0.002575423 -0.000872615 3 8 -0.020530061 -0.007583817 -0.001083892 4 16 -0.005183889 -0.005945084 0.010150184 5 6 -0.012024800 0.001237280 -0.001069725 6 1 -0.000438385 0.000076655 0.000174467 7 1 -0.001411040 0.000197779 0.000101774 8 1 -0.001058240 -0.000304211 -0.000571353 9 1 0.001159260 0.000035945 -0.000015396 10 1 0.001136592 0.000148105 0.000318004 11 1 0.001385844 0.000288028 -0.000161550 12 7 -0.006028716 0.001740530 -0.001927238 13 1 -0.001861717 -0.000440381 0.000699400 14 1 0.001251868 0.000029701 0.000178398 ------------------------------------------------------------------- Cartesian Forces: Max 0.030302507 RMS 0.006987794 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13381 NET REACTION COORDINATE UP TO THIS POINT = 3.61446 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.154512 0.256037 -0.482276 2 7 0 2.885365 -0.276952 0.430631 3 8 0 0.431345 -0.346878 0.070119 4 16 0 -0.926819 0.074808 -0.448356 5 6 0 -1.828769 -1.279421 0.304411 6 1 0 -1.586321 -2.172370 -0.274975 7 1 0 -1.427150 -1.376661 1.315860 8 1 0 -2.905288 -1.105833 0.314786 9 1 0 2.084317 -0.238375 -1.453663 10 1 0 1.823883 1.301926 -0.491039 11 1 0 2.908099 0.350975 1.237744 12 7 0 -1.443962 1.353207 0.516923 13 1 0 -0.913498 1.367324 1.387671 14 1 0 -1.334318 2.236204 0.026816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.285154 0.000000 3 O 1.907342 2.481345 0.000000 4 S 3.086842 3.927989 1.513685 0.000000 5 C 4.340856 4.821196 2.456144 1.792793 0.000000 6 H 4.464747 4.907796 2.742715 2.348364 1.091708 7 H 4.327506 4.537706 2.462992 2.338708 1.092603 8 H 5.300149 5.850823 3.430597 2.427064 1.090474 9 H 1.092229 2.047860 2.250777 3.189931 4.414390 10 H 1.096940 2.114019 2.229936 3.012308 4.542902 11 H 1.880259 1.022859 2.825714 4.198309 5.095804 12 N 3.892454 4.626871 2.570350 1.683303 2.669076 13 H 3.760897 4.248639 2.546180 2.245389 3.002737 14 H 4.043782 4.927956 3.129178 2.250218 3.561062 6 7 8 9 10 6 H 0.000000 7 H 1.785845 0.000000 8 H 1.795827 1.805655 0.000000 9 H 4.313145 4.614797 5.364331 0.000000 10 H 4.873080 4.583550 5.367654 1.834937 0.000000 11 H 5.371722 4.667464 6.063795 2.875695 2.251339 12 N 3.616222 2.844427 2.867614 4.343397 3.420150 13 H 3.968188 2.792570 3.351837 4.431516 3.320705 14 H 4.426071 3.837063 3.704063 4.472407 3.333959 11 12 13 14 11 H 0.000000 12 N 4.523770 0.000000 13 H 3.957278 1.019702 0.000000 14 H 4.797764 1.015830 1.668522 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5866913 1.5382406 1.3657171 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.5120417405 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 324.5071866833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.154512 0.256037 -0.482276 2 N 2 1.830 1.100 2.885365 -0.276952 0.430631 3 O 3 1.750 1.100 0.431345 -0.346878 0.070119 4 S 4 2.018 1.100 -0.926819 0.074808 -0.448356 5 C 5 1.925 1.100 -1.828769 -1.279421 0.304411 6 H 6 1.443 1.100 -1.586321 -2.172370 -0.274975 7 H 7 1.443 1.100 -1.427150 -1.376661 1.315860 8 H 8 1.443 1.100 -2.905288 -1.105833 0.314786 9 H 9 1.443 1.100 2.084317 -0.238375 -1.453663 10 H 10 1.443 1.100 1.823883 1.301926 -0.491039 11 H 11 1.443 1.100 2.908099 0.350975 1.237744 12 N 12 1.830 1.100 -1.443962 1.353207 0.516923 13 H 13 1.443 1.100 -0.913498 1.367324 1.387671 14 H 14 1.443 1.100 -1.334318 2.236204 0.026816 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00607 SCF Done: E(RwB97XD) = -663.720677970 A.U. after 11 cycles Convg = 0.5667D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029316634 0.007728991 -0.005819958 2 7 0.013555149 0.002454897 -0.000667835 3 8 -0.017161350 -0.007770083 -0.000554539 4 16 -0.007457165 -0.005556725 0.009154833 5 6 -0.012264428 0.001243312 -0.000965424 6 1 -0.000491257 0.000077370 0.000176652 7 1 -0.001458684 0.000185242 0.000113705 8 1 -0.001072569 -0.000253076 -0.000584329 9 1 0.001277781 0.000096479 -0.000068956 10 1 0.001233013 0.000192660 0.000222064 11 1 0.001303651 0.000250407 -0.000119215 12 7 -0.006185949 0.001773357 -0.001753020 13 1 -0.001819403 -0.000444541 0.000661097 14 1 0.001224579 0.000021711 0.000204927 ------------------------------------------------------------------- Cartesian Forces: Max 0.029316634 RMS 0.006691651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13384 NET REACTION COORDINATE UP TO THIS POINT = 3.74830 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.168596 0.259750 -0.485081 2 7 0 2.891083 -0.275937 0.430382 3 8 0 0.425588 -0.349733 0.069974 4 16 0 -0.928350 0.073816 -0.446753 5 6 0 -1.834801 -1.278808 0.303965 6 1 0 -1.589342 -2.171936 -0.273953 7 1 0 -1.435788 -1.375615 1.316565 8 1 0 -2.911653 -1.107135 0.311346 9 1 0 2.092032 -0.237690 -1.454146 10 1 0 1.831247 1.303097 -0.489921 11 1 0 2.915488 0.352313 1.237148 12 7 0 -1.446592 1.353925 0.516220 13 1 0 -0.923833 1.364716 1.391688 14 1 0 -1.327257 2.236647 0.027846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.283363 0.000000 3 O 1.928117 2.492791 0.000000 4 S 3.102759 3.934433 1.509817 0.000000 5 C 4.360842 4.832775 2.455054 1.792993 0.000000 6 H 4.481046 4.915802 2.738367 2.347375 1.091750 7 H 4.348785 4.551530 2.463969 2.338297 1.092676 8 H 5.320865 5.863174 3.430612 2.429578 1.090475 9 H 1.091968 2.047289 2.261090 3.199153 4.426612 10 H 1.096541 2.112714 2.240805 3.021320 4.553724 11 H 1.879492 1.022822 2.838092 4.205731 5.108487 12 N 3.907609 4.634571 2.570339 1.683618 2.669651 13 H 3.782372 4.262563 2.550922 2.246399 3.000204 14 H 4.048730 4.926410 3.124677 2.249936 3.562621 6 7 8 9 10 6 H 0.000000 7 H 1.785344 0.000000 8 H 1.795796 1.805748 0.000000 9 H 4.322809 4.627875 5.376780 0.000000 10 H 4.880874 4.594824 5.380182 1.836236 0.000000 11 H 5.380405 4.682483 6.078049 2.875630 2.249964 12 N 3.616136 2.844478 2.871444 4.351717 3.429160 13 H 3.965498 2.788756 3.350913 4.445438 3.336873 14 H 4.426666 3.836797 3.711005 4.473275 3.334029 11 12 13 14 11 H 0.000000 12 N 4.533289 0.000000 13 H 3.973567 1.019724 0.000000 14 H 4.797293 1.015849 1.668256 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5851541 1.5301890 1.3590959 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1932827381 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 324.1884330224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.168596 0.259750 -0.485081 2 N 2 1.830 1.100 2.891083 -0.275937 0.430382 3 O 3 1.750 1.100 0.425588 -0.349733 0.069974 4 S 4 2.018 1.100 -0.928350 0.073816 -0.446753 5 C 5 1.925 1.100 -1.834801 -1.278808 0.303965 6 H 6 1.443 1.100 -1.589342 -2.171936 -0.273953 7 H 7 1.443 1.100 -1.435788 -1.375615 1.316565 8 H 8 1.443 1.100 -2.911653 -1.107135 0.311346 9 H 9 1.443 1.100 2.092032 -0.237690 -1.454146 10 H 10 1.443 1.100 1.831247 1.303097 -0.489921 11 H 11 1.443 1.100 2.915488 0.352313 1.237148 12 N 12 1.830 1.100 -1.446592 1.353925 0.516220 13 H 13 1.443 1.100 -0.923833 1.364716 1.391688 14 H 14 1.443 1.100 -1.327257 2.236647 0.027846 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00607 SCF Done: E(RwB97XD) = -663.722289051 A.U. after 11 cycles Convg = 0.5015D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027986191 0.007354847 -0.005538015 2 7 0.013744838 0.002374851 -0.000528708 3 8 -0.014206950 -0.007684233 -0.000349272 4 16 -0.009033142 -0.005281516 0.008372574 5 6 -0.012396890 0.001263769 -0.000861002 6 1 -0.000541130 0.000076300 0.000179640 7 1 -0.001498599 0.000171758 0.000126678 8 1 -0.001073720 -0.000191022 -0.000598284 9 1 0.001372380 0.000145513 -0.000117164 10 1 0.001302293 0.000231971 0.000138980 11 1 0.001224618 0.000215311 -0.000081117 12 7 -0.006294368 0.001760435 -0.001597158 13 1 -0.001780513 -0.000446203 0.000621582 14 1 0.001194992 0.000008220 0.000231265 ------------------------------------------------------------------- Cartesian Forces: Max 0.027986191 RMS 0.006398226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13385 NET REACTION COORDINATE UP TO THIS POINT = 3.88215 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.182543 0.263402 -0.487833 2 7 0 2.897134 -0.274905 0.430172 3 8 0 0.420646 -0.352636 0.069843 4 16 0 -0.930194 0.072823 -0.445208 5 6 0 -1.841152 -1.278152 0.303552 6 1 0 -1.592799 -2.171492 -0.272863 7 1 0 -1.445046 -1.374609 1.317397 8 1 0 -2.918280 -1.108084 0.307656 9 1 0 2.100588 -0.236675 -1.454850 10 1 0 1.839297 1.304484 -0.489219 11 1 0 2.922754 0.353508 1.236741 12 7 0 -1.449382 1.354656 0.515548 13 1 0 -0.934406 1.361987 1.395684 14 1 0 -1.320054 2.237047 0.029059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.281853 0.000000 3 O 1.948021 2.503772 0.000000 4 S 3.118857 3.941528 1.507004 0.000000 5 C 4.380959 4.844986 2.454981 1.793215 0.000000 6 H 4.497569 4.924510 2.734893 2.346422 1.091783 7 H 4.370508 4.566295 2.466096 2.338142 1.092742 8 H 5.341552 5.876073 3.431572 2.431837 1.090479 9 H 1.091749 2.046767 2.271638 3.209486 4.440041 10 H 1.096207 2.111579 2.251925 3.031337 4.565544 11 H 1.878880 1.022796 2.849708 4.213425 5.121324 12 N 3.922816 4.642731 2.571090 1.683956 2.670226 13 H 3.803932 4.276953 2.556160 2.247409 2.997545 14 H 4.053472 4.924984 3.120603 2.249620 3.564199 6 7 8 9 10 6 H 0.000000 7 H 1.784875 0.000000 8 H 1.795756 1.805832 0.000000 9 H 4.333787 4.642388 5.390252 0.000000 10 H 4.889631 4.607419 5.393517 1.837359 0.000000 11 H 5.389318 4.697933 6.092383 2.875576 2.248816 12 N 3.616059 2.844621 2.875060 4.360858 3.439110 13 H 3.962701 2.784931 3.349748 4.460095 3.354041 14 H 4.427275 3.836600 3.717774 4.474604 3.334634 11 12 13 14 11 H 0.000000 12 N 4.542906 0.000000 13 H 3.989985 1.019751 0.000000 14 H 4.796628 1.015880 1.667968 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5834582 1.5217911 1.3522197 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8338347194 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 323.8289902973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.182543 0.263402 -0.487833 2 N 2 1.830 1.100 2.897134 -0.274905 0.430172 3 O 3 1.750 1.100 0.420646 -0.352636 0.069843 4 S 4 2.018 1.100 -0.930194 0.072823 -0.445208 5 C 5 1.925 1.100 -1.841152 -1.278152 0.303552 6 H 6 1.443 1.100 -1.592799 -2.171492 -0.272863 7 H 7 1.443 1.100 -1.445046 -1.374609 1.317397 8 H 8 1.443 1.100 -2.918280 -1.108084 0.307656 9 H 9 1.443 1.100 2.100588 -0.236675 -1.454850 10 H 10 1.443 1.100 1.839297 1.304484 -0.489219 11 H 11 1.443 1.100 2.922754 0.353508 1.236741 12 N 12 1.830 1.100 -1.449382 1.354656 0.515548 13 H 13 1.443 1.100 -0.934406 1.361987 1.395684 14 H 14 1.443 1.100 -1.320054 2.237047 0.029059 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00607 SCF Done: E(RwB97XD) = -663.723835592 A.U. after 11 cycles Convg = 0.4424D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026639605 0.006943961 -0.005201427 2 7 0.013844802 0.002324501 -0.000444374 3 8 -0.011864962 -0.007444189 -0.000335470 4 16 -0.010001308 -0.005102982 0.007770650 5 6 -0.012426031 0.001299351 -0.000754619 6 1 -0.000587133 0.000073540 0.000183076 7 1 -0.001530603 0.000157453 0.000140222 8 1 -0.001064254 -0.000120885 -0.000612150 9 1 0.001436571 0.000181843 -0.000154799 10 1 0.001338092 0.000257194 0.000074478 11 1 0.001149621 0.000184865 -0.000047797 12 7 -0.006355468 0.001701246 -0.001458888 13 1 -0.001743256 -0.000444648 0.000584986 14 1 0.001164326 -0.000011251 0.000256111 ------------------------------------------------------------------- Cartesian Forces: Max 0.026639605 RMS 0.006136715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13387 NET REACTION COORDINATE UP TO THIS POINT = 4.01602 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.196341 0.266983 -0.490518 2 7 0 2.903441 -0.273851 0.429985 3 8 0 0.416314 -0.355538 0.069690 4 16 0 -0.932249 0.071818 -0.443709 5 6 0 -1.847737 -1.277449 0.303177 6 1 0 -1.596661 -2.171046 -0.271708 7 1 0 -1.454809 -1.373653 1.318347 8 1 0 -2.925069 -1.108619 0.303755 9 1 0 2.109804 -0.235399 -1.455751 10 1 0 1.847812 1.306028 -0.488854 11 1 0 2.929820 0.354558 1.236512 12 7 0 -1.452295 1.355377 0.514912 13 1 0 -0.945110 1.359179 1.399606 14 1 0 -1.312793 2.237366 0.030446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.280554 0.000000 3 O 1.967196 2.514416 0.000000 4 S 3.135020 3.949094 1.504936 0.000000 5 C 4.401112 4.857673 2.455680 1.793455 0.000000 6 H 4.514280 4.933827 2.732159 2.345521 1.091810 7 H 4.392559 4.581823 2.469171 2.338225 1.092802 8 H 5.362088 5.889338 3.433185 2.433817 1.090480 9 H 1.091582 2.046299 2.282392 3.220667 4.454417 10 H 1.095943 2.110601 2.263175 3.042047 4.578073 11 H 1.878376 1.022780 2.860668 4.221215 5.134161 12 N 3.938025 4.651240 2.572383 1.684319 2.670764 13 H 3.825464 4.291654 2.561719 2.248394 2.994778 14 H 4.058058 4.923665 3.116810 2.249275 3.565735 6 7 8 9 10 6 H 0.000000 7 H 1.784442 0.000000 8 H 1.795710 1.805907 0.000000 9 H 4.345869 4.658081 5.404472 0.000000 10 H 4.899142 4.621037 5.407323 1.838349 0.000000 11 H 5.398373 4.713638 6.106606 2.875545 2.247871 12 N 3.615975 2.844841 2.878355 4.370656 3.449738 13 H 3.959835 2.781145 3.348306 4.475292 3.371872 14 H 4.427864 3.836446 3.724211 4.476329 3.335639 11 12 13 14 11 H 0.000000 12 N 4.552502 0.000000 13 H 4.006363 1.019772 0.000000 14 H 4.795761 1.015909 1.667634 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5817938 1.5131719 1.3451891 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.4473432678 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 323.4425040172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.196341 0.266983 -0.490518 2 N 2 1.830 1.100 2.903441 -0.273851 0.429985 3 O 3 1.750 1.100 0.416314 -0.355538 0.069690 4 S 4 2.018 1.100 -0.932249 0.071818 -0.443709 5 C 5 1.925 1.100 -1.847737 -1.277449 0.303177 6 H 6 1.443 1.100 -1.596661 -2.171046 -0.271708 7 H 7 1.443 1.100 -1.454809 -1.373653 1.318347 8 H 8 1.443 1.100 -2.925069 -1.108619 0.303755 9 H 9 1.443 1.100 2.109804 -0.235399 -1.455751 10 H 10 1.443 1.100 1.847812 1.306028 -0.488854 11 H 11 1.443 1.100 2.929820 0.354558 1.236512 12 N 12 1.830 1.100 -1.452295 1.355377 0.514912 13 H 13 1.443 1.100 -0.945110 1.359179 1.399606 14 H 14 1.443 1.100 -1.312793 2.237366 0.030446 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00607 SCF Done: E(RwB97XD) = -663.725327342 A.U. after 11 cycles Convg = 0.3976D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025531911 0.006600969 -0.004923184 2 7 0.013866924 0.002290432 -0.000393401 3 8 -0.010207358 -0.007170932 -0.000386784 4 16 -0.010533450 -0.005002075 0.007306234 5 6 -0.012380654 0.001349720 -0.000652050 6 1 -0.000629976 0.000069450 0.000186877 7 1 -0.001554872 0.000145243 0.000152364 8 1 -0.001052493 -0.000051000 -0.000622734 9 1 0.001480641 0.000210490 -0.000174519 10 1 0.001353274 0.000263046 0.000029470 11 1 0.001081539 0.000159156 -0.000019328 12 7 -0.006382944 0.001601848 -0.001335496 13 1 -0.001705421 -0.000440566 0.000558087 14 1 0.001132879 -0.000025782 0.000274464 ------------------------------------------------------------------- Cartesian Forces: Max 0.025531911 RMS 0.005931457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13388 NET REACTION COORDINATE UP TO THIS POINT = 4.14989 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.210022 0.270506 -0.493153 2 7 0 2.909921 -0.272781 0.429813 3 8 0 0.412394 -0.358415 0.069513 4 16 0 -0.934437 0.070799 -0.442251 5 6 0 -1.854473 -1.276695 0.302844 6 1 0 -1.600890 -2.170610 -0.270490 7 1 0 -1.464958 -1.372738 1.319404 8 1 0 -2.931939 -1.108737 0.299696 9 1 0 2.119524 -0.233925 -1.456800 10 1 0 1.856622 1.307662 -0.488735 11 1 0 2.936653 0.355477 1.236439 12 7 0 -1.455297 1.356068 0.514314 13 1 0 -0.955876 1.356320 1.403451 14 1 0 -1.305541 2.237591 0.031995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.279409 0.000000 3 O 1.985851 2.524835 0.000000 4 S 3.151206 3.956972 1.503357 0.000000 5 C 4.421262 4.870668 2.456902 1.793703 0.000000 6 H 4.531190 4.943642 2.730012 2.344691 1.091833 7 H 4.414872 4.597917 2.472959 2.338521 1.092859 8 H 5.382443 5.902803 3.435190 2.435530 1.090483 9 H 1.091446 2.045860 2.293343 3.232467 4.469493 10 H 1.095720 2.109732 2.274478 3.053196 4.591048 11 H 1.877951 1.022775 2.871104 4.228993 5.146889 12 N 3.953226 4.659980 2.574018 1.684705 2.671236 13 H 3.846948 4.306545 2.567464 2.249365 2.991919 14 H 4.062560 4.922434 3.113192 2.248915 3.567197 6 7 8 9 10 6 H 0.000000 7 H 1.784051 0.000000 8 H 1.795656 1.805972 0.000000 9 H 4.358849 4.674689 5.419212 0.000000 10 H 4.909216 4.635386 5.421340 1.839227 0.000000 11 H 5.407517 4.729459 6.120603 2.875522 2.247075 12 N 3.615878 2.845110 2.881284 4.380949 3.460817 13 H 3.956938 2.777407 3.346581 4.490880 3.390115 14 H 4.428427 3.836315 3.730247 4.478390 3.336946 11 12 13 14 11 H 0.000000 12 N 4.562002 0.000000 13 H 4.022606 1.019797 0.000000 14 H 4.794711 1.015943 1.667272 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5802460 1.5044315 1.3380847 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0447078319 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 323.0398735904 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.210022 0.270506 -0.493153 2 N 2 1.830 1.100 2.909921 -0.272781 0.429813 3 O 3 1.750 1.100 0.412394 -0.358415 0.069513 4 S 4 2.018 1.100 -0.934437 0.070799 -0.442251 5 C 5 1.925 1.100 -1.854473 -1.276695 0.302844 6 H 6 1.443 1.100 -1.600890 -2.170610 -0.270490 7 H 7 1.443 1.100 -1.464958 -1.372738 1.319404 8 H 8 1.443 1.100 -2.931939 -1.108737 0.299696 9 H 9 1.443 1.100 2.119524 -0.233925 -1.456800 10 H 10 1.443 1.100 1.856622 1.307662 -0.488735 11 H 11 1.443 1.100 2.936653 0.355477 1.236439 12 N 12 1.830 1.100 -1.455297 1.356068 0.514314 13 H 13 1.443 1.100 -0.955876 1.356320 1.403451 14 H 14 1.443 1.100 -1.305541 2.237591 0.031995 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00607 SCF Done: E(RwB97XD) = -663.726775087 A.U. after 11 cycles Convg = 0.3603D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024588505 0.006308459 -0.004685209 2 7 0.013840883 0.002266418 -0.000356608 3 8 -0.009012784 -0.006886724 -0.000474943 4 16 -0.010781052 -0.004951379 0.006937686 5 6 -0.012297582 0.001411075 -0.000558408 6 1 -0.000668079 0.000065734 0.000191259 7 1 -0.001570160 0.000136862 0.000162121 8 1 -0.001037762 0.000013995 -0.000628646 9 1 0.001512598 0.000233256 -0.000186656 10 1 0.001355992 0.000262022 -0.000003166 11 1 0.001019919 0.000135897 0.000002278 12 7 -0.006381807 0.001480308 -0.001222498 13 1 -0.001669769 -0.000435618 0.000532203 14 1 0.001101099 -0.000040305 0.000290588 ------------------------------------------------------------------- Cartesian Forces: Max 0.024588505 RMS 0.005759583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 4.28378 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.223581 0.273971 -0.495733 2 7 0 2.916553 -0.271693 0.429650 3 8 0 0.408797 -0.361252 0.069291 4 16 0 -0.936715 0.069759 -0.440825 5 6 0 -1.861337 -1.275884 0.302551 6 1 0 -1.605469 -2.170184 -0.269203 7 1 0 -1.475455 -1.371845 1.320560 8 1 0 -2.938873 -1.108442 0.295497 9 1 0 2.129682 -0.232281 -1.457962 10 1 0 1.865650 1.309350 -0.488804 11 1 0 2.943284 0.356285 1.236495 12 7 0 -1.458372 1.356716 0.513750 13 1 0 -0.966714 1.353414 1.407232 14 1 0 -1.298296 2.237713 0.033700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.278395 0.000000 3 O 2.004046 2.535098 0.000000 4 S 3.167363 3.965097 1.502129 0.000000 5 C 4.441381 4.883932 2.458550 1.793959 0.000000 6 H 4.548278 4.953922 2.728384 2.343935 1.091854 7 H 4.437397 4.614519 2.477373 2.339004 1.092911 8 H 5.402596 5.916432 3.437493 2.436999 1.090491 9 H 1.091326 2.045434 2.304469 3.244778 4.485169 10 H 1.095524 2.108946 2.285783 3.064659 4.604358 11 H 1.877595 1.022776 2.881119 4.236731 5.159516 12 N 3.968396 4.668914 2.575904 1.685111 2.671623 13 H 3.868392 4.321621 2.573363 2.250329 2.988959 14 H 4.066964 4.921265 3.109671 2.248542 3.568566 6 7 8 9 10 6 H 0.000000 7 H 1.783703 0.000000 8 H 1.795592 1.806026 0.000000 9 H 4.372638 4.692099 5.434383 0.000000 10 H 4.919761 4.650331 5.435465 1.840002 0.000000 11 H 5.416764 4.745393 6.134385 2.875492 2.246394 12 N 3.615755 2.845396 2.883838 4.391661 3.472244 13 H 3.954009 2.773691 3.344562 4.506821 3.408692 14 H 4.428957 3.836183 3.735878 4.480732 3.338476 11 12 13 14 11 H 0.000000 12 N 4.571411 0.000000 13 H 4.038750 1.019827 0.000000 14 H 4.793484 1.015986 1.666890 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5789257 1.4956139 1.3309411 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.6315930122 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 322.6267636136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.223581 0.273971 -0.495733 2 N 2 1.830 1.100 2.916553 -0.271693 0.429650 3 O 3 1.750 1.100 0.408797 -0.361252 0.069291 4 S 4 2.018 1.100 -0.936715 0.069759 -0.440825 5 C 5 1.925 1.100 -1.861337 -1.275884 0.302551 6 H 6 1.443 1.100 -1.605469 -2.170184 -0.269203 7 H 7 1.443 1.100 -1.475455 -1.371845 1.320560 8 H 8 1.443 1.100 -2.938873 -1.108442 0.295497 9 H 9 1.443 1.100 2.129682 -0.232281 -1.457962 10 H 10 1.443 1.100 1.865650 1.309350 -0.488804 11 H 11 1.443 1.100 2.943284 0.356285 1.236495 12 N 12 1.830 1.100 -1.458372 1.356716 0.513750 13 H 13 1.443 1.100 -0.966714 1.353414 1.407232 14 H 14 1.443 1.100 -1.298296 2.237713 0.033700 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00607 SCF Done: E(RwB97XD) = -663.728183852 A.U. after 10 cycles Convg = 0.9793D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023712761 0.006032767 -0.004447097 2 7 0.013769782 0.002246912 -0.000330873 3 8 -0.008092438 -0.006589595 -0.000598962 4 16 -0.010838704 -0.004926551 0.006629002 5 6 -0.012179804 0.001481998 -0.000472605 6 1 -0.000701171 0.000062210 0.000196179 7 1 -0.001577566 0.000131188 0.000170035 8 1 -0.001017846 0.000074609 -0.000630575 9 1 0.001534695 0.000249589 -0.000200126 10 1 0.001348507 0.000261976 -0.000027901 11 1 0.000965216 0.000116368 0.000019395 12 7 -0.006354755 0.001345954 -0.001120356 13 1 -0.001636693 -0.000429732 0.000506204 14 1 0.001068015 -0.000057691 0.000307680 ------------------------------------------------------------------- Cartesian Forces: Max 0.023712761 RMS 0.005598823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 4.41768 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.237013 0.277374 -0.498246 2 7 0 2.923326 -0.270586 0.429494 3 8 0 0.405463 -0.364037 0.069002 4 16 0 -0.939053 0.068696 -0.439421 5 6 0 -1.868314 -1.275008 0.302298 6 1 0 -1.610386 -2.169767 -0.267843 7 1 0 -1.486270 -1.370958 1.321808 8 1 0 -2.945851 -1.107733 0.291175 9 1 0 2.140238 -0.230486 -1.459229 10 1 0 1.874850 1.311082 -0.489025 11 1 0 2.949751 0.357000 1.236662 12 7 0 -1.461514 1.357313 0.513219 13 1 0 -0.977636 1.350466 1.410954 14 1 0 -1.291076 2.237721 0.035566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.277492 0.000000 3 O 2.021819 2.545255 0.000000 4 S 3.183458 3.973424 1.501158 0.000000 5 C 4.461442 4.897433 2.460560 1.794216 0.000000 6 H 4.565529 4.964646 2.727228 2.343254 1.091871 7 H 4.460093 4.631585 2.482351 2.339653 1.092961 8 H 5.422526 5.930192 3.440022 2.438235 1.090500 9 H 1.091227 2.045020 2.315765 3.257538 4.501387 10 H 1.095354 2.108234 2.297067 3.076368 4.617935 11 H 1.877296 1.022782 2.890800 4.244428 5.172062 12 N 3.983519 4.678021 2.577979 1.685533 2.671907 13 H 3.889800 4.336886 2.579403 2.251291 2.985890 14 H 4.071281 4.920159 3.106205 2.248156 3.569820 6 7 8 9 10 6 H 0.000000 7 H 1.783393 0.000000 8 H 1.795518 1.806064 0.000000 9 H 4.387184 4.710244 5.449933 0.000000 10 H 4.930730 4.665788 5.449637 1.840695 0.000000 11 H 5.426134 4.761446 6.147968 2.875462 2.245814 12 N 3.615593 2.845679 2.886003 4.402757 3.483957 13 H 3.951047 2.769983 3.342232 4.523107 3.427557 14 H 4.429443 3.836025 3.741080 4.483344 3.340202 11 12 13 14 11 H 0.000000 12 N 4.580748 0.000000 13 H 4.054839 1.019859 0.000000 14 H 4.792114 1.016032 1.666480 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5779235 1.4867483 1.3237811 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2120050076 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 322.2071802948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.237013 0.277374 -0.498246 2 N 2 1.830 1.100 2.923326 -0.270586 0.429494 3 O 3 1.750 1.100 0.405463 -0.364037 0.069002 4 S 4 2.018 1.100 -0.939053 0.068696 -0.439421 5 C 5 1.925 1.100 -1.868314 -1.275008 0.302298 6 H 6 1.443 1.100 -1.610386 -2.169767 -0.267843 7 H 7 1.443 1.100 -1.486270 -1.370958 1.321808 8 H 8 1.443 1.100 -2.945851 -1.107733 0.291175 9 H 9 1.443 1.100 2.140238 -0.230486 -1.459229 10 H 10 1.443 1.100 1.874850 1.311082 -0.489025 11 H 11 1.443 1.100 2.949751 0.357000 1.236662 12 N 12 1.830 1.100 -1.461514 1.357313 0.513219 13 H 13 1.443 1.100 -0.977636 1.350466 1.410954 14 H 14 1.443 1.100 -1.291076 2.237721 0.035566 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00607 SCF Done: E(RwB97XD) = -663.729554544 A.U. after 10 cycles Convg = 0.9132D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022807694 0.005749286 -0.004191386 2 7 0.013673761 0.002232526 -0.000309610 3 8 -0.007299557 -0.006272515 -0.000762266 4 16 -0.010765792 -0.004909953 0.006353732 5 6 -0.012033479 0.001557865 -0.000392761 6 1 -0.000729705 0.000058779 0.000201179 7 1 -0.001577228 0.000128394 0.000176128 8 1 -0.000995682 0.000131225 -0.000629048 9 1 0.001547940 0.000263036 -0.000210077 10 1 0.001333930 0.000260159 -0.000046828 11 1 0.000915760 0.000099546 0.000032223 12 7 -0.006307061 0.001199303 -0.001026806 13 1 -0.001604409 -0.000423374 0.000482307 14 1 0.001033827 -0.000074277 0.000323214 ------------------------------------------------------------------- Cartesian Forces: Max 0.022807694 RMS 0.005433581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 4.55157 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.250293 0.280704 -0.500673 2 7 0 2.930251 -0.269451 0.429342 3 8 0 0.402370 -0.366759 0.068621 4 16 0 -0.941436 0.067604 -0.438034 5 6 0 -1.875408 -1.274059 0.302083 6 1 0 -1.615642 -2.169358 -0.266402 7 1 0 -1.497393 -1.370059 1.323140 8 1 0 -2.952877 -1.106611 0.286740 9 1 0 2.151173 -0.228547 -1.460586 10 1 0 1.884201 1.312848 -0.489370 11 1 0 2.956087 0.357637 1.236926 12 7 0 -1.464722 1.357850 0.512716 13 1 0 -0.988673 1.347473 1.414633 14 1 0 -1.283876 2.237612 0.037596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.276691 0.000000 3 O 2.039148 2.555341 0.000000 4 S 3.199448 3.981947 1.500395 0.000000 5 C 4.481418 4.911190 2.462919 1.794474 0.000000 6 H 4.582918 4.975826 2.726532 2.342650 1.091885 7 H 4.482907 4.649112 2.487876 2.340448 1.093009 8 H 5.442209 5.944103 3.442767 2.439257 1.090511 9 H 1.091143 2.044618 2.327207 3.270711 4.518125 10 H 1.095204 2.107586 2.308301 3.088283 4.631753 11 H 1.877049 1.022789 2.900199 4.252093 5.184564 12 N 3.998567 4.687307 2.580219 1.685969 2.672073 13 H 3.911176 4.352379 2.585603 2.252260 2.982700 14 H 4.075484 4.919115 3.102763 2.247760 3.570952 6 7 8 9 10 6 H 0.000000 7 H 1.783116 0.000000 8 H 1.795437 1.806090 0.000000 9 H 4.402468 4.729082 5.465847 0.000000 10 H 4.942102 4.681704 5.463831 1.841313 0.000000 11 H 5.435660 4.777641 6.161391 2.875425 2.245320 12 N 3.615383 2.845934 2.887774 4.414213 3.495924 13 H 3.948046 2.766252 3.339577 4.539753 3.446713 14 H 4.429883 3.835818 3.745860 4.486207 3.342094 11 12 13 14 11 H 0.000000 12 N 4.590039 0.000000 13 H 4.070932 1.019894 0.000000 14 H 4.790614 1.016084 1.666050 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5773290 1.4778467 1.3166139 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7879202469 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 321.7831000789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.250293 0.280704 -0.500673 2 N 2 1.830 1.100 2.930251 -0.269451 0.429342 3 O 3 1.750 1.100 0.402370 -0.366759 0.068621 4 S 4 2.018 1.100 -0.941436 0.067604 -0.438034 5 C 5 1.925 1.100 -1.875408 -1.274059 0.302083 6 H 6 1.443 1.100 -1.615642 -2.169358 -0.266402 7 H 7 1.443 1.100 -1.497393 -1.370059 1.323140 8 H 8 1.443 1.100 -2.952877 -1.106611 0.286740 9 H 9 1.443 1.100 2.151173 -0.228547 -1.460586 10 H 10 1.443 1.100 1.884201 1.312848 -0.489370 11 H 11 1.443 1.100 2.956087 0.357637 1.236926 12 N 12 1.830 1.100 -1.464722 1.357850 0.512716 13 H 13 1.443 1.100 -0.988673 1.347473 1.414633 14 H 14 1.443 1.100 -1.283876 2.237612 0.037596 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00607 SCF Done: E(RwB97XD) = -663.730883645 A.U. after 10 cycles Convg = 0.8463D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021759043 0.005419359 -0.003888069 2 7 0.013551091 0.002223190 -0.000296235 3 8 -0.006489113 -0.005909894 -0.000977169 4 16 -0.010595514 -0.004890695 0.006095173 5 6 -0.011851791 0.001636969 -0.000316866 6 1 -0.000754282 0.000055583 0.000206197 7 1 -0.001571071 0.000126962 0.000181200 8 1 -0.000969656 0.000185121 -0.000624874 9 1 0.001551869 0.000273753 -0.000217831 10 1 0.001309699 0.000257050 -0.000060309 11 1 0.000872034 0.000086149 0.000042273 12 7 -0.006236699 0.001044861 -0.000940109 13 1 -0.001572941 -0.000415809 0.000458168 14 1 0.000997331 -0.000092598 0.000338450 ------------------------------------------------------------------- Cartesian Forces: Max 0.021759043 RMS 0.005245415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 4.68546 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.263364 0.283936 -0.502987 2 7 0 2.937364 -0.268277 0.429188 3 8 0 0.399556 -0.369404 0.068115 4 16 0 -0.943859 0.066477 -0.436655 5 6 0 -1.882643 -1.273026 0.301905 6 1 0 -1.621265 -2.168954 -0.264868 7 1 0 -1.508878 -1.369135 1.324566 8 1 0 -2.959972 -1.105051 0.282169 9 1 0 2.162504 -0.226459 -1.462026 10 1 0 1.893688 1.314639 -0.489810 11 1 0 2.962366 0.358220 1.237269 12 7 0 -1.468009 1.358322 0.512238 13 1 0 -0.999897 1.344424 1.418300 14 1 0 -1.276673 2.237377 0.039798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.275996 0.000000 3 O 2.055917 2.565360 0.000000 4 S 3.215271 3.990693 1.499849 0.000000 5 C 4.501262 4.925260 2.465689 1.794730 0.000000 6 H 4.600404 4.987523 2.726348 2.342123 1.091896 7 H 4.505819 4.667189 2.494043 2.341394 1.093056 8 H 5.461593 5.958219 3.445783 2.440061 1.090524 9 H 1.091069 2.044223 2.338749 3.284309 4.535412 10 H 1.095072 2.106998 2.319421 3.100388 4.645805 11 H 1.876862 1.022799 2.909356 4.259780 5.197113 12 N 4.013493 4.696811 2.582650 1.686415 2.672106 13 H 3.932537 4.368200 2.592041 2.253252 2.979366 14 H 4.079510 4.918133 3.099331 2.247349 3.571950 6 7 8 9 10 6 H 0.000000 7 H 1.782874 0.000000 8 H 1.795348 1.806103 0.000000 9 H 4.418527 4.748667 5.482143 0.000000 10 H 4.953879 4.698091 5.478035 1.841860 0.000000 11 H 5.445429 4.794100 6.174744 2.875382 2.244908 12 N 3.615115 2.846150 2.889133 4.426044 3.508135 13 H 3.944994 2.762472 3.336558 4.556833 3.466209 14 H 4.430272 3.835554 3.750208 4.489309 3.344117 11 12 13 14 11 H 0.000000 12 N 4.599358 0.000000 13 H 4.087162 1.019936 0.000000 14 H 4.789010 1.016142 1.665603 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5772699 1.4689050 1.3094364 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.3593937568 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 321.3545780301 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.263364 0.283936 -0.502987 2 N 2 1.830 1.100 2.937364 -0.268277 0.429188 3 O 3 1.750 1.100 0.399556 -0.369404 0.068115 4 S 4 2.018 1.100 -0.943859 0.066477 -0.436655 5 C 5 1.925 1.100 -1.882643 -1.273026 0.301905 6 H 6 1.443 1.100 -1.621265 -2.168954 -0.264868 7 H 7 1.443 1.100 -1.508878 -1.369135 1.324566 8 H 8 1.443 1.100 -2.959972 -1.105051 0.282169 9 H 9 1.443 1.100 2.162504 -0.226459 -1.462026 10 H 10 1.443 1.100 1.893688 1.314639 -0.489810 11 H 11 1.443 1.100 2.962366 0.358220 1.237269 12 N 12 1.830 1.100 -1.468009 1.358322 0.512238 13 H 13 1.443 1.100 -0.999897 1.344424 1.418300 14 H 14 1.443 1.100 -1.276673 2.237377 0.039798 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00608 SCF Done: E(RwB97XD) = -663.732166529 A.U. after 10 cycles Convg = 0.7742D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020667967 0.005069035 -0.003562099 2 7 0.013395584 0.002219076 -0.000293344 3 8 -0.005753673 -0.005521509 -0.001217179 4 16 -0.010321102 -0.004868536 0.005851861 5 6 -0.011632599 0.001716038 -0.000241291 6 1 -0.000774647 0.000052434 0.000211143 7 1 -0.001559346 0.000126735 0.000184364 8 1 -0.000938877 0.000237360 -0.000618647 9 1 0.001540219 0.000278343 -0.000224934 10 1 0.001271900 0.000251587 -0.000067753 11 1 0.000832095 0.000075911 0.000049345 12 7 -0.006141412 0.000882734 -0.000856965 13 1 -0.001543154 -0.000406555 0.000432324 14 1 0.000957046 -0.000112651 0.000353174 ------------------------------------------------------------------- Cartesian Forces: Max 0.020667967 RMS 0.005047913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 4.81936 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276237 0.287067 -0.505182 2 7 0 2.944657 -0.267061 0.429028 3 8 0 0.396962 -0.371961 0.067472 4 16 0 -0.946298 0.065313 -0.435279 5 6 0 -1.890004 -1.271903 0.301767 6 1 0 -1.627247 -2.168555 -0.263238 7 1 0 -1.520685 -1.368176 1.326074 8 1 0 -2.967112 -1.103041 0.277482 9 1 0 2.174144 -0.224257 -1.463540 10 1 0 1.903229 1.316434 -0.490309 11 1 0 2.968590 0.358760 1.237678 12 7 0 -1.471365 1.358720 0.511786 13 1 0 -1.011289 1.341339 1.421936 14 1 0 -1.269526 2.237003 0.042176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.275379 0.000000 3 O 2.072178 2.575359 0.000000 4 S 3.230912 3.999628 1.499439 0.000000 5 C 4.520964 4.939620 2.468806 1.794983 0.000000 6 H 4.617987 4.999721 2.726635 2.341678 1.091905 7 H 4.528790 4.685768 2.500779 2.342473 1.093102 8 H 5.480663 5.972506 3.448996 2.440649 1.090534 9 H 1.091021 2.043853 2.350360 3.298231 4.553149 10 H 1.094967 2.106468 2.330373 3.112577 4.659988 11 H 1.876714 1.022810 2.918322 4.267464 5.209696 12 N 4.028297 4.706512 2.585211 1.686870 2.671993 13 H 3.953871 4.384327 2.598681 2.254266 2.975895 14 H 4.083415 4.917248 3.095887 2.246926 3.572786 6 7 8 9 10 6 H 0.000000 7 H 1.782660 0.000000 8 H 1.795254 1.806099 0.000000 9 H 4.435267 4.768884 5.498721 0.000000 10 H 4.965981 4.714824 5.492138 1.842363 0.000000 11 H 5.455437 4.810791 6.188004 2.875350 2.244566 12 N 3.614779 2.846306 2.890056 4.438182 3.520492 13 H 3.941899 2.758649 3.333168 4.574281 3.485931 14 H 4.430596 3.835204 3.754072 4.492643 3.346246 11 12 13 14 11 H 0.000000 12 N 4.608692 0.000000 13 H 4.103517 1.019973 0.000000 14 H 4.787343 1.016196 1.665124 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5778150 1.4599459 1.3022668 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.9298588941 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 320.9250475137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.276237 0.287067 -0.505182 2 N 2 1.830 1.100 2.944657 -0.267061 0.429028 3 O 3 1.750 1.100 0.396962 -0.371961 0.067472 4 S 4 2.018 1.100 -0.946298 0.065313 -0.435279 5 C 5 1.925 1.100 -1.890004 -1.271903 0.301767 6 H 6 1.443 1.100 -1.627247 -2.168555 -0.263238 7 H 7 1.443 1.100 -1.520685 -1.368176 1.326074 8 H 8 1.443 1.100 -2.967112 -1.103041 0.277482 9 H 9 1.443 1.100 2.174144 -0.224257 -1.463540 10 H 10 1.443 1.100 1.903229 1.316434 -0.490309 11 H 11 1.443 1.100 2.968590 0.358760 1.237678 12 N 12 1.830 1.100 -1.471365 1.358720 0.511786 13 H 13 1.443 1.100 -1.011289 1.341339 1.421936 14 H 14 1.443 1.100 -1.269526 2.237003 0.042176 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00608 SCF Done: E(RwB97XD) = -663.733403900 A.U. after 10 cycles Convg = 0.7196D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019697084 0.004763303 -0.003283647 2 7 0.013205039 0.002212413 -0.000292043 3 8 -0.005199697 -0.005167385 -0.001422982 4 16 -0.009994109 -0.004839206 0.005613721 5 6 -0.011383877 0.001795042 -0.000168352 6 1 -0.000791541 0.000049290 0.000215578 7 1 -0.001542655 0.000127839 0.000187185 8 1 -0.000908309 0.000285082 -0.000609618 9 1 0.001518239 0.000280656 -0.000221610 10 1 0.001228647 0.000237799 -0.000068922 11 1 0.000796427 0.000069212 0.000055058 12 7 -0.006029074 0.000709474 -0.000778638 13 1 -0.001510203 -0.000397043 0.000412365 14 1 0.000914030 -0.000126477 0.000361906 ------------------------------------------------------------------- Cartesian Forces: Max 0.019697084 RMS 0.004865576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 4.95325 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.288968 0.290123 -0.507287 2 7 0 2.952080 -0.265808 0.428864 3 8 0 0.394498 -0.374444 0.066721 4 16 0 -0.948736 0.064117 -0.433915 5 6 0 -1.897444 -1.270692 0.301669 6 1 0 -1.633545 -2.168161 -0.261517 7 1 0 -1.532724 -1.367168 1.327652 8 1 0 -2.974254 -1.100616 0.272729 9 1 0 2.185994 -0.221982 -1.465099 10 1 0 1.912750 1.318205 -0.490828 11 1 0 2.974750 0.359273 1.238140 12 7 0 -1.474766 1.359035 0.511361 13 1 0 -1.022790 1.338229 1.425527 14 1 0 -1.262495 2.236493 0.044712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.274815 0.000000 3 O 2.088097 2.585377 0.000000 4 S 3.246412 4.008691 1.499083 0.000000 5 C 4.540550 4.954175 2.472137 1.795229 0.000000 6 H 4.635695 5.012337 2.727292 2.341314 1.091912 7 H 4.551807 4.704708 2.507915 2.343659 1.093147 8 H 5.499462 5.986879 3.452283 2.441039 1.090543 9 H 1.090990 2.043503 2.362028 3.312359 4.571185 10 H 1.094880 2.105976 2.341156 3.124753 4.674187 11 H 1.876591 1.022823 2.927159 4.275117 5.222264 12 N 4.043008 4.716342 2.587818 1.687326 2.671721 13 H 3.975177 4.400665 2.605438 2.255298 2.972296 14 H 4.087291 4.916475 3.092426 2.246496 3.573448 6 7 8 9 10 6 H 0.000000 7 H 1.782475 0.000000 8 H 1.795153 1.806079 0.000000 9 H 4.452539 4.789549 5.515451 0.000000 10 H 4.978307 4.731743 5.506045 1.842835 0.000000 11 H 5.465645 4.827622 6.201124 2.875325 2.244264 12 N 3.614369 2.846379 2.890552 4.450525 3.532891 13 H 3.938770 2.754774 3.329433 4.591979 3.505740 14 H 4.430850 3.834753 3.757447 4.496188 3.348468 11 12 13 14 11 H 0.000000 12 N 4.618000 0.000000 13 H 4.119926 1.020007 0.000000 14 H 4.785653 1.016245 1.664629 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5789289 1.4510019 1.2951311 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.5027874789 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 320.4979803457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.288968 0.290123 -0.507287 2 N 2 1.830 1.100 2.952080 -0.265808 0.428864 3 O 3 1.750 1.100 0.394498 -0.374444 0.066721 4 S 4 2.018 1.100 -0.948736 0.064117 -0.433915 5 C 5 1.925 1.100 -1.897444 -1.270692 0.301669 6 H 6 1.443 1.100 -1.633545 -2.168161 -0.261517 7 H 7 1.443 1.100 -1.532724 -1.367168 1.327652 8 H 8 1.443 1.100 -2.974254 -1.100616 0.272729 9 H 9 1.443 1.100 2.185994 -0.221982 -1.465099 10 H 10 1.443 1.100 1.912750 1.318205 -0.490828 11 H 11 1.443 1.100 2.974750 0.359273 1.238140 12 N 12 1.830 1.100 -1.474766 1.359035 0.511361 13 H 13 1.443 1.100 -1.022790 1.338229 1.425527 14 H 14 1.443 1.100 -1.262495 2.236493 0.044712 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00608 SCF Done: E(RwB97XD) = -663.734599787 A.U. after 10 cycles Convg = 0.6792D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018832593 0.004503377 -0.003050033 2 7 0.012994765 0.002199839 -0.000284381 3 8 -0.004764423 -0.004862939 -0.001583306 4 16 -0.009667622 -0.004798195 0.005371138 5 6 -0.011123005 0.001870147 -0.000100224 6 1 -0.000804748 0.000047016 0.000219825 7 1 -0.001521574 0.000131231 0.000188559 8 1 -0.000879381 0.000326695 -0.000597280 9 1 0.001493934 0.000282776 -0.000214005 10 1 0.001187913 0.000221400 -0.000068423 11 1 0.000764826 0.000063803 0.000058814 12 7 -0.005905443 0.000536075 -0.000702874 13 1 -0.001476025 -0.000386994 0.000395714 14 1 0.000868189 -0.000134231 0.000366474 ------------------------------------------------------------------- Cartesian Forces: Max 0.018832593 RMS 0.004698572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 5.08715 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301567 0.293115 -0.509311 2 7 0 2.959619 -0.264523 0.428700 3 8 0 0.392150 -0.376866 0.065875 4 16 0 -0.951173 0.062893 -0.432570 5 6 0 -1.904949 -1.269391 0.301613 6 1 0 -1.640139 -2.167771 -0.259703 7 1 0 -1.544970 -1.366091 1.329295 8 1 0 -2.981393 -1.097800 0.267927 9 1 0 2.198030 -0.219636 -1.466685 10 1 0 1.922255 1.319944 -0.491358 11 1 0 2.980872 0.359771 1.238642 12 7 0 -1.478204 1.359265 0.510964 13 1 0 -1.034406 1.335097 1.429092 14 1 0 -1.255611 2.235859 0.047398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.274306 0.000000 3 O 2.103708 2.595411 0.000000 4 S 3.261779 4.017869 1.498783 0.000000 5 C 4.560022 4.968897 2.475649 1.795466 0.000000 6 H 4.653527 5.025338 2.728285 2.341030 1.091918 7 H 4.574853 4.723965 2.515398 2.344943 1.093191 8 H 5.518007 6.001318 3.455627 2.441249 1.090555 9 H 1.090962 2.043163 2.373745 3.326664 4.589478 10 H 1.094796 2.105508 2.351786 3.136912 4.688385 11 H 1.876496 1.022839 2.935898 4.282763 5.234830 12 N 4.057623 4.726280 2.590459 1.687779 2.671287 13 H 3.996479 4.417217 2.612325 2.256372 2.968571 14 H 4.091172 4.915838 3.088978 2.246070 3.573940 6 7 8 9 10 6 H 0.000000 7 H 1.782319 0.000000 8 H 1.795047 1.806044 0.000000 9 H 4.470300 4.810604 5.532312 0.000000 10 H 4.990839 4.748811 5.519761 1.843264 0.000000 11 H 5.476061 4.844591 6.214129 2.875299 2.243992 12 N 3.613881 2.846346 2.890642 4.463040 3.545324 13 H 3.935610 2.750828 3.325365 4.609920 3.525649 14 H 4.431042 3.834193 3.760351 4.499949 3.350819 11 12 13 14 11 H 0.000000 12 N 4.627295 0.000000 13 H 4.136422 1.020049 0.000000 14 H 4.783990 1.016297 1.664146 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5805788 1.4420810 1.2880352 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.0782209197 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 320.0734179580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.301567 0.293115 -0.509311 2 N 2 1.830 1.100 2.959619 -0.264523 0.428700 3 O 3 1.750 1.100 0.392150 -0.376866 0.065875 4 S 4 2.018 1.100 -0.951173 0.062893 -0.432570 5 C 5 1.925 1.100 -1.904949 -1.269391 0.301613 6 H 6 1.443 1.100 -1.640139 -2.167771 -0.259703 7 H 7 1.443 1.100 -1.544970 -1.366091 1.329295 8 H 8 1.443 1.100 -2.981393 -1.097800 0.267927 9 H 9 1.443 1.100 2.198030 -0.219636 -1.466685 10 H 10 1.443 1.100 1.922255 1.319944 -0.491358 11 H 11 1.443 1.100 2.980872 0.359771 1.238642 12 N 12 1.830 1.100 -1.478204 1.359265 0.510964 13 H 13 1.443 1.100 -1.034406 1.335097 1.429092 14 H 14 1.443 1.100 -1.255611 2.235859 0.047398 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00608 SCF Done: E(RwB97XD) = -663.735756363 A.U. after 10 cycles Convg = 0.6378D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018004256 0.004255656 -0.002824419 2 7 0.012770521 0.002184727 -0.000274839 3 8 -0.004379709 -0.004582251 -0.001720628 4 16 -0.009341599 -0.004744688 0.005127557 5 6 -0.010853856 0.001941249 -0.000036950 6 1 -0.000814198 0.000045446 0.000224018 7 1 -0.001496112 0.000136933 0.000187877 8 1 -0.000848055 0.000362662 -0.000582630 9 1 0.001466203 0.000282177 -0.000208840 10 1 0.001147013 0.000210927 -0.000067519 11 1 0.000735607 0.000058990 0.000059808 12 7 -0.005767297 0.000368700 -0.000627742 13 1 -0.001442099 -0.000377854 0.000372942 14 1 0.000819324 -0.000142674 0.000371365 ------------------------------------------------------------------- Cartesian Forces: Max 0.018004256 RMS 0.004536432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 5.22104 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.314021 0.296039 -0.511245 2 7 0 2.967282 -0.263203 0.428535 3 8 0 0.389919 -0.379227 0.064931 4 16 0 -0.953608 0.061643 -0.431242 5 6 0 -1.912523 -1.267996 0.301598 6 1 0 -1.647030 -2.167382 -0.257789 7 1 0 -1.557415 -1.364925 1.330996 8 1 0 -2.988527 -1.094596 0.263084 9 1 0 2.210236 -0.217225 -1.468291 10 1 0 1.931745 1.321659 -0.491895 11 1 0 2.986976 0.360260 1.239175 12 7 0 -1.481676 1.359404 0.510595 13 1 0 -1.046122 1.331936 1.432609 14 1 0 -1.248906 2.235103 0.050234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.273847 0.000000 3 O 2.118994 2.605469 0.000000 4 S 3.277002 4.027173 1.498539 0.000000 5 C 4.579366 4.983795 2.479346 1.795693 0.000000 6 H 4.671467 5.038731 2.729616 2.340827 1.091923 7 H 4.597898 4.743533 2.523218 2.346308 1.093232 8 H 5.536286 6.015833 3.459033 2.441285 1.090567 9 H 1.090939 2.042836 2.385491 3.341130 4.608011 10 H 1.094718 2.105069 2.362266 3.149061 4.702589 11 H 1.876423 1.022855 2.944554 4.290416 5.247415 12 N 4.072127 4.736329 2.593130 1.688223 2.670682 13 H 4.017737 4.433965 2.619320 2.257464 2.964706 14 H 4.095080 4.915372 3.085561 2.245651 3.574252 6 7 8 9 10 6 H 0.000000 7 H 1.782191 0.000000 8 H 1.794935 1.805988 0.000000 9 H 4.488533 4.832020 5.549286 0.000000 10 H 5.003583 4.766015 5.533296 1.843656 0.000000 11 H 5.486701 4.861706 6.227038 2.875272 2.243748 12 N 3.613306 2.846184 2.890325 4.475708 3.557788 13 H 3.932399 2.746781 3.320961 4.628065 3.545633 14 H 4.431169 3.833501 3.762776 4.503942 3.353331 11 12 13 14 11 H 0.000000 12 N 4.636591 0.000000 13 H 4.153005 1.020084 0.000000 14 H 4.782397 1.016348 1.663669 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5828061 1.4331846 1.2809799 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.6564575215 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 319.6516586804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.314021 0.296039 -0.511245 2 N 2 1.830 1.100 2.967282 -0.263203 0.428535 3 O 3 1.750 1.100 0.389919 -0.379227 0.064931 4 S 4 2.018 1.100 -0.953608 0.061643 -0.431242 5 C 5 1.925 1.100 -1.912523 -1.267996 0.301598 6 H 6 1.443 1.100 -1.647030 -2.167382 -0.257789 7 H 7 1.443 1.100 -1.557415 -1.364925 1.330996 8 H 8 1.443 1.100 -2.988527 -1.094596 0.263084 9 H 9 1.443 1.100 2.210236 -0.217225 -1.468291 10 H 10 1.443 1.100 1.931745 1.321659 -0.491895 11 H 11 1.443 1.100 2.986976 0.360260 1.239175 12 N 12 1.830 1.100 -1.481676 1.359404 0.510595 13 H 13 1.443 1.100 -1.046122 1.331936 1.432609 14 H 14 1.443 1.100 -1.248906 2.235103 0.050234 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00609 SCF Done: E(RwB97XD) = -663.736874632 A.U. after 10 cycles Convg = 0.6055D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 5.22D-11 2.22D-07 XBig12= 1.17D-01 8.51D-02. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 5.22D-11 2.22D-07 XBig12= 2.82D-02 4.45D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 5.22D-11 2.22D-07 XBig12= 6.48D-04 4.63D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 5.22D-11 2.22D-07 XBig12= 5.23D-06 3.97D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 36 vectors produced by pass 4 Test12= 5.22D-11 2.22D-07 XBig12= 2.49D-08 2.47D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 11 vectors produced by pass 5 Test12= 5.22D-11 2.22D-07 XBig12= 8.93D-11 1.49D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 203 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017235211 0.004032144 -0.002617795 2 7 0.012523939 0.002163463 -0.000262124 3 8 -0.004068382 -0.004331133 -0.001828858 4 16 -0.009014256 -0.004679959 0.004879993 5 6 -0.010572584 0.002002733 0.000023153 6 1 -0.000818912 0.000043281 0.000227386 7 1 -0.001465905 0.000144706 0.000185893 8 1 -0.000817362 0.000393495 -0.000566376 9 1 0.001436354 0.000279344 -0.000205214 10 1 0.001106199 0.000203416 -0.000065562 11 1 0.000707739 0.000055618 0.000058881 12 7 -0.005616772 0.000208151 -0.000559007 13 1 -0.001404551 -0.000368704 0.000355153 14 1 0.000769284 -0.000146555 0.000374477 ------------------------------------------------------------------- Cartesian Forces: Max 0.017235211 RMS 0.004380981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 5.35494 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.326357 0.298907 -0.513100 2 7 0 2.975044 -0.261856 0.428372 3 8 0 0.387758 -0.381540 0.063905 4 16 0 -0.956038 0.060370 -0.429938 5 6 0 -1.920136 -1.266513 0.301624 6 1 0 -1.654169 -2.166995 -0.255786 7 1 0 -1.569981 -1.363649 1.332724 8 1 0 -2.995617 -1.091043 0.258237 9 1 0 2.222602 -0.214754 -1.469946 10 1 0 1.941188 1.323355 -0.492438 11 1 0 2.993025 0.360747 1.239729 12 7 0 -1.485166 1.359460 0.510249 13 1 0 -1.058007 1.328713 1.436079 14 1 0 -1.242309 2.234222 0.053266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.273429 0.000000 3 O 2.134035 2.615571 0.000000 4 S 3.292101 4.036574 1.498316 0.000000 5 C 4.598589 4.998820 2.483156 1.795909 0.000000 6 H 4.689506 5.052449 2.731212 2.340699 1.091931 7 H 4.620887 4.763303 2.531241 2.347708 1.093257 8 H 5.554307 6.030365 3.462425 2.441152 1.090564 9 H 1.090948 2.042548 2.397326 3.355751 4.626764 10 H 1.094657 2.104672 2.372620 3.161163 4.716755 11 H 1.876347 1.022867 2.953129 4.298036 5.259959 12 N 4.086529 4.746456 2.595794 1.688657 2.669917 13 H 4.039024 4.450942 2.626417 2.258564 2.960651 14 H 4.098974 4.914996 3.082117 2.245233 3.574392 6 7 8 9 10 6 H 0.000000 7 H 1.782082 0.000000 8 H 1.794819 1.805900 0.000000 9 H 4.507193 4.853721 5.566356 0.000000 10 H 5.016487 4.783253 5.546609 1.844043 0.000000 11 H 5.497496 4.878853 6.239780 2.875255 2.243519 12 N 3.612652 2.845871 2.889626 4.488526 3.570236 13 H 3.929096 2.742556 3.316153 4.646469 3.565723 14 H 4.431237 3.832631 3.764770 4.508134 3.355909 11 12 13 14 11 H 0.000000 12 N 4.645833 0.000000 13 H 4.169697 1.020084 0.000000 14 H 4.780759 1.016377 1.663155 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5855490 1.4243310 1.2739776 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.2391000664 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 319.2343052648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.326357 0.298907 -0.513100 2 N 2 1.830 1.100 2.975044 -0.261856 0.428372 3 O 3 1.750 1.100 0.387758 -0.381540 0.063905 4 S 4 2.018 1.100 -0.956038 0.060370 -0.429938 5 C 5 1.925 1.100 -1.920136 -1.266513 0.301624 6 H 6 1.443 1.100 -1.654169 -2.166995 -0.255786 7 H 7 1.443 1.100 -1.569981 -1.363649 1.332724 8 H 8 1.443 1.100 -2.995617 -1.091043 0.258237 9 H 9 1.443 1.100 2.222602 -0.214754 -1.469946 10 H 10 1.443 1.100 1.941188 1.323355 -0.492438 11 H 11 1.443 1.100 2.993025 0.360747 1.239729 12 N 12 1.830 1.100 -1.485166 1.359460 0.510249 13 H 13 1.443 1.100 -1.058007 1.328713 1.436079 14 H 14 1.443 1.100 -1.242309 2.234222 0.053266 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00609 SCF Done: E(RwB97XD) = -663.737957036 A.U. after 10 cycles Convg = 0.6018D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016571584 0.003841270 -0.002459974 2 7 0.012276033 0.002139121 -0.000252613 3 8 -0.003844357 -0.004124312 -0.001896061 4 16 -0.008697917 -0.004597066 0.004624221 5 6 -0.010289492 0.002061946 0.000066764 6 1 -0.000824307 0.000045304 0.000233552 7 1 -0.001432309 0.000149442 0.000194529 8 1 -0.000794508 0.000420337 -0.000548090 9 1 0.001402377 0.000281901 -0.000185712 10 1 0.001067321 0.000188099 -0.000061042 11 1 0.000686991 0.000054351 0.000064070 12 7 -0.005487439 0.000038432 -0.000510263 13 1 -0.001354488 -0.000362424 0.000362924 14 1 0.000720512 -0.000136401 0.000367695 ------------------------------------------------------------------- Cartesian Forces: Max 0.016571584 RMS 0.004240640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 5.48884 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.338611 0.301735 -0.514895 2 7 0 2.982889 -0.260483 0.428212 3 8 0 0.385642 -0.383818 0.062818 4 16 0 -0.958454 0.059083 -0.428666 5 6 0 -1.927784 -1.264937 0.301690 6 1 0 -1.661561 -2.166604 -0.253683 7 1 0 -1.582655 -1.362281 1.334518 8 1 0 -3.002696 -1.087162 0.253406 9 1 0 2.235014 -0.212253 -1.471570 10 1 0 1.950567 1.325005 -0.492949 11 1 0 2.999101 0.361229 1.240314 12 7 0 -1.488677 1.359417 0.509934 13 1 0 -1.069864 1.325460 1.439537 14 1 0 -1.235998 2.233291 0.056379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.273041 0.000000 3 O 2.148912 2.625723 0.000000 4 S 3.307106 4.046053 1.498102 0.000000 5 C 4.617726 5.013945 2.487040 1.796120 0.000000 6 H 4.707686 5.066478 2.733046 2.340654 1.091933 7 H 4.643878 4.783256 2.539449 2.349195 1.093308 8 H 5.572152 6.044930 3.465811 2.440907 1.090583 9 H 1.090937 2.042257 2.409141 3.370387 4.645587 10 H 1.094596 2.104280 2.382844 3.173184 4.730841 11 H 1.876312 1.022888 2.961716 4.305697 5.272535 12 N 4.100866 4.756643 2.598432 1.689075 2.668972 13 H 4.060236 4.467975 2.633530 2.259714 2.956498 14 H 4.103059 4.914894 3.078801 2.244879 3.574401 6 7 8 9 10 6 H 0.000000 7 H 1.782005 0.000000 8 H 1.794708 1.805826 0.000000 9 H 4.526150 4.875581 5.583423 0.000000 10 H 5.029518 4.800500 5.559713 1.844389 0.000000 11 H 5.508515 4.896105 6.252471 2.875244 2.243321 12 N 3.611900 2.845418 2.888565 4.501375 3.582648 13 H 3.925763 2.738236 3.311117 4.664903 3.585737 14 H 4.431289 3.831703 3.766358 4.512565 3.358712 11 12 13 14 11 H 0.000000 12 N 4.655103 0.000000 13 H 4.186395 1.020157 0.000000 14 H 4.779371 1.016472 1.662794 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5887730 1.4155190 1.2670281 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.8253120414 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 318.8205212448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.338611 0.301735 -0.514895 2 N 2 1.830 1.100 2.982889 -0.260483 0.428212 3 O 3 1.750 1.100 0.385642 -0.383818 0.062818 4 S 4 2.018 1.100 -0.958454 0.059083 -0.428666 5 C 5 1.925 1.100 -1.927784 -1.264937 0.301690 6 H 6 1.443 1.100 -1.661561 -2.166604 -0.253683 7 H 7 1.443 1.100 -1.582655 -1.362281 1.334518 8 H 8 1.443 1.100 -3.002696 -1.087162 0.253406 9 H 9 1.443 1.100 2.235014 -0.212253 -1.471570 10 H 10 1.443 1.100 1.950567 1.325005 -0.492949 11 H 11 1.443 1.100 2.999101 0.361229 1.240314 12 N 12 1.830 1.100 -1.488677 1.359417 0.509934 13 H 13 1.443 1.100 -1.069864 1.325460 1.439537 14 H 14 1.443 1.100 -1.235998 2.233291 0.056379 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00609 SCF Done: E(RwB97XD) = -663.739006415 A.U. after 10 cycles Convg = 0.5534D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015959597 0.003681685 -0.002306167 2 7 0.012020768 0.002109148 -0.000234561 3 8 -0.003665654 -0.003951866 -0.001926692 4 16 -0.008414456 -0.004509238 0.004368221 5 6 -0.010011381 0.002112109 0.000122743 6 1 -0.000824531 0.000044451 0.000236361 7 1 -0.001399244 0.000160236 0.000183560 8 1 -0.000759976 0.000440374 -0.000528789 9 1 0.001373965 0.000277905 -0.000182270 10 1 0.001033097 0.000180189 -0.000059308 11 1 0.000665540 0.000051292 0.000060045 12 7 -0.005312020 -0.000074148 -0.000436478 13 1 -0.001327487 -0.000350726 0.000312252 14 1 0.000661781 -0.000171411 0.000391083 ------------------------------------------------------------------- Cartesian Forces: Max 0.015959597 RMS 0.004107616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 5.62274 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.350794 0.304535 -0.516635 2 7 0 2.990801 -0.259089 0.428058 3 8 0 0.383550 -0.386076 0.061691 4 16 0 -0.960868 0.057782 -0.427429 5 6 0 -1.935448 -1.263277 0.301794 6 1 0 -1.669164 -2.166212 -0.251491 7 1 0 -1.595381 -1.360771 1.336323 8 1 0 -3.009724 -1.082995 0.248607 9 1 0 2.247568 -0.209700 -1.473213 10 1 0 1.959944 1.326649 -0.493468 11 1 0 3.005166 0.361716 1.240908 12 7 0 -1.492186 1.359286 0.509649 13 1 0 -1.081723 1.322194 1.442882 14 1 0 -1.229981 2.232255 0.059658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.272685 0.000000 3 O 2.163666 2.635926 0.000000 4 S 3.322039 4.055607 1.497901 0.000000 5 C 4.636781 5.029142 2.490961 1.796322 0.000000 6 H 4.725986 5.080765 2.735069 2.340680 1.091935 7 H 4.666797 4.803302 2.547721 2.350685 1.093344 8 H 5.589811 6.059482 3.469142 2.440535 1.090596 9 H 1.090933 2.041976 2.421075 3.385154 4.664579 10 H 1.094539 2.103910 2.393041 3.185204 4.744917 11 H 1.876281 1.022903 2.970288 4.313368 5.285093 12 N 4.115125 4.766861 2.601027 1.689476 2.667869 13 H 4.081361 4.485060 2.640625 2.260843 2.952218 14 H 4.107330 4.915029 3.075572 2.244551 3.574222 6 7 8 9 10 6 H 0.000000 7 H 1.781946 0.000000 8 H 1.794592 1.805728 0.000000 9 H 4.545473 4.897623 5.600574 0.000000 10 H 5.042722 4.817748 5.572670 1.844722 0.000000 11 H 5.519694 4.913359 6.265042 2.875226 2.243132 12 N 3.611065 2.844776 2.887179 4.514335 3.595067 13 H 3.922367 2.733771 3.305815 4.683427 3.605718 14 H 4.431275 3.830565 3.767501 4.517321 3.361798 11 12 13 14 11 H 0.000000 12 N 4.664339 0.000000 13 H 4.203090 1.020186 0.000000 14 H 4.778151 1.016522 1.662378 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5924222 1.4067573 1.2601347 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.4160812125 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 318.4112944241 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.350794 0.304535 -0.516635 2 N 2 1.830 1.100 2.990801 -0.259089 0.428058 3 O 3 1.750 1.100 0.383550 -0.386076 0.061691 4 S 4 2.018 1.100 -0.960868 0.057782 -0.427429 5 C 5 1.925 1.100 -1.935448 -1.263277 0.301794 6 H 6 1.443 1.100 -1.669164 -2.166212 -0.251491 7 H 7 1.443 1.100 -1.595381 -1.360771 1.336323 8 H 8 1.443 1.100 -3.009724 -1.082995 0.248607 9 H 9 1.443 1.100 2.247568 -0.209700 -1.473213 10 H 10 1.443 1.100 1.959944 1.326649 -0.493468 11 H 11 1.443 1.100 3.005166 0.361716 1.240908 12 N 12 1.830 1.100 -1.492186 1.359286 0.509649 13 H 13 1.443 1.100 -1.081723 1.322194 1.442882 14 H 14 1.443 1.100 -1.229981 2.232255 0.059658 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00609 SCF Done: E(RwB97XD) = -663.740022974 A.U. after 10 cycles Convg = 0.5622D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015292319 0.003501913 -0.002142985 2 7 0.011768088 0.002077813 -0.000220083 3 8 -0.003421753 -0.003773853 -0.001954672 4 16 -0.008154048 -0.004408360 0.004106682 5 6 -0.009731140 0.002155641 0.000165687 6 1 -0.000822133 0.000043977 0.000239279 7 1 -0.001362008 0.000169507 0.000180069 8 1 -0.000729512 0.000456791 -0.000508704 9 1 0.001344581 0.000276026 -0.000177104 10 1 0.001000063 0.000172175 -0.000058169 11 1 0.000646131 0.000049666 0.000059590 12 7 -0.005156897 -0.000203948 -0.000376866 13 1 -0.001286380 -0.000344106 0.000294500 14 1 0.000612688 -0.000173241 0.000392775 ------------------------------------------------------------------- Cartesian Forces: Max 0.015292319 RMS 0.003969262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 5.75663 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.362841 0.307276 -0.518292 2 7 0 2.998824 -0.257666 0.427905 3 8 0 0.381551 -0.388297 0.060499 4 16 0 -0.963286 0.056466 -0.426227 5 6 0 -1.943158 -1.261526 0.301935 6 1 0 -1.677008 -2.165814 -0.249197 7 1 0 -1.608208 -1.359124 1.338159 8 1 0 -3.016730 -1.078519 0.243822 9 1 0 2.260259 -0.207090 -1.474867 10 1 0 1.969310 1.328274 -0.493984 11 1 0 3.011277 0.362210 1.241513 12 7 0 -1.495715 1.359066 0.509394 13 1 0 -1.093626 1.318871 1.446170 14 1 0 -1.224207 2.231139 0.063088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.272369 0.000000 3 O 2.178148 2.646162 0.000000 4 S 3.336840 4.065285 1.497766 0.000000 5 C 4.655700 5.044482 2.495013 1.796516 0.000000 6 H 4.744361 5.095380 2.737360 2.340783 1.091934 7 H 4.689619 4.823538 2.556181 2.352206 1.093379 8 H 5.607230 6.074091 3.472510 2.440038 1.090607 9 H 1.090931 2.041709 2.433049 3.400052 4.683757 10 H 1.094483 2.103565 2.403133 3.197219 4.758987 11 H 1.876273 1.022918 2.978844 4.321110 5.297712 12 N 4.129267 4.777169 2.603634 1.689862 2.666598 13 H 4.102390 4.502276 2.647764 2.261974 2.947783 14 H 4.111710 4.915408 3.072444 2.244262 3.573884 6 7 8 9 10 6 H 0.000000 7 H 1.781904 0.000000 8 H 1.794473 1.805615 0.000000 9 H 4.565188 4.919892 5.617819 0.000000 10 H 5.056106 4.835027 5.585481 1.845027 0.000000 11 H 5.531106 4.930717 6.277575 2.875213 2.242973 12 N 3.610139 2.843951 2.885452 4.527414 3.607508 13 H 3.918881 2.729123 3.300218 4.702081 3.625723 14 H 4.431224 3.829262 3.768241 4.522363 3.365122 11 12 13 14 11 H 0.000000 12 N 4.673616 0.000000 13 H 4.219871 1.020216 0.000000 14 H 4.777123 1.016572 1.661987 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5965798 1.3980310 1.2532863 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.0092738854 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 318.0044911324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.362841 0.307276 -0.518292 2 N 2 1.830 1.100 2.998824 -0.257666 0.427905 3 O 3 1.750 1.100 0.381551 -0.388297 0.060499 4 S 4 2.018 1.100 -0.963286 0.056466 -0.426227 5 C 5 1.925 1.100 -1.943158 -1.261526 0.301935 6 H 6 1.443 1.100 -1.677008 -2.165814 -0.249197 7 H 7 1.443 1.100 -1.608208 -1.359124 1.338159 8 H 8 1.443 1.100 -3.016730 -1.078519 0.243822 9 H 9 1.443 1.100 2.260259 -0.207090 -1.474867 10 H 10 1.443 1.100 1.969310 1.328274 -0.493984 11 H 11 1.443 1.100 3.011277 0.362210 1.241513 12 N 12 1.830 1.100 -1.495715 1.359066 0.509394 13 H 13 1.443 1.100 -1.093626 1.318871 1.446170 14 H 14 1.443 1.100 -1.224207 2.231139 0.063088 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00608 SCF Done: E(RwB97XD) = -663.741004373 A.U. after 10 cycles Convg = 0.5608D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014565483 0.003294209 -0.001958619 2 7 0.011510377 0.002047005 -0.000211649 3 8 -0.003144668 -0.003570519 -0.001995431 4 16 -0.007873699 -0.004299590 0.003849708 5 6 -0.009441891 0.002190305 0.000206225 6 1 -0.000816889 0.000043478 0.000241443 7 1 -0.001322866 0.000178833 0.000175834 8 1 -0.000699224 0.000471195 -0.000488858 9 1 0.001310801 0.000272421 -0.000171517 10 1 0.000959928 0.000163737 -0.000055361 11 1 0.000627997 0.000048599 0.000058322 12 7 -0.004994885 -0.000327316 -0.000319714 13 1 -0.001245751 -0.000338174 0.000275839 14 1 0.000565288 -0.000174182 0.000393777 ------------------------------------------------------------------- Cartesian Forces: Max 0.014565483 RMS 0.003822068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 5.89053 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.374725 0.309940 -0.519850 2 7 0 3.006980 -0.256208 0.427749 3 8 0 0.379659 -0.390469 0.059229 4 16 0 -0.965709 0.055133 -0.425057 5 6 0 -1.950925 -1.259679 0.302114 6 1 0 -1.685099 -2.165411 -0.246794 7 1 0 -1.621150 -1.357323 1.340029 8 1 0 -3.023721 -1.073727 0.239043 9 1 0 2.273090 -0.204425 -1.476526 10 1 0 1.978615 1.329858 -0.494483 11 1 0 3.017452 0.362716 1.242129 12 7 0 -1.499264 1.358751 0.509167 13 1 0 -1.105599 1.315474 1.449408 14 1 0 -1.218671 2.229947 0.066675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.272091 0.000000 3 O 2.192303 2.656436 0.000000 4 S 3.351479 4.075104 1.497701 0.000000 5 C 4.674460 5.059996 2.499228 1.796707 0.000000 6 H 4.762782 5.110349 2.739944 2.340964 1.091932 7 H 4.712317 4.843996 2.564857 2.353755 1.093414 8 H 5.624382 6.088785 3.475942 2.439419 1.090618 9 H 1.090931 2.041456 2.445044 3.415081 4.703129 10 H 1.094431 2.103248 2.413044 3.209172 4.773002 11 H 1.876287 1.022932 2.987389 4.328936 5.310420 12 N 4.143268 4.787583 2.606255 1.690229 2.665153 13 H 4.123315 4.519654 2.654963 2.263106 2.943174 14 H 4.116180 4.916042 3.069413 2.244016 3.573390 6 7 8 9 10 6 H 0.000000 7 H 1.781882 0.000000 8 H 1.794358 1.805493 0.000000 9 H 4.585299 4.942395 5.635164 0.000000 10 H 5.069621 4.852286 5.598093 1.845305 0.000000 11 H 5.542770 4.948206 6.290097 2.875206 2.242848 12 N 3.609117 2.842929 2.883381 4.540611 3.619916 13 H 3.915288 2.724261 3.294307 4.720882 3.645722 14 H 4.431139 3.827784 3.768578 4.527697 3.368634 11 12 13 14 11 H 0.000000 12 N 4.682952 0.000000 13 H 4.236775 1.020244 0.000000 14 H 4.776294 1.016620 1.661625 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6013063 1.3893389 1.2464821 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.6050029899 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 317.6002243116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.374725 0.309940 -0.519850 2 N 2 1.830 1.100 3.006980 -0.256208 0.427749 3 O 3 1.750 1.100 0.379659 -0.390469 0.059229 4 S 4 2.018 1.100 -0.965709 0.055133 -0.425057 5 C 5 1.925 1.100 -1.950925 -1.259679 0.302114 6 H 6 1.443 1.100 -1.685099 -2.165411 -0.246794 7 H 7 1.443 1.100 -1.621150 -1.357323 1.340029 8 H 8 1.443 1.100 -3.023721 -1.073727 0.239043 9 H 9 1.443 1.100 2.273090 -0.204425 -1.476526 10 H 10 1.443 1.100 1.978615 1.329858 -0.494483 11 H 11 1.443 1.100 3.017452 0.362716 1.242129 12 N 12 1.830 1.100 -1.499264 1.358751 0.509167 13 H 13 1.443 1.100 -1.105599 1.315474 1.449408 14 H 14 1.443 1.100 -1.218671 2.229947 0.066675 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00608 SCF Done: E(RwB97XD) = -663.741949818 A.U. after 10 cycles Convg = 0.5808D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013892421 0.003098403 -0.001784820 2 7 0.011236152 0.002012977 -0.000207516 3 8 -0.002936137 -0.003371451 -0.002027798 4 16 -0.007572151 -0.004189056 0.003599550 5 6 -0.009139590 0.002217413 0.000244893 6 1 -0.000809441 0.000042762 0.000242970 7 1 -0.001282533 0.000187716 0.000171058 8 1 -0.000669125 0.000482423 -0.000468860 9 1 0.001270597 0.000265334 -0.000164590 10 1 0.000914925 0.000153857 -0.000049251 11 1 0.000609162 0.000048012 0.000056944 12 7 -0.004828987 -0.000441530 -0.000264081 13 1 -0.001205317 -0.000332574 0.000257476 14 1 0.000520023 -0.000174286 0.000394027 ------------------------------------------------------------------- Cartesian Forces: Max 0.013892421 RMS 0.003679186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 6.02443 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.386504 0.312547 -0.521331 2 7 0 3.015232 -0.254725 0.427594 3 8 0 0.377810 -0.392601 0.057900 4 16 0 -0.968127 0.053788 -0.423925 5 6 0 -1.958717 -1.257743 0.302333 6 1 0 -1.693398 -2.165002 -0.244289 7 1 0 -1.634144 -1.355364 1.341921 8 1 0 -3.030675 -1.068664 0.234299 9 1 0 2.285998 -0.201731 -1.478178 10 1 0 1.987829 1.331392 -0.494939 11 1 0 3.023659 0.363229 1.242753 12 7 0 -1.502821 1.358346 0.508971 13 1 0 -1.117594 1.312010 1.452583 14 1 0 -1.213392 2.228691 0.070409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.271832 0.000000 3 O 2.206262 2.666773 0.000000 4 S 3.366006 4.085024 1.497654 0.000000 5 C 4.693099 5.075619 2.503513 1.796895 0.000000 6 H 4.781276 5.125601 2.742741 2.341221 1.091928 7 H 4.734897 4.864576 2.573632 2.355313 1.093445 8 H 5.641325 6.103511 3.479360 2.438700 1.090629 9 H 1.090935 2.041215 2.457061 3.430170 4.722603 10 H 1.094387 2.102948 2.422797 3.221024 4.786908 11 H 1.876307 1.022947 2.995942 4.336811 5.323158 12 N 4.157171 4.798065 2.608842 1.690582 2.663543 13 H 4.144148 4.537126 2.662156 2.264232 2.938400 14 H 4.120802 4.916929 3.066473 2.243819 3.572747 6 7 8 9 10 6 H 0.000000 7 H 1.781877 0.000000 8 H 1.794244 1.805359 0.000000 9 H 4.605704 4.965012 5.652535 0.000000 10 H 5.083211 4.869436 5.610475 1.845570 0.000000 11 H 5.554626 4.965735 6.302559 2.875202 2.242734 12 N 3.608005 2.841703 2.880999 4.553872 3.632245 13 H 3.911590 2.719183 3.288115 4.739747 3.665633 14 H 4.431024 3.826124 3.768544 4.533299 3.372325 11 12 13 14 11 H 0.000000 12 N 4.692304 0.000000 13 H 4.253727 1.020269 0.000000 14 H 4.775662 1.016664 1.661290 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6065259 1.3806954 1.2397316 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.2049502171 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 317.2001756448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.386504 0.312547 -0.521331 2 N 2 1.830 1.100 3.015232 -0.254725 0.427594 3 O 3 1.750 1.100 0.377810 -0.392601 0.057900 4 S 4 2.018 1.100 -0.968127 0.053788 -0.423925 5 C 5 1.925 1.100 -1.958717 -1.257743 0.302333 6 H 6 1.443 1.100 -1.693398 -2.165002 -0.244289 7 H 7 1.443 1.100 -1.634144 -1.355364 1.341921 8 H 8 1.443 1.100 -3.030675 -1.068664 0.234299 9 H 9 1.443 1.100 2.285998 -0.201731 -1.478178 10 H 10 1.443 1.100 1.987829 1.331392 -0.494939 11 H 11 1.443 1.100 3.023659 0.363229 1.242753 12 N 12 1.830 1.100 -1.502821 1.358346 0.508971 13 H 13 1.443 1.100 -1.117594 1.312010 1.452583 14 H 14 1.443 1.100 -1.213392 2.228691 0.070409 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00608 SCF Done: E(RwB97XD) = -663.742861228 A.U. after 10 cycles Convg = 0.6081D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013299811 0.002935141 -0.001640485 2 7 0.010954970 0.001973496 -0.000199815 3 8 -0.002800098 -0.003197355 -0.002032081 4 16 -0.007277832 -0.004075053 0.003354421 5 6 -0.008840633 0.002235780 0.000277951 6 1 -0.000799737 0.000041893 0.000243989 7 1 -0.001240567 0.000196295 0.000166358 8 1 -0.000639609 0.000489573 -0.000448298 9 1 0.001229013 0.000257617 -0.000156619 10 1 0.000872161 0.000142373 -0.000042606 11 1 0.000590517 0.000046915 0.000055595 12 7 -0.004661784 -0.000545610 -0.000211462 13 1 -0.001163963 -0.000327985 0.000239936 14 1 0.000477752 -0.000173080 0.000393116 ------------------------------------------------------------------- Cartesian Forces: Max 0.013299811 RMS 0.003546592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 6.15833 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.398213 0.315118 -0.522751 2 7 0 3.023559 -0.253222 0.427441 3 8 0 0.375964 -0.394706 0.056537 4 16 0 -0.970538 0.052434 -0.422836 5 6 0 -1.966521 -1.255726 0.302585 6 1 0 -1.701878 -2.164589 -0.241687 7 1 0 -1.647147 -1.353245 1.343825 8 1 0 -3.037580 -1.063367 0.229609 9 1 0 2.298936 -0.199020 -1.479809 10 1 0 1.996945 1.332875 -0.495345 11 1 0 3.029890 0.363747 1.243385 12 7 0 -1.506376 1.357854 0.508807 13 1 0 -1.129569 1.308472 1.455681 14 1 0 -1.208367 2.227376 0.074281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.271587 0.000000 3 O 2.220116 2.677190 0.000000 4 S 3.380454 4.095022 1.497598 0.000000 5 C 4.711649 5.091317 2.507815 1.797081 0.000000 6 H 4.799864 5.141090 2.745697 2.341551 1.091925 7 H 4.757361 4.885213 2.582419 2.356867 1.093476 8 H 5.658101 6.118241 3.482721 2.437900 1.090639 9 H 1.090942 2.040985 2.469103 3.445269 4.742117 10 H 1.094347 2.102659 2.432424 3.232760 4.800689 11 H 1.876331 1.022964 3.004527 4.344724 5.335909 12 N 4.170998 4.808585 2.611363 1.690918 2.661778 13 H 4.164876 4.554629 2.669279 2.265337 2.933468 14 H 4.125603 4.918058 3.063615 2.243672 3.571964 6 7 8 9 10 6 H 0.000000 7 H 1.781888 0.000000 8 H 1.794133 1.805217 0.000000 9 H 4.626328 4.987656 5.669885 0.000000 10 H 5.096850 4.886429 5.622630 1.845825 0.000000 11 H 5.566646 4.983254 6.314949 2.875202 2.242625 12 N 3.606809 2.840269 2.878341 4.567148 3.644475 13 H 3.907781 2.713879 3.281673 4.758601 3.685402 14 H 4.430886 3.824280 3.768174 4.539137 3.376186 11 12 13 14 11 H 0.000000 12 N 4.701655 0.000000 13 H 4.270676 1.020290 0.000000 14 H 4.775222 1.016706 1.660982 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6121796 1.3721088 1.2330393 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.8099300023 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 316.8051595629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.398213 0.315118 -0.522751 2 N 2 1.830 1.100 3.023559 -0.253222 0.427441 3 O 3 1.750 1.100 0.375964 -0.394706 0.056537 4 S 4 2.018 1.100 -0.970538 0.052434 -0.422836 5 C 5 1.925 1.100 -1.966521 -1.255726 0.302585 6 H 6 1.443 1.100 -1.701878 -2.164589 -0.241687 7 H 7 1.443 1.100 -1.647147 -1.353245 1.343825 8 H 8 1.443 1.100 -3.037580 -1.063367 0.229609 9 H 9 1.443 1.100 2.298936 -0.199020 -1.479809 10 H 10 1.443 1.100 1.996945 1.332875 -0.495345 11 H 11 1.443 1.100 3.029890 0.363747 1.243385 12 N 12 1.830 1.100 -1.506376 1.357854 0.508807 13 H 13 1.443 1.100 -1.129569 1.308472 1.455681 14 H 14 1.443 1.100 -1.208367 2.227376 0.074281 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00607 SCF Done: E(RwB97XD) = -663.743740501 A.U. after 10 cycles Convg = 0.6336D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012731901 0.002784685 -0.001509155 2 7 0.010674211 0.001928507 -0.000187892 3 8 -0.002663106 -0.003041414 -0.002016230 4 16 -0.007017907 -0.003953976 0.003107816 5 6 -0.008543133 0.002246168 0.000306010 6 1 -0.000788025 0.000042193 0.000244648 7 1 -0.001197980 0.000204476 0.000161273 8 1 -0.000612263 0.000493092 -0.000427610 9 1 0.001190767 0.000250899 -0.000149869 10 1 0.000833796 0.000131852 -0.000037389 11 1 0.000572767 0.000045215 0.000054024 12 7 -0.004496980 -0.000638052 -0.000161810 13 1 -0.001122593 -0.000322742 0.000224689 14 1 0.000438546 -0.000170903 0.000391494 ------------------------------------------------------------------- Cartesian Forces: Max 0.012731901 RMS 0.003418731 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 6.29223 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.409835 0.317645 -0.524102 2 7 0 3.031971 -0.251700 0.427292 3 8 0 0.374144 -0.396781 0.055134 4 16 0 -0.972948 0.051072 -0.421791 5 6 0 -1.974338 -1.253628 0.302873 6 1 0 -1.710528 -2.164166 -0.238990 7 1 0 -1.660161 -1.350961 1.345740 8 1 0 -3.044441 -1.057847 0.224972 9 1 0 2.311930 -0.196285 -1.481425 10 1 0 2.005976 1.334307 -0.495708 11 1 0 3.036158 0.364266 1.244027 12 7 0 -1.509931 1.357276 0.508675 13 1 0 -1.141543 1.304861 1.458717 14 1 0 -1.203582 2.226008 0.078293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.271360 0.000000 3 O 2.233822 2.687674 0.000000 4 S 3.394813 4.105117 1.497560 0.000000 5 C 4.730091 5.107099 2.512155 1.797264 0.000000 6 H 4.818513 5.156816 2.748821 2.341948 1.091920 7 H 4.779689 4.905917 2.591238 2.358415 1.093505 8 H 5.674699 6.132991 3.486054 2.437023 1.090651 9 H 1.090952 2.040767 2.481175 3.460410 4.761700 10 H 1.094308 2.102382 2.441919 3.244402 4.814357 11 H 1.876362 1.022980 3.013135 4.352697 5.348684 12 N 4.184737 4.819159 2.613838 1.691238 2.659858 13 H 4.185505 4.572192 2.676366 2.266433 2.928376 14 H 4.130558 4.919425 3.060846 2.243573 3.571045 6 7 8 9 10 6 H 0.000000 7 H 1.781911 0.000000 8 H 1.794024 1.805068 0.000000 9 H 4.647190 5.010354 5.687248 0.000000 10 H 5.110540 4.903280 5.634579 1.846065 0.000000 11 H 5.578830 5.000776 6.327287 2.875207 2.242528 12 N 3.605523 2.838625 2.875418 4.580466 3.656626 13 H 3.903857 2.708343 3.274986 4.777484 3.705067 14 H 4.430721 3.822249 3.767489 4.545223 3.380218 11 12 13 14 11 H 0.000000 12 N 4.711023 0.000000 13 H 4.287657 1.020311 0.000000 14 H 4.774979 1.016746 1.660701 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6182617 1.3635749 1.2264013 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.4189075827 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 316.4141413286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.409835 0.317645 -0.524102 2 N 2 1.830 1.100 3.031971 -0.251700 0.427292 3 O 3 1.750 1.100 0.374144 -0.396781 0.055134 4 S 4 2.018 1.100 -0.972948 0.051072 -0.421791 5 C 5 1.925 1.100 -1.974338 -1.253628 0.302873 6 H 6 1.443 1.100 -1.710528 -2.164166 -0.238990 7 H 7 1.443 1.100 -1.660161 -1.350961 1.345740 8 H 8 1.443 1.100 -3.044441 -1.057847 0.224972 9 H 9 1.443 1.100 2.311930 -0.196285 -1.481425 10 H 10 1.443 1.100 2.005976 1.334307 -0.495708 11 H 11 1.443 1.100 3.036158 0.364266 1.244027 12 N 12 1.830 1.100 -1.509931 1.357276 0.508675 13 H 13 1.443 1.100 -1.141543 1.304861 1.458717 14 H 14 1.443 1.100 -1.203582 2.226008 0.078293 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00607 SCF Done: E(RwB97XD) = -663.744587741 A.U. after 10 cycles Convg = 0.6632D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012140051 0.002626435 -0.001375649 2 7 0.010395577 0.001881663 -0.000175447 3 8 -0.002500797 -0.002882172 -0.001997964 4 16 -0.006767158 -0.003826405 0.002866467 5 6 -0.008247553 0.002247830 0.000329993 6 1 -0.000774366 0.000041879 0.000244441 7 1 -0.001154482 0.000211960 0.000155740 8 1 -0.000584369 0.000493908 -0.000407232 9 1 0.001152251 0.000244897 -0.000142363 10 1 0.000796376 0.000123334 -0.000032788 11 1 0.000554655 0.000042890 0.000052010 12 7 -0.004331047 -0.000718608 -0.000114429 13 1 -0.001080862 -0.000318306 0.000207830 14 1 0.000401724 -0.000169304 0.000389390 ------------------------------------------------------------------- Cartesian Forces: Max 0.012140051 RMS 0.003288967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 6.42613 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.421334 0.320114 -0.525370 2 7 0 3.040490 -0.250155 0.427143 3 8 0 0.372376 -0.398818 0.053685 4 16 0 -0.975363 0.049703 -0.420790 5 6 0 -1.982181 -1.251446 0.303194 6 1 0 -1.719364 -2.163734 -0.236191 7 1 0 -1.673203 -1.348506 1.347669 8 1 0 -3.051268 -1.052098 0.220377 9 1 0 2.324983 -0.193519 -1.483024 10 1 0 2.014923 1.335691 -0.496027 11 1 0 3.042477 0.364787 1.244676 12 7 0 -1.513490 1.356613 0.508575 13 1 0 -1.153516 1.301158 1.461683 14 1 0 -1.199017 2.224583 0.082450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.271157 0.000000 3 O 2.247309 2.698222 0.000000 4 S 3.409048 4.115334 1.497564 0.000000 5 C 4.748396 5.123004 2.516579 1.797449 0.000000 6 H 4.837200 5.172813 2.752150 2.342416 1.091915 7 H 4.801854 4.926727 2.600134 2.359961 1.093534 8 H 5.691087 6.147794 3.489398 2.436071 1.090663 9 H 1.090964 2.040563 2.493250 3.475598 4.781364 10 H 1.094271 2.102127 2.451258 3.255954 4.827926 11 H 1.876401 1.022995 3.021753 4.360744 5.361510 12 N 4.198359 4.829810 2.616287 1.691542 2.657785 13 H 4.205994 4.589829 2.683417 2.267506 2.923109 14 H 4.135625 4.921033 3.058160 2.243519 3.569993 6 7 8 9 10 6 H 0.000000 7 H 1.781948 0.000000 8 H 1.793922 1.804912 0.000000 9 H 4.668306 5.033121 5.704630 0.000000 10 H 5.124294 4.920000 5.646331 1.846289 0.000000 11 H 5.591199 5.018328 6.339596 2.875214 2.242447 12 N 3.604150 2.836768 2.872229 4.593828 3.668701 13 H 3.899799 2.702553 3.268044 4.796386 3.724624 14 H 4.430533 3.820026 3.766496 4.551539 3.384402 11 12 13 14 11 H 0.000000 12 N 4.720424 0.000000 13 H 4.304676 1.020329 0.000000 14 H 4.774923 1.016784 1.660443 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6248115 1.3550893 1.2198135 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.0311486886 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 316.0263866875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.421334 0.320114 -0.525370 2 N 2 1.830 1.100 3.040490 -0.250155 0.427143 3 O 3 1.750 1.100 0.372376 -0.398818 0.053685 4 S 4 2.018 1.100 -0.975363 0.049703 -0.420790 5 C 5 1.925 1.100 -1.982181 -1.251446 0.303194 6 H 6 1.443 1.100 -1.719364 -2.163734 -0.236191 7 H 7 1.443 1.100 -1.673203 -1.348506 1.347669 8 H 8 1.443 1.100 -3.051268 -1.052098 0.220377 9 H 9 1.443 1.100 2.324983 -0.193519 -1.483024 10 H 10 1.443 1.100 2.014923 1.335691 -0.496027 11 H 11 1.443 1.100 3.042477 0.364787 1.244676 12 N 12 1.830 1.100 -1.513490 1.356613 0.508575 13 H 13 1.443 1.100 -1.153516 1.301158 1.461683 14 H 14 1.443 1.100 -1.199017 2.224583 0.082450 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00606 SCF Done: E(RwB97XD) = -663.745402469 A.U. after 10 cycles Convg = 0.7001D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011555843 0.002468316 -0.001243550 2 7 0.010108348 0.001833442 -0.000166831 3 8 -0.002352951 -0.002720827 -0.001977573 4 16 -0.006510070 -0.003696060 0.002633694 5 6 -0.007943085 0.002241489 0.000351009 6 1 -0.000759121 0.000041810 0.000243552 7 1 -0.001111100 0.000218202 0.000149944 8 1 -0.000556363 0.000492707 -0.000387491 9 1 0.001110025 0.000237197 -0.000134156 10 1 0.000755741 0.000113719 -0.000026707 11 1 0.000537634 0.000040958 0.000050295 12 7 -0.004163336 -0.000790747 -0.000071175 13 1 -0.001038680 -0.000313060 0.000192807 14 1 0.000367115 -0.000167147 0.000386180 ------------------------------------------------------------------- Cartesian Forces: Max 0.011555843 RMS 0.003159006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 6.56002 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.432724 0.322526 -0.526559 2 7 0 3.049112 -0.248589 0.426994 3 8 0 0.370645 -0.400819 0.052194 4 16 0 -0.977781 0.048327 -0.419834 5 6 0 -1.990039 -1.249184 0.303547 6 1 0 -1.728367 -2.163291 -0.233294 7 1 0 -1.686261 -1.345882 1.349608 8 1 0 -3.058051 -1.046136 0.215826 9 1 0 2.338064 -0.190738 -1.484594 10 1 0 2.023755 1.337013 -0.496285 11 1 0 3.048856 0.365309 1.245333 12 7 0 -1.517052 1.355865 0.508507 13 1 0 -1.165483 1.297367 1.464585 14 1 0 -1.194673 2.223107 0.086747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270972 0.000000 3 O 2.260609 2.708844 0.000000 4 S 3.423174 4.125669 1.497597 0.000000 5 C 4.766569 5.139015 2.521057 1.797632 0.000000 6 H 4.855921 5.189062 2.755660 2.342953 1.091908 7 H 4.823860 4.947628 2.609079 2.361501 1.093560 8 H 5.707274 6.162638 3.492730 2.435043 1.090675 9 H 1.090978 2.040370 2.505312 3.490801 4.801066 10 H 1.094238 2.101889 2.460419 3.267380 4.841352 11 H 1.876446 1.023010 3.030404 4.368875 5.374384 12 N 4.211873 4.840534 2.618694 1.691829 2.655561 13 H 4.226353 4.607536 2.690422 2.268561 2.917674 14 H 4.140816 4.922881 3.055553 2.243509 3.568811 6 7 8 9 10 6 H 0.000000 7 H 1.781996 0.000000 8 H 1.793824 1.804748 0.000000 9 H 4.689624 5.055913 5.721991 0.000000 10 H 5.138065 4.936544 5.657849 1.846502 0.000000 11 H 5.603750 5.035909 6.351879 2.875225 2.242381 12 N 3.602691 2.834699 2.868789 4.607206 3.680662 13 H 3.895611 2.696515 3.260861 4.815283 3.744038 14 H 4.430321 3.817611 3.765208 4.558068 3.388712 11 12 13 14 11 H 0.000000 12 N 4.729865 0.000000 13 H 4.321742 1.020347 0.000000 14 H 4.775068 1.016818 1.660206 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6318139 1.3466559 1.2132778 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.6471906023 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 315.6424329291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.432724 0.322526 -0.526559 2 N 2 1.830 1.100 3.049112 -0.248589 0.426994 3 O 3 1.750 1.100 0.370645 -0.400819 0.052194 4 S 4 2.018 1.100 -0.977781 0.048327 -0.419834 5 C 5 1.925 1.100 -1.990039 -1.249184 0.303547 6 H 6 1.443 1.100 -1.728367 -2.163291 -0.233294 7 H 7 1.443 1.100 -1.686261 -1.345882 1.349608 8 H 8 1.443 1.100 -3.058051 -1.046136 0.215826 9 H 9 1.443 1.100 2.338064 -0.190738 -1.484594 10 H 10 1.443 1.100 2.023755 1.337013 -0.496285 11 H 11 1.443 1.100 3.048856 0.365309 1.245333 12 N 12 1.830 1.100 -1.517052 1.355865 0.508507 13 H 13 1.443 1.100 -1.165483 1.297367 1.464585 14 H 14 1.443 1.100 -1.194673 2.223107 0.086747 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00606 SCF Done: E(RwB97XD) = -663.746185254 A.U. after 10 cycles Convg = 0.7308D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011019594 0.002328214 -0.001128351 2 7 0.009822430 0.001783075 -0.000159235 3 8 -0.002256980 -0.002574945 -0.001941147 4 16 -0.006254026 -0.003564932 0.002409760 5 6 -0.007639054 0.002225492 0.000367943 6 1 -0.000741947 0.000041925 0.000241971 7 1 -0.001066520 0.000223701 0.000144033 8 1 -0.000528738 0.000488826 -0.000368104 9 1 0.001066538 0.000228031 -0.000125976 10 1 0.000715793 0.000103375 -0.000020273 11 1 0.000521134 0.000039357 0.000048807 12 7 -0.003996761 -0.000850193 -0.000028260 13 1 -0.000996589 -0.000307487 0.000177412 14 1 0.000335126 -0.000164438 0.000381421 ------------------------------------------------------------------- Cartesian Forces: Max 0.011019594 RMS 0.003035322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 6.69392 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.444038 0.324898 -0.527685 2 7 0 3.057823 -0.247006 0.426847 3 8 0 0.368903 -0.402796 0.050683 4 16 0 -0.980200 0.046949 -0.418928 5 6 0 -1.997894 -1.246853 0.303930 6 1 0 -1.737502 -2.162838 -0.230312 7 1 0 -1.699281 -1.343089 1.351545 8 1 0 -3.064777 -1.040006 0.211338 9 1 0 2.351143 -0.187956 -1.486130 10 1 0 2.032467 1.338271 -0.496480 11 1 0 3.055288 0.365831 1.245995 12 7 0 -1.520606 1.355042 0.508473 13 1 0 -1.177400 1.293499 1.467408 14 1 0 -1.190545 2.221585 0.091166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270802 0.000000 3 O 2.273816 2.719570 0.000000 4 S 3.437222 4.136107 1.497627 0.000000 5 C 4.784637 5.155102 2.525528 1.797817 0.000000 6 H 4.874683 5.205517 2.759283 2.343552 1.091901 7 H 4.845698 4.968552 2.617972 2.363019 1.093585 8 H 5.723300 6.177502 3.495998 2.433960 1.090687 9 H 1.090993 2.040187 2.517385 3.505987 4.820757 10 H 1.094208 2.101665 2.469443 3.278672 4.854619 11 H 1.876498 1.023025 3.039115 4.377079 5.387289 12 N 4.225308 4.851313 2.621032 1.692105 2.653205 13 H 4.246575 4.625261 2.697328 2.269590 2.912092 14 H 4.146154 4.924963 3.053014 2.243542 3.567511 6 7 8 9 10 6 H 0.000000 7 H 1.782055 0.000000 8 H 1.793729 1.804580 0.000000 9 H 4.711077 5.078648 5.739300 0.000000 10 H 5.151822 4.952861 5.669136 1.846708 0.000000 11 H 5.616447 5.053462 6.364125 2.875241 2.242326 12 N 3.601156 2.832421 2.865137 4.620576 3.692497 13 H 3.891302 2.690238 3.253483 4.834119 3.763257 14 H 4.430087 3.815005 3.763663 4.564789 3.393136 11 12 13 14 11 H 0.000000 12 N 4.739334 0.000000 13 H 4.338806 1.020360 0.000000 14 H 4.775411 1.016848 1.659987 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6391796 1.3382797 1.2067951 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.2675659410 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 315.2628126686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.444038 0.324898 -0.527685 2 N 2 1.830 1.100 3.057823 -0.247006 0.426847 3 O 3 1.750 1.100 0.368903 -0.402796 0.050683 4 S 4 2.018 1.100 -0.980200 0.046949 -0.418928 5 C 5 1.925 1.100 -1.997894 -1.246853 0.303930 6 H 6 1.443 1.100 -1.737502 -2.162838 -0.230312 7 H 7 1.443 1.100 -1.699281 -1.343089 1.351545 8 H 8 1.443 1.100 -3.064777 -1.040006 0.211338 9 H 9 1.443 1.100 2.351143 -0.187956 -1.486130 10 H 10 1.443 1.100 2.032467 1.338271 -0.496480 11 H 11 1.443 1.100 3.055288 0.365831 1.245995 12 N 12 1.830 1.100 -1.520606 1.355042 0.508473 13 H 13 1.443 1.100 -1.177400 1.293499 1.467408 14 H 14 1.443 1.100 -1.190545 2.221585 0.091166 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00605 SCF Done: E(RwB97XD) = -663.746938003 A.U. after 10 cycles Convg = 0.7448D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010559263 0.002213753 -0.001037549 2 7 0.009534414 0.001732710 -0.000153624 3 8 -0.002219737 -0.002458057 -0.001876145 4 16 -0.006017365 -0.003431827 0.002195561 5 6 -0.007340150 0.002202238 0.000378949 6 1 -0.000723385 0.000041763 0.000239572 7 1 -0.001022158 0.000227771 0.000138928 8 1 -0.000503125 0.000481902 -0.000348589 9 1 0.001025799 0.000218975 -0.000118928 10 1 0.000679854 0.000094269 -0.000014530 11 1 0.000504966 0.000037794 0.000047032 12 7 -0.003830479 -0.000898829 0.000009049 13 1 -0.000953352 -0.000301514 0.000164771 14 1 0.000305455 -0.000160949 0.000375504 ------------------------------------------------------------------- Cartesian Forces: Max 0.010559263 RMS 0.002921556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 6.82782 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.455324 0.327252 -0.528774 2 7 0 3.066595 -0.245411 0.426700 3 8 0 0.367105 -0.404768 0.049184 4 16 0 -0.982622 0.045573 -0.418073 5 6 0 -2.005727 -1.244463 0.304337 6 1 0 -1.746731 -2.162374 -0.227256 7 1 0 -1.712223 -1.340140 1.353472 8 1 0 -3.071436 -1.033757 0.206933 9 1 0 2.364224 -0.185173 -1.487641 10 1 0 2.041084 1.339480 -0.496623 11 1 0 3.061751 0.366350 1.246661 12 7 0 -1.524138 1.354151 0.508472 13 1 0 -1.189217 1.289568 1.470145 14 1 0 -1.186639 2.220025 0.095687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270639 0.000000 3 O 2.287039 2.730414 0.000000 4 S 3.451242 4.146622 1.497631 0.000000 5 C 4.802639 5.171221 2.529925 1.798003 0.000000 6 H 4.893508 5.222118 2.762951 2.344206 1.091893 7 H 4.867392 4.989434 2.626727 2.364507 1.093610 8 H 5.739224 6.192351 3.499154 2.432844 1.090697 9 H 1.091011 2.040013 2.529533 3.521164 4.840429 10 H 1.094182 2.101447 2.478409 3.289857 4.867748 11 H 1.876552 1.023040 3.047899 4.385338 5.400187 12 N 4.238693 4.862110 2.623269 1.692366 2.650735 13 H 4.266663 4.642939 2.704079 2.270589 2.906391 14 H 4.151679 4.927266 3.050544 2.243616 3.566106 6 7 8 9 10 6 H 0.000000 7 H 1.782123 0.000000 8 H 1.793639 1.804406 0.000000 9 H 4.732636 5.101304 5.756568 0.000000 10 H 5.165566 4.968957 5.680238 1.846917 0.000000 11 H 5.629242 5.070931 6.376309 2.875261 2.242272 12 N 3.599554 2.829949 2.861322 4.633934 3.704218 13 H 3.886888 2.683750 3.245965 4.852866 3.782263 14 H 4.429832 3.812222 3.761905 4.571710 3.397703 11 12 13 14 11 H 0.000000 12 N 4.748794 0.000000 13 H 4.355801 1.020372 0.000000 14 H 4.775947 1.016874 1.659786 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6468107 1.3299673 1.2003679 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.8927511724 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 314.8880023768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.455324 0.327252 -0.528774 2 N 2 1.830 1.100 3.066595 -0.245411 0.426700 3 O 3 1.750 1.100 0.367105 -0.404768 0.049184 4 S 4 2.018 1.100 -0.982622 0.045573 -0.418073 5 C 5 1.925 1.100 -2.005727 -1.244463 0.304337 6 H 6 1.443 1.100 -1.746731 -2.162374 -0.227256 7 H 7 1.443 1.100 -1.712223 -1.340140 1.353472 8 H 8 1.443 1.100 -3.071436 -1.033757 0.206933 9 H 9 1.443 1.100 2.364224 -0.185173 -1.487641 10 H 10 1.443 1.100 2.041084 1.339480 -0.496623 11 H 11 1.443 1.100 3.061751 0.366350 1.246661 12 N 12 1.830 1.100 -1.524138 1.354151 0.508472 13 H 13 1.443 1.100 -1.189217 1.289568 1.470145 14 H 14 1.443 1.100 -1.186639 2.220025 0.095687 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00605 SCF Done: E(RwB97XD) = -663.747663138 A.U. after 10 cycles Convg = 0.7151D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010157192 0.002121202 -0.000970733 2 7 0.009253544 0.001679516 -0.000145655 3 8 -0.002209602 -0.002369554 -0.001785390 4 16 -0.005818254 -0.003297498 0.001990571 5 6 -0.007050253 0.002172230 0.000384684 6 1 -0.000703575 0.000041993 0.000236437 7 1 -0.000977902 0.000231473 0.000133315 8 1 -0.000480305 0.000471690 -0.000329282 9 1 0.000990201 0.000211392 -0.000112720 10 1 0.000651157 0.000087469 -0.000011226 11 1 0.000488650 0.000036074 0.000045162 12 7 -0.003669575 -0.000935455 0.000044031 13 1 -0.000909694 -0.000295306 0.000153327 14 1 0.000278415 -0.000155226 0.000367479 ------------------------------------------------------------------- Cartesian Forces: Max 0.010157192 RMS 0.002817451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 6.96172 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.466602 0.329597 -0.529837 2 7 0 3.075417 -0.243811 0.426555 3 8 0 0.365239 -0.406746 0.047716 4 16 0 -0.985054 0.044204 -0.417272 5 6 0 -2.013524 -1.242023 0.304764 6 1 0 -1.756020 -2.161896 -0.224139 7 1 0 -1.725051 -1.337038 1.355379 8 1 0 -3.078027 -1.027437 0.202625 9 1 0 2.377331 -0.182385 -1.489135 10 1 0 2.049663 1.340660 -0.496740 11 1 0 3.068233 0.366865 1.247328 12 7 0 -1.527643 1.353202 0.508504 13 1 0 -1.200898 1.285585 1.472788 14 1 0 -1.182953 2.218437 0.100291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270487 0.000000 3 O 2.300325 2.741374 0.000000 4 S 3.465262 4.157213 1.497618 0.000000 5 C 4.820589 5.187349 2.534221 1.798185 0.000000 6 H 4.912385 5.238820 2.766621 2.344902 1.091885 7 H 4.888932 5.010224 2.635287 2.365949 1.093635 8 H 5.755080 6.207180 3.502189 2.431712 1.090709 9 H 1.091031 2.039845 2.541803 3.536363 4.860095 10 H 1.094157 2.101236 2.487397 3.301003 4.880795 11 H 1.876610 1.023056 3.056750 4.393647 5.413059 12 N 4.252048 4.872918 2.625404 1.692613 2.648167 13 H 4.286603 4.660528 2.710646 2.271550 2.900594 14 H 4.157406 4.929789 3.048155 2.243730 3.564610 6 7 8 9 10 6 H 0.000000 7 H 1.782198 0.000000 8 H 1.793552 1.804228 0.000000 9 H 4.754290 5.123868 5.773828 0.000000 10 H 5.179327 4.984865 5.691238 1.847128 0.000000 11 H 5.642097 5.088274 6.388426 2.875283 2.242216 12 N 3.597893 2.827288 2.857393 4.647302 3.715884 13 H 3.882376 2.677064 3.238363 4.871514 3.801081 14 H 4.429557 3.809268 3.759983 4.578847 3.402461 11 12 13 14 11 H 0.000000 12 N 4.758235 0.000000 13 H 4.372683 1.020382 0.000000 14 H 4.776672 1.016898 1.659604 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6546202 1.3217180 1.1939929 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.5221098427 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 314.5173656248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.466602 0.329597 -0.529837 2 N 2 1.830 1.100 3.075417 -0.243811 0.426555 3 O 3 1.750 1.100 0.365239 -0.406746 0.047716 4 S 4 2.018 1.100 -0.985054 0.044204 -0.417272 5 C 5 1.925 1.100 -2.013524 -1.242023 0.304764 6 H 6 1.443 1.100 -1.756020 -2.161896 -0.224139 7 H 7 1.443 1.100 -1.725051 -1.337038 1.355379 8 H 8 1.443 1.100 -3.078027 -1.027437 0.202625 9 H 9 1.443 1.100 2.377331 -0.182385 -1.489135 10 H 10 1.443 1.100 2.049663 1.340660 -0.496740 11 H 11 1.443 1.100 3.068233 0.366865 1.247328 12 N 12 1.830 1.100 -1.527643 1.353202 0.508504 13 H 13 1.443 1.100 -1.200898 1.285585 1.472788 14 H 14 1.443 1.100 -1.182953 2.218437 0.100291 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00604 SCF Done: E(RwB97XD) = -663.748362188 A.U. after 10 cycles Convg = 0.6387D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009756227 0.002026812 -0.000908173 2 7 0.008979080 0.001626818 -0.000138475 3 8 -0.002175235 -0.002287019 -0.001688333 4 16 -0.005647030 -0.003162626 0.001797583 5 6 -0.006771624 0.002135158 0.000385477 6 1 -0.000682718 0.000042245 0.000232735 7 1 -0.000935107 0.000233889 0.000128360 8 1 -0.000458713 0.000459356 -0.000310528 9 1 0.000961118 0.000205285 -0.000108495 10 1 0.000627147 0.000082857 -0.000010030 11 1 0.000472725 0.000034131 0.000043244 12 7 -0.003513264 -0.000958321 0.000074941 13 1 -0.000865699 -0.000288699 0.000143260 14 1 0.000253092 -0.000149885 0.000358435 ------------------------------------------------------------------- Cartesian Forces: Max 0.009756227 RMS 0.002716041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 7.09562 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.477837 0.331916 -0.530865 2 7 0 3.084304 -0.242200 0.426410 3 8 0 0.363338 -0.408724 0.046271 4 16 0 -0.987504 0.042841 -0.416520 5 6 0 -2.021299 -1.239537 0.305209 6 1 0 -1.765370 -2.161404 -0.220961 7 1 0 -1.737794 -1.333791 1.357273 8 1 0 -3.084562 -1.021050 0.198400 9 1 0 2.390532 -0.179578 -1.490632 10 1 0 2.058226 1.341816 -0.496847 11 1 0 3.074740 0.367374 1.247997 12 7 0 -1.531126 1.352201 0.508569 13 1 0 -1.212439 1.281552 1.475340 14 1 0 -1.179474 2.216822 0.104964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270349 0.000000 3 O 2.313599 2.752434 0.000000 4 S 3.479257 4.167901 1.497618 0.000000 5 C 4.838462 5.203514 2.538463 1.798366 0.000000 6 H 4.931277 5.255641 2.770324 2.345637 1.091876 7 H 4.910315 5.030974 2.643715 2.367360 1.093663 8 H 5.770844 6.222018 3.505154 2.430565 1.090721 9 H 1.091055 2.039679 2.554230 3.551663 4.879837 10 H 1.094134 2.101035 2.496400 3.312138 4.893792 11 H 1.876673 1.023072 3.065644 4.402018 5.425922 12 N 4.265347 4.883754 2.627464 1.692849 2.645511 13 H 4.306369 4.678042 2.717048 2.272474 2.894711 14 H 4.163301 4.932537 3.045850 2.243879 3.563030 6 7 8 9 10 6 H 0.000000 7 H 1.782281 0.000000 8 H 1.793471 1.804045 0.000000 9 H 4.776109 5.146440 5.791162 0.000000 10 H 5.193125 5.000640 5.702173 1.847343 0.000000 11 H 5.655017 5.105525 6.400499 2.875306 2.242168 12 N 3.596178 2.824458 2.853365 4.660745 3.727521 13 H 3.877772 2.670198 3.230697 4.890122 3.819739 14 H 4.429262 3.806159 3.757912 4.586241 3.407420 11 12 13 14 11 H 0.000000 12 N 4.767666 0.000000 13 H 4.389455 1.020392 0.000000 14 H 4.777585 1.016919 1.659442 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6626125 1.3135268 1.1876646 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.1544007817 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 314.1496612763 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.477837 0.331916 -0.530865 2 N 2 1.830 1.100 3.084304 -0.242200 0.426410 3 O 3 1.750 1.100 0.363338 -0.408724 0.046271 4 S 4 2.018 1.100 -0.987504 0.042841 -0.416520 5 C 5 1.925 1.100 -2.021299 -1.239537 0.305209 6 H 6 1.443 1.100 -1.765370 -2.161404 -0.220961 7 H 7 1.443 1.100 -1.737794 -1.333791 1.357273 8 H 8 1.443 1.100 -3.084562 -1.021050 0.198400 9 H 9 1.443 1.100 2.390532 -0.179578 -1.490632 10 H 10 1.443 1.100 2.058226 1.341816 -0.496847 11 H 11 1.443 1.100 3.074740 0.367374 1.247997 12 N 12 1.830 1.100 -1.531126 1.352201 0.508569 13 H 13 1.443 1.100 -1.212439 1.281552 1.475340 14 H 14 1.443 1.100 -1.179474 2.216822 0.104964 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00604 SCF Done: E(RwB97XD) = -663.749034759 A.U. after 10 cycles Convg = 0.6224D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009307094 0.001908367 -0.000832775 2 7 0.008710026 0.001577041 -0.000133101 3 8 -0.002084330 -0.002183085 -0.001609256 4 16 -0.005478509 -0.003028323 0.001619602 5 6 -0.006500647 0.002088278 0.000385712 6 1 -0.000661119 0.000042183 0.000228319 7 1 -0.000893127 0.000235259 0.000120942 8 1 -0.000437193 0.000445672 -0.000293197 9 1 0.000929874 0.000199713 -0.000102401 10 1 0.000602299 0.000078301 -0.000009479 11 1 0.000457029 0.000031701 0.000041044 12 7 -0.003359208 -0.000970700 0.000103430 13 1 -0.000821159 -0.000280308 0.000132655 14 1 0.000228970 -0.000144099 0.000348506 ------------------------------------------------------------------- Cartesian Forces: Max 0.009307094 RMS 0.002610122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 7.22952 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.488974 0.334175 -0.531829 2 7 0 3.093298 -0.240571 0.426262 3 8 0 0.361459 -0.410674 0.044819 4 16 0 -0.989977 0.041479 -0.415813 5 6 0 -2.029080 -1.237004 0.305673 6 1 0 -1.774811 -2.160899 -0.217717 7 1 0 -1.750492 -1.330401 1.359154 8 1 0 -3.091066 -1.014579 0.194235 9 1 0 2.403803 -0.176763 -1.492110 10 1 0 2.066758 1.342933 -0.496938 11 1 0 3.081316 0.367885 1.248664 12 7 0 -1.534597 1.351149 0.508668 13 1 0 -1.223851 1.277480 1.477806 14 1 0 -1.176200 2.215180 0.109706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270227 0.000000 3 O 2.326724 2.763581 0.000000 4 S 3.493169 4.178729 1.497666 0.000000 5 C 4.856215 5.219787 2.542743 1.798554 0.000000 6 H 4.950143 5.272651 2.774141 2.346418 1.091866 7 H 4.931501 5.051764 2.652114 2.368744 1.093689 8 H 5.786463 6.236930 3.508127 2.429402 1.090737 9 H 1.091078 2.039516 2.566717 3.567041 4.899652 10 H 1.094110 2.100849 2.505332 3.323250 4.906746 11 H 1.876742 1.023088 3.074577 4.410493 5.438846 12 N 4.278550 4.894668 2.629487 1.693077 2.642774 13 H 4.325913 4.695530 2.723329 2.273365 2.888757 14 H 4.169322 4.935538 3.043635 2.244064 3.561374 6 7 8 9 10 6 H 0.000000 7 H 1.782369 0.000000 8 H 1.793400 1.803862 0.000000 9 H 4.798091 5.169019 5.808552 0.000000 10 H 5.206962 5.016293 5.713033 1.847551 0.000000 11 H 5.668067 5.122768 6.412592 2.875328 2.242136 12 N 3.594415 2.821462 2.849234 4.674251 3.739127 13 H 3.873087 2.663169 3.222977 4.908675 3.838230 14 H 4.428951 3.802904 3.755690 4.593868 3.412566 11 12 13 14 11 H 0.000000 12 N 4.777139 0.000000 13 H 4.406169 1.020402 0.000000 14 H 4.778720 1.016941 1.659292 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6708650 1.3053840 1.1813745 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.7884474920 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 313.7837128791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.488974 0.334175 -0.531829 2 N 2 1.830 1.100 3.093298 -0.240571 0.426262 3 O 3 1.750 1.100 0.361459 -0.410674 0.044819 4 S 4 2.018 1.100 -0.989977 0.041479 -0.415813 5 C 5 1.925 1.100 -2.029080 -1.237004 0.305673 6 H 6 1.443 1.100 -1.774811 -2.160899 -0.217717 7 H 7 1.443 1.100 -1.750492 -1.330401 1.359154 8 H 8 1.443 1.100 -3.091066 -1.014579 0.194235 9 H 9 1.443 1.100 2.403803 -0.176763 -1.492110 10 H 10 1.443 1.100 2.066758 1.342933 -0.496938 11 H 11 1.443 1.100 3.081316 0.367885 1.248664 12 N 12 1.830 1.100 -1.534597 1.351149 0.508668 13 H 13 1.443 1.100 -1.223851 1.277480 1.477806 14 H 14 1.443 1.100 -1.176200 2.215180 0.109706 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00603 SCF Done: E(RwB97XD) = -663.749679386 A.U. after 10 cycles Convg = 0.6270D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008823740 0.001771575 -0.000745423 2 7 0.008439296 0.001527487 -0.000127966 3 8 -0.001975945 -0.002052882 -0.001552911 4 16 -0.005291455 -0.002896070 0.001458567 5 6 -0.006224994 0.002034190 0.000383478 6 1 -0.000639377 0.000041899 0.000223104 7 1 -0.000851442 0.000234157 0.000113939 8 1 -0.000413245 0.000431400 -0.000276867 9 1 0.000892813 0.000191184 -0.000095464 10 1 0.000571982 0.000071902 -0.000007147 11 1 0.000442873 0.000030067 0.000038805 12 7 -0.003203742 -0.000974975 0.000129213 13 1 -0.000776248 -0.000270576 0.000121490 14 1 0.000205743 -0.000139357 0.000337182 ------------------------------------------------------------------- Cartesian Forces: Max 0.008823740 RMS 0.002499339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 7.36342 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.499994 0.336354 -0.532716 2 7 0 3.102420 -0.238919 0.426110 3 8 0 0.359604 -0.412580 0.043343 4 16 0 -0.992474 0.040117 -0.415147 5 6 0 -2.036869 -1.234425 0.306156 6 1 0 -1.784358 -2.160383 -0.214412 7 1 0 -1.763156 -1.326885 1.361023 8 1 0 -3.097534 -1.008014 0.190121 9 1 0 2.417101 -0.173970 -1.493549 10 1 0 2.075209 1.343981 -0.496991 11 1 0 3.087996 0.368407 1.249326 12 7 0 -1.538060 1.350048 0.508799 13 1 0 -1.235127 1.273375 1.480185 14 1 0 -1.173124 2.213507 0.114504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270119 0.000000 3 O 2.339661 2.774834 0.000000 4 S 3.506981 4.189718 1.497754 0.000000 5 C 4.873826 5.236193 2.547074 1.798749 0.000000 6 H 4.968972 5.289886 2.778098 2.347249 1.091857 7 H 4.952480 5.072629 2.660516 2.370111 1.093715 8 H 5.801908 6.251930 3.511110 2.428210 1.090750 9 H 1.091102 2.039356 2.579198 3.582455 4.919487 10 H 1.094090 2.100679 2.514114 3.334283 4.919595 11 H 1.876818 1.023102 3.083579 4.419105 5.451870 12 N 4.291644 4.905681 2.631471 1.693298 2.639958 13 H 4.345217 4.713006 2.729493 2.274223 2.882741 14 H 4.175451 4.938802 3.041489 2.244279 3.559639 6 7 8 9 10 6 H 0.000000 7 H 1.782460 0.000000 8 H 1.793331 1.803678 0.000000 9 H 4.820195 5.191565 5.825940 0.000000 10 H 5.220793 5.031778 5.723747 1.847754 0.000000 11 H 5.681298 5.140056 6.424736 2.875351 2.242121 12 N 3.592607 2.818319 2.844990 4.687785 3.750649 13 H 3.868334 2.656006 3.215207 4.927137 3.856493 14 H 4.428624 3.799516 3.753302 4.601695 3.417846 11 12 13 14 11 H 0.000000 12 N 4.786689 0.000000 13 H 4.422857 1.020410 0.000000 14 H 4.780101 1.016961 1.659150 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6794221 1.2972881 1.1751211 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.4246758125 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 313.4199462901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.499994 0.336354 -0.532716 2 N 2 1.830 1.100 3.102420 -0.238919 0.426110 3 O 3 1.750 1.100 0.359604 -0.412580 0.043343 4 S 4 2.018 1.100 -0.992474 0.040117 -0.415147 5 C 5 1.925 1.100 -2.036869 -1.234425 0.306156 6 H 6 1.443 1.100 -1.784358 -2.160383 -0.214412 7 H 7 1.443 1.100 -1.763156 -1.326885 1.361023 8 H 8 1.443 1.100 -3.097534 -1.008014 0.190121 9 H 9 1.443 1.100 2.417101 -0.173970 -1.493549 10 H 10 1.443 1.100 2.075209 1.343981 -0.496991 11 H 11 1.443 1.100 3.087996 0.368407 1.249326 12 N 12 1.830 1.100 -1.538060 1.350048 0.508799 13 H 13 1.443 1.100 -1.235127 1.273375 1.480185 14 H 14 1.443 1.100 -1.173124 2.213507 0.114504 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00603 SCF Done: E(RwB97XD) = -663.750295628 A.U. after 10 cycles Convg = 0.5857D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008373047 0.001644054 -0.000665412 2 7 0.008165245 0.001476451 -0.000122484 3 8 -0.001909925 -0.001921252 -0.001501720 4 16 -0.005088165 -0.002766893 0.001312610 5 6 -0.005944619 0.001971800 0.000379509 6 1 -0.000616792 0.000041547 0.000216795 7 1 -0.000810780 0.000230449 0.000107395 8 1 -0.000390454 0.000416532 -0.000260842 9 1 0.000849248 0.000179226 -0.000087235 10 1 0.000538848 0.000062839 -0.000003382 11 1 0.000430061 0.000029756 0.000036801 12 7 -0.003048473 -0.000971047 0.000152464 13 1 -0.000730781 -0.000258817 0.000111286 14 1 0.000183541 -0.000134644 0.000324213 ------------------------------------------------------------------- Cartesian Forces: Max 0.008373047 RMS 0.002391303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 7.49732 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.510949 0.338472 -0.533546 2 7 0 3.111651 -0.237249 0.425960 3 8 0 0.357720 -0.414452 0.041858 4 16 0 -0.994991 0.038757 -0.414522 5 6 0 -2.044647 -1.231816 0.306652 6 1 0 -1.793977 -2.159856 -0.211070 7 1 0 -1.775755 -1.323275 1.362871 8 1 0 -3.103953 -1.001398 0.186073 9 1 0 2.430337 -0.171239 -1.494924 10 1 0 2.083560 1.344949 -0.496997 11 1 0 3.094794 0.368951 1.249976 12 7 0 -1.541504 1.348909 0.508964 13 1 0 -1.246213 1.269280 1.482467 14 1 0 -1.170262 2.211809 0.119321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270019 0.000000 3 O 2.352527 2.786229 0.000000 4 S 3.520741 4.200845 1.497835 0.000000 5 C 4.891339 5.252695 2.551385 1.798951 0.000000 6 H 4.987787 5.307297 2.782122 2.348121 1.091847 7 H 4.973292 5.093524 2.668847 2.371465 1.093740 8 H 5.817236 6.266993 3.514041 2.427006 1.090762 9 H 1.091124 2.039201 2.591639 3.597811 4.939229 10 H 1.094072 2.100517 2.522773 3.345208 4.932308 11 H 1.876900 1.023115 3.092708 4.427858 5.464994 12 N 4.304670 4.916771 2.633378 1.693517 2.637087 13 H 4.364285 4.730414 2.735491 2.275053 2.876720 14 H 4.181739 4.942336 3.039404 2.244518 3.557836 6 7 8 9 10 6 H 0.000000 7 H 1.782552 0.000000 8 H 1.793261 1.803489 0.000000 9 H 4.842283 5.213961 5.843226 0.000000 10 H 5.234568 5.047062 5.734302 1.847956 0.000000 11 H 5.694699 5.157384 6.436941 2.875375 2.242115 12 N 3.590769 2.815066 2.840678 4.701270 3.762055 13 H 3.863559 2.648784 3.207462 4.945399 3.874454 14 H 4.428277 3.796032 3.750776 4.609666 3.423251 11 12 13 14 11 H 0.000000 12 N 4.796319 0.000000 13 H 4.439481 1.020414 0.000000 14 H 4.781758 1.016976 1.659005 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6881833 1.2892445 1.1689048 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.0641241645 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 313.0593999350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.510949 0.338472 -0.533546 2 N 2 1.830 1.100 3.111651 -0.237249 0.425960 3 O 3 1.750 1.100 0.357720 -0.414452 0.041858 4 S 4 2.018 1.100 -0.994991 0.038757 -0.414522 5 C 5 1.925 1.100 -2.044647 -1.231816 0.306652 6 H 6 1.443 1.100 -1.793977 -2.159856 -0.211070 7 H 7 1.443 1.100 -1.775755 -1.323275 1.362871 8 H 8 1.443 1.100 -3.103953 -1.001398 0.186073 9 H 9 1.443 1.100 2.430337 -0.171239 -1.494924 10 H 10 1.443 1.100 2.083560 1.344949 -0.496997 11 H 11 1.443 1.100 3.094794 0.368951 1.249976 12 N 12 1.830 1.100 -1.541504 1.348909 0.508964 13 H 13 1.443 1.100 -1.246213 1.269280 1.482467 14 H 14 1.443 1.100 -1.170262 2.211809 0.119321 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00602 SCF Done: E(RwB97XD) = -663.750884621 A.U. after 10 cycles Convg = 0.5586D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007974200 0.001537314 -0.000600732 2 7 0.007891928 0.001422885 -0.000115920 3 8 -0.001878103 -0.001809728 -0.001435529 4 16 -0.004902560 -0.002635540 0.001177336 5 6 -0.005666796 0.001902109 0.000372201 6 1 -0.000593293 0.000041272 0.000209296 7 1 -0.000770142 0.000224810 0.000101403 8 1 -0.000369833 0.000400702 -0.000245221 9 1 0.000804684 0.000165904 -0.000080078 10 1 0.000508727 0.000053142 -0.000000433 11 1 0.000417912 0.000030377 0.000034522 12 7 -0.002896084 -0.000960334 0.000170599 13 1 -0.000684062 -0.000246351 0.000104322 14 1 0.000163422 -0.000126562 0.000308234 ------------------------------------------------------------------- Cartesian Forces: Max 0.007974200 RMS 0.002290128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 7.63122 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.521882 0.340549 -0.534340 2 7 0 3.120972 -0.235569 0.425812 3 8 0 0.355767 -0.416307 0.040388 4 16 0 -0.997533 0.037406 -0.413936 5 6 0 -2.052395 -1.229191 0.307158 6 1 0 -1.803633 -2.159314 -0.207715 7 1 0 -1.788246 -1.319600 1.364689 8 1 0 -3.110316 -0.994771 0.182104 9 1 0 2.443467 -0.168588 -1.496230 10 1 0 2.091830 1.345843 -0.496965 11 1 0 3.101705 0.369524 1.250605 12 7 0 -1.544918 1.347744 0.509159 13 1 0 -1.257059 1.265218 1.484647 14 1 0 -1.167612 2.210099 0.124124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269926 0.000000 3 O 2.365417 2.797780 0.000000 4 S 3.534498 4.212098 1.497894 0.000000 5 C 4.908789 5.269259 2.555620 1.799161 0.000000 6 H 5.006603 5.324836 2.786151 2.349021 1.091836 7 H 4.993957 5.114395 2.677033 2.372804 1.093764 8 H 5.832498 6.282096 3.516879 2.425800 1.090774 9 H 1.091147 2.039054 2.604045 3.613070 4.958817 10 H 1.094056 2.100360 2.531370 3.356050 4.944899 11 H 1.876983 1.023129 3.101988 4.436750 5.478205 12 N 4.317661 4.927916 2.635190 1.693730 2.634186 13 H 4.383118 4.747700 2.741281 2.275851 2.870735 14 H 4.188217 4.946136 3.037385 2.244779 3.555990 6 7 8 9 10 6 H 0.000000 7 H 1.782641 0.000000 8 H 1.793193 1.803300 0.000000 9 H 4.864270 5.236132 5.860367 0.000000 10 H 5.248278 5.062148 5.744732 1.848156 0.000000 11 H 5.708245 5.174725 6.449202 2.875403 2.242108 12 N 3.588913 2.811738 2.836338 4.714665 3.773357 13 H 3.858789 2.641560 3.199801 4.963399 3.892088 14 H 4.427913 3.792489 3.748154 4.617748 3.428798 11 12 13 14 11 H 0.000000 12 N 4.806013 0.000000 13 H 4.455993 1.020416 0.000000 14 H 4.783696 1.016990 1.658862 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6970398 1.2812559 1.1627242 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 312.7068861650 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 312.7021674391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.521882 0.340549 -0.534340 2 N 2 1.830 1.100 3.120972 -0.235569 0.425812 3 O 3 1.750 1.100 0.355767 -0.416307 0.040388 4 S 4 2.018 1.100 -0.997533 0.037406 -0.413936 5 C 5 1.925 1.100 -2.052395 -1.229191 0.307158 6 H 6 1.443 1.100 -1.803633 -2.159314 -0.207715 7 H 7 1.443 1.100 -1.788246 -1.319600 1.364689 8 H 8 1.443 1.100 -3.110316 -0.994771 0.182104 9 H 9 1.443 1.100 2.443467 -0.168588 -1.496230 10 H 10 1.443 1.100 2.091830 1.345843 -0.496965 11 H 11 1.443 1.100 3.101705 0.369524 1.250605 12 N 12 1.830 1.100 -1.544918 1.347744 0.509159 13 H 13 1.443 1.100 -1.257059 1.265218 1.484647 14 H 14 1.443 1.100 -1.167612 2.210099 0.124124 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00602 SCF Done: E(RwB97XD) = -663.751447846 A.U. after 10 cycles Convg = 0.5710D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007599877 0.001438921 -0.000545017 2 7 0.007630460 0.001369961 -0.000107943 3 8 -0.001850830 -0.001717886 -0.001357144 4 16 -0.004747847 -0.002501568 0.001050410 5 6 -0.005397889 0.001827617 0.000360649 6 1 -0.000569492 0.000040313 0.000200630 7 1 -0.000729702 0.000218075 0.000095579 8 1 -0.000350439 0.000383502 -0.000229660 9 1 0.000765298 0.000154642 -0.000074587 10 1 0.000484226 0.000046020 0.000000469 11 1 0.000406888 0.000031257 0.000031787 12 7 -0.002746988 -0.000938909 0.000185205 13 1 -0.000637542 -0.000232713 0.000098505 14 1 0.000143982 -0.000119233 0.000291119 ------------------------------------------------------------------- Cartesian Forces: Max 0.007630460 RMS 0.002194779 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 7.76512 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.532785 0.342579 -0.535094 2 7 0 3.130395 -0.233877 0.425666 3 8 0 0.353749 -0.418153 0.038939 4 16 0 -1.000109 0.036065 -0.413390 5 6 0 -2.060108 -1.226560 0.307670 6 1 0 -1.813315 -2.158759 -0.204365 7 1 0 -1.800610 -1.315881 1.366469 8 1 0 -3.116622 -0.988154 0.178226 9 1 0 2.456526 -0.166002 -1.497481 10 1 0 2.100059 1.346675 -0.496915 11 1 0 3.108746 0.370134 1.251210 12 7 0 -1.548297 1.346563 0.509383 13 1 0 -1.267635 1.261224 1.486722 14 1 0 -1.165191 2.208381 0.128878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269842 0.000000 3 O 2.378324 2.809498 0.000000 4 S 3.548254 4.223499 1.497948 0.000000 5 C 4.926167 5.285893 2.559774 1.799374 0.000000 6 H 5.025402 5.342507 2.790175 2.349947 1.091825 7 H 5.014454 5.135237 2.685054 2.374123 1.093788 8 H 5.847690 6.297251 3.519627 2.424595 1.090786 9 H 1.091173 2.038921 2.616456 3.628280 4.978287 10 H 1.094038 2.100212 2.539952 3.366856 4.957407 11 H 1.877065 1.023143 3.111431 4.445806 5.491516 12 N 4.330607 4.939125 2.636915 1.693938 2.631273 13 H 4.401686 4.764853 2.746864 2.276623 2.864829 14 H 4.194890 4.950228 3.035448 2.245053 3.554105 6 7 8 9 10 6 H 0.000000 7 H 1.782728 0.000000 8 H 1.793125 1.803112 0.000000 9 H 4.886182 5.258103 5.877407 0.000000 10 H 5.261954 5.077069 5.755085 1.848349 0.000000 11 H 5.721948 5.192082 6.461535 2.875437 2.242102 12 N 3.587054 2.808357 2.831998 4.727999 3.784593 13 H 3.854066 2.634387 3.192274 4.981146 3.909409 14 H 4.427531 3.788907 3.745445 4.625967 3.434532 11 12 13 14 11 H 0.000000 12 N 4.815783 0.000000 13 H 4.472383 1.020415 0.000000 14 H 4.785949 1.016998 1.658717 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7059320 1.2733191 1.1565740 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 312.3521047343 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 312.3473917624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.532785 0.342579 -0.535094 2 N 2 1.830 1.100 3.130395 -0.233877 0.425666 3 O 3 1.750 1.100 0.353749 -0.418153 0.038939 4 S 4 2.018 1.100 -1.000109 0.036065 -0.413390 5 C 5 1.925 1.100 -2.060108 -1.226560 0.307670 6 H 6 1.443 1.100 -1.813315 -2.158759 -0.204365 7 H 7 1.443 1.100 -1.800610 -1.315881 1.366469 8 H 8 1.443 1.100 -3.116622 -0.988154 0.178226 9 H 9 1.443 1.100 2.456526 -0.166002 -1.497481 10 H 10 1.443 1.100 2.100059 1.346675 -0.496915 11 H 11 1.443 1.100 3.108746 0.370134 1.251210 12 N 12 1.830 1.100 -1.548297 1.346563 0.509383 13 H 13 1.443 1.100 -1.267635 1.261224 1.486722 14 H 14 1.443 1.100 -1.165191 2.208381 0.128878 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.751985977 A.U. after 10 cycles Convg = 0.5370D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007218212 0.001333873 -0.000489218 2 7 0.007370809 0.001320756 -0.000102164 3 8 -0.001801232 -0.001630148 -0.001281131 4 16 -0.004605014 -0.002367324 0.000936158 5 6 -0.005135493 0.001747384 0.000346082 6 1 -0.000545212 0.000039929 0.000191097 7 1 -0.000689474 0.000209996 0.000089469 8 1 -0.000332189 0.000365453 -0.000214385 9 1 0.000727817 0.000146050 -0.000067078 10 1 0.000461148 0.000041315 0.000001117 11 1 0.000397075 0.000031763 0.000028700 12 7 -0.002602354 -0.000910922 0.000195056 13 1 -0.000590967 -0.000219876 0.000094389 14 1 0.000126873 -0.000108250 0.000271908 ------------------------------------------------------------------- Cartesian Forces: Max 0.007370809 RMS 0.002099952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 7.89902 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543625 0.344546 -0.535793 2 7 0 3.139939 -0.232165 0.425518 3 8 0 0.351695 -0.419985 0.037500 4 16 0 -1.002727 0.034736 -0.412879 5 6 0 -2.067798 -1.223925 0.308185 6 1 0 -1.823031 -2.158185 -0.201033 7 1 0 -1.812858 -1.312139 1.368208 8 1 0 -3.122883 -0.981545 0.174434 9 1 0 2.469514 -0.163471 -1.498672 10 1 0 2.108251 1.347448 -0.496840 11 1 0 3.115955 0.370790 1.251785 12 7 0 -1.551648 1.345372 0.509633 13 1 0 -1.277942 1.257284 1.488702 14 1 0 -1.162969 2.206666 0.133579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269765 0.000000 3 O 2.391178 2.821372 0.000000 4 S 3.561980 4.235071 1.498022 0.000000 5 C 4.943443 5.302629 2.563891 1.799594 0.000000 6 H 5.044147 5.360335 2.794221 2.350889 1.091813 7 H 5.034757 5.156084 2.692956 2.375428 1.093812 8 H 5.862786 6.312492 3.522328 2.423392 1.090798 9 H 1.091197 2.038797 2.628837 3.643445 4.997649 10 H 1.094020 2.100072 2.548495 3.377639 4.969850 11 H 1.877148 1.023156 3.121049 4.455062 5.504979 12 N 4.343482 4.950423 2.638581 1.694140 2.628360 13 H 4.419961 4.781892 2.752260 2.277363 2.859001 14 H 4.201713 4.954608 3.033601 2.245345 3.552204 6 7 8 9 10 6 H 0.000000 7 H 1.782811 0.000000 8 H 1.793062 1.802929 0.000000 9 H 4.908023 5.279882 5.894356 0.000000 10 H 5.275599 5.091847 5.765378 1.848528 0.000000 11 H 5.735850 5.209511 6.473994 2.875471 2.242101 12 N 3.585193 2.804951 2.827664 4.741270 3.795768 13 H 3.849383 2.627278 3.184880 4.998638 3.926425 14 H 4.427140 3.785321 3.742676 4.634299 3.440431 11 12 13 14 11 H 0.000000 12 N 4.825673 0.000000 13 H 4.488690 1.020417 0.000000 14 H 4.788530 1.017013 1.658585 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7148785 1.2654307 1.1504498 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 311.9989217042 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 311.9942147590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.543625 0.344546 -0.535793 2 N 2 1.830 1.100 3.139939 -0.232165 0.425518 3 O 3 1.750 1.100 0.351695 -0.419985 0.037500 4 S 4 2.018 1.100 -1.002727 0.034736 -0.412879 5 C 5 1.925 1.100 -2.067798 -1.223925 0.308185 6 H 6 1.443 1.100 -1.823031 -2.158185 -0.201033 7 H 7 1.443 1.100 -1.812858 -1.312139 1.368208 8 H 8 1.443 1.100 -3.122883 -0.981545 0.174434 9 H 9 1.443 1.100 2.469514 -0.163471 -1.498672 10 H 10 1.443 1.100 2.108251 1.347448 -0.496840 11 H 11 1.443 1.100 3.115955 0.370790 1.251785 12 N 12 1.830 1.100 -1.551648 1.345372 0.509633 13 H 13 1.443 1.100 -1.277942 1.257284 1.488702 14 H 14 1.443 1.100 -1.162969 2.206666 0.133579 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.752498943 A.U. after 10 cycles Convg = 0.4986D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 5.22D-11 2.22D-07 XBig12= 1.18D-01 8.07D-02. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 5.22D-11 2.22D-07 XBig12= 2.89D-02 6.54D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 5.22D-11 2.22D-07 XBig12= 8.16D-04 5.47D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 5.22D-11 2.22D-07 XBig12= 8.08D-06 4.79D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 36 vectors produced by pass 4 Test12= 5.22D-11 2.22D-07 XBig12= 4.23D-08 3.93D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 11 vectors produced by pass 5 Test12= 5.22D-11 2.22D-07 XBig12= 1.49D-10 2.98D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 203 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006818356 0.001226331 -0.000430576 2 7 0.007114158 0.001271237 -0.000093699 3 8 -0.001735421 -0.001537985 -0.001214040 4 16 -0.004469342 -0.002234495 0.000829778 5 6 -0.004868069 0.001661251 0.000330870 6 1 -0.000520310 0.000038133 0.000179742 7 1 -0.000648513 0.000201372 0.000082428 8 1 -0.000316193 0.000346575 -0.000199703 9 1 0.000687784 0.000136295 -0.000058509 10 1 0.000435754 0.000036599 0.000003082 11 1 0.000387412 0.000032729 0.000025471 12 7 -0.002449473 -0.000871687 0.000202599 13 1 -0.000546058 -0.000204574 0.000087682 14 1 0.000109915 -0.000101779 0.000254878 ------------------------------------------------------------------- Cartesian Forces: Max 0.007114158 RMS 0.002003548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 8.03292 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554366 0.346436 -0.536419 2 7 0 3.149643 -0.230427 0.425372 3 8 0 0.349613 -0.421796 0.036054 4 16 0 -1.005398 0.033416 -0.412403 5 6 0 -2.075463 -1.221297 0.308701 6 1 0 -1.832779 -2.157591 -0.197732 7 1 0 -1.824986 -1.308383 1.369900 8 1 0 -3.129089 -0.974961 0.170712 9 1 0 2.482383 -0.161008 -1.499780 10 1 0 2.116361 1.348141 -0.496716 11 1 0 3.123371 0.371498 1.252332 12 7 0 -1.554959 1.344181 0.509904 13 1 0 -1.288003 1.253418 1.490603 14 1 0 -1.160914 2.204956 0.138217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269712 0.000000 3 O 2.403923 2.833436 0.000000 4 S 3.575651 4.246863 1.498127 0.000000 5 C 4.960578 5.319508 2.567981 1.799815 0.000000 6 H 5.062796 5.378360 2.798299 2.351841 1.091796 7 H 5.054820 5.176974 2.700752 2.376711 1.093831 8 H 5.877737 6.327848 3.524981 2.422171 1.090803 9 H 1.091213 2.038692 2.641119 3.658525 5.016849 10 H 1.094001 2.099952 2.556937 3.388361 4.982178 11 H 1.877238 1.023165 3.130875 4.464568 5.518632 12 N 4.356242 4.961836 2.640190 1.694335 2.625468 13 H 4.437931 4.798877 2.757506 2.278091 2.853279 14 H 4.208626 4.959279 3.031823 2.245652 3.550306 6 7 8 9 10 6 H 0.000000 7 H 1.782887 0.000000 8 H 1.792983 1.802751 0.000000 9 H 4.929736 5.301411 5.911149 0.000000 10 H 5.289165 5.106427 5.775553 1.848686 0.000000 11 H 5.749991 5.227050 6.486610 2.875508 2.242113 12 N 3.583343 2.801536 2.823359 4.754425 3.806822 13 H 3.844768 2.620257 3.177638 5.015855 3.943108 14 H 4.426746 3.781743 3.739872 4.642675 3.446419 11 12 13 14 11 H 0.000000 12 N 4.835709 0.000000 13 H 4.504972 1.020428 0.000000 14 H 4.791441 1.017033 1.658469 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7238654 1.2575881 1.1443475 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 311.6469537200 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 311.6422530854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.554366 0.346436 -0.536419 2 N 2 1.830 1.100 3.149643 -0.230427 0.425372 3 O 3 1.750 1.100 0.349613 -0.421796 0.036054 4 S 4 2.018 1.100 -1.005398 0.033416 -0.412403 5 C 5 1.925 1.100 -2.075463 -1.221297 0.308701 6 H 6 1.443 1.100 -1.832779 -2.157591 -0.197732 7 H 7 1.443 1.100 -1.824986 -1.308383 1.369900 8 H 8 1.443 1.100 -3.129089 -0.974961 0.170712 9 H 9 1.443 1.100 2.482383 -0.161008 -1.499780 10 H 10 1.443 1.100 2.116361 1.348141 -0.496716 11 H 11 1.443 1.100 3.123371 0.371498 1.252332 12 N 12 1.830 1.100 -1.554959 1.344181 0.509904 13 H 13 1.443 1.100 -1.288003 1.253418 1.490603 14 H 14 1.443 1.100 -1.160914 2.204956 0.138217 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.752986763 A.U. after 10 cycles Convg = 0.4964D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006437193 0.001117120 -0.000358194 2 7 0.006863672 0.001231555 -0.000106177 3 8 -0.001699039 -0.001448269 -0.001157106 4 16 -0.004294179 -0.002103234 0.000743134 5 6 -0.004613036 0.001576643 0.000311377 6 1 -0.000495769 0.000033974 0.000167777 7 1 -0.000612774 0.000190326 0.000079672 8 1 -0.000301433 0.000329532 -0.000183430 9 1 0.000649460 0.000123354 -0.000053389 10 1 0.000409283 0.000030553 0.000006538 11 1 0.000380949 0.000035976 0.000025400 12 7 -0.002308652 -0.000824246 0.000211689 13 1 -0.000504699 -0.000190857 0.000072510 14 1 0.000089024 -0.000102428 0.000240200 ------------------------------------------------------------------- Cartesian Forces: Max 0.006863672 RMS 0.001909636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 8.16682 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.565027 0.348250 -0.536978 2 7 0 3.159492 -0.228660 0.425212 3 8 0 0.347475 -0.423596 0.034614 4 16 0 -1.008095 0.032113 -0.411954 5 6 0 -2.083104 -1.218678 0.309213 6 1 0 -1.842562 -2.156998 -0.194473 7 1 0 -1.837018 -1.304646 1.371565 8 1 0 -3.135271 -0.968384 0.167101 9 1 0 2.495139 -0.158647 -1.500806 10 1 0 2.124355 1.348737 -0.496527 11 1 0 3.131025 0.372265 1.252849 12 7 0 -1.558252 1.342987 0.510199 13 1 0 -1.297738 1.249632 1.492411 14 1 0 -1.159128 2.203269 0.142739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269654 0.000000 3 O 2.416609 2.845700 0.000000 4 S 3.589258 4.258829 1.498220 0.000000 5 C 4.977592 5.336516 2.572017 1.800057 0.000000 6 H 5.081379 5.396577 2.802396 2.352837 1.091790 7 H 5.074702 5.197927 2.708449 2.378021 1.093865 8 H 5.892592 6.343331 3.527586 2.420987 1.090824 9 H 1.091235 2.038580 2.653333 3.673505 5.035886 10 H 1.093985 2.099831 2.565264 3.398955 4.994352 11 H 1.877341 1.023183 3.140962 4.474325 5.532512 12 N 4.368926 4.973369 2.641740 1.694529 2.622592 13 H 4.455543 4.815720 2.762533 2.278783 2.847685 14 H 4.215737 4.964327 3.030175 2.245976 3.548403 6 7 8 9 10 6 H 0.000000 7 H 1.782978 0.000000 8 H 1.792940 1.802573 0.000000 9 H 4.951320 5.322727 5.927825 0.000000 10 H 5.302626 5.120809 5.785595 1.848855 0.000000 11 H 5.764415 5.244766 6.499434 2.875558 2.242141 12 N 3.581520 2.798146 2.819067 4.767497 3.817738 13 H 3.840252 2.613381 3.170579 5.032745 3.959346 14 H 4.426366 3.778229 3.736993 4.651188 3.452556 11 12 13 14 11 H 0.000000 12 N 4.845941 0.000000 13 H 4.521184 1.020452 0.000000 14 H 4.794823 1.017061 1.658388 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7328979 1.2497947 1.1382687 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 311.2969780254 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 311.2922839658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.565027 0.348250 -0.536978 2 N 2 1.830 1.100 3.159492 -0.228660 0.425212 3 O 3 1.750 1.100 0.347475 -0.423596 0.034614 4 S 4 2.018 1.100 -1.008095 0.032113 -0.411954 5 C 5 1.925 1.100 -2.083104 -1.218678 0.309213 6 H 6 1.443 1.100 -1.842562 -2.156998 -0.194473 7 H 7 1.443 1.100 -1.837018 -1.304646 1.371565 8 H 8 1.443 1.100 -3.135271 -0.968384 0.167101 9 H 9 1.443 1.100 2.495139 -0.158647 -1.500806 10 H 10 1.443 1.100 2.124355 1.348737 -0.496527 11 H 11 1.443 1.100 3.131025 0.372265 1.252849 12 N 12 1.830 1.100 -1.558252 1.342987 0.510199 13 H 13 1.443 1.100 -1.297738 1.249632 1.492411 14 H 14 1.443 1.100 -1.159128 2.203269 0.142739 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.753450115 A.U. after 10 cycles Convg = 0.4871D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006069568 0.001022614 -0.000305327 2 7 0.006624174 0.001190322 -0.000098581 3 8 -0.001659328 -0.001373480 -0.001090707 4 16 -0.004155936 -0.001974422 0.000657414 5 6 -0.004363556 0.001483836 0.000297124 6 1 -0.000472883 0.000036474 0.000157389 7 1 -0.000575014 0.000182744 0.000065674 8 1 -0.000278644 0.000308339 -0.000170113 9 1 0.000610891 0.000115329 -0.000044420 10 1 0.000382172 0.000022894 0.000009272 11 1 0.000371933 0.000035281 0.000018267 12 7 -0.002155229 -0.000769239 0.000226362 13 1 -0.000467468 -0.000172885 0.000047263 14 1 0.000069321 -0.000107807 0.000230384 ------------------------------------------------------------------- Cartesian Forces: Max 0.006624174 RMS 0.001820193 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 8.30072 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.575616 0.349999 -0.537470 2 7 0 3.169496 -0.226859 0.425048 3 8 0 0.345264 -0.425400 0.033187 4 16 0 -1.010850 0.030827 -0.411540 5 6 0 -2.090701 -1.216086 0.309717 6 1 0 -1.852331 -2.156384 -0.191283 7 1 0 -1.848864 -1.300906 1.373156 8 1 0 -3.141400 -0.961900 0.163588 9 1 0 2.507786 -0.156348 -1.501750 10 1 0 2.132199 1.349224 -0.496256 11 1 0 3.138880 0.373094 1.253326 12 7 0 -1.561488 1.341808 0.510518 13 1 0 -1.307124 1.245965 1.494101 14 1 0 -1.157543 2.201592 0.147159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269606 0.000000 3 O 2.429273 2.858192 0.000000 4 S 3.602841 4.271015 1.498322 0.000000 5 C 4.994483 5.353647 2.575961 1.800300 0.000000 6 H 5.099854 5.414949 2.806441 2.353826 1.091779 7 H 5.094310 5.218852 2.715920 2.379268 1.093884 8 H 5.907354 6.358935 3.530108 2.419819 1.090840 9 H 1.091250 2.038476 2.665507 3.688413 5.054754 10 H 1.093969 2.099720 2.573468 3.409414 5.006325 11 H 1.877432 1.023194 3.151289 4.484326 5.546567 12 N 4.381506 4.985001 2.643213 1.694717 2.619773 13 H 4.472774 4.832412 2.767330 2.279431 2.842263 14 H 4.222984 4.969695 3.028615 2.246305 3.546510 6 7 8 9 10 6 H 0.000000 7 H 1.783066 0.000000 8 H 1.792882 1.802395 0.000000 9 H 4.972734 5.343734 5.944373 0.000000 10 H 5.315898 5.134856 5.795475 1.849009 0.000000 11 H 5.779043 5.262530 6.512423 2.875593 2.242158 12 N 3.579730 2.794757 2.814881 4.780449 3.828442 13 H 3.835851 2.606657 3.163780 5.049272 3.975063 14 H 4.425973 3.774716 3.734119 4.659766 3.458745 11 12 13 14 11 H 0.000000 12 N 4.856298 0.000000 13 H 4.537271 1.020452 0.000000 14 H 4.798569 1.017069 1.658267 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7418717 1.2420524 1.1322115 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 310.9491649074 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 310.9444777119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.575616 0.349999 -0.537470 2 N 2 1.830 1.100 3.169496 -0.226859 0.425048 3 O 3 1.750 1.100 0.345264 -0.425400 0.033187 4 S 4 2.018 1.100 -1.010850 0.030827 -0.411540 5 C 5 1.925 1.100 -2.090701 -1.216086 0.309717 6 H 6 1.443 1.100 -1.852331 -2.156384 -0.191283 7 H 7 1.443 1.100 -1.848864 -1.300906 1.373156 8 H 8 1.443 1.100 -3.141400 -0.961900 0.163588 9 H 9 1.443 1.100 2.507786 -0.156348 -1.501750 10 H 10 1.443 1.100 2.132199 1.349224 -0.496256 11 H 11 1.443 1.100 3.138880 0.373094 1.253326 12 N 12 1.830 1.100 -1.561488 1.341808 0.510518 13 H 13 1.443 1.100 -1.307124 1.245965 1.494101 14 H 14 1.443 1.100 -1.157543 2.201592 0.147159 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.753890312 A.U. after 10 cycles Convg = 0.4314D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005740098 0.000941457 -0.000257605 2 7 0.006388755 0.001152496 -0.000098920 3 8 -0.001654998 -0.001313392 -0.001023619 4 16 -0.004012709 -0.001848894 0.000581587 5 6 -0.004119728 0.001394107 0.000273968 6 1 -0.000448422 0.000036029 0.000146886 7 1 -0.000538925 0.000172662 0.000060200 8 1 -0.000260077 0.000288565 -0.000155956 9 1 0.000574000 0.000105578 -0.000038349 10 1 0.000356854 0.000016280 0.000012869 11 1 0.000363182 0.000036509 0.000017319 12 7 -0.002017203 -0.000719988 0.000227148 13 1 -0.000427422 -0.000160750 0.000042193 14 1 0.000056594 -0.000100661 0.000212279 ------------------------------------------------------------------- Cartesian Forces: Max 0.006388755 RMS 0.001736519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 8.43462 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.586159 0.351699 -0.537907 2 7 0 3.179640 -0.225026 0.424879 3 8 0 0.342942 -0.427229 0.031792 4 16 0 -1.013652 0.029564 -0.411156 5 6 0 -2.098236 -1.213529 0.310203 6 1 0 -1.862052 -2.155758 -0.188170 7 1 0 -1.860519 -1.297191 1.374680 8 1 0 -3.147469 -0.955526 0.160193 9 1 0 2.520302 -0.154128 -1.502612 10 1 0 2.139920 1.349618 -0.495907 11 1 0 3.146943 0.373980 1.253777 12 7 0 -1.564670 1.340652 0.510856 13 1 0 -1.316139 1.242402 1.495690 14 1 0 -1.156163 2.199946 0.151445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269562 0.000000 3 O 2.441989 2.870933 0.000000 4 S 3.616418 4.283394 1.498402 0.000000 5 C 5.011266 5.370871 2.579754 1.800545 0.000000 6 H 5.118226 5.433434 2.810372 2.354811 1.091767 7 H 5.113685 5.239738 2.723127 2.380478 1.093901 8 H 5.922049 6.374636 3.532499 2.418680 1.090852 9 H 1.091262 2.038375 2.677663 3.703222 5.073413 10 H 1.093954 2.099611 2.581624 3.419758 5.018117 11 H 1.877527 1.023206 3.161899 4.494572 5.560793 12 N 4.394009 4.996720 2.644596 1.694898 2.617020 13 H 4.489633 4.848918 2.771861 2.280030 2.837015 14 H 4.230390 4.975383 3.027157 2.246639 3.544646 6 7 8 9 10 6 H 0.000000 7 H 1.783155 0.000000 8 H 1.792822 1.802209 0.000000 9 H 4.993927 5.364420 5.960771 0.000000 10 H 5.328991 5.148612 5.805225 1.849161 0.000000 11 H 5.793860 5.280351 6.525575 2.875632 2.242177 12 N 3.577982 2.791404 2.810809 4.793268 3.838964 13 H 3.831566 2.600102 3.157247 5.065411 3.990276 14 H 4.425582 3.771259 3.731270 4.668400 3.465009 11 12 13 14 11 H 0.000000 12 N 4.866794 0.000000 13 H 4.553216 1.020451 0.000000 14 H 4.802708 1.017075 1.658155 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7507149 1.2343662 1.1261783 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 310.6040401584 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 310.5993600927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.586159 0.351699 -0.537907 2 N 2 1.830 1.100 3.179640 -0.225026 0.424879 3 O 3 1.750 1.100 0.342942 -0.427229 0.031792 4 S 4 2.018 1.100 -1.013652 0.029564 -0.411156 5 C 5 1.925 1.100 -2.098236 -1.213529 0.310203 6 H 6 1.443 1.100 -1.862052 -2.155758 -0.188170 7 H 7 1.443 1.100 -1.860519 -1.297191 1.374680 8 H 8 1.443 1.100 -3.147469 -0.955526 0.160193 9 H 9 1.443 1.100 2.520302 -0.154128 -1.502612 10 H 10 1.443 1.100 2.139920 1.349618 -0.495907 11 H 11 1.443 1.100 3.146943 0.373980 1.253777 12 N 12 1.830 1.100 -1.564670 1.340652 0.510856 13 H 13 1.443 1.100 -1.316139 1.242402 1.495690 14 H 14 1.443 1.100 -1.156163 2.199946 0.151445 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.754309060 A.U. after 10 cycles Convg = 0.4589D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005453497 0.000876907 -0.000220397 2 7 0.006161562 0.001116416 -0.000096954 3 8 -0.001662936 -0.001273598 -0.000947098 4 16 -0.003891499 -0.001726866 0.000509562 5 6 -0.003889429 0.001306110 0.000250576 6 1 -0.000423839 0.000034795 0.000136077 7 1 -0.000503618 0.000162840 0.000054403 8 1 -0.000245641 0.000268679 -0.000143273 9 1 0.000542180 0.000097677 -0.000034112 10 1 0.000333243 0.000010545 0.000015946 11 1 0.000353769 0.000037127 0.000015354 12 7 -0.001884845 -0.000670364 0.000226258 13 1 -0.000388992 -0.000148054 0.000039156 14 1 0.000046550 -0.000092213 0.000194502 ------------------------------------------------------------------- Cartesian Forces: Max 0.006161562 RMS 0.001660464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 8.56852 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.596688 0.353369 -0.538307 2 7 0 3.189899 -0.223164 0.424706 3 8 0 0.340487 -0.429102 0.030449 4 16 0 -1.016509 0.028328 -0.410805 5 6 0 -2.105699 -1.211020 0.310667 6 1 0 -1.871682 -2.155121 -0.185153 7 1 0 -1.871940 -1.293521 1.376126 8 1 0 -3.153486 -0.949316 0.156924 9 1 0 2.532760 -0.151948 -1.503423 10 1 0 2.147508 1.349919 -0.495484 11 1 0 3.155150 0.374908 1.254211 12 7 0 -1.567783 1.339531 0.511213 13 1 0 -1.324737 1.238972 1.497180 14 1 0 -1.154966 2.198338 0.155570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269520 0.000000 3 O 2.454829 2.883921 0.000000 4 S 3.630028 4.295952 1.498461 0.000000 5 C 5.027973 5.388157 2.583359 1.800789 0.000000 6 H 5.136494 5.451972 2.814128 2.355778 1.091754 7 H 5.132829 5.260522 2.730000 2.381632 1.093917 8 H 5.936736 6.390426 3.534751 2.417597 1.090863 9 H 1.091275 2.038280 2.689914 3.718014 5.091941 10 H 1.093942 2.099504 2.589758 3.429983 5.029718 11 H 1.877621 1.023218 3.172752 4.505013 5.575122 12 N 4.406453 5.008497 2.645882 1.695073 2.614361 13 H 4.506115 4.865181 2.776102 2.280586 2.831992 14 H 4.237958 4.981362 3.025802 2.246974 3.542834 6 7 8 9 10 6 H 0.000000 7 H 1.783241 0.000000 8 H 1.792764 1.802024 0.000000 9 H 5.014943 5.384829 5.977118 0.000000 10 H 5.341863 5.162041 5.814865 1.849314 0.000000 11 H 5.808774 5.298128 6.538845 2.875672 2.242191 12 N 3.576293 2.788109 2.806920 4.806009 3.849277 13 H 3.827436 2.593763 3.151066 5.081197 4.004935 14 H 4.425198 3.767876 3.728513 4.677117 3.471315 11 12 13 14 11 H 0.000000 12 N 4.877360 0.000000 13 H 4.568920 1.020448 0.000000 14 H 4.807184 1.017079 1.658048 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7593019 1.2267393 1.1201690 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 310.2612316123 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 310.2565589395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.596688 0.353369 -0.538307 2 N 2 1.830 1.100 3.189899 -0.223164 0.424706 3 O 3 1.750 1.100 0.340487 -0.429102 0.030449 4 S 4 2.018 1.100 -1.016509 0.028328 -0.410805 5 C 5 1.925 1.100 -2.105699 -1.211020 0.310667 6 H 6 1.443 1.100 -1.871682 -2.155121 -0.185153 7 H 7 1.443 1.100 -1.871940 -1.293521 1.376126 8 H 8 1.443 1.100 -3.153486 -0.949316 0.156924 9 H 9 1.443 1.100 2.532760 -0.151948 -1.503423 10 H 10 1.443 1.100 2.147508 1.349919 -0.495484 11 H 11 1.443 1.100 3.155150 0.374908 1.254211 12 N 12 1.830 1.100 -1.567783 1.339531 0.511213 13 H 13 1.443 1.100 -1.324737 1.238972 1.497180 14 H 14 1.443 1.100 -1.154966 2.198338 0.155570 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.754708187 A.U. after 10 cycles Convg = 0.5217D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005196883 0.000824228 -0.000192512 2 7 0.005943437 0.001082785 -0.000094550 3 8 -0.001675124 -0.001246930 -0.000865354 4 16 -0.003788922 -0.001610539 0.000444372 5 6 -0.003672556 0.001220291 0.000225827 6 1 -0.000400624 0.000032934 0.000125498 7 1 -0.000469569 0.000153370 0.000049223 8 1 -0.000233255 0.000249183 -0.000131459 9 1 0.000516697 0.000091696 -0.000031114 10 1 0.000312847 0.000005318 0.000018379 11 1 0.000342387 0.000036630 0.000013782 12 7 -0.001757683 -0.000619113 0.000223361 13 1 -0.000352783 -0.000136367 0.000037348 14 1 0.000038265 -0.000083485 0.000177198 ------------------------------------------------------------------- Cartesian Forces: Max 0.005943437 RMS 0.001590690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 8.70241 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.607215 0.355017 -0.538677 2 7 0 3.200263 -0.221271 0.424529 3 8 0 0.337894 -0.431029 0.029171 4 16 0 -1.019426 0.027121 -0.410485 5 6 0 -2.113083 -1.208570 0.311102 6 1 0 -1.881213 -2.154480 -0.182245 7 1 0 -1.883096 -1.289908 1.377486 8 1 0 -3.159453 -0.943295 0.153796 9 1 0 2.545239 -0.149780 -1.504208 10 1 0 2.154962 1.350127 -0.494991 11 1 0 3.163438 0.375855 1.254641 12 7 0 -1.570817 1.338454 0.511587 13 1 0 -1.332907 1.235679 1.498575 14 1 0 -1.153935 2.196776 0.159523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269480 0.000000 3 O 2.467820 2.897148 0.000000 4 S 3.643689 4.308680 1.498505 0.000000 5 C 5.044615 5.405486 2.586763 1.801029 0.000000 6 H 5.154668 5.470546 2.817697 2.356725 1.091743 7 H 5.151732 5.281160 2.736498 2.382715 1.093930 8 H 5.951435 6.406294 3.536860 2.416575 1.090874 9 H 1.091289 2.038185 2.702356 3.732876 5.110416 10 H 1.093931 2.099396 2.597883 3.440090 5.041123 11 H 1.877713 1.023231 3.183793 4.515596 5.589485 12 N 4.418840 5.020312 2.647068 1.695241 2.611815 13 H 4.522225 4.881179 2.780043 2.281095 2.827210 14 H 4.245681 4.987607 3.024550 2.247311 3.541091 6 7 8 9 10 6 H 0.000000 7 H 1.783325 0.000000 8 H 1.792705 1.801845 0.000000 9 H 5.035860 5.405017 5.993509 0.000000 10 H 5.354511 5.175120 5.824406 1.849475 0.000000 11 H 5.823722 5.315765 6.552172 2.875711 2.242196 12 N 3.574680 2.784885 2.803240 4.818733 3.859373 13 H 3.823477 2.587655 3.145254 5.096688 4.019034 14 H 4.424836 3.764582 3.725879 4.685960 3.477643 11 12 13 14 11 H 0.000000 12 N 4.887933 0.000000 13 H 4.584312 1.020446 0.000000 14 H 4.811938 1.017083 1.657951 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7675659 1.2191739 1.1141845 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 309.9205218918 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 309.9158568738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.607215 0.355017 -0.538677 2 N 2 1.830 1.100 3.200263 -0.221271 0.424529 3 O 3 1.750 1.100 0.337894 -0.431029 0.029171 4 S 4 2.018 1.100 -1.019426 0.027121 -0.410485 5 C 5 1.925 1.100 -2.113083 -1.208570 0.311102 6 H 6 1.443 1.100 -1.881213 -2.154480 -0.182245 7 H 7 1.443 1.100 -1.883096 -1.289908 1.377486 8 H 8 1.443 1.100 -3.159453 -0.943295 0.153796 9 H 9 1.443 1.100 2.545239 -0.149780 -1.504208 10 H 10 1.443 1.100 2.154962 1.350127 -0.494991 11 H 11 1.443 1.100 3.163438 0.375855 1.254641 12 N 12 1.830 1.100 -1.570817 1.338454 0.511587 13 H 13 1.443 1.100 -1.332907 1.235679 1.498575 14 H 14 1.443 1.100 -1.153935 2.196776 0.159523 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.755089284 A.U. after 10 cycles Convg = 0.5361D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004960053 0.000778538 -0.000171651 2 7 0.005739083 0.001052534 -0.000092445 3 8 -0.001682235 -0.001229841 -0.000781673 4 16 -0.003700800 -0.001501091 0.000385215 5 6 -0.003472705 0.001137348 0.000201062 6 1 -0.000377206 0.000032133 0.000115240 7 1 -0.000437723 0.000143773 0.000044579 8 1 -0.000221604 0.000230729 -0.000120200 9 1 0.000494452 0.000087686 -0.000028912 10 1 0.000294951 0.000001058 0.000019469 11 1 0.000330244 0.000035068 0.000013125 12 7 -0.001638748 -0.000566607 0.000220033 13 1 -0.000318936 -0.000125283 0.000035441 14 1 0.000031175 -0.000076046 0.000160717 ------------------------------------------------------------------- Cartesian Forces: Max 0.005739083 RMS 0.001526594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 8.83631 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.617730 0.356645 -0.539020 2 7 0 3.210733 -0.219345 0.424345 3 8 0 0.335168 -0.433018 0.027968 4 16 0 -1.022405 0.025944 -0.410195 5 6 0 -2.120387 -1.206183 0.311506 6 1 0 -1.890608 -2.153827 -0.179460 7 1 0 -1.893985 -1.286368 1.378756 8 1 0 -3.165373 -0.937478 0.150800 9 1 0 2.557741 -0.147613 -1.504977 10 1 0 2.162293 1.350254 -0.494441 11 1 0 3.171798 0.376813 1.255073 12 7 0 -1.573773 1.337428 0.511975 13 1 0 -1.340636 1.232532 1.499876 14 1 0 -1.153056 2.195261 0.163287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269445 0.000000 3 O 2.480955 2.910609 0.000000 4 S 3.657395 4.321583 1.498545 0.000000 5 C 5.061184 5.422861 2.589967 1.801265 0.000000 6 H 5.172704 5.489123 2.821043 2.357630 1.091730 7 H 5.170390 5.301658 2.742618 2.383728 1.093943 8 H 5.966145 6.422248 3.538835 2.415618 1.090883 9 H 1.091305 2.038094 2.714997 3.747814 5.128846 10 H 1.093923 2.099294 2.606024 3.450101 5.052353 11 H 1.877809 1.023244 3.195009 4.526319 5.603875 12 N 4.431165 5.032168 2.648169 1.695404 2.609393 13 H 4.537945 4.896905 2.783683 2.281556 2.822688 14 H 4.253536 4.994109 3.023404 2.247640 3.539424 6 7 8 9 10 6 H 0.000000 7 H 1.783405 0.000000 8 H 1.792653 1.801674 0.000000 9 H 5.056648 5.424992 6.009952 0.000000 10 H 5.366917 5.187874 5.833874 1.849639 0.000000 11 H 5.838662 5.333256 6.565555 2.875754 2.242206 12 N 3.573140 2.781753 2.799792 4.831444 3.869267 13 H 3.819694 2.581806 3.139843 5.111877 4.032577 14 H 4.424480 3.761393 3.723389 4.694909 3.483990 11 12 13 14 11 H 0.000000 12 N 4.898512 0.000000 13 H 4.599375 1.020443 0.000000 14 H 4.816961 1.017086 1.657861 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7754674 1.2116706 1.1082242 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 309.5814381571 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 309.5767810602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.617730 0.356645 -0.539020 2 N 2 1.830 1.100 3.210733 -0.219345 0.424345 3 O 3 1.750 1.100 0.335168 -0.433018 0.027968 4 S 4 2.018 1.100 -1.022405 0.025944 -0.410195 5 C 5 1.925 1.100 -2.120387 -1.206183 0.311506 6 H 6 1.443 1.100 -1.890608 -2.153827 -0.179460 7 H 7 1.443 1.100 -1.893985 -1.286368 1.378756 8 H 8 1.443 1.100 -3.165373 -0.937478 0.150800 9 H 9 1.443 1.100 2.557741 -0.147613 -1.504977 10 H 10 1.443 1.100 2.162293 1.350254 -0.494441 11 H 11 1.443 1.100 3.171798 0.376813 1.255073 12 N 12 1.830 1.100 -1.573773 1.337428 0.511975 13 H 13 1.443 1.100 -1.340636 1.232532 1.499876 14 H 14 1.443 1.100 -1.153056 2.195261 0.163287 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.755453467 A.U. after 10 cycles Convg = 0.5226D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004726373 0.000732980 -0.000148754 2 7 0.005544609 0.001028233 -0.000092353 3 8 -0.001678473 -0.001214625 -0.000704871 4 16 -0.003617894 -0.001397296 0.000334974 5 6 -0.003281628 0.001058381 0.000177225 6 1 -0.000355829 0.000030525 0.000105263 7 1 -0.000408637 0.000134356 0.000039982 8 1 -0.000211466 0.000213336 -0.000110180 9 1 0.000473868 0.000084544 -0.000027167 10 1 0.000278099 -0.000003557 0.000020299 11 1 0.000317661 0.000033106 0.000011861 12 7 -0.001524686 -0.000517448 0.000213886 13 1 -0.000287621 -0.000114420 0.000034663 14 1 0.000025626 -0.000068117 0.000145173 ------------------------------------------------------------------- Cartesian Forces: Max 0.005544609 RMS 0.001465247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 8.97021 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.628206 0.358244 -0.539327 2 7 0 3.221321 -0.217373 0.424151 3 8 0 0.332324 -0.435073 0.026828 4 16 0 -1.025448 0.024797 -0.409930 5 6 0 -2.127613 -1.203861 0.311877 6 1 0 -1.899883 -2.153166 -0.176800 7 1 0 -1.904627 -1.282910 1.379942 8 1 0 -3.171251 -0.931855 0.147929 9 1 0 2.570263 -0.145442 -1.505727 10 1 0 2.169470 1.350283 -0.493827 11 1 0 3.180220 0.377784 1.255507 12 7 0 -1.576644 1.336454 0.512375 13 1 0 -1.347944 1.229535 1.501094 14 1 0 -1.152309 2.193794 0.166864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269413 0.000000 3 O 2.494185 2.924305 0.000000 4 S 3.671120 4.334672 1.498593 0.000000 5 C 5.077651 5.440299 2.592986 1.801491 0.000000 6 H 5.190587 5.507736 2.824191 2.358497 1.091717 7 H 5.188791 5.322052 2.748398 2.384679 1.093954 8 H 5.980834 6.438304 3.540691 2.414717 1.090892 9 H 1.091323 2.038008 2.727816 3.762830 5.147229 10 H 1.093915 2.099195 2.614131 3.459978 5.063371 11 H 1.877906 1.023257 3.206384 4.537171 5.618285 12 N 4.443393 5.044069 2.649192 1.695555 2.607099 13 H 4.553267 4.912386 2.787056 2.281975 2.818428 14 H 4.261483 5.000855 3.022364 2.247962 3.537839 6 7 8 9 10 6 H 0.000000 7 H 1.783484 0.000000 8 H 1.792603 1.801508 0.000000 9 H 5.077322 5.444773 6.026442 0.000000 10 H 5.379060 5.200286 5.843227 1.849803 0.000000 11 H 5.853602 5.350613 6.578987 2.875800 2.242217 12 N 3.571679 2.778725 2.796572 4.844129 3.878918 13 H 3.816102 2.576229 3.134823 5.126781 4.045552 14 H 4.424142 3.758325 3.721044 4.703948 3.490306 11 12 13 14 11 H 0.000000 12 N 4.909079 0.000000 13 H 4.614116 1.020442 0.000000 14 H 4.822224 1.017089 1.657781 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7830346 1.2042313 1.1022900 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 309.2440704666 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 309.2394215545 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.628206 0.358244 -0.539327 2 N 2 1.830 1.100 3.221321 -0.217373 0.424151 3 O 3 1.750 1.100 0.332324 -0.435073 0.026828 4 S 4 2.018 1.100 -1.025448 0.024797 -0.409930 5 C 5 1.925 1.100 -2.127613 -1.203861 0.311877 6 H 6 1.443 1.100 -1.899883 -2.153166 -0.176800 7 H 7 1.443 1.100 -1.904627 -1.282910 1.379942 8 H 8 1.443 1.100 -3.171251 -0.931855 0.147929 9 H 9 1.443 1.100 2.570263 -0.145442 -1.505727 10 H 10 1.443 1.100 2.169470 1.350283 -0.493827 11 H 11 1.443 1.100 3.180220 0.377784 1.255507 12 N 12 1.830 1.100 -1.576644 1.336454 0.512375 13 H 13 1.443 1.100 -1.347944 1.229535 1.501094 14 H 14 1.443 1.100 -1.152309 2.193794 0.166864 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.755801245 A.U. after 10 cycles Convg = 0.4968D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004478217 0.000681737 -0.000121187 2 7 0.005355954 0.001006570 -0.000093089 3 8 -0.001650904 -0.001192348 -0.000639821 4 16 -0.003529277 -0.001299902 0.000290637 5 6 -0.003102010 0.000983560 0.000154811 6 1 -0.000335505 0.000028474 0.000095568 7 1 -0.000381114 0.000125216 0.000035470 8 1 -0.000201210 0.000197253 -0.000101120 9 1 0.000452816 0.000081946 -0.000024331 10 1 0.000261125 -0.000008375 0.000020969 11 1 0.000305839 0.000031225 0.000010500 12 7 -0.001416095 -0.000468945 0.000208394 13 1 -0.000258674 -0.000104307 0.000032634 14 1 0.000020839 -0.000062103 0.000130564 ------------------------------------------------------------------- Cartesian Forces: Max 0.005355954 RMS 0.001403747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 9.10411 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.638596 0.359793 -0.539574 2 7 0 3.232052 -0.215347 0.423942 3 8 0 0.329396 -0.437176 0.025732 4 16 0 -1.028553 0.023675 -0.409687 5 6 0 -2.134779 -1.201598 0.312215 6 1 0 -1.909068 -2.152501 -0.174264 7 1 0 -1.915051 -1.279536 1.381047 8 1 0 -3.177096 -0.926395 0.145166 9 1 0 2.582758 -0.143280 -1.506437 10 1 0 2.176460 1.350199 -0.493132 11 1 0 3.188748 0.378779 1.255938 12 7 0 -1.579439 1.335529 0.512786 13 1 0 -1.354842 1.226683 1.502233 14 1 0 -1.151675 2.192364 0.170252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269386 0.000000 3 O 2.507417 2.938230 0.000000 4 S 3.684811 4.347969 1.498666 0.000000 5 C 5.093976 5.457843 2.595875 1.801713 0.000000 6 H 5.208294 5.526440 2.827200 2.359337 1.091706 7 H 5.206908 5.342398 2.753905 2.385575 1.093964 8 H 5.995451 6.454494 3.542469 2.413862 1.090902 9 H 1.091340 2.037926 2.740722 3.777871 5.165529 10 H 1.093906 2.099103 2.622132 3.469689 5.074153 11 H 1.878002 1.023268 3.217932 4.548190 5.632774 12 N 4.455484 5.056042 2.650161 1.695698 2.604927 13 H 4.568154 4.927653 2.790186 2.282352 2.814426 14 H 4.269465 5.007844 3.021413 2.248266 3.536329 6 7 8 9 10 6 H 0.000000 7 H 1.783562 0.000000 8 H 1.792558 1.801352 0.000000 9 H 5.097859 5.464333 6.042929 0.000000 10 H 5.390930 5.212343 5.852424 1.849957 0.000000 11 H 5.868610 5.367907 6.592516 2.875845 2.242237 12 N 3.570300 2.775803 2.793556 4.856750 3.888298 13 H 3.812701 2.570925 3.130173 5.141361 4.057935 14 H 4.423820 3.755377 3.718819 4.713016 3.496543 11 12 13 14 11 H 0.000000 12 N 4.919680 0.000000 13 H 4.628586 1.020440 0.000000 14 H 4.827740 1.017092 1.657706 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7903449 1.1968540 1.0963815 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 308.9081368427 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 308.9034963723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.638596 0.359793 -0.539574 2 N 2 1.830 1.100 3.232052 -0.215347 0.423942 3 O 3 1.750 1.100 0.329396 -0.437176 0.025732 4 S 4 2.018 1.100 -1.028553 0.023675 -0.409687 5 C 5 1.925 1.100 -2.134779 -1.201598 0.312215 6 H 6 1.443 1.100 -1.909068 -2.152501 -0.174264 7 H 7 1.443 1.100 -1.915051 -1.279536 1.381047 8 H 8 1.443 1.100 -3.177096 -0.926395 0.145166 9 H 9 1.443 1.100 2.582758 -0.143280 -1.506437 10 H 10 1.443 1.100 2.176460 1.350199 -0.493132 11 H 11 1.443 1.100 3.188748 0.378779 1.255938 12 N 12 1.830 1.100 -1.579439 1.335529 0.512786 13 H 13 1.443 1.100 -1.354842 1.226683 1.502233 14 H 14 1.443 1.100 -1.151675 2.192364 0.170252 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.756132745 A.U. after 10 cycles Convg = 0.4722D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004225271 0.000628925 -0.000092535 2 7 0.005171226 0.000983619 -0.000092639 3 8 -0.001619238 -0.001160173 -0.000588599 4 16 -0.003426087 -0.001210779 0.000253317 5 6 -0.002929563 0.000911297 0.000133664 6 1 -0.000316424 0.000027462 0.000086612 7 1 -0.000356055 0.000115898 0.000031897 8 1 -0.000190257 0.000182452 -0.000092754 9 1 0.000430180 0.000077997 -0.000021460 10 1 0.000243161 -0.000012978 0.000022726 11 1 0.000295490 0.000030303 0.000009783 12 7 -0.001312353 -0.000423250 0.000201222 13 1 -0.000231979 -0.000094670 0.000031670 14 1 0.000016628 -0.000056103 0.000117097 ------------------------------------------------------------------- Cartesian Forces: Max 0.005171226 RMS 0.001342335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 9.23801 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.648884 0.361284 -0.539755 2 7 0 3.242935 -0.213268 0.423722 3 8 0 0.326388 -0.439318 0.024665 4 16 0 -1.031716 0.022577 -0.409465 5 6 0 -2.141886 -1.199397 0.312521 6 1 0 -1.918169 -2.151830 -0.171855 7 1 0 -1.925286 -1.276261 1.382079 8 1 0 -3.182906 -0.921086 0.142497 9 1 0 2.595187 -0.141144 -1.507094 10 1 0 2.183253 1.349994 -0.492345 11 1 0 3.197416 0.379808 1.256361 12 7 0 -1.582156 1.334655 0.513206 13 1 0 -1.361353 1.223976 1.503303 14 1 0 -1.151150 2.190976 0.173457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269368 0.000000 3 O 2.520619 2.952388 0.000000 4 S 3.698448 4.361476 1.498753 0.000000 5 C 5.110144 5.475502 2.598645 1.801932 0.000000 6 H 5.225808 5.545245 2.830080 2.360149 1.091695 7 H 5.224751 5.362733 2.759181 2.386435 1.093973 8 H 6.009968 6.470822 3.544168 2.413044 1.090912 9 H 1.091357 2.037849 2.753660 3.792891 5.183701 10 H 1.093895 2.099021 2.629997 3.479215 5.084686 11 H 1.878102 1.023279 3.229682 4.559403 5.647377 12 N 4.467424 5.068094 2.651073 1.695834 2.602881 13 H 4.582611 4.942736 2.793096 2.282696 2.810681 14 H 4.277464 5.015077 3.020546 2.248559 3.534901 6 7 8 9 10 6 H 0.000000 7 H 1.783643 0.000000 8 H 1.792514 1.801200 0.000000 9 H 5.118213 5.483656 6.059358 0.000000 10 H 5.402513 5.224057 5.861441 1.850107 0.000000 11 H 5.883724 5.385206 6.606174 2.875892 2.242267 12 N 3.569004 2.773005 2.790734 4.869270 3.897393 13 H 3.809496 2.565911 3.125882 5.155604 4.069733 14 H 4.423519 3.752570 3.716709 4.722084 3.502683 11 12 13 14 11 H 0.000000 12 N 4.930347 0.000000 13 H 4.642842 1.020439 0.000000 14 H 4.833533 1.017095 1.657639 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7974153 1.1895399 1.0905001 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 308.5738847681 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 308.5692529893 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.648884 0.361284 -0.539755 2 N 2 1.830 1.100 3.242935 -0.213268 0.423722 3 O 3 1.750 1.100 0.326388 -0.439318 0.024665 4 S 4 2.018 1.100 -1.031716 0.022577 -0.409465 5 C 5 1.925 1.100 -2.141886 -1.199397 0.312521 6 H 6 1.443 1.100 -1.918169 -2.151830 -0.171855 7 H 7 1.443 1.100 -1.925286 -1.276261 1.382079 8 H 8 1.443 1.100 -3.182906 -0.921086 0.142497 9 H 9 1.443 1.100 2.595187 -0.141144 -1.507094 10 H 10 1.443 1.100 2.183253 1.349994 -0.492345 11 H 11 1.443 1.100 3.197416 0.379808 1.256361 12 N 12 1.830 1.100 -1.582156 1.334655 0.513206 13 H 13 1.443 1.100 -1.361353 1.223976 1.503303 14 H 14 1.443 1.100 -1.151150 2.190976 0.173457 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.756448361 A.U. after 10 cycles Convg = 0.4684D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003993042 0.000583441 -0.000065023 2 7 0.004983398 0.000961183 -0.000093791 3 8 -0.001598475 -0.001127828 -0.000545397 4 16 -0.003311170 -0.001131086 0.000223801 5 6 -0.002764883 0.000844558 0.000114314 6 1 -0.000297493 0.000026252 0.000077999 7 1 -0.000332162 0.000107162 0.000027849 8 1 -0.000180600 0.000168336 -0.000085037 9 1 0.000406150 0.000073002 -0.000018841 10 1 0.000223954 -0.000018320 0.000025674 11 1 0.000286135 0.000030079 0.000009285 12 7 -0.001213497 -0.000381199 0.000194441 13 1 -0.000207551 -0.000085312 0.000030226 14 1 0.000013151 -0.000050268 0.000104501 ------------------------------------------------------------------- Cartesian Forces: Max 0.004983398 RMS 0.001283188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 9.37190 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.659094 0.362738 -0.539880 2 7 0 3.253942 -0.211136 0.423490 3 8 0 0.323278 -0.441513 0.023631 4 16 0 -1.034930 0.021501 -0.409260 5 6 0 -2.148930 -1.197256 0.312794 6 1 0 -1.927160 -2.151148 -0.169575 7 1 0 -1.935315 -1.273082 1.383033 8 1 0 -3.188684 -0.915949 0.139926 9 1 0 2.607536 -0.139028 -1.507699 10 1 0 2.189833 1.349670 -0.491451 11 1 0 3.206212 0.380870 1.256780 12 7 0 -1.584788 1.333834 0.513636 13 1 0 -1.367477 1.221423 1.504308 14 1 0 -1.150721 2.189633 0.176473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269354 0.000000 3 O 2.533851 2.966775 0.000000 4 S 3.712050 4.375159 1.498835 0.000000 5 C 5.126181 5.493243 2.601265 1.802146 0.000000 6 H 5.243137 5.564099 2.832782 2.360917 1.091684 7 H 5.242337 5.383014 2.764186 2.387248 1.093980 8 H 6.024424 6.487265 3.545771 2.412276 1.090920 9 H 1.091376 2.037777 2.766641 3.807873 5.201732 10 H 1.093885 2.098942 2.637740 3.488536 5.094949 11 H 1.878206 1.023289 3.241647 4.570790 5.662079 12 N 4.479225 5.080194 2.651919 1.695965 2.600963 13 H 4.596664 4.957611 2.795785 2.283012 2.807202 14 H 4.285487 5.022526 3.019762 2.248841 3.533557 6 7 8 9 10 6 H 0.000000 7 H 1.783721 0.000000 8 H 1.792471 1.801054 0.000000 9 H 5.138354 5.502718 6.075726 0.000000 10 H 5.413776 5.235395 5.870273 1.850259 0.000000 11 H 5.898908 5.402480 6.619955 2.875944 2.242300 12 N 3.567786 2.770330 2.788129 4.881669 3.906176 13 H 3.806491 2.561192 3.121969 5.169501 4.080925 14 H 4.423233 3.749903 3.714737 4.731130 3.508698 11 12 13 14 11 H 0.000000 12 N 4.941061 0.000000 13 H 4.656869 1.020437 0.000000 14 H 4.839582 1.017097 1.657576 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8042133 1.1822951 1.0846506 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 308.2421456243 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 308.2375227657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.659094 0.362738 -0.539880 2 N 2 1.830 1.100 3.253942 -0.211136 0.423490 3 O 3 1.750 1.100 0.323278 -0.441513 0.023631 4 S 4 2.018 1.100 -1.034930 0.021501 -0.409260 5 C 5 1.925 1.100 -2.148930 -1.197256 0.312794 6 H 6 1.443 1.100 -1.927160 -2.151148 -0.169575 7 H 7 1.443 1.100 -1.935315 -1.273082 1.383033 8 H 8 1.443 1.100 -3.188684 -0.915949 0.139926 9 H 9 1.443 1.100 2.607536 -0.139028 -1.507699 10 H 10 1.443 1.100 2.189833 1.349670 -0.491451 11 H 11 1.443 1.100 3.206212 0.380870 1.256780 12 N 12 1.830 1.100 -1.584788 1.333834 0.513636 13 H 13 1.443 1.100 -1.367477 1.221423 1.504308 14 H 14 1.443 1.100 -1.150721 2.189633 0.176473 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.756749135 A.U. after 10 cycles Convg = 0.4814D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003784408 0.000548704 -0.000042721 2 7 0.004800522 0.000940289 -0.000093201 3 8 -0.001583820 -0.001105452 -0.000502950 4 16 -0.003203412 -0.001056341 0.000197804 5 6 -0.002608929 0.000782969 0.000095764 6 1 -0.000279799 0.000024558 0.000069930 7 1 -0.000310188 0.000098504 0.000025045 8 1 -0.000171960 0.000155312 -0.000077971 9 1 0.000384259 0.000068831 -0.000016742 10 1 0.000207190 -0.000022687 0.000027802 11 1 0.000276297 0.000029664 0.000008643 12 7 -0.001120481 -0.000342175 0.000186872 13 1 -0.000184809 -0.000077215 0.000029111 14 1 0.000010722 -0.000044963 0.000092613 ------------------------------------------------------------------- Cartesian Forces: Max 0.004800522 RMS 0.001228384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 9.50580 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.669249 0.364178 -0.539962 2 7 0 3.265047 -0.208950 0.423253 3 8 0 0.320053 -0.443781 0.022638 4 16 0 -1.038192 0.020449 -0.409071 5 6 0 -2.155900 -1.195179 0.313032 6 1 0 -1.936028 -2.150460 -0.167432 7 1 0 -1.945128 -1.270014 1.383911 8 1 0 -3.194426 -0.910993 0.137458 9 1 0 2.619829 -0.136911 -1.508266 10 1 0 2.196226 1.349249 -0.490464 11 1 0 3.215093 0.381964 1.257201 12 7 0 -1.587328 1.333067 0.514071 13 1 0 -1.373199 1.219018 1.505247 14 1 0 -1.150365 2.188333 0.179297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269344 0.000000 3 O 2.547163 2.981380 0.000000 4 S 3.725642 4.388993 1.498904 0.000000 5 C 5.142107 5.511031 2.603704 1.802347 0.000000 6 H 5.260300 5.582969 2.835274 2.361640 1.091673 7 H 5.259691 5.403207 2.768893 2.388014 1.093986 8 H 6.038844 6.503793 3.547256 2.411560 1.090927 9 H 1.091396 2.037710 2.779714 3.822841 5.219641 10 H 1.093876 2.098867 2.645422 3.497684 5.104971 11 H 1.878312 1.023301 3.253807 4.582313 5.676831 12 N 4.490900 5.092309 2.652696 1.696086 2.599177 13 H 4.610317 4.972236 2.798237 2.283290 2.803988 14 H 4.293521 5.030143 3.019055 2.249107 3.532300 6 7 8 9 10 6 H 0.000000 7 H 1.783797 0.000000 8 H 1.792429 1.800912 0.000000 9 H 5.158299 5.521544 6.092058 0.000000 10 H 5.424743 5.246393 5.878954 1.850414 0.000000 11 H 5.914119 5.419684 6.633814 2.876001 2.242335 12 N 3.566651 2.767792 2.785750 4.893961 3.914669 13 H 3.803684 2.556777 3.118438 5.183057 4.091530 14 H 4.422964 3.747387 3.712917 4.740147 3.514586 11 12 13 14 11 H 0.000000 12 N 4.951776 0.000000 13 H 4.670612 1.020435 0.000000 14 H 4.845830 1.017099 1.657519 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8106831 1.1751241 1.0788367 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 307.9131974108 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 307.9085836933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.669249 0.364178 -0.539962 2 N 2 1.830 1.100 3.265047 -0.208950 0.423253 3 O 3 1.750 1.100 0.320053 -0.443781 0.022638 4 S 4 2.018 1.100 -1.038192 0.020449 -0.409071 5 C 5 1.925 1.100 -2.155900 -1.195179 0.313032 6 H 6 1.443 1.100 -1.936028 -2.150460 -0.167432 7 H 7 1.443 1.100 -1.945128 -1.270014 1.383911 8 H 8 1.443 1.100 -3.194426 -0.910993 0.137458 9 H 9 1.443 1.100 2.619829 -0.136911 -1.508266 10 H 10 1.443 1.100 2.196226 1.349249 -0.490464 11 H 11 1.443 1.100 3.215093 0.381964 1.257201 12 N 12 1.830 1.100 -1.587328 1.333067 0.514071 13 H 13 1.443 1.100 -1.373199 1.219018 1.505247 14 H 14 1.443 1.100 -1.150365 2.188333 0.179297 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.757036055 A.U. after 10 cycles Convg = 0.4903D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003577952 0.000514578 -0.000019930 2 7 0.004624457 0.000920618 -0.000091215 3 8 -0.001548498 -0.001084451 -0.000464513 4 16 -0.003107016 -0.000986130 0.000171263 5 6 -0.002466461 0.000724399 0.000079202 6 1 -0.000263060 0.000023214 0.000062500 7 1 -0.000289194 0.000090748 0.000022027 8 1 -0.000164104 0.000143524 -0.000071512 9 1 0.000365389 0.000066753 -0.000014411 10 1 0.000193129 -0.000026597 0.000028712 11 1 0.000266317 0.000028694 0.000007676 12 7 -0.001033395 -0.000305425 0.000179332 13 1 -0.000164279 -0.000069580 0.000028948 14 1 0.000008764 -0.000040347 0.000081920 ------------------------------------------------------------------- Cartesian Forces: Max 0.004624457 RMS 0.001175845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 9.63970 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.679315 0.365589 -0.539980 2 7 0 3.276265 -0.206707 0.423009 3 8 0 0.316745 -0.446106 0.021668 4 16 0 -1.041506 0.019416 -0.408900 5 6 0 -2.162811 -1.193165 0.313238 6 1 0 -1.944792 -2.149765 -0.165421 7 1 0 -1.954738 -1.267056 1.384715 8 1 0 -3.200141 -0.906196 0.135092 9 1 0 2.632067 -0.134783 -1.508788 10 1 0 2.202410 1.348718 -0.489374 11 1 0 3.224069 0.383086 1.257627 12 7 0 -1.589782 1.332352 0.514514 13 1 0 -1.378551 1.216755 1.506131 14 1 0 -1.150074 2.187071 0.181938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269339 0.000000 3 O 2.560476 2.996189 0.000000 4 S 3.739188 4.402993 1.498981 0.000000 5 C 5.157896 5.528897 2.606014 1.802544 0.000000 6 H 5.277278 5.601889 2.837605 2.362320 1.091664 7 H 5.276782 5.423339 2.773353 2.388736 1.093991 8 H 6.053195 6.520431 3.548667 2.410891 1.090936 9 H 1.091419 2.037647 2.792837 3.837795 5.237444 10 H 1.093866 2.098799 2.652978 3.506638 5.114735 11 H 1.878418 1.023312 3.266142 4.593984 5.691653 12 N 4.502419 5.104458 2.653423 1.696202 2.597520 13 H 4.623563 4.986653 2.800494 2.283542 2.801031 14 H 4.301533 5.037933 3.018421 2.249356 3.531130 6 7 8 9 10 6 H 0.000000 7 H 1.783870 0.000000 8 H 1.792393 1.800780 0.000000 9 H 5.178071 5.540143 6.108361 0.000000 10 H 5.435403 5.257030 5.887458 1.850564 0.000000 11 H 5.929377 5.436833 6.647767 2.876058 2.242375 12 N 3.565597 2.765387 2.783580 4.906144 3.922853 13 H 3.801075 2.552656 3.115263 5.196292 4.101553 14 H 4.422712 3.745017 3.711236 4.749122 3.520319 11 12 13 14 11 H 0.000000 12 N 4.962507 0.000000 13 H 4.684108 1.020434 0.000000 14 H 4.852277 1.017101 1.657468 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8168738 1.1680238 1.0730575 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 307.5863947805 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 307.5817904185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.679315 0.365589 -0.539980 2 N 2 1.830 1.100 3.276265 -0.206707 0.423009 3 O 3 1.750 1.100 0.316745 -0.446106 0.021668 4 S 4 2.018 1.100 -1.041506 0.019416 -0.408900 5 C 5 1.925 1.100 -2.162811 -1.193165 0.313238 6 H 6 1.443 1.100 -1.944792 -2.149765 -0.165421 7 H 7 1.443 1.100 -1.954738 -1.267056 1.384715 8 H 8 1.443 1.100 -3.200141 -0.906196 0.135092 9 H 9 1.443 1.100 2.632067 -0.134783 -1.508788 10 H 10 1.443 1.100 2.202410 1.348718 -0.489374 11 H 11 1.443 1.100 3.224069 0.383086 1.257627 12 N 12 1.830 1.100 -1.589782 1.332352 0.514514 13 H 13 1.443 1.100 -1.378551 1.216755 1.506131 14 H 14 1.443 1.100 -1.150074 2.187071 0.181938 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.757309359 A.U. after 10 cycles Convg = 0.4809D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003357054 0.000472694 0.000007189 2 7 0.004451777 0.000901863 -0.000089395 3 8 -0.001492283 -0.001053616 -0.000436787 4 16 -0.003007156 -0.000920025 0.000147628 5 6 -0.002328991 0.000670542 0.000064090 6 1 -0.000248077 0.000022007 0.000055681 7 1 -0.000270288 0.000083172 0.000019733 8 1 -0.000156230 0.000132708 -0.000065600 9 1 0.000346528 0.000065231 -0.000011666 10 1 0.000179346 -0.000029898 0.000029827 11 1 0.000257173 0.000027401 0.000007278 12 7 -0.000949983 -0.000273204 0.000171961 13 1 -0.000145883 -0.000062586 0.000027658 14 1 0.000007012 -0.000036288 0.000072403 ------------------------------------------------------------------- Cartesian Forces: Max 0.004451777 RMS 0.001122352 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 9.77360 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.689230 0.366941 -0.539905 2 7 0 3.287635 -0.204396 0.422756 3 8 0 0.313393 -0.448466 0.020690 4 16 0 -1.044868 0.018400 -0.408743 5 6 0 -2.169679 -1.191203 0.313414 6 1 0 -1.953493 -2.149063 -0.163534 7 1 0 -1.964197 -1.264205 1.385457 8 1 0 -3.205838 -0.901516 0.132802 9 1 0 2.644195 -0.132662 -1.509240 10 1 0 2.208337 1.348051 -0.488150 11 1 0 3.233203 0.384245 1.258056 12 7 0 -1.592152 1.331678 0.514964 13 1 0 -1.383560 1.214620 1.506967 14 1 0 -1.149844 2.185842 0.184409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269342 0.000000 3 O 2.573666 3.011202 0.000000 4 S 3.752622 4.417195 1.499083 0.000000 5 C 5.173486 5.546892 2.608255 1.802734 0.000000 6 H 5.294034 5.620932 2.839849 2.362969 1.091655 7 H 5.293585 5.443503 2.777667 2.389435 1.093997 8 H 6.067400 6.537219 3.550044 2.410250 1.090946 9 H 1.091440 2.037589 2.805897 3.852674 5.255089 10 H 1.093853 2.098744 2.660301 3.515341 5.124191 11 H 1.878529 1.023322 3.278685 4.605861 5.706621 12 N 4.513723 5.116673 2.654114 1.696306 2.595976 13 H 4.636363 5.000918 2.802592 2.283769 2.798310 14 H 4.309469 5.045915 3.017854 2.249590 3.530034 6 7 8 9 10 6 H 0.000000 7 H 1.783946 0.000000 8 H 1.792361 1.800655 0.000000 9 H 5.197646 5.558501 6.124567 0.000000 10 H 5.445733 5.267288 5.895712 1.850705 0.000000 11 H 5.944778 5.454043 6.661879 2.876118 2.242434 12 N 3.564616 2.763112 2.781580 4.918163 3.930677 13 H 3.798652 2.548819 3.112404 5.209173 4.110963 14 H 4.422478 3.742795 3.709657 4.758008 3.525848 11 12 13 14 11 H 0.000000 12 N 4.973316 0.000000 13 H 4.697444 1.020433 0.000000 14 H 4.858968 1.017103 1.657424 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8229178 1.1609923 1.0673138 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 307.2617582127 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 307.2571634060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.689230 0.366941 -0.539905 2 N 2 1.830 1.100 3.287635 -0.204396 0.422756 3 O 3 1.750 1.100 0.313393 -0.448466 0.020690 4 S 4 2.018 1.100 -1.044868 0.018400 -0.408743 5 C 5 1.925 1.100 -2.169679 -1.191203 0.313414 6 H 6 1.443 1.100 -1.953493 -2.149063 -0.163534 7 H 7 1.443 1.100 -1.964197 -1.264205 1.385457 8 H 8 1.443 1.100 -3.205838 -0.901516 0.132802 9 H 9 1.443 1.100 2.644195 -0.132662 -1.509240 10 H 10 1.443 1.100 2.208337 1.348051 -0.488150 11 H 11 1.443 1.100 3.233203 0.384245 1.258056 12 N 12 1.830 1.100 -1.592152 1.331678 0.514964 13 H 13 1.443 1.100 -1.383560 1.214620 1.506967 14 H 14 1.443 1.100 -1.149844 2.185842 0.184409 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.757568878 A.U. after 10 cycles Convg = 0.4722D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003133698 0.000427488 0.000037930 2 7 0.004278277 0.000882760 -0.000090513 3 8 -0.001434067 -0.001012228 -0.000418810 4 16 -0.002890879 -0.000859642 0.000125695 5 6 -0.002195638 0.000619442 0.000052173 6 1 -0.000233956 0.000021276 0.000049565 7 1 -0.000252707 0.000076218 0.000016608 8 1 -0.000146049 0.000122706 -0.000060033 9 1 0.000323453 0.000061997 -0.000007737 10 1 0.000164232 -0.000033940 0.000032238 11 1 0.000248188 0.000026752 0.000006994 12 7 -0.000871564 -0.000243949 0.000165821 13 1 -0.000129004 -0.000056131 0.000026431 14 1 0.000006018 -0.000032748 0.000063638 ------------------------------------------------------------------- Cartesian Forces: Max 0.004278277 RMS 0.001068054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 9.90750 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.698970 0.368220 -0.539724 2 7 0 3.299169 -0.202014 0.422488 3 8 0 0.310002 -0.450848 0.019694 4 16 0 -1.048274 0.017398 -0.408604 5 6 0 -2.176506 -1.189289 0.313563 6 1 0 -1.962148 -2.148355 -0.161766 7 1 0 -1.973523 -1.261456 1.386142 8 1 0 -3.211507 -0.896929 0.130582 9 1 0 2.656096 -0.130586 -1.509584 10 1 0 2.213989 1.347236 -0.486765 11 1 0 3.242551 0.385461 1.258473 12 7 0 -1.594444 1.331045 0.515423 13 1 0 -1.388244 1.212600 1.507761 14 1 0 -1.149650 2.184638 0.186724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269352 0.000000 3 O 2.586695 3.026430 0.000000 4 S 3.765914 4.431604 1.499202 0.000000 5 C 5.188853 5.565032 2.610436 1.802921 0.000000 6 H 5.310558 5.640128 2.842027 2.363595 1.091647 7 H 5.310084 5.463728 2.781861 2.390119 1.094000 8 H 6.081419 6.554160 3.551382 2.409626 1.090956 9 H 1.091455 2.037534 2.818761 3.867352 5.272452 10 H 1.093839 2.098697 2.667353 3.523767 5.133315 11 H 1.878640 1.023330 3.291479 4.617986 5.721789 12 N 4.524795 5.128971 2.654770 1.696406 2.594538 13 H 4.648709 5.015056 2.804541 2.283976 2.795808 14 H 4.317288 5.054075 3.017329 2.249805 3.529009 6 7 8 9 10 6 H 0.000000 7 H 1.784023 0.000000 8 H 1.792326 1.800532 0.000000 9 H 5.216912 5.576510 6.140537 0.000000 10 H 5.455721 5.277149 5.903677 1.850831 0.000000 11 H 5.960385 5.471386 6.676192 2.876174 2.242500 12 N 3.563707 2.760962 2.779724 4.929919 3.938121 13 H 3.796407 2.545250 3.109827 5.221610 4.119750 14 H 4.422265 3.740713 3.708162 4.766699 3.531132 11 12 13 14 11 H 0.000000 12 N 4.984252 0.000000 13 H 4.710687 1.020433 0.000000 14 H 4.865913 1.017107 1.657385 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8288702 1.1540307 1.0616079 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 306.9397744577 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 306.9351893708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.698970 0.368220 -0.539724 2 N 2 1.830 1.100 3.299169 -0.202014 0.422488 3 O 3 1.750 1.100 0.310002 -0.450848 0.019694 4 S 4 2.018 1.100 -1.048274 0.017398 -0.408604 5 C 5 1.925 1.100 -2.176506 -1.189289 0.313563 6 H 6 1.443 1.100 -1.962148 -2.148355 -0.161766 7 H 7 1.443 1.100 -1.973523 -1.261456 1.386142 8 H 8 1.443 1.100 -3.211507 -0.896929 0.130582 9 H 9 1.443 1.100 2.656096 -0.130586 -1.509584 10 H 10 1.443 1.100 2.213989 1.347236 -0.486765 11 H 11 1.443 1.100 3.242551 0.385461 1.258473 12 N 12 1.830 1.100 -1.594444 1.331045 0.515423 13 H 13 1.443 1.100 -1.388244 1.212600 1.507761 14 H 14 1.443 1.100 -1.149650 2.184638 0.186724 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.757814692 A.U. after 10 cycles Convg = 0.4589D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002916576 0.000384936 0.000071038 2 7 0.004104888 0.000862716 -0.000095097 3 8 -0.001380410 -0.000966995 -0.000404538 4 16 -0.002764247 -0.000802145 0.000106054 5 6 -0.002066061 0.000571615 0.000041853 6 1 -0.000219921 0.000020689 0.000043933 7 1 -0.000235440 0.000069544 0.000014324 8 1 -0.000137307 0.000113717 -0.000054946 9 1 0.000297814 0.000055783 -0.000006291 10 1 0.000147518 -0.000038424 0.000035845 11 1 0.000240991 0.000027520 0.000007816 12 7 -0.000795067 -0.000218055 0.000158528 13 1 -0.000113658 -0.000050378 0.000025095 14 1 0.000004323 -0.000030524 0.000056387 ------------------------------------------------------------------- Cartesian Forces: Max 0.004104888 RMS 0.001014261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 10.04140 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.708526 0.369428 -0.539430 2 7 0 3.310871 -0.199556 0.422199 3 8 0 0.306562 -0.453256 0.018680 4 16 0 -1.051716 0.016412 -0.408483 5 6 0 -2.183292 -1.187421 0.313686 6 1 0 -1.970751 -2.147637 -0.160114 7 1 0 -1.982707 -1.258806 1.386770 8 1 0 -3.217153 -0.892434 0.128436 9 1 0 2.667682 -0.128586 -1.509803 10 1 0 2.219320 1.346254 -0.485187 11 1 0 3.252162 0.386751 1.258870 12 7 0 -1.596650 1.330446 0.515890 13 1 0 -1.392612 1.210688 1.508518 14 1 0 -1.149500 2.183462 0.188891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269367 0.000000 3 O 2.599563 3.041885 0.000000 4 S 3.779045 4.446216 1.499325 0.000000 5 C 5.203985 5.583321 2.612546 1.803109 0.000000 6 H 5.326830 5.659472 2.844124 2.364195 1.091638 7 H 5.326261 5.484011 2.785917 2.390786 1.094002 8 H 6.095244 6.571261 3.552673 2.409025 1.090965 9 H 1.091471 2.037488 2.831353 3.881733 5.289441 10 H 1.093825 2.098657 2.674091 3.531861 5.142051 11 H 1.878755 1.023339 3.304579 4.630397 5.737207 12 N 4.535614 5.141346 2.655377 1.696497 2.593200 13 H 4.660594 5.029078 2.806336 2.284162 2.793515 14 H 4.324989 5.062422 3.016848 2.250005 3.528051 6 7 8 9 10 6 H 0.000000 7 H 1.784100 0.000000 8 H 1.792293 1.800414 0.000000 9 H 5.235770 5.594073 6.156182 0.000000 10 H 5.465312 5.286549 5.911302 1.850951 0.000000 11 H 5.976241 5.488905 6.690757 2.876236 2.242574 12 N 3.562862 2.758931 2.778010 4.941329 3.945128 13 H 3.794328 2.541936 3.107523 5.233536 4.127867 14 H 4.422066 3.738764 3.706747 4.775145 3.536134 11 12 13 14 11 H 0.000000 12 N 4.995354 0.000000 13 H 4.723889 1.020433 0.000000 14 H 4.873156 1.017107 1.657349 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8347676 1.1471431 1.0559439 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 306.6212444195 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 306.6166691723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.708526 0.369428 -0.539430 2 N 2 1.830 1.100 3.310871 -0.199556 0.422199 3 O 3 1.750 1.100 0.306562 -0.453256 0.018680 4 S 4 2.018 1.100 -1.051716 0.016412 -0.408483 5 C 5 1.925 1.100 -2.183292 -1.187421 0.313686 6 H 6 1.443 1.100 -1.970751 -2.147637 -0.160114 7 H 7 1.443 1.100 -1.982707 -1.258806 1.386770 8 H 8 1.443 1.100 -3.217153 -0.892434 0.128436 9 H 9 1.443 1.100 2.667682 -0.128586 -1.509803 10 H 10 1.443 1.100 2.219320 1.346254 -0.485187 11 H 11 1.443 1.100 3.252162 0.386751 1.258870 12 N 12 1.830 1.100 -1.596650 1.330446 0.515890 13 H 13 1.443 1.100 -1.392612 1.210688 1.508518 14 H 14 1.443 1.100 -1.149500 2.183462 0.188891 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.758047245 A.U. after 10 cycles Convg = 0.4666D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002710829 0.000348000 0.000102281 2 7 0.003933403 0.000841662 -0.000100775 3 8 -0.001332309 -0.000926081 -0.000390088 4 16 -0.002638999 -0.000747679 0.000086656 5 6 -0.001937784 0.000528969 0.000031572 6 1 -0.000206619 0.000019478 0.000038682 7 1 -0.000219075 0.000063147 0.000012738 8 1 -0.000128932 0.000105229 -0.000049986 9 1 0.000271004 0.000049707 -0.000003491 10 1 0.000133855 -0.000043287 0.000038833 11 1 0.000234546 0.000028778 0.000007959 12 7 -0.000724552 -0.000195863 0.000152672 13 1 -0.000099555 -0.000045103 0.000023806 14 1 0.000004188 -0.000026959 0.000049142 ------------------------------------------------------------------- Cartesian Forces: Max 0.003933403 RMS 0.000962440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 10.17529 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.717905 0.370577 -0.539024 2 7 0 3.322726 -0.197029 0.421887 3 8 0 0.303058 -0.455702 0.017651 4 16 0 -1.055193 0.015441 -0.408382 5 6 0 -2.190020 -1.185595 0.313783 6 1 0 -1.979289 -2.146909 -0.158579 7 1 0 -1.991730 -1.256256 1.387343 8 1 0 -3.222764 -0.888038 0.126375 9 1 0 2.678851 -0.126688 -1.509868 10 1 0 2.224417 1.345147 -0.483426 11 1 0 3.262100 0.388145 1.259224 12 7 0 -1.598770 1.329883 0.516366 13 1 0 -1.396665 1.208878 1.509238 14 1 0 -1.149368 2.182311 0.190917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269383 0.000000 3 O 2.612300 3.057566 0.000000 4 S 3.792026 4.461016 1.499442 0.000000 5 C 5.218878 5.601724 2.614551 1.803287 0.000000 6 H 5.342856 5.678938 2.846111 2.364765 1.091631 7 H 5.342110 5.504317 2.789802 2.391431 1.094003 8 H 6.108880 6.588494 3.553893 2.408443 1.090973 9 H 1.091483 2.037449 2.843581 3.895710 5.305930 10 H 1.093805 2.098614 2.680626 3.539716 5.150481 11 H 1.878870 1.023345 3.318058 4.643150 5.752924 12 N 4.546186 5.153786 2.655933 1.696582 2.591958 13 H 4.672025 5.042971 2.807974 2.284328 2.791420 14 H 4.332550 5.070919 3.016401 2.250189 3.527158 6 7 8 9 10 6 H 0.000000 7 H 1.784178 0.000000 8 H 1.792257 1.800297 0.000000 9 H 5.254098 5.611067 6.171385 0.000000 10 H 5.474589 5.295561 5.918677 1.851051 0.000000 11 H 5.992397 5.506650 6.705628 2.876300 2.242647 12 N 3.562082 2.757015 2.776439 4.952299 3.951781 13 H 3.792409 2.538867 3.105478 5.244861 4.135397 14 H 4.421885 3.736944 3.705425 4.783241 3.540904 11 12 13 14 11 H 0.000000 12 N 5.006672 0.000000 13 H 4.737109 1.020433 0.000000 14 H 4.880713 1.017110 1.657316 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8405829 1.1403330 1.0503243 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 306.3065948975 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 306.3020296077 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.717905 0.370577 -0.539024 2 N 2 1.830 1.100 3.322726 -0.197029 0.421887 3 O 3 1.750 1.100 0.303058 -0.455702 0.017651 4 S 4 2.018 1.100 -1.055193 0.015441 -0.408382 5 C 5 1.925 1.100 -2.190020 -1.185595 0.313783 6 H 6 1.443 1.100 -1.979289 -2.146909 -0.158579 7 H 7 1.443 1.100 -1.991730 -1.256256 1.387343 8 H 8 1.443 1.100 -3.222764 -0.888038 0.126375 9 H 9 1.443 1.100 2.678851 -0.126688 -1.509868 10 H 10 1.443 1.100 2.224417 1.345147 -0.483426 11 H 11 1.443 1.100 3.262100 0.388145 1.259224 12 N 12 1.830 1.100 -1.598770 1.329883 0.516366 13 H 13 1.443 1.100 -1.396665 1.208878 1.509238 14 H 14 1.443 1.100 -1.149368 2.182311 0.190917 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00602 SCF Done: E(RwB97XD) = -663.758267199 A.U. after 10 cycles Convg = 0.4666D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002520496 0.000314795 0.000132908 2 7 0.003764571 0.000817516 -0.000106487 3 8 -0.001288590 -0.000891036 -0.000375670 4 16 -0.002518088 -0.000694340 0.000067130 5 6 -0.001816984 0.000488571 0.000022858 6 1 -0.000193429 0.000018676 0.000033839 7 1 -0.000202770 0.000057572 0.000011026 8 1 -0.000121801 0.000097410 -0.000045338 9 1 0.000248995 0.000043087 -0.000003430 10 1 0.000119912 -0.000043621 0.000042067 11 1 0.000228787 0.000031514 0.000008917 12 7 -0.000657880 -0.000174274 0.000145998 13 1 -0.000086481 -0.000040710 0.000022937 14 1 0.000003262 -0.000025160 0.000043246 ------------------------------------------------------------------- Cartesian Forces: Max 0.003764571 RMS 0.000913220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 10.30919 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727122 0.371679 -0.538508 2 7 0 3.334714 -0.194434 0.421559 3 8 0 0.299483 -0.458199 0.016606 4 16 0 -1.058705 0.014491 -0.408304 5 6 0 -2.196686 -1.183813 0.313858 6 1 0 -1.987745 -2.146170 -0.157158 7 1 0 -2.000559 -1.253800 1.387858 8 1 0 -3.228340 -0.883750 0.124416 9 1 0 2.689719 -0.124850 -1.509816 10 1 0 2.229238 1.343913 -0.481463 11 1 0 3.272292 0.389620 1.259560 12 7 0 -1.600801 1.329354 0.516852 13 1 0 -1.400395 1.207162 1.509922 14 1 0 -1.149261 2.181187 0.192805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269401 0.000000 3 O 2.624934 3.073465 0.000000 4 S 3.804868 4.475986 1.499552 0.000000 5 C 5.233542 5.620219 2.616436 1.803456 0.000000 6 H 5.358634 5.698487 2.847956 2.365300 1.091624 7 H 5.357615 5.524593 2.793476 2.392039 1.094002 8 H 6.122344 6.605841 3.555032 2.407893 1.090979 9 H 1.091503 2.037417 2.855575 3.909402 5.322043 10 H 1.093792 2.098580 2.686938 3.547292 5.158560 11 H 1.878983 1.023358 3.331865 4.656181 5.768862 12 N 4.556516 5.166267 2.656440 1.696658 2.590810 13 H 4.683001 5.056705 2.809450 2.284471 2.789518 14 H 4.339986 5.079560 3.016001 2.250356 3.526327 6 7 8 9 10 6 H 0.000000 7 H 1.784255 0.000000 8 H 1.792223 1.800186 0.000000 9 H 5.272010 5.627588 6.186280 0.000000 10 H 5.483502 5.304117 5.925769 1.851165 0.000000 11 H 6.008769 5.524514 6.720732 2.876371 2.242721 12 N 3.561360 2.755203 2.775018 4.962927 3.958036 13 H 3.790642 2.536026 3.103695 5.255674 4.142289 14 H 4.421713 3.735237 3.704199 4.791084 3.545409 11 12 13 14 11 H 0.000000 12 N 5.018142 0.000000 13 H 4.750270 1.020432 0.000000 14 H 4.888538 1.017110 1.657284 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8462796 1.1336030 1.0447523 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 305.9959162186 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 305.9913609821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.727122 0.371679 -0.538508 2 N 2 1.830 1.100 3.334714 -0.194434 0.421559 3 O 3 1.750 1.100 0.299483 -0.458199 0.016606 4 S 4 2.018 1.100 -1.058705 0.014491 -0.408304 5 C 5 1.925 1.100 -2.196686 -1.183813 0.313858 6 H 6 1.443 1.100 -1.987745 -2.146170 -0.157158 7 H 7 1.443 1.100 -2.000559 -1.253800 1.387858 8 H 8 1.443 1.100 -3.228340 -0.883750 0.124416 9 H 9 1.443 1.100 2.689719 -0.124850 -1.509816 10 H 10 1.443 1.100 2.229238 1.343913 -0.481463 11 H 11 1.443 1.100 3.272292 0.389620 1.259560 12 N 12 1.830 1.100 -1.600801 1.329354 0.516852 13 H 13 1.443 1.100 -1.400395 1.207162 1.509922 14 H 14 1.443 1.100 -1.149261 2.181187 0.192805 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00602 SCF Done: E(RwB97XD) = -663.758475427 A.U. after 10 cycles Convg = 0.4765D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002347495 0.000288648 0.000155101 2 7 0.003602003 0.000795872 -0.000104500 3 8 -0.001250692 -0.000862451 -0.000363430 4 16 -0.002405408 -0.000643542 0.000046875 5 6 -0.001703369 0.000451687 0.000014369 6 1 -0.000181154 0.000017658 0.000029425 7 1 -0.000187775 0.000052085 0.000010208 8 1 -0.000115253 0.000090644 -0.000040758 9 1 0.000229407 0.000041099 0.000001257 10 1 0.000109990 -0.000047394 0.000043779 11 1 0.000222745 0.000030957 0.000007294 12 7 -0.000596747 -0.000156628 0.000140067 13 1 -0.000074905 -0.000036773 0.000023017 14 1 0.000003664 -0.000021862 0.000037297 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602003 RMS 0.000867551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 10.44309 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.736192 0.372748 -0.537880 2 7 0 3.346813 -0.191777 0.421228 3 8 0 0.295829 -0.460757 0.015537 4 16 0 -1.062248 0.013563 -0.408253 5 6 0 -2.203283 -1.182075 0.313908 6 1 0 -1.996117 -2.145418 -0.155859 7 1 0 -2.009185 -1.251446 1.388315 8 1 0 -3.233879 -0.879566 0.122570 9 1 0 2.700301 -0.123045 -1.509637 10 1 0 2.233844 1.342571 -0.479314 11 1 0 3.282727 0.391167 1.259887 12 7 0 -1.602737 1.328860 0.517348 13 1 0 -1.403827 1.205530 1.510580 14 1 0 -1.149151 2.180090 0.194569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269422 0.000000 3 O 2.637493 3.089569 0.000000 4 S 3.817586 4.491105 1.499650 0.000000 5 C 5.247992 5.638773 2.618183 1.803614 0.000000 6 H 5.374183 5.718098 2.849645 2.365800 1.091617 7 H 5.372786 5.544805 2.796927 2.392612 1.094001 8 H 6.135652 6.623273 3.556078 2.407370 1.090986 9 H 1.091518 2.037386 2.867349 3.922816 5.337789 10 H 1.093774 2.098547 2.693097 3.554650 5.166346 11 H 1.879097 1.023367 3.346004 4.669484 5.785004 12 N 4.566614 5.178766 2.656896 1.696724 2.589756 13 H 4.693557 5.070280 2.810782 2.284597 2.787797 14 H 4.347282 5.088302 3.015641 2.250508 3.525562 6 7 8 9 10 6 H 0.000000 7 H 1.784329 0.000000 8 H 1.792193 1.800078 0.000000 9 H 5.289523 5.643640 6.200880 0.000000 10 H 5.492109 5.312274 5.932634 1.851264 0.000000 11 H 6.025346 5.542473 6.736052 2.876438 2.242798 12 N 3.560697 2.753500 2.773737 4.973212 3.963947 13 H 3.789021 2.533404 3.102142 5.265994 4.148628 14 H 4.421557 3.733648 3.703075 4.798649 3.549678 11 12 13 14 11 H 0.000000 12 N 5.029751 0.000000 13 H 4.763384 1.020434 0.000000 14 H 4.896600 1.017113 1.657261 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8518183 1.1269548 1.0392302 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 305.6893200051 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 305.6847749219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.736192 0.372748 -0.537880 2 N 2 1.830 1.100 3.346813 -0.191777 0.421228 3 O 3 1.750 1.100 0.295829 -0.460757 0.015537 4 S 4 2.018 1.100 -1.062248 0.013563 -0.408253 5 C 5 1.925 1.100 -2.203283 -1.182075 0.313908 6 H 6 1.443 1.100 -1.996117 -2.145418 -0.155859 7 H 7 1.443 1.100 -2.009185 -1.251446 1.388315 8 H 8 1.443 1.100 -3.233879 -0.879566 0.122570 9 H 9 1.443 1.100 2.700301 -0.123045 -1.509637 10 H 10 1.443 1.100 2.233844 1.342571 -0.479314 11 H 11 1.443 1.100 3.282727 0.391167 1.259887 12 N 12 1.830 1.100 -1.602737 1.328860 0.517348 13 H 13 1.443 1.100 -1.403827 1.205530 1.510580 14 H 14 1.443 1.100 -1.149151 2.180090 0.194569 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00602 SCF Done: E(RwB97XD) = -663.758672840 A.U. after 10 cycles Convg = 0.4809D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002199579 0.000268031 0.000176414 2 7 0.003442841 0.000771630 -0.000104025 3 8 -0.001215007 -0.000839781 -0.000350708 4 16 -0.002303357 -0.000595708 0.000025607 5 6 -0.001598880 0.000418170 0.000006647 6 1 -0.000169920 0.000017082 0.000025353 7 1 -0.000173154 0.000047195 0.000009216 8 1 -0.000110137 0.000083295 -0.000036505 9 1 0.000211931 0.000037862 0.000003819 10 1 0.000100159 -0.000047449 0.000045865 11 1 0.000216018 0.000031230 0.000007863 12 7 -0.000538744 -0.000138203 0.000136291 13 1 -0.000064657 -0.000033038 0.000021291 14 1 0.000003329 -0.000020317 0.000032873 ------------------------------------------------------------------- Cartesian Forces: Max 0.003442841 RMS 0.000825536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 10.57699 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.745151 0.373805 -0.537146 2 7 0 3.358992 -0.189074 0.420898 3 8 0 0.292090 -0.463384 0.014452 4 16 0 -1.065826 0.012659 -0.408232 5 6 0 -2.209810 -1.180382 0.313931 6 1 0 -2.004392 -2.144652 -0.154686 7 1 0 -2.017585 -1.249195 1.388708 8 1 0 -3.239390 -0.875516 0.120844 9 1 0 2.710639 -0.121252 -1.509344 10 1 0 2.238278 1.341156 -0.476975 11 1 0 3.293364 0.392757 1.260224 12 7 0 -1.604576 1.328404 0.517856 13 1 0 -1.406944 1.203985 1.511207 14 1 0 -1.149043 2.179022 0.196209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269442 0.000000 3 O 2.650029 3.105854 0.000000 4 S 3.830220 4.506347 1.499738 0.000000 5 C 5.262268 5.657356 2.619785 1.803764 0.000000 6 H 5.389532 5.737723 2.851157 2.366259 1.091611 7 H 5.387643 5.564898 2.800121 2.393139 1.093998 8 H 6.148860 6.640773 3.557038 2.406898 1.090991 9 H 1.091531 2.037350 2.878956 3.935996 5.353214 10 H 1.093758 2.098518 2.699169 3.561844 5.173893 11 H 1.879212 1.023378 3.360443 4.683029 5.801307 12 N 4.576506 5.191256 2.657303 1.696784 2.588803 13 H 4.703705 5.083653 2.811959 2.284702 2.786264 14 H 4.354465 5.097131 3.015330 2.250645 3.524866 6 7 8 9 10 6 H 0.000000 7 H 1.784400 0.000000 8 H 1.792161 1.799978 0.000000 9 H 5.306671 5.659246 6.215245 0.000000 10 H 5.500452 5.320062 5.939349 1.851363 0.000000 11 H 6.042072 5.560459 6.751561 2.876505 2.242884 12 N 3.560096 2.751904 2.772634 4.983183 3.969556 13 H 3.787547 2.531003 3.100853 5.275838 4.154435 14 H 4.421415 3.732170 3.702085 4.805967 3.553751 11 12 13 14 11 H 0.000000 12 N 5.041464 0.000000 13 H 4.776399 1.020433 0.000000 14 H 4.904881 1.017112 1.657236 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8571289 1.1203876 1.0337570 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 305.3863902665 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 305.3818554450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.745151 0.373805 -0.537146 2 N 2 1.830 1.100 3.358992 -0.189074 0.420898 3 O 3 1.750 1.100 0.292090 -0.463384 0.014452 4 S 4 2.018 1.100 -1.065826 0.012659 -0.408232 5 C 5 1.925 1.100 -2.209810 -1.180382 0.313931 6 H 6 1.443 1.100 -2.004392 -2.144652 -0.154686 7 H 7 1.443 1.100 -2.017585 -1.249195 1.388708 8 H 8 1.443 1.100 -3.239390 -0.875516 0.120844 9 H 9 1.443 1.100 2.710639 -0.121252 -1.509344 10 H 10 1.443 1.100 2.238278 1.341156 -0.476975 11 H 11 1.443 1.100 3.293364 0.392757 1.260224 12 N 12 1.830 1.100 -1.604576 1.328404 0.517856 13 H 13 1.443 1.100 -1.406944 1.203985 1.511207 14 H 14 1.443 1.100 -1.149043 2.179022 0.196209 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00602 SCF Done: E(RwB97XD) = -663.758860343 A.U. after 10 cycles Convg = 0.4912D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 5.22D-11 2.22D-07 XBig12= 1.18D-01 8.65D-02. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 5.22D-11 2.22D-07 XBig12= 2.91D-02 6.59D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 5.22D-11 2.22D-07 XBig12= 9.48D-04 5.52D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 5.22D-11 2.22D-07 XBig12= 1.22D-05 6.26D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 35 vectors produced by pass 4 Test12= 5.22D-11 2.22D-07 XBig12= 7.00D-08 5.64D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 12 vectors produced by pass 5 Test12= 5.22D-11 2.22D-07 XBig12= 2.32D-10 3.73D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 203 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002069971 0.000256514 0.000191317 2 7 0.003282498 0.000744012 -0.000100061 3 8 -0.001181026 -0.000821030 -0.000336518 4 16 -0.002204138 -0.000550459 0.000005662 5 6 -0.001503504 0.000385955 0.000000234 6 1 -0.000158437 0.000015184 0.000021013 7 1 -0.000159051 0.000042748 0.000008054 8 1 -0.000107296 0.000077242 -0.000033163 9 1 0.000194989 0.000035944 0.000007181 10 1 0.000090017 -0.000048309 0.000047538 11 1 0.000208870 0.000030571 0.000007035 12 7 -0.000484352 -0.000121329 0.000131030 13 1 -0.000054862 -0.000029844 0.000022765 14 1 0.000006322 -0.000017199 0.000027913 ------------------------------------------------------------------- Cartesian Forces: Max 0.003282498 RMS 0.000785564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 10.71088 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.754035 0.374882 -0.536320 2 7 0 3.371217 -0.186332 0.420567 3 8 0 0.288243 -0.466103 0.013370 4 16 0 -1.069437 0.011780 -0.408241 5 6 0 -2.216265 -1.178736 0.313921 6 1 0 -2.012544 -2.143870 -0.153651 7 1 0 -2.025746 -1.247061 1.389035 8 1 0 -3.244883 -0.871604 0.119236 9 1 0 2.720773 -0.119412 -1.508965 10 1 0 2.242519 1.339641 -0.474426 11 1 0 3.304125 0.394349 1.260588 12 7 0 -1.606298 1.327992 0.518375 13 1 0 -1.409714 1.202528 1.511819 14 1 0 -1.148859 2.177971 0.197715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269452 0.000000 3 O 2.662620 3.122309 0.000000 4 S 3.842810 4.521679 1.499807 0.000000 5 C 5.276412 5.675932 2.621209 1.803902 0.000000 6 H 5.404705 5.757306 2.852441 2.366663 1.091609 7 H 5.402222 5.584827 2.803016 2.393619 1.094000 8 H 6.162021 6.658316 3.557895 2.406484 1.091002 9 H 1.091545 2.037314 2.890484 3.948986 5.368373 10 H 1.093727 2.098467 2.705152 3.568843 5.181165 11 H 1.879324 1.023390 3.375126 4.696742 5.817687 12 N 4.586208 5.203691 2.657648 1.696836 2.587961 13 H 4.713457 5.096770 2.812958 2.284798 2.784942 14 H 4.361481 5.105945 3.015024 2.250750 3.524251 6 7 8 9 10 6 H 0.000000 7 H 1.784467 0.000000 8 H 1.792146 1.799903 0.000000 9 H 5.323495 5.674455 6.229436 0.000000 10 H 5.508476 5.327439 5.945890 1.851440 0.000000 11 H 6.058845 5.578374 6.767187 2.876573 2.242957 12 N 3.559562 2.750433 2.771731 4.992858 3.974819 13 H 3.786235 2.528845 3.099864 5.285223 4.159660 14 H 4.421281 3.730821 3.701268 4.812980 3.557529 11 12 13 14 11 H 0.000000 12 N 5.053199 0.000000 13 H 4.789211 1.020450 0.000000 14 H 4.913254 1.017123 1.657228 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8621538 1.1139055 1.0283361 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 305.0874764196 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 305.0829519402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.754035 0.374882 -0.536320 2 N 2 1.830 1.100 3.371217 -0.186332 0.420567 3 O 3 1.750 1.100 0.288243 -0.466103 0.013370 4 S 4 2.018 1.100 -1.069437 0.011780 -0.408241 5 C 5 1.925 1.100 -2.216265 -1.178736 0.313921 6 H 6 1.443 1.100 -2.012544 -2.143870 -0.153651 7 H 7 1.443 1.100 -2.025746 -1.247061 1.389035 8 H 8 1.443 1.100 -3.244883 -0.871604 0.119236 9 H 9 1.443 1.100 2.720773 -0.119412 -1.508965 10 H 10 1.443 1.100 2.242519 1.339641 -0.474426 11 H 11 1.443 1.100 3.304125 0.394349 1.260588 12 N 12 1.830 1.100 -1.606298 1.327992 0.518375 13 H 13 1.443 1.100 -1.409714 1.202528 1.511819 14 H 14 1.443 1.100 -1.148859 2.177971 0.197715 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00602 SCF Done: E(RwB97XD) = -663.759038780 A.U. after 10 cycles Convg = 0.4769D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001959262 0.000241273 0.000195446 2 7 0.003146780 0.000709798 -0.000087261 3 8 -0.001148704 -0.000807480 -0.000319278 4 16 -0.002131693 -0.000509562 -0.000013297 5 6 -0.001415675 0.000361424 -0.000006275 6 1 -0.000151778 0.000017164 0.000018899 7 1 -0.000150502 0.000038554 0.000005438 8 1 -0.000097243 0.000071383 -0.000027552 9 1 0.000186599 0.000034556 0.000006462 10 1 0.000085033 -0.000033487 0.000047509 11 1 0.000200734 0.000028358 0.000006878 12 7 -0.000433211 -0.000103910 0.000135253 13 1 -0.000049528 -0.000026956 0.000009635 14 1 -0.000000075 -0.000021116 0.000028145 ------------------------------------------------------------------- Cartesian Forces: Max 0.003146780 RMS 0.000751716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 10.84478 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.762901 0.375983 -0.535432 2 7 0 3.383453 -0.183602 0.420257 3 8 0 0.284324 -0.468882 0.012281 4 16 0 -1.073081 0.010927 -0.408279 5 6 0 -2.222647 -1.177112 0.313891 6 1 0 -2.020663 -2.143060 -0.152741 7 1 0 -2.033711 -1.245039 1.389311 8 1 0 -3.250328 -0.867740 0.117777 9 1 0 2.730810 -0.117538 -1.508530 10 1 0 2.246895 1.338236 -0.471802 11 1 0 3.315001 0.395931 1.260978 12 7 0 -1.607958 1.327593 0.518907 13 1 0 -1.412242 1.201118 1.512395 14 1 0 -1.148797 2.176974 0.199126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269473 0.000000 3 O 2.675281 3.138858 0.000000 4 S 3.855410 4.537071 1.499879 0.000000 5 C 5.290476 5.694448 2.622492 1.804015 0.000000 6 H 5.419825 5.776874 2.853606 2.367038 1.091603 7 H 5.416626 5.604586 2.805694 2.394074 1.094002 8 H 6.175147 6.675821 3.558649 2.406074 1.091008 9 H 1.091564 2.037284 2.901999 3.961898 5.383368 10 H 1.093729 2.098458 2.711402 3.576035 5.188555 11 H 1.879442 1.023404 3.390007 4.710617 5.834123 12 N 4.595824 5.216093 2.657955 1.696873 2.587165 13 H 4.722950 5.109687 2.813819 2.284858 2.783729 14 H 4.368584 5.114930 3.014847 2.250874 3.523666 6 7 8 9 10 6 H 0.000000 7 H 1.784527 0.000000 8 H 1.792120 1.799808 0.000000 9 H 5.340168 5.689411 6.243531 0.000000 10 H 5.516636 5.334852 5.952595 1.851555 0.000000 11 H 6.075721 5.596247 6.782869 2.876648 2.243060 12 N 3.559054 2.749055 2.770879 5.002380 3.980140 13 H 3.785020 2.526867 3.098982 5.294310 4.164748 14 H 4.421160 3.729582 3.700450 4.819981 3.561509 11 12 13 14 11 H 0.000000 12 N 5.064997 0.000000 13 H 4.801912 1.020450 0.000000 14 H 4.921904 1.017122 1.657219 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8669239 1.1074905 1.0229578 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 304.7909925887 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 304.7864786720 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.762901 0.375983 -0.535432 2 N 2 1.830 1.100 3.383453 -0.183602 0.420257 3 O 3 1.750 1.100 0.284324 -0.468882 0.012281 4 S 4 2.018 1.100 -1.073081 0.010927 -0.408279 5 C 5 1.925 1.100 -2.222647 -1.177112 0.313891 6 H 6 1.443 1.100 -2.020663 -2.143060 -0.152741 7 H 7 1.443 1.100 -2.033711 -1.245039 1.389311 8 H 8 1.443 1.100 -3.250328 -0.867740 0.117777 9 H 9 1.443 1.100 2.730810 -0.117538 -1.508530 10 H 10 1.443 1.100 2.246895 1.338236 -0.471802 11 H 11 1.443 1.100 3.315001 0.395931 1.260978 12 N 12 1.830 1.100 -1.607958 1.327593 0.518907 13 H 13 1.443 1.100 -1.412242 1.201118 1.512395 14 H 14 1.443 1.100 -1.148797 2.176974 0.199126 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00602 SCF Done: E(RwB97XD) = -663.759208717 A.U. after 10 cycles Convg = 0.4997D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001865904 0.000239752 0.000203387 2 7 0.002992216 0.000678134 -0.000082066 3 8 -0.001110052 -0.000781235 -0.000310941 4 16 -0.002043210 -0.000476881 -0.000024218 5 6 -0.001343429 0.000336519 -0.000009125 6 1 -0.000142970 0.000016024 0.000014844 7 1 -0.000138117 0.000036190 0.000001704 8 1 -0.000093355 0.000065353 -0.000024678 9 1 0.000171805 0.000034381 0.000010691 10 1 0.000081446 -0.000040073 0.000048251 11 1 0.000192983 0.000025803 0.000005018 12 7 -0.000392948 -0.000090216 0.000132651 13 1 -0.000042584 -0.000023500 0.000009623 14 1 0.000002310 -0.000020251 0.000024860 ------------------------------------------------------------------- Cartesian Forces: Max 0.002992216 RMS 0.000716777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 10.97868 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.771731 0.377110 -0.534460 2 7 0 3.395701 -0.180875 0.419961 3 8 0 0.280353 -0.471702 0.011161 4 16 0 -1.076754 0.010086 -0.408338 5 6 0 -2.229008 -1.175525 0.313832 6 1 0 -2.028738 -2.142233 -0.151958 7 1 0 -2.041501 -1.243108 1.389520 8 1 0 -3.255789 -0.863974 0.116415 9 1 0 2.740632 -0.115631 -1.507998 10 1 0 2.251202 1.336796 -0.468997 11 1 0 3.325984 0.397491 1.261394 12 7 0 -1.609521 1.327236 0.519454 13 1 0 -1.414535 1.199774 1.512962 14 1 0 -1.148601 2.175966 0.200467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269491 0.000000 3 O 2.687964 3.155486 0.000000 4 S 3.868004 4.552517 1.499947 0.000000 5 C 5.304495 5.712964 2.623714 1.804132 0.000000 6 H 5.434878 5.796427 2.854678 2.367379 1.091601 7 H 5.430839 5.624193 2.808193 2.394478 1.093998 8 H 6.188289 6.693361 3.559390 2.405730 1.091016 9 H 1.091575 2.037254 2.913349 3.974606 5.398126 10 H 1.093725 2.098440 2.717621 3.583174 5.195851 11 H 1.879549 1.023414 3.405062 4.724637 5.850658 12 N 4.605307 5.228437 2.658226 1.696915 2.586476 13 H 4.732181 5.122423 2.814585 2.284918 2.782684 14 H 4.375501 5.123823 3.014613 2.250964 3.523155 6 7 8 9 10 6 H 0.000000 7 H 1.784585 0.000000 8 H 1.792101 1.799731 0.000000 9 H 5.356571 5.703999 6.257459 0.000000 10 H 5.524677 5.342031 5.959282 1.851651 0.000000 11 H 6.092685 5.614079 6.798677 2.876711 2.243146 12 N 3.558617 2.747779 2.770205 5.011612 3.985262 13 H 3.783942 2.525074 3.098325 5.303009 4.169480 14 H 4.421050 3.728429 3.699802 4.826635 3.565256 11 12 13 14 11 H 0.000000 12 N 5.076822 0.000000 13 H 4.814506 1.020453 0.000000 14 H 4.930564 1.017124 1.657201 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8714650 1.1011466 1.0176228 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 304.4969436778 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 304.4924404175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.771731 0.377110 -0.534460 2 N 2 1.830 1.100 3.395701 -0.180875 0.419961 3 O 3 1.750 1.100 0.280353 -0.471702 0.011161 4 S 4 2.018 1.100 -1.076754 0.010086 -0.408338 5 C 5 1.925 1.100 -2.229008 -1.175525 0.313832 6 H 6 1.443 1.100 -2.028738 -2.142233 -0.151958 7 H 7 1.443 1.100 -2.041501 -1.243108 1.389520 8 H 8 1.443 1.100 -3.255789 -0.863974 0.116415 9 H 9 1.443 1.100 2.740632 -0.115631 -1.507998 10 H 10 1.443 1.100 2.251202 1.336796 -0.468997 11 H 11 1.443 1.100 3.325984 0.397491 1.261394 12 N 12 1.830 1.100 -1.609521 1.327236 0.519454 13 H 13 1.443 1.100 -1.414535 1.199774 1.512962 14 H 14 1.443 1.100 -1.148601 2.175966 0.200467 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00602 SCF Done: E(RwB97XD) = -663.759370247 A.U. after 10 cycles Convg = 0.4955D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001744951 0.000224598 0.000214564 2 7 0.002850698 0.000643602 -0.000074265 3 8 -0.001048498 -0.000746360 -0.000307909 4 16 -0.001961556 -0.000444878 -0.000035500 5 6 -0.001269743 0.000315013 -0.000014607 6 1 -0.000136087 0.000016510 0.000012579 7 1 -0.000129471 0.000032012 0.000001914 8 1 -0.000087396 0.000061498 -0.000021304 9 1 0.000161156 0.000032741 0.000009655 10 1 0.000079882 -0.000038791 0.000048416 11 1 0.000185153 0.000024081 0.000006294 12 7 -0.000354609 -0.000077973 0.000129063 13 1 -0.000036417 -0.000022324 0.000008331 14 1 0.000001936 -0.000019731 0.000022770 ------------------------------------------------------------------- Cartesian Forces: Max 0.002850698 RMS 0.000680852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 11.11258 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.780441 0.378197 -0.533366 2 7 0 3.408022 -0.178148 0.419681 3 8 0 0.276388 -0.474509 0.009961 4 16 0 -1.080458 0.009255 -0.408418 5 6 0 -2.235354 -1.173954 0.313756 6 1 0 -2.036850 -2.141380 -0.151292 7 1 0 -2.049188 -1.241288 1.389690 8 1 0 -3.261239 -0.860199 0.115148 9 1 0 2.750192 -0.113750 -1.507348 10 1 0 2.255442 1.335308 -0.465992 11 1 0 3.337167 0.399044 1.261837 12 7 0 -1.611019 1.326896 0.520020 13 1 0 -1.416598 1.198460 1.513515 14 1 0 -1.148392 2.174964 0.201742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269517 0.000000 3 O 2.700480 3.172196 0.000000 4 S 3.880499 4.568076 1.500034 0.000000 5 C 5.318363 5.731538 2.624950 1.804246 0.000000 6 H 5.449820 5.816091 2.855789 2.367706 1.091598 7 H 5.444832 5.643786 2.810678 2.394889 1.093995 8 H 6.201297 6.710959 3.560144 2.405385 1.091021 9 H 1.091589 2.037235 2.924394 3.987061 5.412589 10 H 1.093721 2.098429 2.723714 3.590259 5.203042 11 H 1.879663 1.023425 3.420329 4.738892 5.867381 12 N 4.614604 5.240801 2.658482 1.696959 2.585844 13 H 4.741065 5.135025 2.815263 2.284957 2.781749 14 H 4.382292 5.132791 3.014380 2.251045 3.522681 6 7 8 9 10 6 H 0.000000 7 H 1.784641 0.000000 8 H 1.792078 1.799654 0.000000 9 H 5.372703 5.718236 6.271123 0.000000 10 H 5.532645 5.349041 5.965881 1.851747 0.000000 11 H 6.109889 5.632038 6.814657 2.876783 2.243237 12 N 3.558220 2.746614 2.769572 5.020542 3.990214 13 H 3.782965 2.523465 3.097774 5.311276 4.173854 14 H 4.420952 3.727390 3.699166 4.833028 3.568890 11 12 13 14 11 H 0.000000 12 N 5.088786 0.000000 13 H 4.827079 1.020455 0.000000 14 H 4.939426 1.017125 1.657180 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8759897 1.0948668 1.0123306 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 304.2051087484 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 304.2006162531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.780441 0.378197 -0.533366 2 N 2 1.830 1.100 3.408022 -0.178148 0.419681 3 O 3 1.750 1.100 0.276388 -0.474509 0.009961 4 S 4 2.018 1.100 -1.080458 0.009255 -0.408418 5 C 5 1.925 1.100 -2.235354 -1.173954 0.313756 6 H 6 1.443 1.100 -2.036850 -2.141380 -0.151292 7 H 7 1.443 1.100 -2.049188 -1.241288 1.389690 8 H 8 1.443 1.100 -3.261239 -0.860199 0.115148 9 H 9 1.443 1.100 2.750192 -0.113750 -1.507348 10 H 10 1.443 1.100 2.255442 1.335308 -0.465992 11 H 11 1.443 1.100 3.337167 0.399044 1.261837 12 N 12 1.830 1.100 -1.611019 1.326896 0.520020 13 H 13 1.443 1.100 -1.416598 1.198460 1.513515 14 H 14 1.443 1.100 -1.148392 2.174964 0.201742 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00602 SCF Done: E(RwB97XD) = -663.759522983 A.U. after 10 cycles Convg = 0.4866D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001610323 0.000196884 0.000232441 2 7 0.002710988 0.000614212 -0.000072079 3 8 -0.000982077 -0.000700551 -0.000311382 4 16 -0.001865706 -0.000412290 -0.000046314 5 6 -0.001194955 0.000293895 -0.000016195 6 1 -0.000129135 0.000016330 0.000010253 7 1 -0.000120525 0.000028890 0.000001267 8 1 -0.000082183 0.000058338 -0.000018827 9 1 0.000146220 0.000029905 0.000011877 10 1 0.000076741 -0.000038087 0.000048470 11 1 0.000178145 0.000022746 0.000006149 12 7 -0.000319267 -0.000071293 0.000125655 13 1 -0.000031108 -0.000020643 0.000008378 14 1 0.000002539 -0.000018336 0.000020308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002710988 RMS 0.000643094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 11.24648 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.788921 0.379183 -0.532101 2 7 0 3.420477 -0.175389 0.419400 3 8 0 0.272448 -0.477286 0.008658 4 16 0 -1.084182 0.008438 -0.408525 5 6 0 -2.241686 -1.172390 0.313666 6 1 0 -2.045012 -2.140500 -0.150731 7 1 0 -2.056787 -1.239550 1.389825 8 1 0 -3.266675 -0.856390 0.113957 9 1 0 2.759196 -0.112045 -1.506472 10 1 0 2.259564 1.333740 -0.462757 11 1 0 3.348762 0.400700 1.262249 12 7 0 -1.612448 1.326564 0.520609 13 1 0 -1.418468 1.197161 1.514068 14 1 0 -1.148151 2.173961 0.202975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269553 0.000000 3 O 2.712673 3.189034 0.000000 4 S 3.892769 4.583798 1.500138 0.000000 5 C 5.331951 5.750242 2.626227 1.804364 0.000000 6 H 5.464536 5.835948 2.856975 2.368035 1.091596 7 H 5.458478 5.663443 2.813184 2.395308 1.093991 8 H 6.214039 6.728675 3.560927 2.405035 1.091028 9 H 1.091599 2.037226 2.934780 3.998944 5.426422 10 H 1.093713 2.098425 2.729593 3.597221 5.210064 11 H 1.879781 1.023434 3.435994 4.753561 5.884516 12 N 4.623611 5.253232 2.658722 1.697000 2.585253 13 H 4.749528 5.147580 2.815889 2.284989 2.780903 14 H 4.388861 5.141852 3.014129 2.251114 3.522234 6 7 8 9 10 6 H 0.000000 7 H 1.784702 0.000000 8 H 1.792054 1.799578 0.000000 9 H 5.388235 5.731797 6.284183 0.000000 10 H 5.540494 5.355816 5.972318 1.851828 0.000000 11 H 6.127561 5.650368 6.831021 2.876859 2.243337 12 N 3.557856 2.745526 2.768956 5.028909 3.994939 13 H 3.782075 2.521993 3.097297 5.318887 4.177847 14 H 4.420864 3.726432 3.698526 4.838945 3.572351 11 12 13 14 11 H 0.000000 12 N 5.101064 0.000000 13 H 4.839860 1.020458 0.000000 14 H 4.948610 1.017126 1.657159 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8806698 1.0886578 1.0070878 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 303.9165285903 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 303.9120468817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.788921 0.379183 -0.532101 2 N 2 1.830 1.100 3.420477 -0.175389 0.419400 3 O 3 1.750 1.100 0.272448 -0.477286 0.008658 4 S 4 2.018 1.100 -1.084182 0.008438 -0.408525 5 C 5 1.925 1.100 -2.241686 -1.172390 0.313666 6 H 6 1.443 1.100 -2.045012 -2.140500 -0.150731 7 H 7 1.443 1.100 -2.056787 -1.239550 1.389825 8 H 8 1.443 1.100 -3.266675 -0.856390 0.113957 9 H 9 1.443 1.100 2.759196 -0.112045 -1.506472 10 H 10 1.443 1.100 2.259564 1.333740 -0.462757 11 H 11 1.443 1.100 3.348762 0.400700 1.262249 12 N 12 1.830 1.100 -1.612448 1.326564 0.520609 13 H 13 1.443 1.100 -1.418468 1.197161 1.514068 14 H 14 1.443 1.100 -1.148151 2.173961 0.202975 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00602 SCF Done: E(RwB97XD) = -663.759666771 A.U. after 10 cycles Convg = 0.4854D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001478883 0.000164677 0.000256948 2 7 0.002569962 0.000590581 -0.000081908 3 8 -0.000929819 -0.000657423 -0.000311825 4 16 -0.001757803 -0.000377628 -0.000057912 5 6 -0.001115891 0.000274309 -0.000016835 6 1 -0.000121797 0.000016110 0.000008414 7 1 -0.000111620 0.000025715 0.000000999 8 1 -0.000076058 0.000055345 -0.000016558 9 1 0.000128392 0.000024047 0.000014298 10 1 0.000070914 -0.000037752 0.000049583 11 1 0.000173952 0.000024522 0.000006105 12 7 -0.000285747 -0.000066063 0.000122372 13 1 -0.000026281 -0.000019248 0.000007954 14 1 0.000002913 -0.000017191 0.000018366 ------------------------------------------------------------------- Cartesian Forces: Max 0.002569962 RMS 0.000605299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 11.38038 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.797141 0.380062 -0.530666 2 7 0 3.433074 -0.172575 0.419091 3 8 0 0.268493 -0.480077 0.007290 4 16 0 -1.087914 0.007646 -0.408665 5 6 0 -2.247972 -1.170831 0.313560 6 1 0 -2.053177 -2.139589 -0.150271 7 1 0 -2.064245 -1.237886 1.389922 8 1 0 -3.272073 -0.852568 0.112857 9 1 0 2.767483 -0.110596 -1.505332 10 1 0 2.263560 1.332104 -0.459293 11 1 0 3.360900 0.402543 1.262574 12 7 0 -1.613805 1.326241 0.521218 13 1 0 -1.420150 1.195869 1.514617 14 1 0 -1.147877 2.172965 0.204175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269589 0.000000 3 O 2.724572 3.206042 0.000000 4 S 3.904770 4.599673 1.500245 0.000000 5 C 5.345199 5.769050 2.627459 1.804481 0.000000 6 H 5.478953 5.855960 2.858139 2.368358 1.091593 7 H 5.471698 5.683126 2.815602 2.395723 1.093987 8 H 6.226464 6.746493 3.561672 2.404684 1.091034 9 H 1.091605 2.037218 2.944400 4.010081 5.439417 10 H 1.093703 2.098423 2.735322 3.604043 5.216887 11 H 1.879903 1.023442 3.452207 4.768745 5.902167 12 N 4.632295 5.265725 2.658938 1.697037 2.584697 13 H 4.757548 5.160097 2.816442 2.285009 2.780125 14 H 4.395186 5.151005 3.013885 2.251172 3.521810 6 7 8 9 10 6 H 0.000000 7 H 1.784765 0.000000 8 H 1.792029 1.799504 0.000000 9 H 5.402940 5.744465 6.296451 0.000000 10 H 5.548185 5.362307 5.978577 1.851897 0.000000 11 H 6.145794 5.669164 6.847882 2.876936 2.243449 12 N 3.557516 2.744501 2.768361 5.036575 3.999424 13 H 3.781250 2.520628 3.096877 5.325713 4.181459 14 H 4.420783 3.725537 3.697892 4.844287 3.575631 11 12 13 14 11 H 0.000000 12 N 5.113757 0.000000 13 H 4.852971 1.020460 0.000000 14 H 4.958192 1.017127 1.657138 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8854952 1.0825316 1.0019026 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 303.6326236198 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 303.6281526676 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.797141 0.380062 -0.530666 2 N 2 1.830 1.100 3.433074 -0.172575 0.419091 3 O 3 1.750 1.100 0.268493 -0.480077 0.007290 4 S 4 2.018 1.100 -1.087914 0.007646 -0.408665 5 C 5 1.925 1.100 -2.247972 -1.170831 0.313560 6 H 6 1.443 1.100 -2.053177 -2.139589 -0.150271 7 H 7 1.443 1.100 -2.064245 -1.237886 1.389922 8 H 8 1.443 1.100 -3.272073 -0.852568 0.112857 9 H 9 1.443 1.100 2.767483 -0.110596 -1.505332 10 H 10 1.443 1.100 2.263560 1.332104 -0.459293 11 H 11 1.443 1.100 3.360900 0.402543 1.262574 12 N 12 1.830 1.100 -1.613805 1.326241 0.521218 13 H 13 1.443 1.100 -1.420150 1.195869 1.514617 14 H 14 1.443 1.100 -1.147877 2.172965 0.204175 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.759802060 A.U. after 10 cycles Convg = 0.5043D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001369381 0.000139236 0.000275736 2 7 0.002433120 0.000569555 -0.000093442 3 8 -0.000896830 -0.000625125 -0.000307466 4 16 -0.001649262 -0.000345685 -0.000066933 5 6 -0.001040684 0.000256746 -0.000018526 6 1 -0.000114136 0.000015692 0.000006622 7 1 -0.000102601 0.000023015 0.000000839 8 1 -0.000070881 0.000051890 -0.000014125 9 1 0.000110422 0.000016967 0.000016852 10 1 0.000063338 -0.000036138 0.000051473 11 1 0.000171310 0.000028003 0.000005588 12 7 -0.000254338 -0.000060290 0.000118962 13 1 -0.000022000 -0.000018044 0.000007629 14 1 0.000003163 -0.000015823 0.000016793 ------------------------------------------------------------------- Cartesian Forces: Max 0.002433120 RMS 0.000570585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 86 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 11.51427 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.805177 0.380885 -0.529103 2 7 0 3.445749 -0.169708 0.418758 3 8 0 0.264476 -0.482931 0.005891 4 16 0 -1.091650 0.006884 -0.408836 5 6 0 -2.254193 -1.169282 0.313437 6 1 0 -2.061289 -2.138647 -0.149910 7 1 0 -2.071506 -1.236292 1.389976 8 1 0 -3.277434 -0.848786 0.111876 9 1 0 2.775107 -0.109396 -1.503953 10 1 0 2.267515 1.330462 -0.455657 11 1 0 3.373535 0.404605 1.262795 12 7 0 -1.615081 1.325935 0.521847 13 1 0 -1.421643 1.194593 1.515162 14 1 0 -1.147568 2.171988 0.205343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269617 0.000000 3 O 2.736340 3.223208 0.000000 4 S 3.916580 4.615635 1.500331 0.000000 5 C 5.358182 5.787883 2.628566 1.804592 0.000000 6 H 5.493115 5.876017 2.859170 2.368658 1.091591 7 H 5.484538 5.702716 2.817810 2.396106 1.093984 8 H 6.238677 6.764356 3.562332 2.404363 1.091039 9 H 1.091609 2.037207 2.953375 4.020524 5.451617 10 H 1.093696 2.098416 2.741092 3.610823 5.223607 11 H 1.880025 1.023450 3.468974 4.784393 5.920281 12 N 4.640721 5.278218 2.659124 1.697070 2.584184 13 H 4.765201 5.172517 2.816910 2.285020 2.779422 14 H 4.401324 5.160199 3.013676 2.251226 3.521419 6 7 8 9 10 6 H 0.000000 7 H 1.784824 0.000000 8 H 1.792004 1.799434 0.000000 9 H 5.416827 5.756246 6.307999 0.000000 10 H 5.555784 5.368583 5.984786 1.851962 0.000000 11 H 6.164510 5.688338 6.865202 2.877013 2.243561 12 N 3.557202 2.743534 2.767834 5.043589 4.003759 13 H 3.780489 2.519364 3.096541 5.331805 4.184790 14 H 4.420708 3.724700 3.697315 4.849101 3.578810 11 12 13 14 11 H 0.000000 12 N 5.126807 0.000000 13 H 4.866365 1.020463 0.000000 14 H 4.968121 1.017128 1.657120 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8903030 1.0764919 0.9967765 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 303.3536680808 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 303.3492078699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.805177 0.380885 -0.529103 2 N 2 1.830 1.100 3.445749 -0.169708 0.418758 3 O 3 1.750 1.100 0.264476 -0.482931 0.005891 4 S 4 2.018 1.100 -1.091650 0.006884 -0.408836 5 C 5 1.925 1.100 -2.254193 -1.169282 0.313437 6 H 6 1.443 1.100 -2.061289 -2.138647 -0.149910 7 H 7 1.443 1.100 -2.071506 -1.236292 1.389976 8 H 8 1.443 1.100 -3.277434 -0.848786 0.111876 9 H 9 1.443 1.100 2.775107 -0.109396 -1.503953 10 H 10 1.443 1.100 2.267515 1.330462 -0.455657 11 H 11 1.443 1.100 3.373535 0.404605 1.262795 12 N 12 1.830 1.100 -1.615081 1.325935 0.521847 13 H 13 1.443 1.100 -1.421643 1.194593 1.515162 14 H 14 1.443 1.100 -1.147568 2.171988 0.205343 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.759929643 A.U. after 10 cycles Convg = 0.5368D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001270048 0.000120744 0.000284293 2 7 0.002306405 0.000548141 -0.000100748 3 8 -0.000860770 -0.000601690 -0.000296128 4 16 -0.001556244 -0.000317636 -0.000073527 5 6 -0.000973508 0.000241588 -0.000021421 6 1 -0.000106965 0.000015296 0.000004927 7 1 -0.000093809 0.000020805 0.000000269 8 1 -0.000067468 0.000048405 -0.000011776 9 1 0.000096559 0.000011368 0.000019011 10 1 0.000058276 -0.000032600 0.000052178 11 1 0.000167850 0.000031079 0.000004521 12 7 -0.000225732 -0.000054054 0.000115573 13 1 -0.000018454 -0.000016914 0.000007394 14 1 0.000003811 -0.000014533 0.000015433 ------------------------------------------------------------------- Cartesian Forces: Max 0.002306405 RMS 0.000539100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 87 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 11.64817 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.813066 0.381674 -0.527444 2 7 0 3.458474 -0.166794 0.418396 3 8 0 0.260399 -0.485854 0.004482 4 16 0 -1.095389 0.006143 -0.409030 5 6 0 -2.260361 -1.167742 0.313294 6 1 0 -2.069361 -2.137671 -0.149657 7 1 0 -2.078567 -1.234775 1.389979 8 1 0 -3.282773 -0.845045 0.111020 9 1 0 2.782179 -0.108401 -1.502375 10 1 0 2.271484 1.328853 -0.451888 11 1 0 3.386591 0.406875 1.262912 12 7 0 -1.616279 1.325648 0.522491 13 1 0 -1.422975 1.193329 1.515705 14 1 0 -1.147198 2.171022 0.206488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269638 0.000000 3 O 2.748028 3.240495 0.000000 4 S 3.928239 4.631653 1.500405 0.000000 5 C 5.370959 5.806722 2.629557 1.804694 0.000000 6 H 5.507078 5.896100 2.860077 2.368930 1.091589 7 H 5.497044 5.722183 2.819796 2.396445 1.093980 8 H 6.250739 6.782250 3.562926 2.404085 1.091043 9 H 1.091613 2.037191 2.961835 4.030392 5.463156 10 H 1.093695 2.098404 2.746980 3.617628 5.230307 11 H 1.880143 1.023460 3.486213 4.800429 5.938793 12 N 4.648930 5.290684 2.659284 1.697101 2.583719 13 H 4.772556 5.184840 2.817303 2.285023 2.778788 14 H 4.407280 5.169381 3.013490 2.251277 3.521063 6 7 8 9 10 6 H 0.000000 7 H 1.784876 0.000000 8 H 1.791983 1.799372 0.000000 9 H 5.430030 5.767260 6.318967 0.000000 10 H 5.563368 5.374720 5.991033 1.852035 0.000000 11 H 6.183645 5.707812 6.882919 2.877088 2.243668 12 N 3.556915 2.742629 2.767385 5.050051 4.008008 13 H 3.779788 2.518193 3.096281 5.337287 4.187938 14 H 4.420639 3.723916 3.696817 4.853451 3.581912 11 12 13 14 11 H 0.000000 12 N 5.140143 0.000000 13 H 4.879994 1.020465 0.000000 14 H 4.978302 1.017129 1.657102 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8950656 1.0705339 0.9917058 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 303.0789283070 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 303.0744788430 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.813066 0.381674 -0.527444 2 N 2 1.830 1.100 3.458474 -0.166794 0.418396 3 O 3 1.750 1.100 0.260399 -0.485854 0.004482 4 S 4 2.018 1.100 -1.095389 0.006143 -0.409030 5 C 5 1.925 1.100 -2.260361 -1.167742 0.313294 6 H 6 1.443 1.100 -2.069361 -2.137671 -0.149657 7 H 7 1.443 1.100 -2.078567 -1.234775 1.389979 8 H 8 1.443 1.100 -3.282773 -0.845045 0.111020 9 H 9 1.443 1.100 2.782179 -0.108401 -1.502375 10 H 10 1.443 1.100 2.271484 1.328853 -0.451888 11 H 11 1.443 1.100 3.386591 0.406875 1.262912 12 N 12 1.830 1.100 -1.616279 1.325648 0.522491 13 H 13 1.443 1.100 -1.422975 1.193329 1.515705 14 H 14 1.443 1.100 -1.147198 2.171022 0.206488 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.760050216 A.U. after 10 cycles Convg = 0.5645D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001168259 0.000101916 0.000288167 2 7 0.002196278 0.000527624 -0.000104763 3 8 -0.000819983 -0.000578639 -0.000282809 4 16 -0.001474371 -0.000292271 -0.000077967 5 6 -0.000911511 0.000228044 -0.000024478 6 1 -0.000100760 0.000015154 0.000003354 7 1 -0.000086754 0.000018286 0.000000253 8 1 -0.000063787 0.000045463 -0.000009750 9 1 0.000085733 0.000008257 0.000020571 10 1 0.000054802 -0.000029206 0.000051217 11 1 0.000163448 0.000032704 0.000002855 12 7 -0.000200193 -0.000047557 0.000111963 13 1 -0.000015566 -0.000015798 0.000006981 14 1 0.000004405 -0.000013977 0.000014404 ------------------------------------------------------------------- Cartesian Forces: Max 0.002196278 RMS 0.000510126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 88 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 11.78207 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820730 0.382385 -0.525668 2 7 0 3.471298 -0.163821 0.417986 3 8 0 0.256290 -0.488812 0.003060 4 16 0 -1.099128 0.005423 -0.409244 5 6 0 -2.266473 -1.166210 0.313129 6 1 0 -2.077397 -2.136659 -0.149517 7 1 0 -2.085464 -1.233349 1.389937 8 1 0 -3.288082 -0.841327 0.110266 9 1 0 2.788686 -0.107615 -1.500602 10 1 0 2.275325 1.327199 -0.447947 11 1 0 3.400065 0.409334 1.262918 12 7 0 -1.617405 1.325380 0.523150 13 1 0 -1.424166 1.192077 1.516246 14 1 0 -1.146762 2.170060 0.207613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269670 0.000000 3 O 2.759509 3.257923 0.000000 4 S 3.939663 4.647768 1.500473 0.000000 5 C 5.383434 5.825616 2.630465 1.804783 0.000000 6 H 5.520754 5.916263 2.860904 2.369174 1.091587 7 H 5.509163 5.741618 2.821626 2.396761 1.093978 8 H 6.262544 6.800215 3.563471 2.403829 1.091048 9 H 1.091615 2.037178 2.969737 4.039670 5.474018 10 H 1.093700 2.098411 2.752782 3.624297 5.236818 11 H 1.880264 1.023471 3.503888 4.816846 5.957692 12 N 4.656855 5.303176 2.659421 1.697131 2.583296 13 H 4.779556 5.197134 2.817633 2.285019 2.778218 14 H 4.412990 5.178584 3.013304 2.251319 3.520737 6 7 8 9 10 6 H 0.000000 7 H 1.784924 0.000000 8 H 1.791962 1.799313 0.000000 9 H 5.442537 5.777528 6.329323 0.000000 10 H 5.570778 5.380586 5.997133 1.852110 0.000000 11 H 6.203197 5.727615 6.901020 2.877162 2.243786 12 N 3.556654 2.741804 2.766994 5.055955 4.012030 13 H 3.779149 2.517133 3.096078 5.342162 4.190770 14 H 4.420572 3.723203 3.696374 4.857319 3.584809 11 12 13 14 11 H 0.000000 12 N 5.153776 0.000000 13 H 4.893881 1.020467 0.000000 14 H 4.988734 1.017130 1.657083 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.8999008 1.0646603 0.9866933 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 302.8086785069 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 302.8042397376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.820730 0.382385 -0.525668 2 N 2 1.830 1.100 3.471298 -0.163821 0.417986 3 O 3 1.750 1.100 0.256290 -0.488812 0.003060 4 S 4 2.018 1.100 -1.099128 0.005423 -0.409244 5 C 5 1.925 1.100 -2.266473 -1.166210 0.313129 6 H 6 1.443 1.100 -2.077397 -2.136659 -0.149517 7 H 7 1.443 1.100 -2.085464 -1.233349 1.389937 8 H 8 1.443 1.100 -3.288082 -0.841327 0.110266 9 H 9 1.443 1.100 2.788686 -0.107615 -1.500602 10 H 10 1.443 1.100 2.275325 1.327199 -0.447947 11 H 11 1.443 1.100 3.400065 0.409334 1.262918 12 N 12 1.830 1.100 -1.617405 1.325380 0.523150 13 H 13 1.443 1.100 -1.424166 1.192077 1.516246 14 H 14 1.443 1.100 -1.146762 2.170060 0.207613 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.760164168 A.U. after 10 cycles Convg = 0.5872D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001067582 0.000077616 0.000299691 2 7 0.002084740 0.000515446 -0.000119603 3 8 -0.000767428 -0.000553780 -0.000269574 4 16 -0.001394431 -0.000266654 -0.000080600 5 6 -0.000857128 0.000213534 -0.000025773 6 1 -0.000095110 0.000014930 0.000001975 7 1 -0.000079687 0.000016380 -0.000000582 8 1 -0.000059717 0.000042972 -0.000008146 9 1 0.000074328 0.000005700 0.000023057 10 1 0.000053046 -0.000029265 0.000050770 11 1 0.000159174 0.000033344 0.000000847 12 7 -0.000177020 -0.000042320 0.000107680 13 1 -0.000013146 -0.000014800 0.000006841 14 1 0.000004799 -0.000013103 0.000013417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002084740 RMS 0.000481531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 89 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 11.91597 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.828093 0.382990 -0.523744 2 7 0 3.484243 -0.160774 0.417499 3 8 0 0.252190 -0.491794 0.001609 4 16 0 -1.102855 0.004720 -0.409471 5 6 0 -2.272555 -1.164680 0.312943 6 1 0 -2.085457 -2.135612 -0.149493 7 1 0 -2.092224 -1.232011 1.389851 8 1 0 -3.293366 -0.837579 0.109606 9 1 0 2.794441 -0.107091 -1.498580 10 1 0 2.279026 1.325494 -0.443792 11 1 0 3.414087 0.412029 1.262772 12 7 0 -1.618458 1.325123 0.523823 13 1 0 -1.425234 1.190835 1.516791 14 1 0 -1.146263 2.169102 0.208726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269705 0.000000 3 O 2.770653 3.275470 0.000000 4 S 3.950760 4.663983 1.500553 0.000000 5 C 5.395548 5.844611 2.631358 1.804876 0.000000 6 H 5.534113 5.936584 2.861742 2.369413 1.091587 7 H 5.520833 5.761076 2.823369 2.397063 1.093975 8 H 6.274009 6.818273 3.564014 2.403590 1.091053 9 H 1.091612 2.037171 2.976844 4.048157 5.484027 10 H 1.093701 2.098419 2.758438 3.630805 5.243139 11 H 1.880392 1.023480 3.522076 4.833742 5.977129 12 N 4.664421 5.315707 2.659552 1.697158 2.582912 13 H 4.786146 5.209438 2.817937 2.285012 2.777706 14 H 4.418396 5.187822 3.013128 2.251356 3.520440 6 7 8 9 10 6 H 0.000000 7 H 1.784971 0.000000 8 H 1.791945 1.799263 0.000000 9 H 5.454204 5.786879 6.338869 0.000000 10 H 5.578045 5.386177 6.003056 1.852170 0.000000 11 H 6.223339 5.747910 6.919626 2.877240 2.243913 12 N 3.556421 2.741057 2.766617 5.061129 4.015801 13 H 3.778577 2.516182 3.095892 5.346282 4.193276 14 H 4.420517 3.722562 3.695944 4.860566 3.587487 11 12 13 14 11 H 0.000000 12 N 5.167813 0.000000 13 H 4.908165 1.020468 0.000000 14 H 4.999511 1.017131 1.657066 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9049526 1.0588767 0.9817438 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 302.5429347041 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 302.5385065187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.828093 0.382990 -0.523744 2 N 2 1.830 1.100 3.484243 -0.160774 0.417499 3 O 3 1.750 1.100 0.252190 -0.491794 0.001609 4 S 4 2.018 1.100 -1.102855 0.004720 -0.409471 5 C 5 1.925 1.100 -2.272555 -1.164680 0.312943 6 H 6 1.443 1.100 -2.085457 -2.135612 -0.149493 7 H 7 1.443 1.100 -2.092224 -1.232011 1.389851 8 H 8 1.443 1.100 -3.293366 -0.837579 0.109606 9 H 9 1.443 1.100 2.794441 -0.107091 -1.498580 10 H 10 1.443 1.100 2.279026 1.325494 -0.443792 11 H 11 1.443 1.100 3.414087 0.412029 1.262772 12 N 12 1.830 1.100 -1.618458 1.325123 0.523823 13 H 13 1.443 1.100 -1.425234 1.190835 1.516791 14 H 14 1.443 1.100 -1.146263 2.169102 0.208726 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.760271497 A.U. after 10 cycles Convg = 0.6211D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000966690 0.000049641 0.000314332 2 7 0.001971184 0.000500792 -0.000137444 3 8 -0.000713305 -0.000522576 -0.000259877 4 16 -0.001308700 -0.000243912 -0.000081440 5 6 -0.000800985 0.000201097 -0.000027454 6 1 -0.000089624 0.000015155 0.000000804 7 1 -0.000073528 0.000014252 -0.000000793 8 1 -0.000054988 0.000040639 -0.000006653 9 1 0.000062304 0.000001521 0.000025798 10 1 0.000047410 -0.000027453 0.000051579 11 1 0.000155091 0.000035307 -0.000001395 12 7 -0.000155659 -0.000038410 0.000103438 13 1 -0.000011151 -0.000013767 0.000006623 14 1 0.000005260 -0.000012287 0.000012483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001971184 RMS 0.000452328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 90 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 12.04986 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.835094 0.383451 -0.521639 2 7 0 3.497330 -0.157649 0.416927 3 8 0 0.248124 -0.494770 0.000102 4 16 0 -1.106564 0.004035 -0.409713 5 6 0 -2.278595 -1.163146 0.312742 6 1 0 -2.093540 -2.134523 -0.149579 7 1 0 -2.098862 -1.230760 1.389729 8 1 0 -3.298608 -0.833779 0.109029 9 1 0 2.799333 -0.106898 -1.496258 10 1 0 2.282474 1.323681 -0.439360 11 1 0 3.428723 0.414990 1.262452 12 7 0 -1.619441 1.324872 0.524513 13 1 0 -1.426196 1.189593 1.517344 14 1 0 -1.145704 2.168144 0.209837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269746 0.000000 3 O 2.781348 3.293134 0.000000 4 S 3.961457 4.680311 1.500644 0.000000 5 C 5.407214 5.863718 2.632257 1.804968 0.000000 6 H 5.547076 5.957079 2.862619 2.369646 1.091586 7 H 5.531991 5.780595 2.825082 2.397367 1.093973 8 H 6.285037 6.836427 3.564562 2.403349 1.091058 9 H 1.091607 2.037169 2.982985 4.055726 5.493040 10 H 1.093705 2.098438 2.763778 3.637021 5.249125 11 H 1.880524 1.023491 3.540819 4.851169 5.997161 12 N 4.671572 5.328301 2.659681 1.697183 2.582549 13 H 4.792275 5.221789 2.818235 2.285008 2.777234 14 H 4.423452 5.197111 3.012948 2.251387 3.520160 6 7 8 9 10 6 H 0.000000 7 H 1.785016 0.000000 8 H 1.791926 1.799216 0.000000 9 H 5.464889 5.795196 6.347455 0.000000 10 H 5.585038 5.391367 6.008647 1.852224 0.000000 11 H 6.244136 5.768785 6.938789 2.877322 2.244052 12 N 3.556203 2.740383 2.766225 5.065476 4.019203 13 H 3.778059 2.515329 3.095693 5.349559 4.195343 14 H 4.420466 3.721990 3.695498 4.863116 3.589843 11 12 13 14 11 H 0.000000 12 N 5.182316 0.000000 13 H 4.922927 1.020469 0.000000 14 H 5.010681 1.017132 1.657049 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9103462 1.0531909 0.9768651 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 302.2826156336 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 302.2781978371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.835094 0.383451 -0.521639 2 N 2 1.830 1.100 3.497330 -0.157649 0.416927 3 O 3 1.750 1.100 0.248124 -0.494770 0.000102 4 S 4 2.018 1.100 -1.106564 0.004035 -0.409713 5 C 5 1.925 1.100 -2.278595 -1.163146 0.312742 6 H 6 1.443 1.100 -2.093540 -2.134523 -0.149579 7 H 7 1.443 1.100 -2.098862 -1.230760 1.389729 8 H 8 1.443 1.100 -3.298608 -0.833779 0.109029 9 H 9 1.443 1.100 2.799333 -0.106898 -1.496258 10 H 10 1.443 1.100 2.282474 1.323681 -0.439360 11 H 11 1.443 1.100 3.428723 0.414990 1.262452 12 N 12 1.830 1.100 -1.619441 1.324872 0.524513 13 H 13 1.443 1.100 -1.426196 1.189593 1.517344 14 H 14 1.443 1.100 -1.145704 2.168144 0.209837 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.760372380 A.U. after 10 cycles Convg = 0.6567D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000875313 0.000023529 0.000332302 2 7 0.001860728 0.000492057 -0.000159768 3 8 -0.000678941 -0.000494182 -0.000250980 4 16 -0.001216463 -0.000221888 -0.000081064 5 6 -0.000743211 0.000188643 -0.000028404 6 1 -0.000084167 0.000014879 -0.000000243 7 1 -0.000067691 0.000012371 -0.000001083 8 1 -0.000050272 0.000038221 -0.000005299 9 1 0.000050317 -0.000002941 0.000029276 10 1 0.000042432 -0.000028366 0.000052710 11 1 0.000150589 0.000036792 -0.000004401 12 7 -0.000134954 -0.000034764 0.000098848 13 1 -0.000009251 -0.000012898 0.000006343 14 1 0.000005573 -0.000011452 0.000011763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860728 RMS 0.000424777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 91 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 12.18375 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.841737 0.383781 -0.519363 2 7 0 3.510536 -0.154426 0.416262 3 8 0 0.244046 -0.497789 -0.001428 4 16 0 -1.110244 0.003378 -0.409974 5 6 0 -2.284561 -1.161612 0.312516 6 1 0 -2.101584 -2.133394 -0.149777 7 1 0 -2.105332 -1.229591 1.389562 8 1 0 -3.303790 -0.829978 0.108540 9 1 0 2.803395 -0.107028 -1.493645 10 1 0 2.285633 1.321744 -0.434656 11 1 0 3.443904 0.418227 1.261948 12 7 0 -1.620342 1.324635 0.525216 13 1 0 -1.427046 1.188359 1.517901 14 1 0 -1.145073 2.167199 0.210948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269784 0.000000 3 O 2.791670 3.310940 0.000000 4 S 3.971753 4.696720 1.500726 0.000000 5 C 5.418412 5.882885 2.633073 1.805052 0.000000 6 H 5.559603 5.977676 2.863422 2.369863 1.091584 7 H 5.542603 5.800110 2.826652 2.397654 1.093971 8 H 6.295631 6.854641 3.565050 2.403119 1.091061 9 H 1.091599 2.037164 2.988256 4.062401 5.501060 10 H 1.093710 2.098458 2.768838 3.642894 5.254712 11 H 1.880654 1.023502 3.560098 4.869054 6.017692 12 N 4.678301 5.340918 2.659798 1.697204 2.582219 13 H 4.797947 5.234157 2.818511 2.285004 2.776806 14 H 4.428158 5.206418 3.012792 2.251416 3.519905 6 7 8 9 10 6 H 0.000000 7 H 1.785060 0.000000 8 H 1.791904 1.799169 0.000000 9 H 5.474573 5.802468 6.355105 0.000000 10 H 5.591673 5.396078 6.013869 1.852276 0.000000 11 H 6.265474 5.790130 6.958429 2.877401 2.244192 12 N 3.556006 2.739778 2.765859 5.069015 4.022189 13 H 3.777592 2.514563 3.095505 5.352015 4.196934 14 H 4.420422 3.721480 3.695080 4.864991 3.591843 11 12 13 14 11 H 0.000000 12 N 5.197204 0.000000 13 H 4.938093 1.020470 0.000000 14 H 5.022172 1.017132 1.657034 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9159939 1.0476147 0.9720652 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 302.0290021263 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 302.0245944906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.841737 0.383781 -0.519363 2 N 2 1.830 1.100 3.510536 -0.154426 0.416262 3 O 3 1.750 1.100 0.244046 -0.497789 -0.001428 4 S 4 2.018 1.100 -1.110244 0.003378 -0.409974 5 C 5 1.925 1.100 -2.284561 -1.161612 0.312516 6 H 6 1.443 1.100 -2.101584 -2.133394 -0.149777 7 H 7 1.443 1.100 -2.105332 -1.229591 1.389562 8 H 8 1.443 1.100 -3.303790 -0.829978 0.108540 9 H 9 1.443 1.100 2.803395 -0.107028 -1.493645 10 H 10 1.443 1.100 2.285633 1.321744 -0.434656 11 H 11 1.443 1.100 3.443904 0.418227 1.261948 12 N 12 1.830 1.100 -1.620342 1.324635 0.525216 13 H 13 1.443 1.100 -1.427046 1.188359 1.517901 14 H 14 1.443 1.100 -1.145073 2.167199 0.210948 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.760467440 A.U. after 10 cycles Convg = 0.7006D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000797213 0.000004207 0.000343915 2 7 0.001762655 0.000484382 -0.000176069 3 8 -0.000651840 -0.000473067 -0.000240707 4 16 -0.001133568 -0.000201158 -0.000080922 5 6 -0.000691127 0.000177509 -0.000029664 6 1 -0.000078417 0.000014510 -0.000001230 7 1 -0.000061068 0.000010800 -0.000001675 8 1 -0.000047182 0.000036021 -0.000004195 9 1 0.000038015 -0.000006831 0.000033314 10 1 0.000037283 -0.000030047 0.000053455 11 1 0.000146130 0.000037556 -0.000008037 12 7 -0.000116327 -0.000030968 0.000094612 13 1 -0.000007660 -0.000011942 0.000006198 14 1 0.000005894 -0.000010974 0.000011006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001762655 RMS 0.000400695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 92 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 12.31764 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.848054 0.383997 -0.516930 2 7 0 3.523835 -0.151104 0.415505 3 8 0 0.239933 -0.500873 -0.002962 4 16 0 -1.113894 0.002755 -0.410253 5 6 0 -2.290435 -1.160086 0.312264 6 1 0 -2.109551 -2.132224 -0.150101 7 1 0 -2.111560 -1.228516 1.389338 8 1 0 -3.308910 -0.826206 0.108176 9 1 0 2.806614 -0.107492 -1.490733 10 1 0 2.288541 1.319703 -0.429704 11 1 0 3.459602 0.421755 1.261251 12 7 0 -1.621162 1.324418 0.525929 13 1 0 -1.427798 1.187141 1.518462 14 1 0 -1.144372 2.166268 0.212052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269823 0.000000 3 O 2.801688 3.328883 0.000000 4 S 3.981678 4.713181 1.500791 0.000000 5 C 5.429165 5.902071 2.633760 1.805126 0.000000 6 H 5.571694 5.998315 2.864094 2.370052 1.091583 7 H 5.552642 5.819523 2.827983 2.397894 1.093969 8 H 6.305835 6.872890 3.565457 2.402923 1.091063 9 H 1.091591 2.037168 2.992668 4.068166 5.508054 10 H 1.093713 2.098476 2.773698 3.648465 5.259933 11 H 1.880784 1.023514 3.579908 4.887366 6.038686 12 N 4.684639 5.353536 2.659904 1.697219 2.581926 13 H 4.803204 5.246530 2.818767 2.285005 2.776425 14 H 4.432535 5.215722 3.012668 2.251440 3.519678 6 7 8 9 10 6 H 0.000000 7 H 1.785096 0.000000 8 H 1.791885 1.799132 0.000000 9 H 5.483202 5.808609 6.361815 0.000000 10 H 5.597963 5.400299 6.018779 1.852315 0.000000 11 H 6.287304 5.811854 6.978520 2.877484 2.244332 12 N 3.555828 2.739241 2.765537 5.071735 4.024803 13 H 3.777179 2.513882 3.095329 5.353650 4.198106 14 H 4.420380 3.721023 3.694715 4.866185 3.593524 11 12 13 14 11 H 0.000000 12 N 5.212453 0.000000 13 H 4.953650 1.020469 0.000000 14 H 5.033956 1.017133 1.657023 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9218163 1.0421502 0.9673450 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 301.7822444059 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 301.7778466899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.848054 0.383997 -0.516930 2 N 2 1.830 1.100 3.523835 -0.151104 0.415505 3 O 3 1.750 1.100 0.239933 -0.500873 -0.002962 4 S 4 2.018 1.100 -1.113894 0.002755 -0.410253 5 C 5 1.925 1.100 -2.290435 -1.160086 0.312264 6 H 6 1.443 1.100 -2.109551 -2.132224 -0.150101 7 H 7 1.443 1.100 -2.111560 -1.228516 1.389338 8 H 8 1.443 1.100 -3.308910 -0.826206 0.108176 9 H 9 1.443 1.100 2.806614 -0.107492 -1.490733 10 H 10 1.443 1.100 2.288541 1.319703 -0.429704 11 H 11 1.443 1.100 3.459602 0.421755 1.261251 12 N 12 1.830 1.100 -1.621162 1.324418 0.525929 13 H 13 1.443 1.100 -1.427798 1.187141 1.518462 14 H 14 1.443 1.100 -1.144372 2.166268 0.212052 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.760557382 A.U. after 10 cycles Convg = 0.7499D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000729279 -0.000011951 0.000353517 2 7 0.001673713 0.000476698 -0.000190834 3 8 -0.000621721 -0.000458995 -0.000228511 4 16 -0.001066513 -0.000181355 -0.000082291 5 6 -0.000645651 0.000167458 -0.000031580 6 1 -0.000073486 0.000014065 -0.000002275 7 1 -0.000055973 0.000008943 -0.000001476 8 1 -0.000044623 0.000034076 -0.000002991 9 1 0.000029356 -0.000010036 0.000037601 10 1 0.000033190 -0.000029100 0.000053892 11 1 0.000142099 0.000038554 -0.000011875 12 7 -0.000099625 -0.000027014 0.000090279 13 1 -0.000006263 -0.000011104 0.000006052 14 1 0.000006217 -0.000010240 0.000010493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001673713 RMS 0.000379683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 93 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 12.45154 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.854088 0.384133 -0.514355 2 7 0 3.537188 -0.147694 0.414662 3 8 0 0.235794 -0.504031 -0.004495 4 16 0 -1.117514 0.002158 -0.410548 5 6 0 -2.296232 -1.158568 0.311985 6 1 0 -2.117456 -2.131015 -0.150551 7 1 0 -2.117590 -1.227542 1.389062 8 1 0 -3.313979 -0.822457 0.107917 9 1 0 2.809081 -0.108248 -1.487538 10 1 0 2.291286 1.317620 -0.424531 11 1 0 3.475763 0.425561 1.260363 12 7 0 -1.621900 1.324221 0.526646 13 1 0 -1.428454 1.185943 1.519023 14 1 0 -1.143595 2.165352 0.213147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269857 0.000000 3 O 2.811452 3.346920 0.000000 4 S 3.991278 4.729660 1.500849 0.000000 5 C 5.439537 5.921250 2.634337 1.805191 0.000000 6 H 5.583419 6.018972 2.864645 2.370213 1.091582 7 H 5.562201 5.838840 2.829113 2.398106 1.093968 8 H 6.315706 6.891146 3.565798 2.402760 1.091065 9 H 1.091582 2.037169 2.996309 4.073112 5.514134 10 H 1.093715 2.098491 2.778470 3.653841 5.264911 11 H 1.880909 1.023526 3.600196 4.906058 6.060100 12 N 4.690621 5.366122 2.660008 1.697230 2.581675 13 H 4.808086 5.258879 2.819014 2.285011 2.776097 14 H 4.436607 5.224991 3.012589 2.251463 3.519487 6 7 8 9 10 6 H 0.000000 7 H 1.785125 0.000000 8 H 1.791870 1.799104 0.000000 9 H 5.490891 5.813754 6.367687 0.000000 10 H 5.604030 5.404180 6.023490 1.852348 0.000000 11 H 6.309584 5.833945 6.999020 2.877564 2.244465 12 N 3.555675 2.738789 2.765266 5.073707 4.027134 13 H 3.776826 2.513306 3.095174 5.354535 4.198953 14 H 4.420345 3.720642 3.694407 4.866749 3.594954 11 12 13 14 11 H 0.000000 12 N 5.228011 0.000000 13 H 4.969550 1.020468 0.000000 14 H 5.045989 1.017133 1.657015 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9277646 1.0367921 0.9626998 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 301.5413554794 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 301.5369674762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.854088 0.384133 -0.514355 2 N 2 1.830 1.100 3.537188 -0.147694 0.414662 3 O 3 1.750 1.100 0.235794 -0.504031 -0.004495 4 S 4 2.018 1.100 -1.117514 0.002158 -0.410548 5 C 5 1.925 1.100 -2.296232 -1.158568 0.311985 6 H 6 1.443 1.100 -2.117456 -2.131015 -0.150551 7 H 7 1.443 1.100 -2.117590 -1.227542 1.389062 8 H 8 1.443 1.100 -3.313979 -0.822457 0.107917 9 H 9 1.443 1.100 2.809081 -0.108248 -1.487538 10 H 10 1.443 1.100 2.291286 1.317620 -0.424531 11 H 11 1.443 1.100 3.475763 0.425561 1.260363 12 N 12 1.830 1.100 -1.621900 1.324221 0.526646 13 H 13 1.443 1.100 -1.428454 1.185943 1.519023 14 H 14 1.443 1.100 -1.143595 2.165352 0.213147 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.760642812 A.U. after 10 cycles Convg = 0.7978D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000670924 -0.000025117 0.000356641 2 7 0.001592602 0.000467482 -0.000199823 3 8 -0.000596184 -0.000445492 -0.000216616 4 16 -0.001004940 -0.000167566 -0.000081068 5 6 -0.000606674 0.000158997 -0.000033435 6 1 -0.000069363 0.000013930 -0.000003243 7 1 -0.000051417 0.000007638 -0.000002103 8 1 -0.000041873 0.000032168 -0.000001888 9 1 0.000022735 -0.000011588 0.000041899 10 1 0.000029220 -0.000025626 0.000053578 11 1 0.000137949 0.000038716 -0.000016162 12 7 -0.000084450 -0.000023463 0.000086223 13 1 -0.000005102 -0.000010395 0.000006033 14 1 0.000006575 -0.000009685 0.000009965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001592602 RMS 0.000360762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 94 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 12.58543 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859886 0.384211 -0.511657 2 7 0 3.550572 -0.144206 0.413733 3 8 0 0.231627 -0.507257 -0.006013 4 16 0 -1.121103 0.001580 -0.410853 5 6 0 -2.301968 -1.157055 0.311674 6 1 0 -2.125329 -2.129764 -0.151130 7 1 0 -2.123445 -1.226668 1.388730 8 1 0 -3.319007 -0.818710 0.107755 9 1 0 2.810908 -0.109247 -1.484090 10 1 0 2.293925 1.315532 -0.419174 11 1 0 3.492311 0.429619 1.259287 12 7 0 -1.622557 1.324039 0.527368 13 1 0 -1.429024 1.184759 1.519586 14 1 0 -1.142734 2.164442 0.214235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269890 0.000000 3 O 2.821017 3.365025 0.000000 4 S 4.000605 4.746130 1.500896 0.000000 5 C 5.449597 5.940413 2.634818 1.805248 0.000000 6 H 5.594856 6.039650 2.865106 2.370348 1.091583 7 H 5.571355 5.858056 2.830058 2.398287 1.093968 8 H 6.325298 6.909392 3.566083 2.402625 1.091068 9 H 1.091570 2.037170 2.999302 4.077356 5.519435 10 H 1.093720 2.098507 2.783224 3.659093 5.269730 11 H 1.881028 1.023538 3.620881 4.925056 6.081872 12 N 4.696291 5.378655 2.660102 1.697237 2.581463 13 H 4.812647 5.271189 2.819243 2.285021 2.775820 14 H 4.440394 5.234193 3.012532 2.251483 3.519326 6 7 8 9 10 6 H 0.000000 7 H 1.785149 0.000000 8 H 1.791856 1.799082 0.000000 9 H 5.497791 5.818038 6.372845 0.000000 10 H 5.609966 5.407815 6.028071 1.852381 0.000000 11 H 6.332267 5.856344 7.019857 2.877639 2.244594 12 N 3.555545 2.738420 2.765030 5.075026 4.029249 13 H 3.776533 2.512832 3.095027 5.354768 4.199552 14 H 4.420316 3.720331 3.694144 4.866750 3.596175 11 12 13 14 11 H 0.000000 12 N 5.243813 0.000000 13 H 4.985732 1.020466 0.000000 14 H 5.058199 1.017133 1.657009 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9338426 1.0315326 0.9581241 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 301.3058801179 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 301.3015016485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.859886 0.384211 -0.511657 2 N 2 1.830 1.100 3.550572 -0.144206 0.413733 3 O 3 1.750 1.100 0.231627 -0.507257 -0.006013 4 S 4 2.018 1.100 -1.121103 0.001580 -0.410853 5 C 5 1.925 1.100 -2.301968 -1.157055 0.311674 6 H 6 1.443 1.100 -2.125329 -2.129764 -0.151130 7 H 7 1.443 1.100 -2.123445 -1.226668 1.388730 8 H 8 1.443 1.100 -3.319007 -0.818710 0.107755 9 H 9 1.443 1.100 2.810908 -0.109247 -1.484090 10 H 10 1.443 1.100 2.293925 1.315532 -0.419174 11 H 11 1.443 1.100 3.492311 0.429619 1.259287 12 N 12 1.830 1.100 -1.622557 1.324039 0.527368 13 H 13 1.443 1.100 -1.429024 1.184759 1.519586 14 H 14 1.443 1.100 -1.142734 2.164442 0.214235 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.760724079 A.U. after 10 cycles Convg = 0.8366D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000618465 -0.000035125 0.000355630 2 7 0.001511753 0.000458473 -0.000205962 3 8 -0.000561756 -0.000434348 -0.000203163 4 16 -0.000951898 -0.000154998 -0.000079771 5 6 -0.000573276 0.000151202 -0.000035190 6 1 -0.000065973 0.000014041 -0.000003972 7 1 -0.000047702 0.000006500 -0.000002562 8 1 -0.000039158 0.000030531 -0.000000955 9 1 0.000017516 -0.000012101 0.000045583 10 1 0.000026937 -0.000022679 0.000052599 11 1 0.000133698 0.000038144 -0.000020076 12 7 -0.000071274 -0.000020141 0.000082325 13 1 -0.000004103 -0.000009909 0.000005978 14 1 0.000006772 -0.000009591 0.000009536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001511753 RMS 0.000342652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 95 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 12.71933 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.865471 0.384246 -0.508856 2 7 0 3.563961 -0.140634 0.412723 3 8 0 0.227459 -0.510553 -0.007518 4 16 0 -1.124660 0.001008 -0.411160 5 6 0 -2.307675 -1.155535 0.311331 6 1 0 -2.133227 -2.128468 -0.151834 7 1 0 -2.129190 -1.225885 1.388346 8 1 0 -3.324009 -0.814920 0.107663 9 1 0 2.812139 -0.110479 -1.480402 10 1 0 2.296531 1.313483 -0.413679 11 1 0 3.509220 0.433943 1.258016 12 7 0 -1.623137 1.323866 0.528097 13 1 0 -1.429518 1.183578 1.520154 14 1 0 -1.141778 2.163525 0.215326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269919 0.000000 3 O 2.830391 3.383147 0.000000 4 S 4.009683 4.762563 1.500949 0.000000 5 C 5.459402 5.959564 2.635255 1.805300 0.000000 6 H 5.606084 6.060376 2.865539 2.370469 1.091583 7 H 5.580192 5.877208 2.830889 2.398452 1.093968 8 H 6.334647 6.927615 3.566347 2.402509 1.091070 9 H 1.091557 2.037171 3.001669 4.080943 5.524033 10 H 1.093724 2.098517 2.788034 3.664307 5.274504 11 H 1.881148 1.023550 3.641923 4.944333 6.104008 12 N 4.701676 5.391108 2.660204 1.697244 2.581280 13 H 4.816923 5.283443 2.819475 2.285035 2.775583 14 H 4.443908 5.243290 3.012501 2.251501 3.519189 6 7 8 9 10 6 H 0.000000 7 H 1.785169 0.000000 8 H 1.791845 1.799065 0.000000 9 H 5.504000 5.821562 6.377342 0.000000 10 H 5.615901 5.411348 6.032608 1.852408 0.000000 11 H 6.355378 5.879089 7.041022 2.877715 2.244720 12 N 3.555434 2.738129 2.764803 5.075735 4.031233 13 H 3.776295 2.512455 3.094870 5.354398 4.200003 14 H 4.420292 3.720089 3.693894 4.866214 3.597247 11 12 13 14 11 H 0.000000 12 N 5.259832 0.000000 13 H 5.002180 1.020464 0.000000 14 H 5.070546 1.017133 1.657005 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9400802 1.0263647 0.9536137 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 301.0747271233 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 301.0703580276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.865471 0.384246 -0.508856 2 N 2 1.830 1.100 3.563961 -0.140634 0.412723 3 O 3 1.750 1.100 0.227459 -0.510553 -0.007518 4 S 4 2.018 1.100 -1.124660 0.001008 -0.411160 5 C 5 1.925 1.100 -2.307675 -1.155535 0.311331 6 H 6 1.443 1.100 -2.133227 -2.128468 -0.151834 7 H 7 1.443 1.100 -2.129190 -1.225885 1.388346 8 H 8 1.443 1.100 -3.324009 -0.814920 0.107663 9 H 9 1.443 1.100 2.812139 -0.110479 -1.480402 10 H 10 1.443 1.100 2.296531 1.313483 -0.413679 11 H 11 1.443 1.100 3.509220 0.433943 1.258016 12 N 12 1.830 1.100 -1.623137 1.323866 0.528097 13 H 13 1.443 1.100 -1.429518 1.183578 1.520154 14 H 14 1.443 1.100 -1.141778 2.163525 0.215326 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.760801250 A.U. after 10 cycles Convg = 0.8736D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000570530 -0.000044165 0.000351911 2 7 0.001430251 0.000447395 -0.000210359 3 8 -0.000528077 -0.000420080 -0.000190631 4 16 -0.000895963 -0.000146682 -0.000076385 5 6 -0.000543092 0.000144017 -0.000036701 6 1 -0.000062936 0.000014359 -0.000004511 7 1 -0.000044449 0.000006025 -0.000003225 8 1 -0.000036067 0.000028942 -0.000000220 9 1 0.000012957 -0.000012761 0.000049458 10 1 0.000023494 -0.000017269 0.000051178 11 1 0.000128253 0.000037391 -0.000024338 12 7 -0.000058708 -0.000018007 0.000078503 13 1 -0.000003198 -0.000009730 0.000006078 14 1 0.000007005 -0.000009434 0.000009244 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430251 RMS 0.000324531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 96 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 12.85322 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870841 0.384243 -0.505954 2 7 0 3.577344 -0.136975 0.411629 3 8 0 0.223305 -0.513908 -0.009012 4 16 0 -1.128176 0.000433 -0.411469 5 6 0 -2.313374 -1.153998 0.310956 6 1 0 -2.141176 -2.127128 -0.152638 7 1 0 -2.134879 -1.225158 1.387916 8 1 0 -3.328992 -0.811059 0.107606 9 1 0 2.812775 -0.111949 -1.476462 10 1 0 2.299104 1.311489 -0.408060 11 1 0 3.526470 0.438544 1.256537 12 7 0 -1.623634 1.323690 0.528837 13 1 0 -1.429942 1.182375 1.520731 14 1 0 -1.140711 2.162589 0.216437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269950 0.000000 3 O 2.839555 3.401264 0.000000 4 S 4.018505 4.778943 1.501006 0.000000 5 C 5.468968 5.978714 2.635685 1.805353 0.000000 6 H 5.617129 6.081166 2.865987 2.370586 1.091584 7 H 5.588752 5.896335 2.831663 2.398605 1.093968 8 H 6.343748 6.945812 3.566611 2.402405 1.091073 9 H 1.091542 2.037174 3.003387 4.083863 5.527941 10 H 1.093733 2.098532 2.792893 3.669486 5.279257 11 H 1.881268 1.023562 3.663288 4.963861 6.126507 12 N 4.706768 5.403467 2.660307 1.697251 2.581114 13 H 4.820913 5.295631 2.819702 2.285048 2.775363 14 H 4.447124 5.252251 3.012475 2.251520 3.519065 6 7 8 9 10 6 H 0.000000 7 H 1.785188 0.000000 8 H 1.791835 1.799049 0.000000 9 H 5.509545 5.824360 6.381170 0.000000 10 H 5.621869 5.414823 6.037101 1.852435 0.000000 11 H 6.378923 5.902206 7.062500 2.877792 2.244848 12 N 3.555335 2.737885 2.764568 5.075826 4.033088 13 H 3.776087 2.512128 3.094688 5.353418 4.200320 14 H 4.420274 3.719887 3.693644 4.865129 3.598151 11 12 13 14 11 H 0.000000 12 N 5.276041 0.000000 13 H 5.018875 1.020461 0.000000 14 H 5.082983 1.017133 1.657003 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9465540 1.0212873 0.9491695 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 300.8478328735 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 300.8434729603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.870841 0.384243 -0.505954 2 N 2 1.830 1.100 3.577344 -0.136975 0.411629 3 O 3 1.750 1.100 0.223305 -0.513908 -0.009012 4 S 4 2.018 1.100 -1.128176 0.000433 -0.411469 5 C 5 1.925 1.100 -2.313374 -1.153998 0.310956 6 H 6 1.443 1.100 -2.141176 -2.127128 -0.152638 7 H 7 1.443 1.100 -2.134879 -1.225158 1.387916 8 H 8 1.443 1.100 -3.328992 -0.811059 0.107606 9 H 9 1.443 1.100 2.812775 -0.111949 -1.476462 10 H 10 1.443 1.100 2.299104 1.311489 -0.408060 11 H 11 1.443 1.100 3.526470 0.438544 1.256537 12 N 12 1.830 1.100 -1.623634 1.323690 0.528837 13 H 13 1.443 1.100 -1.429942 1.182375 1.520731 14 H 14 1.443 1.100 -1.140711 2.162589 0.216437 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.760874298 A.U. after 10 cycles Convg = 0.9005D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000523898 -0.000053243 0.000349479 2 7 0.001345255 0.000437144 -0.000216368 3 8 -0.000494549 -0.000403347 -0.000178948 4 16 -0.000838711 -0.000139758 -0.000071982 5 6 -0.000512704 0.000137826 -0.000037819 6 1 -0.000060004 0.000014473 -0.000004803 7 1 -0.000041617 0.000005398 -0.000003637 8 1 -0.000032538 0.000027609 0.000000030 9 1 0.000009128 -0.000013105 0.000053298 10 1 0.000021269 -0.000013399 0.000049633 11 1 0.000122183 0.000036565 -0.000028782 12 7 -0.000046428 -0.000017069 0.000074969 13 1 -0.000002379 -0.000009329 0.000005841 14 1 0.000007197 -0.000009766 0.000009088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001345255 RMS 0.000306164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 97 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 12.98712 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.875980 0.384194 -0.502942 2 7 0 3.590718 -0.133224 0.410447 3 8 0 0.219177 -0.517311 -0.010503 4 16 0 -1.131649 -0.000148 -0.411777 5 6 0 -2.319066 -1.152438 0.310549 6 1 0 -2.149188 -2.125745 -0.153532 7 1 0 -2.140540 -1.224475 1.387445 8 1 0 -3.333950 -0.807107 0.107562 9 1 0 2.812791 -0.113678 -1.472252 10 1 0 2.301643 1.309551 -0.402317 11 1 0 3.544066 0.443443 1.254831 12 7 0 -1.624045 1.323506 0.529590 13 1 0 -1.430286 1.181142 1.521319 14 1 0 -1.139524 2.161626 0.217572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269981 0.000000 3 O 2.848475 3.419358 0.000000 4 S 4.027048 4.795259 1.501069 0.000000 5 C 5.478276 5.997860 2.636122 1.805405 0.000000 6 H 5.627983 6.102027 2.866473 2.370704 1.091585 7 H 5.597039 5.915460 2.832419 2.398757 1.093968 8 H 6.352569 6.963970 3.566879 2.402296 1.091075 9 H 1.091526 2.037181 3.004408 4.086087 5.531127 10 H 1.093743 2.098547 2.797786 3.674628 5.283987 11 H 1.881387 1.023575 3.684971 4.983640 6.149376 12 N 4.711545 5.415719 2.660409 1.697258 2.580955 13 H 4.824592 5.307737 2.819920 2.285058 2.775156 14 H 4.450020 5.261058 3.012439 2.251535 3.518946 6 7 8 9 10 6 H 0.000000 7 H 1.785209 0.000000 8 H 1.791825 1.799034 0.000000 9 H 5.514406 5.826424 6.384284 0.000000 10 H 5.627881 5.418258 6.041533 1.852461 0.000000 11 H 6.402917 5.925730 7.084292 2.877869 2.244972 12 N 3.555244 2.737680 2.764307 5.075272 4.034807 13 H 3.775904 2.511847 3.094475 5.351797 4.200495 14 H 4.420259 3.719720 3.693370 4.863467 3.598878 11 12 13 14 11 H 0.000000 12 N 5.292434 0.000000 13 H 5.035811 1.020459 0.000000 14 H 5.095496 1.017133 1.656999 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9533296 1.0163031 0.9447951 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 300.6255971682 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 300.6212462240 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.875980 0.384194 -0.502942 2 N 2 1.830 1.100 3.590718 -0.133224 0.410447 3 O 3 1.750 1.100 0.219177 -0.517311 -0.010503 4 S 4 2.018 1.100 -1.131649 -0.000148 -0.411777 5 C 5 1.925 1.100 -2.319066 -1.152438 0.310549 6 H 6 1.443 1.100 -2.149188 -2.125745 -0.153532 7 H 7 1.443 1.100 -2.140540 -1.224475 1.387445 8 H 8 1.443 1.100 -3.333950 -0.807107 0.107562 9 H 9 1.443 1.100 2.812791 -0.113678 -1.472252 10 H 10 1.443 1.100 2.301643 1.309551 -0.402317 11 H 11 1.443 1.100 3.544066 0.443443 1.254831 12 N 12 1.830 1.100 -1.624045 1.323506 0.529590 13 H 13 1.443 1.100 -1.430286 1.181142 1.521319 14 H 14 1.443 1.100 -1.139524 2.161626 0.217572 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.760943203 A.U. after 10 cycles Convg = 0.9218D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000478720 -0.000063898 0.000348937 2 7 0.001258811 0.000427673 -0.000223489 3 8 -0.000462942 -0.000384709 -0.000169003 4 16 -0.000778142 -0.000133613 -0.000067465 5 6 -0.000481584 0.000131974 -0.000038788 6 1 -0.000056684 0.000014663 -0.000004894 7 1 -0.000038802 0.000004876 -0.000003952 8 1 -0.000029431 0.000026095 0.000000247 9 1 0.000004889 -0.000013305 0.000058027 10 1 0.000018429 -0.000009626 0.000047904 11 1 0.000115625 0.000035300 -0.000033819 12 7 -0.000034650 -0.000016611 0.000071613 13 1 -0.000001665 -0.000008990 0.000005829 14 1 0.000007425 -0.000009827 0.000008854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001258811 RMS 0.000287752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 98 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 13.12101 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880831 0.384080 -0.499796 2 7 0 3.604083 -0.129371 0.409171 3 8 0 0.215080 -0.520761 -0.012001 4 16 0 -1.135068 -0.000734 -0.412088 5 6 0 -2.324741 -1.150852 0.310109 6 1 0 -2.157237 -2.124316 -0.154505 7 1 0 -2.146168 -1.223823 1.386934 8 1 0 -3.338870 -0.803074 0.107522 9 1 0 2.812067 -0.115714 -1.467717 10 1 0 2.304100 1.307658 -0.396422 11 1 0 3.562058 0.448674 1.252871 12 7 0 -1.624361 1.323311 0.530358 13 1 0 -1.430552 1.179872 1.521920 14 1 0 -1.138208 2.160634 0.218741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270018 0.000000 3 O 2.857080 3.437428 0.000000 4 S 4.035247 4.811503 1.501132 0.000000 5 C 5.487252 6.016991 2.636562 1.805453 0.000000 6 H 5.638565 6.122936 2.866983 2.370819 1.091585 7 H 5.604982 5.934579 2.833162 2.398906 1.093968 8 H 6.361041 6.982081 3.567148 2.402184 1.091076 9 H 1.091510 2.037200 3.004582 4.087475 5.533441 10 H 1.093756 2.098569 2.802659 3.679675 5.288631 11 H 1.881511 1.023588 3.707016 5.003703 6.172656 12 N 4.715945 5.427854 2.660507 1.697264 2.580798 13 H 4.827903 5.319764 2.820137 2.285066 2.774947 14 H 4.452540 5.269697 3.012393 2.251547 3.518827 6 7 8 9 10 6 H 0.000000 7 H 1.785230 0.000000 8 H 1.791813 1.799017 0.000000 9 H 5.518423 5.827609 6.386538 0.000000 10 H 5.633871 5.421590 6.045846 1.852483 0.000000 11 H 6.427389 5.949711 7.106441 2.877955 2.245102 12 N 3.555155 2.737498 2.764026 5.073953 4.036332 13 H 3.775730 2.511589 3.094232 5.349420 4.200475 14 H 4.420241 3.719571 3.693081 4.861129 3.599372 11 12 13 14 11 H 0.000000 12 N 5.309045 0.000000 13 H 5.053038 1.020457 0.000000 14 H 5.108105 1.017134 1.656996 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9604638 1.0114242 0.9405005 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 300.4089277715 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 300.4045855072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.880831 0.384080 -0.499796 2 N 2 1.830 1.100 3.604083 -0.129371 0.409171 3 O 3 1.750 1.100 0.215080 -0.520761 -0.012001 4 S 4 2.018 1.100 -1.135068 -0.000734 -0.412088 5 C 5 1.925 1.100 -2.324741 -1.150852 0.310109 6 H 6 1.443 1.100 -2.157237 -2.124316 -0.154505 7 H 7 1.443 1.100 -2.146168 -1.223823 1.386934 8 H 8 1.443 1.100 -3.338870 -0.803074 0.107522 9 H 9 1.443 1.100 2.812067 -0.115714 -1.467717 10 H 10 1.443 1.100 2.304100 1.307658 -0.396422 11 H 11 1.443 1.100 3.562058 0.448674 1.252871 12 N 12 1.830 1.100 -1.624361 1.323311 0.530358 13 H 13 1.443 1.100 -1.430552 1.179872 1.521920 14 H 14 1.443 1.100 -1.138208 2.160634 0.218741 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761008028 A.U. after 10 cycles Convg = 0.9331D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000440087 -0.000077253 0.000353081 2 7 0.001170570 0.000421382 -0.000235694 3 8 -0.000433884 -0.000365569 -0.000159464 4 16 -0.000718975 -0.000126336 -0.000064021 5 6 -0.000451725 0.000125334 -0.000039078 6 1 -0.000053150 0.000014272 -0.000004983 7 1 -0.000035707 0.000004428 -0.000004112 8 1 -0.000026372 0.000024798 0.000000156 9 1 0.000001309 -0.000013564 0.000064763 10 1 0.000016074 -0.000006756 0.000046792 11 1 0.000108324 0.000033783 -0.000040436 12 7 -0.000023093 -0.000016139 0.000068500 13 1 -0.000001002 -0.000008475 0.000005776 14 1 0.000007542 -0.000009904 0.000008721 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170570 RMS 0.000270191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 99 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 13.25491 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885417 0.383892 -0.496514 2 7 0 3.617423 -0.125419 0.407800 3 8 0 0.211012 -0.524250 -0.013502 4 16 0 -1.138433 -0.001320 -0.412403 5 6 0 -2.330395 -1.149243 0.309634 6 1 0 -2.165319 -2.122846 -0.155560 7 1 0 -2.151758 -1.223202 1.386380 8 1 0 -3.343750 -0.798964 0.107480 9 1 0 2.810633 -0.118089 -1.462835 10 1 0 2.306505 1.305810 -0.390390 11 1 0 3.580411 0.454252 1.250635 12 7 0 -1.624581 1.323106 0.531145 13 1 0 -1.430738 1.178566 1.522537 14 1 0 -1.136761 2.159616 0.219947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270046 0.000000 3 O 2.865390 3.455459 0.000000 4 S 4.043121 4.827660 1.501193 0.000000 5 C 5.495914 6.036091 2.637003 1.805502 0.000000 6 H 5.648886 6.143875 2.867515 2.370936 1.091585 7 H 5.612590 5.953671 2.833882 2.399051 1.093967 8 H 6.369182 7.000128 3.567414 2.402070 1.091078 9 H 1.091491 2.037214 3.003924 4.088052 5.534898 10 H 1.093770 2.098578 2.807535 3.684653 5.293218 11 H 1.881622 1.023601 3.729391 5.024015 6.196314 12 N 4.719988 5.439857 2.660595 1.697270 2.580649 13 H 4.830866 5.331693 2.820345 2.285075 2.774746 14 H 4.454708 5.278157 3.012329 2.251558 3.518715 6 7 8 9 10 6 H 0.000000 7 H 1.785251 0.000000 8 H 1.791802 1.799002 0.000000 9 H 5.521605 5.827918 6.387951 0.000000 10 H 5.639861 5.424843 6.050068 1.852504 0.000000 11 H 6.452305 5.974114 7.128910 2.878030 2.245206 12 N 3.555073 2.737340 2.763732 5.071895 4.037692 13 H 3.775572 2.511354 3.093966 5.346306 4.200294 14 H 4.420228 3.719441 3.692782 4.858149 3.599663 11 12 13 14 11 H 0.000000 12 N 5.325834 0.000000 13 H 5.070520 1.020454 0.000000 14 H 5.120771 1.017134 1.656992 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9679524 1.0066495 0.9362849 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 300.1979996323 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 300.1936657618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.885417 0.383892 -0.496514 2 N 2 1.830 1.100 3.617423 -0.125419 0.407800 3 O 3 1.750 1.100 0.211012 -0.524250 -0.013502 4 S 4 2.018 1.100 -1.138433 -0.001320 -0.412403 5 C 5 1.925 1.100 -2.330395 -1.149243 0.309634 6 H 6 1.443 1.100 -2.165319 -2.122846 -0.155560 7 H 7 1.443 1.100 -2.151758 -1.223202 1.386380 8 H 8 1.443 1.100 -3.343750 -0.798964 0.107480 9 H 9 1.443 1.100 2.810633 -0.118089 -1.462835 10 H 10 1.443 1.100 2.306505 1.305810 -0.390390 11 H 11 1.443 1.100 3.580411 0.454252 1.250635 12 N 12 1.830 1.100 -1.624581 1.323106 0.531145 13 H 13 1.443 1.100 -1.430738 1.178566 1.522537 14 H 14 1.443 1.100 -1.136761 2.159616 0.219947 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761068925 A.U. after 10 cycles Convg = 0.9473D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 5.22D-11 2.22D-07 XBig12= 1.17D-01 8.67D-02. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 5.22D-11 2.22D-07 XBig12= 2.78D-02 6.25D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 5.22D-11 2.22D-07 XBig12= 9.95D-04 6.05D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 5.22D-11 2.22D-07 XBig12= 1.47D-05 6.51D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 35 vectors produced by pass 4 Test12= 5.22D-11 2.22D-07 XBig12= 8.96D-08 6.61D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 11 vectors produced by pass 5 Test12= 5.22D-11 2.22D-07 XBig12= 3.18D-10 3.54D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 202 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394144 -0.000087359 0.000349076 2 7 0.001090282 0.000410894 -0.000238172 3 8 -0.000402006 -0.000345983 -0.000151686 4 16 -0.000657820 -0.000119081 -0.000059923 5 6 -0.000425879 0.000116761 -0.000038707 6 1 -0.000049022 0.000012630 -0.000005606 7 1 -0.000032012 0.000004001 -0.000004909 8 1 -0.000024103 0.000022793 -0.000000347 9 1 -0.000003850 -0.000013333 0.000072490 10 1 0.000011423 -0.000004253 0.000044846 11 1 0.000101042 0.000031885 -0.000047238 12 7 -0.000011924 -0.000011555 0.000066285 13 1 0.000000599 -0.000007917 0.000005739 14 1 0.000009126 -0.000009483 0.000008153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090282 RMS 0.000252665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 100 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 13.38879 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.889339 0.383454 -0.492964 2 7 0 3.630793 -0.121230 0.406188 3 8 0 0.207020 -0.527756 -0.015020 4 16 0 -1.141707 -0.001897 -0.412724 5 6 0 -2.335920 -1.147666 0.309128 6 1 0 -2.173206 -2.121372 -0.156676 7 1 0 -2.157175 -1.222635 1.385785 8 1 0 -3.348510 -0.794942 0.107425 9 1 0 2.807802 -0.121191 -1.457285 10 1 0 2.308281 1.303738 -0.384014 11 1 0 3.599302 0.460460 1.247848 12 7 0 -1.624652 1.322913 0.531945 13 1 0 -1.430704 1.177273 1.523158 14 1 0 -1.135152 2.158581 0.221131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270014 0.000000 3 O 2.872902 3.473457 0.000000 4 S 4.050218 4.843720 1.501253 0.000000 5 C 5.503726 6.055135 2.637404 1.805547 0.000000 6 H 5.658322 6.164722 2.867953 2.371018 1.091583 7 H 5.619298 5.972711 2.834524 2.399168 1.093965 8 H 6.376507 7.018107 3.567656 2.401969 1.091071 9 H 1.091435 2.037116 3.001582 4.087048 5.534595 10 H 1.093809 2.098569 2.811730 3.688892 5.297020 11 H 1.881596 1.023595 3.752197 5.044645 6.220460 12 N 4.723255 5.451704 2.660671 1.697280 2.580564 13 H 4.832977 5.343453 2.820506 2.285082 2.774639 14 H 4.456179 5.286399 3.012242 2.251551 3.518644 6 7 8 9 10 6 H 0.000000 7 H 1.785265 0.000000 8 H 1.791788 1.799001 0.000000 9 H 5.522930 5.826424 6.387678 0.000000 10 H 5.645068 5.427250 6.053532 1.852526 0.000000 11 H 6.477685 5.999072 7.151831 2.877939 2.245178 12 N 3.555026 2.737231 2.763551 5.068444 4.038231 13 H 3.775475 2.511212 3.093850 5.341721 4.199203 14 H 4.420215 3.719351 3.692585 4.854001 3.599192 11 12 13 14 11 H 0.000000 12 N 5.342849 0.000000 13 H 5.088279 1.020455 0.000000 14 H 5.133499 1.017132 1.656983 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9761337 1.0020695 0.9322155 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9999173348 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9955911239 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.889339 0.383454 -0.492964 2 N 2 1.830 1.100 3.630793 -0.121230 0.406188 3 O 3 1.750 1.100 0.207020 -0.527756 -0.015020 4 S 4 2.018 1.100 -1.141707 -0.001897 -0.412724 5 C 5 1.925 1.100 -2.335920 -1.147666 0.309128 6 H 6 1.443 1.100 -2.173206 -2.121372 -0.156676 7 H 7 1.443 1.100 -2.157175 -1.222635 1.385785 8 H 8 1.443 1.100 -3.348510 -0.794942 0.107425 9 H 9 1.443 1.100 2.807802 -0.121191 -1.457285 10 H 10 1.443 1.100 2.308281 1.303738 -0.384014 11 H 11 1.443 1.100 3.599302 0.460460 1.247848 12 N 12 1.830 1.100 -1.624652 1.322913 0.531945 13 H 13 1.443 1.100 -1.430704 1.177273 1.523158 14 H 14 1.443 1.100 -1.135152 2.158581 0.221131 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761126162 A.U. after 11 cycles Convg = 0.2811D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000310268 -0.000057788 0.000291537 2 7 0.001052405 0.000372477 -0.000176425 3 8 -0.000380147 -0.000329360 -0.000142156 4 16 -0.000609081 -0.000106868 -0.000060799 5 6 -0.000384337 0.000115694 -0.000037887 6 1 -0.000047239 0.000012093 -0.000005601 7 1 -0.000033037 0.000003365 -0.000003051 8 1 -0.000025722 0.000023940 0.000000718 9 1 -0.000011433 -0.000014660 0.000050074 10 1 0.000016260 -0.000014684 0.000039503 11 1 0.000108174 0.000033000 -0.000031629 12 7 -0.000002709 -0.000021245 0.000064927 13 1 -0.000000897 -0.000008070 0.000003102 14 1 0.000007496 -0.000007893 0.000007687 ------------------------------------------------------------------- Cartesian Forces: Max 0.001052405 RMS 0.000234633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 101 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 13.52269 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.893166 0.382984 -0.489385 2 7 0 3.644108 -0.117027 0.404597 3 8 0 0.203027 -0.531304 -0.016544 4 16 0 -1.144945 -0.002458 -0.413063 5 6 0 -2.341410 -1.146019 0.308612 6 1 0 -2.181159 -2.119834 -0.157817 7 1 0 -2.162562 -1.222029 1.385181 8 1 0 -3.353228 -0.790784 0.107421 9 1 0 2.804537 -0.124542 -1.451568 10 1 0 2.310317 1.301841 -0.377747 11 1 0 3.618576 0.466932 1.244926 12 7 0 -1.624696 1.322668 0.532762 13 1 0 -1.430744 1.175890 1.523802 14 1 0 -1.133585 2.157554 0.222395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270090 0.000000 3 O 2.880338 3.491422 0.000000 4 S 4.057183 4.859705 1.501311 0.000000 5 C 5.511392 6.074082 2.637758 1.805568 0.000000 6 H 5.667698 6.185570 2.868401 2.371111 1.091582 7 H 5.625874 5.991661 2.835128 2.399287 1.093967 8 H 6.383678 7.035977 3.567863 2.401848 1.091075 9 H 1.091436 2.037225 2.998767 4.085561 5.533753 10 H 1.093835 2.098629 2.816302 3.693411 5.301102 11 H 1.881781 1.023627 3.775414 5.065608 6.244976 12 N 4.726401 5.463465 2.660737 1.697264 2.580376 13 H 4.835062 5.355220 2.820707 2.285089 2.774394 14 H 4.457629 5.294645 3.012239 2.251575 3.518505 6 7 8 9 10 6 H 0.000000 7 H 1.785285 0.000000 8 H 1.791779 1.798979 0.000000 9 H 5.523780 5.824405 6.386892 0.000000 10 H 5.650627 5.429962 6.057244 1.852542 0.000000 11 H 6.503534 6.024435 7.175082 2.878121 2.245368 12 N 3.554908 2.737042 2.763226 5.064592 4.039033 13 H 3.775283 2.510934 3.093523 5.336812 4.198487 14 H 4.420183 3.719200 3.692253 4.849631 3.599010 11 12 13 14 11 H 0.000000 12 N 5.360164 0.000000 13 H 5.106469 1.020451 0.000000 14 H 5.146533 1.017130 1.656994 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9844861 0.9975468 0.9281973 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.8036694002 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.7993507400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.893166 0.382984 -0.489385 2 N 2 1.830 1.100 3.644108 -0.117027 0.404597 3 O 3 1.750 1.100 0.203027 -0.531304 -0.016544 4 S 4 2.018 1.100 -1.144945 -0.002458 -0.413063 5 C 5 1.925 1.100 -2.341410 -1.146019 0.308612 6 H 6 1.443 1.100 -2.181159 -2.119834 -0.157817 7 H 7 1.443 1.100 -2.162562 -1.222029 1.385181 8 H 8 1.443 1.100 -3.353228 -0.790784 0.107421 9 H 9 1.443 1.100 2.804537 -0.124542 -1.451568 10 H 10 1.443 1.100 2.310317 1.301841 -0.377747 11 H 11 1.443 1.100 3.618576 0.466932 1.244926 12 N 12 1.830 1.100 -1.624696 1.322668 0.532762 13 H 13 1.443 1.100 -1.430744 1.175890 1.523802 14 H 14 1.443 1.100 -1.133585 2.157554 0.222395 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00599 SCF Done: E(RwB97XD) = -663.761179772 A.U. after 10 cycles Convg = 0.8667D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316897 -0.000086413 0.000321333 2 7 0.000939038 0.000385272 -0.000214350 3 8 -0.000355073 -0.000306660 -0.000139208 4 16 -0.000553597 -0.000099341 -0.000056559 5 6 -0.000367194 0.000105284 -0.000036031 6 1 -0.000043709 0.000010860 -0.000005901 7 1 -0.000028774 0.000003246 -0.000004728 8 1 -0.000022222 0.000021433 0.000000136 9 1 -0.000009762 -0.000010961 0.000076535 10 1 0.000014879 -0.000018721 0.000039699 11 1 0.000096171 0.000026032 -0.000054487 12 7 0.000002901 -0.000014386 0.000063782 13 1 0.000000779 -0.000007340 0.000002653 14 1 0.000009666 -0.000008304 0.000007126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939038 RMS 0.000219475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 102 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 13.65658 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896723 0.382352 -0.485628 2 7 0 3.657356 -0.112712 0.402948 3 8 0 0.199075 -0.534860 -0.018128 4 16 0 -1.148132 -0.003006 -0.413413 5 6 0 -2.346893 -1.144375 0.308051 6 1 0 -2.189122 -2.118263 -0.159075 7 1 0 -2.167894 -1.221495 1.384515 8 1 0 -3.357922 -0.786593 0.107406 9 1 0 2.800685 -0.128368 -1.445376 10 1 0 2.312066 1.299755 -0.371317 11 1 0 3.637978 0.473765 1.241699 12 7 0 -1.624596 1.322459 0.533609 13 1 0 -1.430567 1.174503 1.524456 14 1 0 -1.131748 2.156487 0.223680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270125 0.000000 3 O 2.887410 3.509305 0.000000 4 S 4.063812 4.875571 1.501361 0.000000 5 C 5.518725 6.092974 2.638154 1.805620 0.000000 6 H 5.676754 6.206400 2.868888 2.371215 1.091585 7 H 5.632061 6.010525 2.835740 2.399411 1.093966 8 H 6.390517 7.053764 3.568103 2.401756 1.091076 9 H 1.091409 2.037261 2.995104 4.083358 5.532118 10 H 1.093855 2.098655 2.820511 3.697557 5.304829 11 H 1.881881 1.023638 3.798756 5.086606 6.269670 12 N 4.729162 5.475016 2.660793 1.697270 2.580283 13 H 4.836671 5.366718 2.820854 2.285089 2.774254 14 H 4.458616 5.302538 3.012127 2.251569 3.518435 6 7 8 9 10 6 H 0.000000 7 H 1.785305 0.000000 8 H 1.791773 1.798975 0.000000 9 H 5.523805 5.821511 6.385361 0.000000 10 H 5.655845 5.432283 6.060593 1.852534 0.000000 11 H 6.529615 6.049997 7.198454 2.878193 2.245468 12 N 3.554866 2.736954 2.763000 5.060078 4.039395 13 H 3.775181 2.510785 3.093319 5.331122 4.197255 14 H 4.420184 3.719126 3.692031 4.844619 3.598314 11 12 13 14 11 H 0.000000 12 N 5.377393 0.000000 13 H 5.124562 1.020449 0.000000 14 H 5.159283 1.017132 1.656986 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.9931301 0.9931403 0.9242661 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.6136945055 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.6093829727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.896723 0.382352 -0.485628 2 N 2 1.830 1.100 3.657356 -0.112712 0.402948 3 O 3 1.750 1.100 0.199075 -0.534860 -0.018128 4 S 4 2.018 1.100 -1.148132 -0.003006 -0.413413 5 C 5 1.925 1.100 -2.346893 -1.144375 0.308051 6 H 6 1.443 1.100 -2.189122 -2.118263 -0.159075 7 H 7 1.443 1.100 -2.167894 -1.221495 1.384515 8 H 8 1.443 1.100 -3.357922 -0.786593 0.107406 9 H 9 1.443 1.100 2.800685 -0.128368 -1.445376 10 H 10 1.443 1.100 2.312066 1.299755 -0.371317 11 H 11 1.443 1.100 3.637978 0.473765 1.241699 12 N 12 1.830 1.100 -1.624596 1.322459 0.533609 13 H 13 1.443 1.100 -1.430567 1.174503 1.524456 14 H 14 1.443 1.100 -1.131748 2.156487 0.223680 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00599 SCF Done: E(RwB97XD) = -663.761229988 A.U. after 10 cycles Convg = 0.8995D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294998 -0.000100139 0.000321398 2 7 0.000860763 0.000377194 -0.000216636 3 8 -0.000335701 -0.000290904 -0.000132506 4 16 -0.000513013 -0.000088365 -0.000056306 5 6 -0.000336323 0.000102077 -0.000037598 6 1 -0.000040790 0.000011927 -0.000005324 7 1 -0.000027260 0.000002690 -0.000003910 8 1 -0.000019595 0.000020333 0.000000716 9 1 -0.000007803 -0.000009740 0.000080922 10 1 0.000014484 -0.000017233 0.000037640 11 1 0.000088768 0.000023301 -0.000058587 12 7 0.000012450 -0.000015239 0.000060536 13 1 0.000000864 -0.000007155 0.000002510 14 1 0.000008159 -0.000008747 0.000007145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860763 RMS 0.000205440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 103 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 13.79048 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.900169 0.381602 -0.481763 2 7 0 3.670530 -0.108326 0.401299 3 8 0 0.195105 -0.538472 -0.019746 4 16 0 -1.151290 -0.003524 -0.413784 5 6 0 -2.352336 -1.142686 0.307455 6 1 0 -2.197081 -2.116624 -0.160411 7 1 0 -2.173153 -1.220965 1.383804 8 1 0 -3.362576 -0.782338 0.107418 9 1 0 2.796640 -0.132510 -1.438881 10 1 0 2.313755 1.297582 -0.364869 11 1 0 3.657383 0.480842 1.238294 12 7 0 -1.624403 1.322246 0.534482 13 1 0 -1.430298 1.173077 1.525129 14 1 0 -1.129831 2.155421 0.225006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270151 0.000000 3 O 2.894369 3.527163 0.000000 4 S 4.070291 4.891348 1.501405 0.000000 5 C 5.525861 6.111761 2.638483 1.805654 0.000000 6 H 5.685628 6.227169 2.869304 2.371301 1.091585 7 H 5.638011 6.029254 2.836264 2.399519 1.093966 8 H 6.397177 7.071437 3.568296 2.401664 1.091077 9 H 1.091377 2.037285 2.991109 4.080884 5.530108 10 H 1.093876 2.098673 2.824692 3.701595 5.308421 11 H 1.881972 1.023647 3.822177 5.107574 6.294365 12 N 4.731735 5.486400 2.660836 1.697266 2.580178 13 H 4.838078 5.378051 2.820989 2.285087 2.774102 14 H 4.459469 5.310282 3.012046 2.251567 3.518355 6 7 8 9 10 6 H 0.000000 7 H 1.785323 0.000000 8 H 1.791767 1.798966 0.000000 9 H 5.523445 5.818172 6.383514 0.000000 10 H 5.660940 5.434453 6.063815 1.852523 0.000000 11 H 6.555757 6.075564 7.221795 2.878254 2.245559 12 N 3.554808 2.736859 2.762771 5.055303 4.039619 13 H 3.775068 2.510626 3.093098 5.325121 4.195894 14 H 4.420173 3.719047 3.691802 4.839455 3.597517 11 12 13 14 11 H 0.000000 12 N 5.394495 0.000000 13 H 5.142564 1.020446 0.000000 14 H 5.171885 1.017131 1.656985 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0019595 0.9888122 0.9203977 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.4286321353 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.4243275320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.900169 0.381602 -0.481763 2 N 2 1.830 1.100 3.670530 -0.108326 0.401299 3 O 3 1.750 1.100 0.195105 -0.538472 -0.019746 4 S 4 2.018 1.100 -1.151290 -0.003524 -0.413784 5 C 5 1.925 1.100 -2.352336 -1.142686 0.307455 6 H 6 1.443 1.100 -2.197081 -2.116624 -0.160411 7 H 7 1.443 1.100 -2.173153 -1.220965 1.383804 8 H 8 1.443 1.100 -3.362576 -0.782338 0.107418 9 H 9 1.443 1.100 2.796640 -0.132510 -1.438881 10 H 10 1.443 1.100 2.313755 1.297582 -0.364869 11 H 11 1.443 1.100 3.657383 0.480842 1.238294 12 N 12 1.830 1.100 -1.624403 1.322246 0.534482 13 H 13 1.443 1.100 -1.430298 1.173077 1.525129 14 H 14 1.443 1.100 -1.129831 2.155421 0.225006 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00599 SCF Done: E(RwB97XD) = -663.761276948 A.U. after 10 cycles Convg = 0.8640D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275743 -0.000106843 0.000314464 2 7 0.000792009 0.000365161 -0.000211160 3 8 -0.000313314 -0.000276466 -0.000127165 4 16 -0.000474424 -0.000078685 -0.000055449 5 6 -0.000313624 0.000097485 -0.000037608 6 1 -0.000037928 0.000011625 -0.000005247 7 1 -0.000024927 0.000002390 -0.000003806 8 1 -0.000017601 0.000019092 0.000000790 9 1 -0.000006522 -0.000008949 0.000082900 10 1 0.000012064 -0.000016463 0.000035329 11 1 0.000080393 0.000020521 -0.000060790 12 7 0.000018550 -0.000014017 0.000058427 13 1 0.000001399 -0.000006666 0.000002503 14 1 0.000008183 -0.000008185 0.000006813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792009 RMS 0.000192248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 104 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 13.92438 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.903490 0.380732 -0.477794 2 7 0 3.683639 -0.103836 0.399655 3 8 0 0.191130 -0.542155 -0.021405 4 16 0 -1.154413 -0.004019 -0.414174 5 6 0 -2.357771 -1.140950 0.306815 6 1 0 -2.205079 -2.114914 -0.161843 7 1 0 -2.178369 -1.220448 1.383038 8 1 0 -3.367209 -0.777994 0.107441 9 1 0 2.792587 -0.136867 -1.432159 10 1 0 2.315119 1.295154 -0.358335 11 1 0 3.676569 0.488066 1.234794 12 7 0 -1.624097 1.322040 0.535384 13 1 0 -1.429909 1.171625 1.525822 14 1 0 -1.127776 2.154346 0.226371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270179 0.000000 3 O 2.901191 3.545001 0.000000 4 S 4.076599 4.907039 1.501448 0.000000 5 C 5.532811 6.130487 2.638784 1.805687 0.000000 6 H 5.694344 6.247937 2.869689 2.371381 1.091586 7 H 5.643737 6.047893 2.836736 2.399616 1.093966 8 H 6.403656 7.089029 3.568473 2.401579 1.091078 9 H 1.091339 2.037304 2.986982 4.078327 5.527965 10 H 1.093901 2.098707 2.828525 3.705215 5.311584 11 H 1.882054 1.023648 3.845474 5.128316 6.318868 12 N 4.734093 5.497601 2.660881 1.697261 2.580085 13 H 4.839250 5.389196 2.821121 2.285087 2.773970 14 H 4.460119 5.317813 3.011980 2.251565 3.518285 6 7 8 9 10 6 H 0.000000 7 H 1.785340 0.000000 8 H 1.791762 1.798959 0.000000 9 H 5.522955 5.814627 6.381574 0.000000 10 H 5.665630 5.436181 6.066608 1.852501 0.000000 11 H 6.581784 6.100925 7.244904 2.878299 2.245661 12 N 3.554760 2.736783 2.762556 5.050419 4.039415 13 H 3.774975 2.510497 3.092888 5.318954 4.194107 14 H 4.420166 3.718986 3.691588 4.834214 3.596334 11 12 13 14 11 H 0.000000 12 N 5.411261 0.000000 13 H 5.160238 1.020442 0.000000 14 H 5.184123 1.017131 1.656984 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0109614 0.9845630 0.9165928 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.2477787683 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.2434808105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.903490 0.380732 -0.477794 2 N 2 1.830 1.100 3.683639 -0.103836 0.399655 3 O 3 1.750 1.100 0.191130 -0.542155 -0.021405 4 S 4 2.018 1.100 -1.154413 -0.004019 -0.414174 5 C 5 1.925 1.100 -2.357771 -1.140950 0.306815 6 H 6 1.443 1.100 -2.205079 -2.114914 -0.161843 7 H 7 1.443 1.100 -2.178369 -1.220448 1.383038 8 H 8 1.443 1.100 -3.367209 -0.777994 0.107441 9 H 9 1.443 1.100 2.792587 -0.136867 -1.432159 10 H 10 1.443 1.100 2.315119 1.295154 -0.358335 11 H 11 1.443 1.100 3.676569 0.488066 1.234794 12 N 12 1.830 1.100 -1.624097 1.322040 0.535384 13 H 13 1.443 1.100 -1.429909 1.171625 1.525822 14 H 14 1.443 1.100 -1.127776 2.154346 0.226371 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00599 SCF Done: E(RwB97XD) = -663.761320878 A.U. after 10 cycles Convg = 0.8706D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000259674 -0.000112347 0.000313471 2 7 0.000725821 0.000356708 -0.000213831 3 8 -0.000296681 -0.000264126 -0.000122784 4 16 -0.000437870 -0.000071438 -0.000053799 5 6 -0.000291941 0.000093844 -0.000037642 6 1 -0.000035283 0.000011786 -0.000005065 7 1 -0.000022820 0.000002131 -0.000003868 8 1 -0.000015789 0.000017778 0.000000958 9 1 -0.000003499 -0.000009509 0.000079731 10 1 0.000011623 -0.000018092 0.000034595 11 1 0.000072110 0.000020594 -0.000057051 12 7 0.000024707 -0.000012818 0.000056209 13 1 0.000001864 -0.000006327 0.000002456 14 1 0.000008084 -0.000008184 0.000006620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725821 RMS 0.000180595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 105 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 14.05827 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.906698 0.379751 -0.473729 2 7 0 3.696688 -0.099202 0.398023 3 8 0 0.187136 -0.545934 -0.023113 4 16 0 -1.157504 -0.004496 -0.414584 5 6 0 -2.363194 -1.139164 0.306137 6 1 0 -2.213115 -2.113128 -0.163367 7 1 0 -2.183522 -1.219945 1.382220 8 1 0 -3.371822 -0.773565 0.107495 9 1 0 2.788795 -0.141297 -1.425324 10 1 0 2.315971 1.292337 -0.351648 11 1 0 3.695308 0.495346 1.231303 12 7 0 -1.623667 1.321838 0.536314 13 1 0 -1.429394 1.170137 1.526536 14 1 0 -1.125558 2.153254 0.227781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270210 0.000000 3 O 2.907914 3.562848 0.000000 4 S 4.082753 4.922649 1.501485 0.000000 5 C 5.539589 6.149157 2.639035 1.805712 0.000000 6 H 5.702916 6.268718 2.870012 2.371445 1.091587 7 H 5.649240 6.066431 2.837123 2.399694 1.093966 8 H 6.409974 7.106547 3.568621 2.401508 1.091079 9 H 1.091296 2.037312 2.983045 4.075976 5.526000 10 H 1.093927 2.098754 2.831804 3.708202 5.314081 11 H 1.882126 1.023642 3.868474 5.148646 6.342948 12 N 4.736235 5.508599 2.660928 1.697256 2.580003 13 H 4.840192 5.400137 2.821255 2.285090 2.773848 14 H 4.460551 5.325092 3.011931 2.251564 3.518224 6 7 8 9 10 6 H 0.000000 7 H 1.785355 0.000000 8 H 1.791758 1.798954 0.000000 9 H 5.522658 5.811172 6.379851 0.000000 10 H 5.669679 5.437214 6.068752 1.852471 0.000000 11 H 6.607472 6.125817 7.267558 2.878324 2.245774 12 N 3.554715 2.736723 2.762363 5.045652 4.038576 13 H 3.774894 2.510384 3.092683 5.312858 4.191690 14 H 4.420157 3.718936 3.691401 4.829066 3.594585 11 12 13 14 11 H 0.000000 12 N 5.427485 0.000000 13 H 5.177362 1.020439 0.000000 14 H 5.195812 1.017131 1.656985 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0201035 0.9803910 0.9128521 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.0713648268 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.0670732148 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.906698 0.379751 -0.473729 2 N 2 1.830 1.100 3.696688 -0.099202 0.398023 3 O 3 1.750 1.100 0.187136 -0.545934 -0.023113 4 S 4 2.018 1.100 -1.157504 -0.004496 -0.414584 5 C 5 1.925 1.100 -2.363194 -1.139164 0.306137 6 H 6 1.443 1.100 -2.213115 -2.113128 -0.163367 7 H 7 1.443 1.100 -2.183522 -1.219945 1.382220 8 H 8 1.443 1.100 -3.371822 -0.773565 0.107495 9 H 9 1.443 1.100 2.788795 -0.141297 -1.425324 10 H 10 1.443 1.100 2.315971 1.292337 -0.351648 11 H 11 1.443 1.100 3.695308 0.495346 1.231303 12 N 12 1.830 1.100 -1.623667 1.321838 0.536314 13 H 13 1.443 1.100 -1.429394 1.170137 1.526536 14 H 14 1.443 1.100 -1.125558 2.153254 0.227781 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00599 SCF Done: E(RwB97XD) = -663.761362078 A.U. after 10 cycles Convg = 0.9234D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247548 -0.000114647 0.000317855 2 7 0.000662665 0.000350126 -0.000222430 3 8 -0.000277638 -0.000253371 -0.000119962 4 16 -0.000406167 -0.000065936 -0.000052234 5 6 -0.000274754 0.000090336 -0.000037564 6 1 -0.000032979 0.000011730 -0.000004860 7 1 -0.000020977 0.000001813 -0.000003735 8 1 -0.000013972 0.000016712 0.000001094 9 1 -0.000001384 -0.000012047 0.000071224 10 1 0.000012507 -0.000021753 0.000035291 11 1 0.000063996 0.000023145 -0.000047709 12 7 0.000030986 -0.000011947 0.000054187 13 1 0.000002232 -0.000005960 0.000002440 14 1 0.000007938 -0.000008203 0.000006404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662665 RMS 0.000170424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 106 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 14.19217 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909788 0.378689 -0.469549 2 7 0 3.709661 -0.094413 0.396408 3 8 0 0.183142 -0.549806 -0.024898 4 16 0 -1.160559 -0.004969 -0.415013 5 6 0 -2.368618 -1.137331 0.305428 6 1 0 -2.221219 -2.111273 -0.164974 7 1 0 -2.188642 -1.219458 1.381359 8 1 0 -3.376420 -0.769029 0.107577 9 1 0 2.785283 -0.145721 -1.418410 10 1 0 2.316294 1.289134 -0.344728 11 1 0 3.713552 0.502642 1.227881 12 7 0 -1.623101 1.321630 0.537275 13 1 0 -1.428737 1.168609 1.527272 14 1 0 -1.123170 2.152132 0.229229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270238 0.000000 3 O 2.914518 3.580672 0.000000 4 S 4.088752 4.938162 1.501523 0.000000 5 C 5.546213 6.167773 2.639277 1.805737 0.000000 6 H 5.711383 6.289531 2.870322 2.371504 1.091589 7 H 5.654548 6.084885 2.837490 2.399768 1.093967 8 H 6.416131 7.123978 3.568766 2.401442 1.091080 9 H 1.091258 2.037320 2.979312 4.073854 5.524274 10 H 1.093950 2.098799 2.834489 3.710546 5.315904 11 H 1.882198 1.023639 3.891130 5.168532 6.366570 12 N 4.738134 5.519364 2.660982 1.697252 2.579930 13 H 4.840875 5.410842 2.821407 2.285099 2.773742 14 H 4.460733 5.332088 3.011893 2.251562 3.518170 6 7 8 9 10 6 H 0.000000 7 H 1.785368 0.000000 8 H 1.791756 1.798950 0.000000 9 H 5.522640 5.807886 6.378380 0.000000 10 H 5.673103 5.437541 6.070223 1.852446 0.000000 11 H 6.632804 6.150209 7.289713 2.878352 2.245885 12 N 3.554676 2.736685 2.762177 5.040999 4.037056 13 H 3.774831 2.510301 3.092482 5.306833 4.188576 14 H 4.420150 3.718905 3.691222 4.823987 3.592228 11 12 13 14 11 H 0.000000 12 N 5.443119 0.000000 13 H 5.193870 1.020435 0.000000 14 H 5.206918 1.017132 1.656986 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0294035 0.9762972 0.9091773 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.8990933834 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.8948078036 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.909788 0.378689 -0.469549 2 N 2 1.830 1.100 3.709661 -0.094413 0.396408 3 O 3 1.750 1.100 0.183142 -0.549806 -0.024898 4 S 4 2.018 1.100 -1.160559 -0.004969 -0.415013 5 C 5 1.925 1.100 -2.368618 -1.137331 0.305428 6 H 6 1.443 1.100 -2.221219 -2.111273 -0.164974 7 H 7 1.443 1.100 -2.188642 -1.219458 1.381359 8 H 8 1.443 1.100 -3.376420 -0.769029 0.107577 9 H 9 1.443 1.100 2.785283 -0.145721 -1.418410 10 H 10 1.443 1.100 2.316294 1.289134 -0.344728 11 H 11 1.443 1.100 3.713552 0.502642 1.227881 12 N 12 1.830 1.100 -1.623101 1.321630 0.537275 13 H 13 1.443 1.100 -1.428737 1.168609 1.527272 14 H 14 1.443 1.100 -1.123170 2.152132 0.229229 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00599 SCF Done: E(RwB97XD) = -663.761400679 A.U. after 10 cycles Convg = 0.9438D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234463 -0.000115343 0.000321719 2 7 0.000602336 0.000342107 -0.000228075 3 8 -0.000256726 -0.000240293 -0.000119534 4 16 -0.000376430 -0.000062195 -0.000051476 5 6 -0.000258222 0.000087034 -0.000037123 6 1 -0.000030963 0.000011917 -0.000004561 7 1 -0.000019342 0.000001561 -0.000003580 8 1 -0.000012103 0.000015712 0.000001243 9 1 0.000000473 -0.000013191 0.000064399 10 1 0.000012313 -0.000025961 0.000036092 11 1 0.000056137 0.000024435 -0.000040141 12 7 0.000037447 -0.000011764 0.000052285 13 1 0.000002737 -0.000005740 0.000002556 14 1 0.000007880 -0.000008279 0.000006197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602336 RMS 0.000160626 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 107 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 14.32607 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.912688 0.377542 -0.465183 2 7 0 3.722564 -0.089487 0.394806 3 8 0 0.179183 -0.553730 -0.026822 4 16 0 -1.163580 -0.005440 -0.415475 5 6 0 -2.374035 -1.135448 0.304702 6 1 0 -2.229406 -2.109346 -0.166652 7 1 0 -2.193715 -1.218986 1.380467 8 1 0 -3.380986 -0.764364 0.107708 9 1 0 2.782035 -0.150027 -1.411420 10 1 0 2.315870 1.285423 -0.337359 11 1 0 3.731235 0.509822 1.224611 12 7 0 -1.622379 1.321406 0.538272 13 1 0 -1.427887 1.167020 1.528029 14 1 0 -1.120592 2.150970 0.230717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270274 0.000000 3 O 2.920870 3.598450 0.000000 4 S 4.094522 4.953587 1.501561 0.000000 5 C 5.552594 6.186330 2.639550 1.805762 0.000000 6 H 5.719691 6.310390 2.870679 2.371565 1.091591 7 H 5.659566 6.103250 2.837900 2.399851 1.093967 8 H 6.422031 7.141310 3.568930 2.401370 1.091081 9 H 1.091221 2.037330 2.975723 4.071939 5.522788 10 H 1.093975 2.098865 2.836256 3.712008 5.316773 11 H 1.882265 1.023632 3.913349 5.187928 6.389638 12 N 4.739687 5.529884 2.661032 1.697248 2.579859 13 H 4.841154 5.421269 2.821564 2.285111 2.773642 14 H 4.460569 5.338796 3.011834 2.251558 3.518115 6 7 8 9 10 6 H 0.000000 7 H 1.785383 0.000000 8 H 1.791755 1.798946 0.000000 9 H 5.522945 5.804774 6.377145 0.000000 10 H 5.675662 5.436852 6.070739 1.852413 0.000000 11 H 6.657695 6.173987 7.311273 2.878375 2.246011 12 N 3.554639 2.736660 2.761977 5.036395 4.034579 13 H 3.774779 2.510238 3.092273 5.300795 4.184425 14 H 4.420143 3.718887 3.691027 4.818890 3.589033 11 12 13 14 11 H 0.000000 12 N 5.458105 0.000000 13 H 5.209656 1.020432 0.000000 14 H 5.217415 1.017132 1.656987 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0389741 0.9722956 0.9055823 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.7320374363 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.7277574479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.912688 0.377542 -0.465183 2 N 2 1.830 1.100 3.722564 -0.089487 0.394806 3 O 3 1.750 1.100 0.179183 -0.553730 -0.026822 4 S 4 2.018 1.100 -1.163580 -0.005440 -0.415475 5 C 5 1.925 1.100 -2.374035 -1.135448 0.304702 6 H 6 1.443 1.100 -2.229406 -2.109346 -0.166652 7 H 7 1.443 1.100 -2.193715 -1.218986 1.380467 8 H 8 1.443 1.100 -3.380986 -0.764364 0.107708 9 H 9 1.443 1.100 2.782035 -0.150027 -1.411420 10 H 10 1.443 1.100 2.315870 1.285423 -0.337359 11 H 11 1.443 1.100 3.731235 0.509822 1.224611 12 N 12 1.830 1.100 -1.622379 1.321406 0.538272 13 H 13 1.443 1.100 -1.427887 1.167020 1.528029 14 H 14 1.443 1.100 -1.120592 2.150970 0.230717 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761436835 A.U. after 10 cycles Convg = 0.9484D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227998 -0.000115587 0.000336078 2 7 0.000537054 0.000337352 -0.000245009 3 8 -0.000242246 -0.000229280 -0.000120539 4 16 -0.000346921 -0.000056879 -0.000052275 5 6 -0.000240398 0.000083322 -0.000036032 6 1 -0.000028873 0.000012155 -0.000004074 7 1 -0.000017367 0.000001310 -0.000003383 8 1 -0.000010023 0.000014630 0.000001429 9 1 0.000001713 -0.000015447 0.000055824 10 1 0.000015050 -0.000033092 0.000038400 11 1 0.000049158 0.000027407 -0.000029436 12 7 0.000043676 -0.000011966 0.000050592 13 1 0.000003278 -0.000005736 0.000002558 14 1 0.000007903 -0.000008189 0.000005869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537054 RMS 0.000152388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 108 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 14.45996 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915412 0.376356 -0.460591 2 7 0 3.735356 -0.084459 0.393222 3 8 0 0.175238 -0.557736 -0.028905 4 16 0 -1.166565 -0.005899 -0.415983 5 6 0 -2.379420 -1.133516 0.303959 6 1 0 -2.237654 -2.107343 -0.168414 7 1 0 -2.198676 -1.218539 1.379537 8 1 0 -3.385507 -0.759588 0.107929 9 1 0 2.778901 -0.154193 -1.404308 10 1 0 2.314903 1.281348 -0.329469 11 1 0 3.748487 0.516890 1.221500 12 7 0 -1.621486 1.321164 0.539313 13 1 0 -1.426828 1.165354 1.528810 14 1 0 -1.117808 2.149768 0.232258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270297 0.000000 3 O 2.927017 3.616161 0.000000 4 S 4.100079 4.968884 1.501596 0.000000 5 C 5.558732 6.204754 2.639811 1.805784 0.000000 6 H 5.727846 6.331220 2.871027 2.371622 1.091592 7 H 5.664244 6.121413 2.838281 2.399926 1.093968 8 H 6.427688 7.158483 3.569086 2.401299 1.091083 9 H 1.091201 2.037347 2.972144 4.070071 5.521370 10 H 1.093990 2.098903 2.837381 3.712830 5.316904 11 H 1.882337 1.023639 3.935281 5.206956 6.412251 12 N 4.740877 5.540115 2.661081 1.697245 2.579789 13 H 4.841001 5.431366 2.821725 2.285124 2.773535 14 H 4.460033 5.345173 3.011768 2.251553 3.518062 6 7 8 9 10 6 H 0.000000 7 H 1.785398 0.000000 8 H 1.791753 1.798942 0.000000 9 H 5.523410 5.801629 6.375994 0.000000 10 H 5.677582 5.435304 6.070536 1.852390 0.000000 11 H 6.682241 6.197212 7.332347 2.878423 2.246121 12 N 3.554603 2.736644 2.761774 5.031674 4.031318 13 H 3.774726 2.510175 3.092043 5.294577 4.179379 14 H 4.420134 3.718873 3.690836 4.813618 3.585135 11 12 13 14 11 H 0.000000 12 N 5.472553 0.000000 13 H 5.224828 1.020428 0.000000 14 H 5.227400 1.017132 1.656988 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0487100 0.9683942 0.9020718 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.5706599475 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.5663851450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.915412 0.376356 -0.460591 2 N 2 1.830 1.100 3.735356 -0.084459 0.393222 3 O 3 1.750 1.100 0.175238 -0.557736 -0.028905 4 S 4 2.018 1.100 -1.166565 -0.005899 -0.415983 5 C 5 1.925 1.100 -2.379420 -1.133516 0.303959 6 H 6 1.443 1.100 -2.237654 -2.107343 -0.168414 7 H 7 1.443 1.100 -2.198676 -1.218539 1.379537 8 H 8 1.443 1.100 -3.385507 -0.759588 0.107929 9 H 9 1.443 1.100 2.778901 -0.154193 -1.404308 10 H 10 1.443 1.100 2.314903 1.281348 -0.329469 11 H 11 1.443 1.100 3.748487 0.516890 1.221500 12 N 12 1.830 1.100 -1.621486 1.321164 0.539313 13 H 13 1.443 1.100 -1.426828 1.165354 1.528810 14 H 14 1.443 1.100 -1.117808 2.149768 0.232258 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761470829 A.U. after 10 cycles Convg = 0.8783D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214835 -0.000113681 0.000336963 2 7 0.000491042 0.000330385 -0.000243202 3 8 -0.000231300 -0.000220836 -0.000121930 4 16 -0.000321477 -0.000051181 -0.000054206 5 6 -0.000224028 0.000079519 -0.000034632 6 1 -0.000026742 0.000012148 -0.000003568 7 1 -0.000015424 0.000000865 -0.000003009 8 1 -0.000008350 0.000013734 0.000001570 9 1 0.000003449 -0.000012566 0.000055237 10 1 0.000013920 -0.000036239 0.000038353 11 1 0.000041861 0.000023983 -0.000028524 12 7 0.000050615 -0.000012561 0.000048706 13 1 0.000003847 -0.000005591 0.000002600 14 1 0.000007753 -0.000007978 0.000005642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491042 RMS 0.000144899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 109 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 14.59385 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.917937 0.375179 -0.455762 2 7 0 3.748065 -0.079330 0.391631 3 8 0 0.171295 -0.561844 -0.031133 4 16 0 -1.169514 -0.006346 -0.416538 5 6 0 -2.384760 -1.131543 0.303206 6 1 0 -2.245929 -2.105271 -0.170246 7 1 0 -2.203501 -1.218115 1.378574 8 1 0 -3.389981 -0.754729 0.108250 9 1 0 2.776204 -0.157864 -1.397245 10 1 0 2.312994 1.276696 -0.320850 11 1 0 3.764971 0.523534 1.218711 12 7 0 -1.620407 1.320911 0.540385 13 1 0 -1.425535 1.163629 1.529603 14 1 0 -1.114820 2.148534 0.233825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270341 0.000000 3 O 2.932979 3.633845 0.000000 4 S 4.105406 4.984079 1.501627 0.000000 5 C 5.564607 6.223063 2.640030 1.805804 0.000000 6 H 5.735823 6.352015 2.871322 2.371670 1.091594 7 H 5.668554 6.139383 2.838595 2.399988 1.093969 8 H 6.433089 7.175525 3.569218 2.401241 1.091084 9 H 1.091152 2.037342 2.969009 4.068591 5.520429 10 H 1.094025 2.099015 2.837436 3.712575 5.315822 11 H 1.882375 1.023617 3.956598 5.225319 6.434022 12 N 4.741655 5.550071 2.661127 1.697238 2.579733 13 H 4.840359 5.441145 2.821882 2.285137 2.773442 14 H 4.459087 5.351255 3.011718 2.251549 3.518021 6 7 8 9 10 6 H 0.000000 7 H 1.785411 0.000000 8 H 1.791753 1.798940 0.000000 9 H 5.524467 5.798859 6.375312 0.000000 10 H 5.678394 5.432389 6.069163 1.852337 0.000000 11 H 6.706023 6.219450 7.352580 2.878401 2.246273 12 N 3.554574 2.736642 2.761596 5.027064 4.026826 13 H 3.774684 2.510128 3.091826 5.288420 4.172956 14 H 4.420129 3.718871 3.690673 4.808319 3.580178 11 12 13 14 11 H 0.000000 12 N 5.486186 0.000000 13 H 5.239058 1.020423 0.000000 14 H 5.236697 1.017132 1.656992 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0585555 0.9645955 0.8986490 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.4151278482 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.4108577271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.917937 0.375179 -0.455762 2 N 2 1.830 1.100 3.748065 -0.079330 0.391631 3 O 3 1.750 1.100 0.171295 -0.561844 -0.031133 4 S 4 2.018 1.100 -1.169514 -0.006346 -0.416538 5 C 5 1.925 1.100 -2.384760 -1.131543 0.303206 6 H 6 1.443 1.100 -2.245929 -2.105271 -0.170246 7 H 7 1.443 1.100 -2.203501 -1.218115 1.378574 8 H 8 1.443 1.100 -3.389981 -0.754729 0.108250 9 H 9 1.443 1.100 2.776204 -0.157864 -1.397245 10 H 10 1.443 1.100 2.312994 1.276696 -0.320850 11 H 11 1.443 1.100 3.764971 0.523534 1.218711 12 N 12 1.830 1.100 -1.620407 1.320911 0.540385 13 H 13 1.443 1.100 -1.425535 1.163629 1.529603 14 H 14 1.443 1.100 -1.114820 2.148534 0.233825 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761503014 A.U. after 10 cycles Convg = 0.7217D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219490 -0.000105249 0.000368498 2 7 0.000426052 0.000329551 -0.000279674 3 8 -0.000225666 -0.000215745 -0.000123528 4 16 -0.000300162 -0.000047721 -0.000056152 5 6 -0.000209787 0.000076810 -0.000033490 6 1 -0.000025030 0.000012326 -0.000003058 7 1 -0.000013582 0.000000495 -0.000002610 8 1 -0.000006556 0.000012863 0.000001740 9 1 0.000001887 -0.000019720 0.000035334 10 1 0.000025400 -0.000051355 0.000043003 11 1 0.000038975 0.000034081 -0.000005371 12 7 0.000056741 -0.000012899 0.000047019 13 1 0.000004453 -0.000005519 0.000003016 14 1 0.000007787 -0.000007917 0.000005274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426052 RMS 0.000141350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 110 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 14.72774 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.920424 0.374090 -0.450712 2 7 0 3.760558 -0.074176 0.390068 3 8 0 0.167318 -0.566078 -0.033509 4 16 0 -1.172444 -0.006785 -0.417141 5 6 0 -2.390066 -1.129532 0.302444 6 1 0 -2.254259 -2.103122 -0.172168 7 1 0 -2.208174 -1.217738 1.377574 8 1 0 -3.394418 -0.749784 0.108707 9 1 0 2.773165 -0.161528 -1.389938 10 1 0 2.311446 1.272245 -0.311841 11 1 0 3.781558 0.530296 1.215963 12 7 0 -1.619154 1.320637 0.541500 13 1 0 -1.424016 1.161826 1.530416 14 1 0 -1.111626 2.147253 0.235433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270307 0.000000 3 O 2.938974 3.651405 0.000000 4 S 4.110689 4.999064 1.501647 0.000000 5 C 5.570406 6.241124 2.640181 1.805814 0.000000 6 H 5.743824 6.372657 2.871544 2.371701 1.091594 7 H 5.672659 6.157001 2.838798 2.400030 1.093969 8 H 6.438421 7.192308 3.569304 2.401193 1.091085 9 H 1.091200 2.037399 2.965468 4.066708 5.519071 10 H 1.093993 2.098916 2.837990 3.712748 5.315082 11 H 1.882488 1.023684 3.978184 5.243818 6.455888 12 N 4.742173 5.559652 2.661167 1.697230 2.579686 13 H 4.839375 5.450495 2.822030 2.285151 2.773353 14 H 4.457838 5.356942 3.011676 2.251540 3.517985 6 7 8 9 10 6 H 0.000000 7 H 1.785421 0.000000 8 H 1.791752 1.798938 0.000000 9 H 5.525192 5.795553 6.374250 0.000000 10 H 5.679637 5.429650 6.068142 1.852345 0.000000 11 H 6.729999 6.241685 7.372873 2.878575 2.246309 12 N 3.554547 2.736661 2.761433 5.021926 4.022456 13 H 3.774650 2.510098 3.091600 5.281672 4.166507 14 H 4.420118 3.718880 3.690532 4.802489 3.575272 11 12 13 14 11 H 0.000000 12 N 5.499749 0.000000 13 H 5.253162 1.020418 0.000000 14 H 5.245878 1.017132 1.656996 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0683114 0.9608831 0.8952939 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.2639164829 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.2596509440 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.920424 0.374090 -0.450712 2 N 2 1.830 1.100 3.760558 -0.074176 0.390068 3 O 3 1.750 1.100 0.167318 -0.566078 -0.033509 4 S 4 2.018 1.100 -1.172444 -0.006785 -0.417141 5 C 5 1.925 1.100 -2.390066 -1.129532 0.302444 6 H 6 1.443 1.100 -2.254259 -2.103122 -0.172168 7 H 7 1.443 1.100 -2.208174 -1.217738 1.377574 8 H 8 1.443 1.100 -3.394418 -0.749784 0.108707 9 H 9 1.443 1.100 2.773165 -0.161528 -1.389938 10 H 10 1.443 1.100 2.311446 1.272245 -0.311841 11 H 11 1.443 1.100 3.781558 0.530296 1.215963 12 N 12 1.830 1.100 -1.619154 1.320637 0.541500 13 H 13 1.443 1.100 -1.424016 1.161826 1.530416 14 H 14 1.443 1.100 -1.111626 2.147253 0.235433 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761533729 A.U. after 10 cycles Convg = 0.9443D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175177 -0.000108768 0.000305569 2 7 0.000450498 0.000313171 -0.000198426 3 8 -0.000213569 -0.000213294 -0.000124381 4 16 -0.000287589 -0.000043950 -0.000058991 5 6 -0.000199233 0.000074992 -0.000031972 6 1 -0.000023579 0.000011443 -0.000002787 7 1 -0.000011940 0.000000089 -0.000002090 8 1 -0.000005955 0.000012480 0.000001717 9 1 0.000010152 0.000003827 0.000071983 10 1 0.000003770 -0.000028038 0.000033737 11 1 0.000026906 0.000003949 -0.000048272 12 7 0.000062426 -0.000013128 0.000045236 13 1 0.000005041 -0.000005525 0.000003690 14 1 0.000007896 -0.000007249 0.000004987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450498 RMS 0.000132287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.920446 0.374074 -0.450636 2 7 0 3.760559 -0.074135 0.390021 3 8 0 0.167300 -0.566077 -0.033499 4 16 0 -1.172441 -0.006774 -0.417148 5 6 0 -2.390039 -1.129543 0.302413 6 1 0 -2.254208 -2.103117 -0.172206 7 1 0 -2.208142 -1.217766 1.377543 8 1 0 -3.394391 -0.749818 0.108676 9 1 0 2.773658 -0.161274 -1.389968 10 1 0 2.311069 1.271928 -0.311563 11 1 0 3.781055 0.530039 1.216046 12 7 0 -1.619161 1.320624 0.541499 13 1 0 -1.424041 1.161806 1.530419 14 1 0 -1.111644 2.147247 0.235444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270191 0.000000 3 O 2.938996 3.651422 0.000000 4 S 4.110704 4.999054 1.501637 0.000000 5 C 5.570386 6.241107 2.640136 1.805803 0.000000 6 H 5.743783 6.372620 2.871486 2.371681 1.091586 7 H 5.672619 6.156986 2.838743 2.400019 1.093971 8 H 6.438410 7.192288 3.569260 2.401181 1.091076 9 H 1.091095 2.037137 2.965970 4.067179 5.519553 10 H 1.093994 2.098840 2.837486 3.712286 5.314551 11 H 1.882233 1.023603 3.977695 5.243340 6.455334 12 N 4.742186 5.559648 2.661149 1.697219 2.579677 13 H 4.839387 5.450516 2.822018 2.285148 2.773343 14 H 4.457869 5.356939 3.011670 2.251528 3.517973 6 7 8 9 10 6 H 0.000000 7 H 1.785410 0.000000 8 H 1.791739 1.798940 0.000000 9 H 5.525680 5.796000 6.374727 0.000000 10 H 5.679093 5.429081 6.067646 1.852300 0.000000 11 H 6.729424 6.241104 7.372335 2.878206 2.246074 12 N 3.554527 2.736657 2.761432 5.022296 4.022039 13 H 3.774630 2.510089 3.091592 5.282034 4.166062 14 H 4.420093 3.718872 3.690527 4.802791 3.574963 11 12 13 14 11 H 0.000000 12 N 5.499307 0.000000 13 H 5.252712 1.020420 0.000000 14 H 5.245517 1.017128 1.656999 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0685170 0.9608918 0.8953012 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.2683343961 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.2640688428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.920446 0.374074 -0.450636 2 N 2 1.830 1.100 3.760559 -0.074135 0.390021 3 O 3 1.750 1.100 0.167300 -0.566077 -0.033499 4 S 4 2.018 1.100 -1.172441 -0.006774 -0.417148 5 C 5 1.925 1.100 -2.390039 -1.129543 0.302413 6 H 6 1.443 1.100 -2.254208 -2.103117 -0.172206 7 H 7 1.443 1.100 -2.208142 -1.217766 1.377543 8 H 8 1.443 1.100 -3.394391 -0.749818 0.108676 9 H 9 1.443 1.100 2.773658 -0.161274 -1.389968 10 H 10 1.443 1.100 2.311069 1.271928 -0.311563 11 H 11 1.443 1.100 3.781055 0.530039 1.216046 12 N 12 1.830 1.100 -1.619161 1.320624 0.541499 13 H 13 1.443 1.100 -1.424041 1.161806 1.530419 14 H 14 1.443 1.100 -1.111644 2.147247 0.235444 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761533779 A.U. after 8 cycles Convg = 0.3171D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087052 -0.000042134 0.000232993 2 7 0.000542452 0.000244897 -0.000118558 3 8 -0.000202003 -0.000216331 -0.000123393 4 16 -0.000292735 -0.000044793 -0.000062426 5 6 -0.000198453 0.000076104 -0.000028176 6 1 -0.000023260 0.000006388 -0.000005431 7 1 -0.000012600 0.000000989 -0.000003127 8 1 -0.000011859 0.000013985 0.000001733 9 1 -0.000013032 -0.000019980 -0.000000331 10 1 0.000002053 -0.000030296 0.000032907 11 1 0.000048404 0.000032488 0.000017637 12 7 0.000059587 -0.000012305 0.000049584 13 1 0.000004926 -0.000005049 0.000002039 14 1 0.000009469 -0.000003963 0.000004547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542452 RMS 0.000127808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000003 Magnitude of corrector gradient = 0.0008212082 Magnitude of analytic gradient = 0.0008282898 Magnitude of difference = 0.0000781444 Angle between gradients (degrees)= 5.4085 Pt111 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 111 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13386 NET REACTION COORDINATE UP TO THIS POINT = 14.86160 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.922230 0.372815 -0.445437 2 7 0 3.773173 -0.068727 0.388238 3 8 0 0.163410 -0.570298 -0.035938 4 16 0 -1.175298 -0.007204 -0.417773 5 6 0 -2.395090 -1.127644 0.301705 6 1 0 -2.262001 -2.101089 -0.173958 7 1 0 -2.212530 -1.217352 1.376596 8 1 0 -3.398651 -0.745263 0.109140 9 1 0 2.770502 -0.164546 -1.382899 10 1 0 2.307575 1.266422 -0.301787 11 1 0 3.796941 0.536398 1.213527 12 7 0 -1.617846 1.320342 0.542591 13 1 0 -1.422347 1.160086 1.531193 14 1 0 -1.108564 2.146015 0.236906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270464 0.000000 3 O 2.944188 3.669045 0.000000 4 S 4.115206 5.014061 1.501670 0.000000 5 C 5.575257 6.259094 2.640182 1.805803 0.000000 6 H 5.750665 6.392956 2.871409 2.371650 1.091588 7 H 5.675756 6.174531 2.838842 2.400015 1.093968 8 H 6.442918 7.209068 3.569306 2.401181 1.091069 9 H 1.091152 2.037513 2.962409 4.065164 5.518042 10 H 1.094061 2.099223 2.835782 3.710254 5.311385 11 H 1.882562 1.023642 3.998561 5.261160 6.476241 12 N 4.741972 5.569239 2.661220 1.697211 2.579683 13 H 4.837583 5.459831 2.822190 2.285185 2.773369 14 H 4.456135 5.362774 3.011764 2.251535 3.517980 6 7 8 9 10 6 H 0.000000 7 H 1.785401 0.000000 8 H 1.791755 1.798944 0.000000 9 H 5.526103 5.792566 6.373528 0.000000 10 H 5.677807 5.423786 6.064384 1.852235 0.000000 11 H 6.752202 6.262266 7.391811 2.878598 2.246625 12 N 3.554514 2.736623 2.761498 5.016971 4.015571 13 H 3.774629 2.510080 3.091661 5.275089 4.157336 14 H 4.420081 3.718854 3.690570 4.796834 3.568456 11 12 13 14 11 H 0.000000 12 N 5.512227 0.000000 13 H 5.266010 1.020410 0.000000 14 H 5.254392 1.017127 1.657014 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0784394 0.9573426 0.8920815 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.1232174741 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.1189553942 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.922230 0.372815 -0.445437 2 N 2 1.830 1.100 3.773173 -0.068727 0.388238 3 O 3 1.750 1.100 0.163410 -0.570298 -0.035938 4 S 4 2.018 1.100 -1.175298 -0.007204 -0.417773 5 C 5 1.925 1.100 -2.395090 -1.127644 0.301705 6 H 6 1.443 1.100 -2.262001 -2.101089 -0.173958 7 H 7 1.443 1.100 -2.212530 -1.217352 1.376596 8 H 8 1.443 1.100 -3.398651 -0.745263 0.109140 9 H 9 1.443 1.100 2.770502 -0.164546 -1.382899 10 H 10 1.443 1.100 2.307575 1.266422 -0.301787 11 H 11 1.443 1.100 3.796941 0.536398 1.213527 12 N 12 1.830 1.100 -1.617846 1.320342 0.542591 13 H 13 1.443 1.100 -1.422347 1.160086 1.531193 14 H 14 1.443 1.100 -1.108564 2.146015 0.236906 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761563118 A.U. after 10 cycles Convg = 0.9447D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275544 -0.000122568 0.000426793 2 7 0.000263899 0.000355013 -0.000350571 3 8 -0.000202226 -0.000208611 -0.000127743 4 16 -0.000273230 -0.000046019 -0.000060416 5 6 -0.000182634 0.000071544 -0.000025991 6 1 -0.000026899 0.000006521 -0.000005676 7 1 -0.000013289 0.000000572 0.000000144 8 1 -0.000014375 0.000016296 0.000000657 9 1 0.000017655 -0.000010422 0.000054706 10 1 0.000041877 -0.000066726 0.000052037 11 1 0.000033091 0.000031655 -0.000015544 12 7 0.000063278 -0.000015722 0.000040956 13 1 0.000006556 -0.000007001 0.000005913 14 1 0.000010753 -0.000004534 0.000004734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426793 RMS 0.000140941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.922602 0.372982 -0.445351 2 7 0 3.772934 -0.068784 0.388285 3 8 0 0.163363 -0.570387 -0.036003 4 16 0 -1.175321 -0.007237 -0.417787 5 6 0 -2.395225 -1.127558 0.301712 6 1 0 -2.262457 -2.100993 -0.174080 7 1 0 -2.212607 -1.217411 1.376587 8 1 0 -3.398731 -0.744911 0.109283 9 1 0 2.770853 -0.164433 -1.382735 10 1 0 2.308490 1.266816 -0.301661 11 1 0 3.796969 0.536477 1.213490 12 7 0 -1.617756 1.320325 0.542607 13 1 0 -1.422279 1.159977 1.531207 14 1 0 -1.108313 2.145931 0.236993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270107 0.000000 3 O 2.944641 3.668873 0.000000 4 S 4.115617 5.013858 1.501657 0.000000 5 C 5.575751 6.258968 2.640239 1.805813 0.000000 6 H 5.751432 6.393127 2.871658 2.371723 1.091595 7 H 5.676194 6.174365 2.838888 2.400054 1.093974 8 H 6.443334 7.208868 3.569325 2.401149 1.091088 9 H 1.091115 2.037112 2.962682 4.065479 5.518453 10 H 1.093946 2.098678 2.836804 3.711285 5.312440 11 H 1.882286 1.023661 3.998684 5.261213 6.476389 12 N 4.742190 5.568930 2.661197 1.697212 2.579655 13 H 4.837782 5.459521 2.822157 2.285160 2.773283 14 H 4.456143 5.362315 3.011656 2.251524 3.517963 6 7 8 9 10 6 H 0.000000 7 H 1.785432 0.000000 8 H 1.791751 1.798946 0.000000 9 H 5.526782 5.792882 6.373918 0.000000 10 H 5.679081 5.424778 6.065335 1.852288 0.000000 11 H 6.752647 6.262406 7.391842 2.878293 2.246030 12 N 3.554532 2.736691 2.761312 5.017104 4.016349 13 H 3.774630 2.510080 3.091413 5.275175 4.158059 14 H 4.420112 3.718899 3.690433 4.796793 3.568968 11 12 13 14 11 H 0.000000 12 N 5.512146 0.000000 13 H 5.265952 1.020418 0.000000 14 H 5.254111 1.017132 1.657006 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0785241 0.9573149 0.8920582 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.1256797323 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.1214181705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.922602 0.372982 -0.445351 2 N 2 1.830 1.100 3.772934 -0.068784 0.388285 3 O 3 1.750 1.100 0.163363 -0.570387 -0.036003 4 S 4 2.018 1.100 -1.175321 -0.007237 -0.417787 5 C 5 1.925 1.100 -2.395225 -1.127558 0.301712 6 H 6 1.443 1.100 -2.262457 -2.100993 -0.174080 7 H 7 1.443 1.100 -2.212607 -1.217411 1.376587 8 H 8 1.443 1.100 -3.398731 -0.744911 0.109283 9 H 9 1.443 1.100 2.770853 -0.164433 -1.382735 10 H 10 1.443 1.100 2.308490 1.266816 -0.301661 11 H 11 1.443 1.100 3.796969 0.536477 1.213490 12 N 12 1.830 1.100 -1.617756 1.320325 0.542607 13 H 13 1.443 1.100 -1.422279 1.159977 1.531207 14 H 14 1.443 1.100 -1.108313 2.145931 0.236993 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761563213 A.U. after 8 cycles Convg = 0.5161D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009031 -0.000019550 0.000141423 2 7 0.000619336 0.000205394 0.000005836 3 8 -0.000193980 -0.000214390 -0.000125287 4 16 -0.000281694 -0.000046287 -0.000064773 5 6 -0.000198754 0.000075451 -0.000029701 6 1 -0.000021331 0.000011665 -0.000002724 7 1 -0.000010690 0.000000234 -0.000003911 8 1 -0.000004450 0.000010995 0.000003295 9 1 -0.000014340 -0.000004762 0.000016984 10 1 -0.000022860 0.000000527 0.000019980 11 1 0.000039210 0.000003873 -0.000016342 12 7 0.000068127 -0.000012044 0.000049366 13 1 0.000004573 -0.000004579 0.000001111 14 1 0.000007823 -0.000006527 0.000004741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619336 RMS 0.000128067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000838 Magnitude of corrector gradient = 0.0007862807 Magnitude of analytic gradient = 0.0008299692 Magnitude of difference = 0.0001656724 Angle between gradients (degrees)= 11.3531 Pt112 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.922434 0.373002 -0.445314 2 7 0 3.772990 -0.068748 0.388283 3 8 0 0.163369 -0.570422 -0.036036 4 16 0 -1.175309 -0.007232 -0.417800 5 6 0 -2.395175 -1.127563 0.301719 6 1 0 -2.262313 -2.100988 -0.174045 7 1 0 -2.212510 -1.217395 1.376587 8 1 0 -3.398695 -0.744997 0.109295 9 1 0 2.771103 -0.164045 -1.382936 10 1 0 2.307784 1.266507 -0.301430 11 1 0 3.796442 0.536093 1.213737 12 7 0 -1.617703 1.320325 0.542609 13 1 0 -1.422214 1.160000 1.531207 14 1 0 -1.108314 2.145945 0.236962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270226 0.000000 3 O 2.944485 3.668935 0.000000 4 S 4.115438 5.013902 1.501661 0.000000 5 C 5.575546 6.258981 2.640195 1.805802 0.000000 6 H 5.751158 6.393051 2.871518 2.371668 1.091587 7 H 5.675943 6.174329 2.838816 2.400022 1.093974 8 H 6.443150 7.208898 3.569300 2.401161 1.091071 9 H 1.091080 2.037174 2.963032 4.065741 5.518773 10 H 1.094006 2.098914 2.836064 3.710511 5.311608 11 H 1.882269 1.023599 3.998190 5.260743 6.475773 12 N 4.741968 5.568924 2.661198 1.697206 2.579660 13 H 4.837558 5.459509 2.822177 2.285174 2.773307 14 H 4.455980 5.362359 3.011704 2.251527 3.517962 6 7 8 9 10 6 H 0.000000 7 H 1.785407 0.000000 8 H 1.791747 1.798951 0.000000 9 H 5.527065 5.793178 6.374220 0.000000 10 H 5.678208 5.423889 6.064549 1.852242 0.000000 11 H 6.751937 6.261688 7.391277 2.878232 2.246183 12 N 3.554504 2.736665 2.761386 5.017241 4.015563 13 H 3.774612 2.510076 3.091492 5.275343 4.157258 14 H 4.420078 3.718878 3.690487 4.796875 3.568333 11 12 13 14 11 H 0.000000 12 N 5.511660 0.000000 13 H 5.265398 1.020415 0.000000 14 H 5.253793 1.017126 1.657013 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0784627 0.9573483 0.8920896 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.1270233216 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.1227614635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.922434 0.373002 -0.445314 2 N 2 1.830 1.100 3.772990 -0.068748 0.388283 3 O 3 1.750 1.100 0.163369 -0.570422 -0.036036 4 S 4 2.018 1.100 -1.175309 -0.007232 -0.417800 5 C 5 1.925 1.100 -2.395175 -1.127563 0.301719 6 H 6 1.443 1.100 -2.262313 -2.100988 -0.174045 7 H 7 1.443 1.100 -2.212510 -1.217395 1.376587 8 H 8 1.443 1.100 -3.398695 -0.744997 0.109295 9 H 9 1.443 1.100 2.771103 -0.164045 -1.382936 10 H 10 1.443 1.100 2.307784 1.266507 -0.301430 11 H 11 1.443 1.100 3.796442 0.536093 1.213737 12 N 12 1.830 1.100 -1.617703 1.320325 0.542609 13 H 13 1.443 1.100 -1.422214 1.160000 1.531207 14 H 14 1.443 1.100 -1.108314 2.145945 0.236962 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761563231 A.U. after 8 cycles Convg = 0.6853D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098607 -0.000036279 0.000243168 2 7 0.000484148 0.000241012 -0.000135171 3 8 -0.000195594 -0.000213075 -0.000126950 4 16 -0.000277572 -0.000045062 -0.000063415 5 6 -0.000185935 0.000072140 -0.000024349 6 1 -0.000024799 0.000005712 -0.000005831 7 1 -0.000013567 0.000001250 -0.000003086 8 1 -0.000013907 0.000015113 0.000001740 9 1 -0.000010706 -0.000019218 -0.000001915 10 1 0.000007684 -0.000036666 0.000036780 11 1 0.000051771 0.000037924 0.000025060 12 7 0.000063395 -0.000013645 0.000047253 13 1 0.000005874 -0.000005572 0.000002363 14 1 0.000010602 -0.000003635 0.000004353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484148 RMS 0.000121510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000176 Magnitude of corrector gradient = 0.0007947291 Magnitude of analytic gradient = 0.0007874736 Magnitude of difference = 0.0001180768 Angle between gradients (degrees)= 8.5436 Pt112 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.922243 0.372885 -0.445338 2 7 0 3.773059 -0.068623 0.388138 3 8 0 0.163398 -0.570365 -0.036003 4 16 0 -1.175294 -0.007235 -0.417790 5 6 0 -2.395064 -1.127641 0.301756 6 1 0 -2.262050 -2.101085 -0.173920 7 1 0 -2.212451 -1.217361 1.376639 8 1 0 -3.398622 -0.745225 0.109248 9 1 0 2.771109 -0.164040 -1.383088 10 1 0 2.307151 1.266039 -0.301228 11 1 0 3.796307 0.536074 1.213735 12 7 0 -1.617763 1.320320 0.542578 13 1 0 -1.422235 1.160056 1.531177 14 1 0 -1.108459 2.145970 0.236875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270236 0.000000 3 O 2.944232 3.668963 0.000000 4 S 4.115223 5.013929 1.501656 0.000000 5 C 5.575256 6.258971 2.640145 1.805795 0.000000 6 H 5.750747 6.392914 2.871398 2.371649 1.091583 7 H 5.675700 6.174388 2.838807 2.400017 1.093971 8 H 6.442908 7.208923 3.569266 2.401163 1.091068 9 H 1.091103 2.037216 2.963089 4.065770 5.518747 10 H 1.093997 2.098913 2.835207 3.709748 5.310755 11 H 1.882324 1.023626 3.998009 5.260596 6.475548 12 N 4.741863 5.569019 2.661199 1.697200 2.579672 13 H 4.837431 5.459603 2.822169 2.285174 2.773343 14 H 4.455986 5.362511 3.011737 2.251521 3.517967 6 7 8 9 10 6 H 0.000000 7 H 1.785402 0.000000 8 H 1.791741 1.798943 0.000000 9 H 5.526927 5.793225 6.374200 0.000000 10 H 5.677264 5.423035 6.063787 1.852243 0.000000 11 H 6.751584 6.261489 7.391117 2.878312 2.246230 12 N 3.554502 2.736629 2.761469 5.017341 4.014959 13 H 3.774610 2.510067 3.091615 5.275444 4.156592 14 H 4.420068 3.718852 3.690548 4.797029 3.567944 11 12 13 14 11 H 0.000000 12 N 5.511592 0.000000 13 H 5.265292 1.020414 0.000000 14 H 5.253832 1.017125 1.657015 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0786394 0.9573808 0.8921161 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.1300965149 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.1258344158 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.922243 0.372885 -0.445338 2 N 2 1.830 1.100 3.773059 -0.068623 0.388138 3 O 3 1.750 1.100 0.163398 -0.570365 -0.036003 4 S 4 2.018 1.100 -1.175294 -0.007235 -0.417790 5 C 5 1.925 1.100 -2.395064 -1.127641 0.301756 6 H 6 1.443 1.100 -2.262050 -2.101085 -0.173920 7 H 7 1.443 1.100 -2.212451 -1.217361 1.376639 8 H 8 1.443 1.100 -3.398622 -0.745225 0.109248 9 H 9 1.443 1.100 2.771109 -0.164040 -1.383088 10 H 10 1.443 1.100 2.307151 1.266039 -0.301228 11 H 11 1.443 1.100 3.796307 0.536074 1.213735 12 N 12 1.830 1.100 -1.617763 1.320320 0.542578 13 H 13 1.443 1.100 -1.422235 1.160056 1.531177 14 H 14 1.443 1.100 -1.108459 2.145970 0.236875 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761563230 A.U. after 7 cycles Convg = 0.9081D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105193 -0.000043181 0.000246833 2 7 0.000480894 0.000252059 -0.000132553 3 8 -0.000189519 -0.000213015 -0.000126008 4 16 -0.000280821 -0.000048107 -0.000064840 5 6 -0.000188555 0.000074326 -0.000024180 6 1 -0.000024983 0.000003419 -0.000006978 7 1 -0.000012696 0.000001043 -0.000001800 8 1 -0.000016236 0.000016177 0.000001445 9 1 -0.000006467 -0.000014958 0.000012406 10 1 0.000008195 -0.000032370 0.000035804 11 1 0.000045541 0.000026631 0.000004966 12 7 0.000062429 -0.000013783 0.000047502 13 1 0.000005812 -0.000005858 0.000002963 14 1 0.000011214 -0.000002382 0.000004440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480894 RMS 0.000121890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000067 Magnitude of corrector gradient = 0.0007836878 Magnitude of analytic gradient = 0.0007899397 Magnitude of difference = 0.0001085987 Angle between gradients (degrees)= 7.9014 Pt112 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.922484 0.372949 -0.445330 2 7 0 3.772952 -0.068718 0.388233 3 8 0 0.163365 -0.570394 -0.036027 4 16 0 -1.175319 -0.007235 -0.417795 5 6 0 -2.395154 -1.127591 0.301734 6 1 0 -2.262257 -2.101028 -0.174006 7 1 0 -2.212506 -1.217390 1.376608 8 1 0 -3.398689 -0.745063 0.109284 9 1 0 2.770856 -0.164325 -1.382870 10 1 0 2.308215 1.266615 -0.301499 11 1 0 3.796752 0.536363 1.213605 12 7 0 -1.617745 1.320322 0.542597 13 1 0 -1.422246 1.160014 1.531196 14 1 0 -1.108377 2.145951 0.236935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270115 0.000000 3 O 2.944514 3.668896 0.000000 4 S 4.115493 5.013865 1.501655 0.000000 5 C 5.575572 6.258932 2.640184 1.805802 0.000000 6 H 5.751149 6.392976 2.871501 2.371674 1.091590 7 H 5.675981 6.174305 2.838821 2.400024 1.093974 8 H 6.443197 7.208862 3.569293 2.401162 1.091076 9 H 1.091162 2.037190 2.962750 4.065506 5.518463 10 H 1.093916 2.098642 2.836452 3.710960 5.312043 11 H 1.882316 1.023684 3.998499 5.261032 6.476107 12 N 4.742067 5.568921 2.661196 1.697204 2.579662 13 H 4.837644 5.459508 2.822172 2.285171 2.773313 14 H 4.456104 5.362371 3.011705 2.251525 3.517965 6 7 8 9 10 6 H 0.000000 7 H 1.785412 0.000000 8 H 1.791752 1.798953 0.000000 9 H 5.526698 5.792889 6.373937 0.000000 10 H 5.678599 5.424319 6.065010 1.852292 0.000000 11 H 6.752250 6.262061 7.391614 2.878386 2.246008 12 N 3.554511 2.736658 2.761401 5.017112 4.016036 13 H 3.774616 2.510071 3.091518 5.275201 4.157700 14 H 4.420085 3.718873 3.690500 4.796831 3.568788 11 12 13 14 11 H 0.000000 12 N 5.511953 0.000000 13 H 5.265714 1.020415 0.000000 14 H 5.254041 1.017128 1.657014 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0785136 0.9573431 0.8920823 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.1278408315 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.1235791590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.922484 0.372949 -0.445330 2 N 2 1.830 1.100 3.772952 -0.068718 0.388233 3 O 3 1.750 1.100 0.163365 -0.570394 -0.036027 4 S 4 2.018 1.100 -1.175319 -0.007235 -0.417795 5 C 5 1.925 1.100 -2.395154 -1.127591 0.301734 6 H 6 1.443 1.100 -2.262257 -2.101028 -0.174006 7 H 7 1.443 1.100 -2.212506 -1.217390 1.376608 8 H 8 1.443 1.100 -3.398689 -0.745063 0.109284 9 H 9 1.443 1.100 2.770856 -0.164325 -1.382870 10 H 10 1.443 1.100 2.308215 1.266615 -0.301499 11 H 11 1.443 1.100 3.796752 0.536363 1.213605 12 N 12 1.830 1.100 -1.617745 1.320322 0.542597 13 H 13 1.443 1.100 -1.422246 1.160014 1.531196 14 H 14 1.443 1.100 -1.108377 2.145951 0.236935 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761563209 A.U. after 8 cycles Convg = 0.7196D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028291 -0.000035531 0.000122845 2 7 0.000604257 0.000205177 0.000012894 3 8 -0.000189784 -0.000213768 -0.000125468 4 16 -0.000281634 -0.000045294 -0.000065765 5 6 -0.000189851 0.000071968 -0.000025565 6 1 -0.000024689 0.000008163 -0.000004799 7 1 -0.000013352 0.000001076 -0.000003490 8 1 -0.000011305 0.000013968 0.000002404 9 1 -0.000004972 0.000007060 0.000045609 10 1 -0.000038994 0.000011130 0.000023189 11 1 0.000042475 -0.000001654 -0.000036846 12 7 0.000064158 -0.000012166 0.000047972 13 1 0.000005646 -0.000005366 0.000002166 14 1 0.000009753 -0.000004764 0.000004853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604257 RMS 0.000125837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000330 Magnitude of corrector gradient = 0.0007853505 Magnitude of analytic gradient = 0.0008155149 Magnitude of difference = 0.0001540424 Angle between gradients (degrees)= 10.8311 Pt112 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.922305 0.372910 -0.445332 2 7 0 3.773062 -0.068663 0.388181 3 8 0 0.163390 -0.570375 -0.036009 4 16 0 -1.175299 -0.007228 -0.417792 5 6 0 -2.395097 -1.127617 0.301741 6 1 0 -2.262121 -2.101058 -0.173962 7 1 0 -2.212465 -1.217371 1.376621 8 1 0 -3.398648 -0.745161 0.109257 9 1 0 2.771392 -0.163874 -1.383149 10 1 0 2.307086 1.266007 -0.301201 11 1 0 3.796071 0.535893 1.213838 12 7 0 -1.617751 1.320327 0.542589 13 1 0 -1.422237 1.160044 1.531189 14 1 0 -1.108425 2.145973 0.236905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270244 0.000000 3 O 2.944306 3.668975 0.000000 4 S 4.115291 5.013945 1.501660 0.000000 5 C 5.575344 6.258996 2.640162 1.805798 0.000000 6 H 5.750863 6.392970 2.871433 2.371657 1.091587 7 H 5.675770 6.174388 2.838805 2.400016 1.093973 8 H 6.442988 7.208943 3.569281 2.401167 1.091071 9 H 1.091060 2.037159 2.963393 4.066057 5.519082 10 H 1.094024 2.098970 2.835147 3.709680 5.310697 11 H 1.882253 1.023585 3.997789 5.260391 6.475318 12 N 4.741908 5.569021 2.661202 1.697203 2.579671 13 H 4.837484 5.459607 2.822175 2.285176 2.773336 14 H 4.456005 5.362501 3.011734 2.251527 3.517971 6 7 8 9 10 6 H 0.000000 7 H 1.785405 0.000000 8 H 1.791748 1.798951 0.000000 9 H 5.527302 5.793532 6.374524 0.000000 10 H 5.677233 5.422969 6.063717 1.852229 0.000000 11 H 6.751384 6.261225 7.390884 2.878191 2.246216 12 N 3.554508 2.736641 2.761450 5.017558 4.014882 13 H 3.774616 2.510071 3.091584 5.275665 4.156528 14 H 4.420078 3.718863 3.690537 4.797181 3.567859 11 12 13 14 11 H 0.000000 12 N 5.511386 0.000000 13 H 5.265074 1.020414 0.000000 14 H 5.253650 1.017127 1.657017 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0785849 0.9573679 0.8921070 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.1291394197 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.1248773490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.922305 0.372910 -0.445332 2 N 2 1.830 1.100 3.773062 -0.068663 0.388181 3 O 3 1.750 1.100 0.163390 -0.570375 -0.036009 4 S 4 2.018 1.100 -1.175299 -0.007228 -0.417792 5 C 5 1.925 1.100 -2.395097 -1.127617 0.301741 6 H 6 1.443 1.100 -2.262121 -2.101058 -0.173962 7 H 7 1.443 1.100 -2.212465 -1.217371 1.376621 8 H 8 1.443 1.100 -3.398648 -0.745161 0.109257 9 H 9 1.443 1.100 2.771392 -0.163874 -1.383149 10 H 10 1.443 1.100 2.307086 1.266007 -0.301201 11 H 11 1.443 1.100 3.796071 0.535893 1.213838 12 N 12 1.830 1.100 -1.617751 1.320327 0.542589 13 H 13 1.443 1.100 -1.422237 1.160044 1.531189 14 H 14 1.443 1.100 -1.108425 2.145973 0.236905 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761563212 A.U. after 8 cycles Convg = 0.8534D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109420 -0.000028190 0.000265453 2 7 0.000463416 0.000247629 -0.000157829 3 8 -0.000193717 -0.000212623 -0.000126715 4 16 -0.000278381 -0.000047580 -0.000064010 5 6 -0.000187966 0.000072611 -0.000024593 6 1 -0.000025346 0.000006028 -0.000005920 7 1 -0.000013527 0.000001177 -0.000002739 8 1 -0.000013904 0.000015272 0.000001929 9 1 -0.000013368 -0.000026772 -0.000014831 10 1 0.000019749 -0.000048246 0.000039058 11 1 0.000054008 0.000043873 0.000035830 12 7 0.000063256 -0.000013520 0.000047388 13 1 0.000005788 -0.000005705 0.000002372 14 1 0.000010575 -0.000003952 0.000004606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463416 RMS 0.000122236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000401 Magnitude of corrector gradient = 0.0007940076 Magnitude of analytic gradient = 0.0007921773 Magnitude of difference = 0.0001646863 Angle between gradients (degrees)= 11.9183 Pt112 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 112 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13372 NET REACTION COORDINATE UP TO THIS POINT = 14.99532 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924640 0.371981 -0.439983 2 7 0 3.785142 -0.063412 0.386577 3 8 0 0.159424 -0.574749 -0.038646 4 16 0 -1.178201 -0.007712 -0.418454 5 6 0 -2.400324 -1.125617 0.301040 6 1 0 -2.270493 -2.098890 -0.175900 7 1 0 -2.216909 -1.217078 1.375641 8 1 0 -3.403014 -0.740175 0.109960 9 1 0 2.766832 -0.168015 -1.375212 10 1 0 2.307017 1.262477 -0.291928 11 1 0 3.813694 0.543455 1.210764 12 7 0 -1.616270 1.319981 0.543744 13 1 0 -1.420366 1.158123 1.532003 14 1 0 -1.104986 2.144589 0.238507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270130 0.000000 3 O 2.950218 3.686205 0.000000 4 S 4.120429 5.028513 1.501674 0.000000 5 C 5.580964 6.276590 2.640295 1.805816 0.000000 6 H 5.758850 6.413288 2.871644 2.371700 1.091599 7 H 5.679536 6.191430 2.838971 2.400054 1.093972 8 H 6.448142 7.225240 3.569372 2.401149 1.091084 9 H 1.091399 2.037596 2.958110 4.062556 5.516006 10 H 1.093783 2.098380 2.837553 3.711621 5.311654 11 H 1.882760 1.023908 4.020584 5.279881 6.498263 12 N 4.741971 5.577967 2.661254 1.697203 2.579651 13 H 4.835890 5.468223 2.822326 2.285191 2.773276 14 H 4.454254 5.367545 3.011702 2.251523 3.517963 6 7 8 9 10 6 H 0.000000 7 H 1.785425 0.000000 8 H 1.791767 1.798952 0.000000 9 H 5.526415 5.788385 6.371820 0.000000 10 H 5.680304 5.421705 6.064370 1.852361 0.000000 11 H 6.776588 6.284492 7.412175 2.879129 2.246141 12 N 3.554515 2.736693 2.761316 5.010799 4.011713 13 H 3.774623 2.510081 3.091380 5.267178 4.151024 14 H 4.420096 3.718904 3.690435 4.789906 3.563882 11 12 13 14 11 H 0.000000 12 N 5.525614 0.000000 13 H 5.279810 1.020407 0.000000 14 H 5.263300 1.017133 1.657019 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0881756 0.9538077 0.8888675 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9820445138 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9777869792 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924640 0.371981 -0.439983 2 N 2 1.830 1.100 3.785142 -0.063412 0.386577 3 O 3 1.750 1.100 0.159424 -0.574749 -0.038646 4 S 4 2.018 1.100 -1.178201 -0.007712 -0.418454 5 C 5 1.925 1.100 -2.400324 -1.125617 0.301040 6 H 6 1.443 1.100 -2.270493 -2.098890 -0.175900 7 H 7 1.443 1.100 -2.216909 -1.217078 1.375641 8 H 8 1.443 1.100 -3.403014 -0.740175 0.109960 9 H 9 1.443 1.100 2.766832 -0.168015 -1.375212 10 H 10 1.443 1.100 2.307017 1.262477 -0.291928 11 H 11 1.443 1.100 3.813694 0.543455 1.210764 12 N 12 1.830 1.100 -1.616270 1.319981 0.543744 13 H 13 1.443 1.100 -1.420366 1.158123 1.532003 14 H 14 1.443 1.100 -1.104986 2.144589 0.238507 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761591252 A.U. after 11 cycles Convg = 0.3300D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050327 -0.000121462 0.000049347 2 7 0.000613967 0.000231818 0.000112587 3 8 -0.000182433 -0.000210615 -0.000127401 4 16 -0.000273958 -0.000042832 -0.000068026 5 6 -0.000183785 0.000070610 -0.000028011 6 1 -0.000024469 0.000012241 -0.000002392 7 1 -0.000011253 -0.000000128 -0.000000841 8 1 -0.000005609 0.000012703 0.000002294 9 1 0.000037582 0.000077709 0.000207032 10 1 -0.000108104 0.000086904 0.000007749 11 1 0.000000923 -0.000090760 -0.000204810 12 7 0.000072267 -0.000012885 0.000041462 13 1 0.000006278 -0.000006121 0.000005605 14 1 0.000008270 -0.000007183 0.000005405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613967 RMS 0.000138553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924403 0.372035 -0.439916 2 7 0 3.785349 -0.063347 0.386519 3 8 0 0.159460 -0.574788 -0.038640 4 16 0 -1.178162 -0.007715 -0.418468 5 6 0 -2.400306 -1.125577 0.301053 6 1 0 -2.270552 -2.098854 -0.175896 7 1 0 -2.216863 -1.217053 1.375653 8 1 0 -3.402980 -0.740076 0.110001 9 1 0 2.769147 -0.166306 -1.375929 10 1 0 2.303959 1.260883 -0.290981 11 1 0 3.811242 0.541795 1.211507 12 7 0 -1.616187 1.320002 0.543715 13 1 0 -1.420300 1.158138 1.531981 14 1 0 -1.104878 2.144595 0.238482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270347 0.000000 3 O 2.949984 3.686381 0.000000 4 S 4.120159 5.028672 1.501690 0.000000 5 C 5.580717 6.276780 2.640296 1.805814 0.000000 6 H 5.758693 6.413543 2.871685 2.371712 1.091597 7 H 5.679270 6.191605 2.838950 2.400056 1.093976 8 H 6.447866 7.225407 3.569369 2.401135 1.091085 9 H 1.090887 2.037030 2.960687 4.064865 5.518670 10 H 1.094160 2.099312 2.834121 3.708202 5.308089 11 H 1.882152 1.023460 4.018100 5.277587 6.495566 12 N 4.741637 5.578078 2.661257 1.697201 2.579648 13 H 4.835574 5.468354 2.822326 2.285191 2.773257 14 H 4.453908 5.367610 3.011709 2.251531 3.517965 6 7 8 9 10 6 H 0.000000 7 H 1.785429 0.000000 8 H 1.791761 1.798960 0.000000 9 H 5.529321 5.790990 6.374351 0.000000 10 H 5.676903 5.418087 6.060840 1.852129 0.000000 11 H 6.773930 6.281603 7.409555 2.877879 2.246432 12 N 3.554519 2.736710 2.761279 5.012514 4.008460 13 H 3.774622 2.510076 3.091321 5.268924 4.147752 14 H 4.420109 3.718917 3.690408 4.791101 3.561101 11 12 13 14 11 H 0.000000 12 N 5.523453 0.000000 13 H 5.277462 1.020413 0.000000 14 H 5.261556 1.017132 1.657024 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0884240 0.9538458 0.8889136 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9862795355 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9820210806 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924403 0.372035 -0.439916 2 N 2 1.830 1.100 3.785349 -0.063347 0.386519 3 O 3 1.750 1.100 0.159460 -0.574788 -0.038640 4 S 4 2.018 1.100 -1.178162 -0.007715 -0.418468 5 C 5 1.925 1.100 -2.400306 -1.125577 0.301053 6 H 6 1.443 1.100 -2.270552 -2.098854 -0.175896 7 H 7 1.443 1.100 -2.216863 -1.217053 1.375653 8 H 8 1.443 1.100 -3.402980 -0.740076 0.110001 9 H 9 1.443 1.100 2.769147 -0.166306 -1.375929 10 H 10 1.443 1.100 2.303959 1.260883 -0.290981 11 H 11 1.443 1.100 3.811242 0.541795 1.211507 12 N 12 1.830 1.100 -1.616187 1.320002 0.543715 13 H 13 1.443 1.100 -1.420300 1.158138 1.531981 14 H 14 1.443 1.100 -1.104878 2.144595 0.238482 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761591325 A.U. after 9 cycles Convg = 0.3204D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153208 0.000016128 0.000397049 2 7 0.000325746 0.000261919 -0.000300216 3 8 -0.000199859 -0.000210119 -0.000131918 4 16 -0.000261266 -0.000049962 -0.000063018 5 6 -0.000187390 0.000072450 -0.000026380 6 1 -0.000022736 0.000011797 -0.000002993 7 1 -0.000011625 0.000000543 -0.000003906 8 1 -0.000005212 0.000011818 0.000003564 9 1 -0.000037213 -0.000071222 -0.000110209 10 1 0.000090364 -0.000114679 0.000048503 11 1 0.000069121 0.000098202 0.000137359 12 7 0.000072683 -0.000014613 0.000046882 13 1 0.000005455 -0.000004976 0.000000810 14 1 0.000008724 -0.000007285 0.000004474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397049 RMS 0.000133449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004335 Magnitude of corrector gradient = 0.0007813675 Magnitude of analytic gradient = 0.0008648474 Magnitude of difference = 0.0004641643 Angle between gradients (degrees)= 32.2481 Pt113 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924483 0.372063 -0.439810 2 7 0 3.785074 -0.063410 0.386547 3 8 0 0.159449 -0.574816 -0.038671 4 16 0 -1.178146 -0.007721 -0.418475 5 6 0 -2.400325 -1.125538 0.301048 6 1 0 -2.270692 -2.098787 -0.175969 7 1 0 -2.216843 -1.217092 1.375632 8 1 0 -3.402969 -0.739939 0.110076 9 1 0 2.767553 -0.167204 -1.375429 10 1 0 2.305870 1.261851 -0.291166 11 1 0 3.812782 0.542719 1.211154 12 7 0 -1.616123 1.319990 0.543724 13 1 0 -1.420235 1.158092 1.531984 14 1 0 -1.104748 2.144546 0.238512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270086 0.000000 3 O 2.950068 3.686122 0.000000 4 S 4.120224 5.028390 1.501669 0.000000 5 C 5.580793 6.276510 2.640293 1.805810 0.000000 6 H 5.758867 6.413382 2.871745 2.371712 1.091587 7 H 5.679302 6.191306 2.838933 2.400061 1.093974 8 H 6.447912 7.225101 3.569344 2.401114 1.091079 9 H 1.091247 2.037322 2.958931 4.063217 5.516877 10 H 1.093846 2.098489 2.836234 3.710308 5.310236 11 H 1.882519 1.023785 4.019675 5.279018 6.497235 12 N 4.741625 5.577762 2.661228 1.697195 2.579626 13 H 4.835533 5.468028 2.822291 2.285173 2.773219 14 H 4.453820 5.367247 3.011637 2.251505 3.517936 6 7 8 9 10 6 H 0.000000 7 H 1.785427 0.000000 8 H 1.791742 1.798945 0.000000 9 H 5.527533 5.789197 6.372605 0.000000 10 H 5.679091 5.420176 6.062920 1.852289 0.000000 11 H 6.775715 6.283340 7.411117 2.878698 2.246085 12 N 3.554498 2.736736 2.761192 5.011138 4.010293 13 H 3.774604 2.510085 3.091210 5.267544 4.149518 14 H 4.420078 3.718926 3.690335 4.789959 3.562586 11 12 13 14 11 H 0.000000 12 N 5.524728 0.000000 13 H 5.278833 1.020412 0.000000 14 H 5.262507 1.017129 1.657013 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0884701 0.9538772 0.8889325 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9889898149 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9847318367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924483 0.372063 -0.439810 2 N 2 1.830 1.100 3.785074 -0.063410 0.386547 3 O 3 1.750 1.100 0.159449 -0.574816 -0.038671 4 S 4 2.018 1.100 -1.178146 -0.007721 -0.418475 5 C 5 1.925 1.100 -2.400325 -1.125538 0.301048 6 H 6 1.443 1.100 -2.270692 -2.098787 -0.175969 7 H 7 1.443 1.100 -2.216843 -1.217092 1.375632 8 H 8 1.443 1.100 -3.402969 -0.739939 0.110076 9 H 9 1.443 1.100 2.767553 -0.167204 -1.375429 10 H 10 1.443 1.100 2.305870 1.261851 -0.291166 11 H 11 1.443 1.100 3.812782 0.542719 1.211154 12 N 12 1.830 1.100 -1.616123 1.319990 0.543724 13 H 13 1.443 1.100 -1.420235 1.158092 1.531984 14 H 14 1.443 1.100 -1.104748 2.144546 0.238512 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761591355 A.U. after 8 cycles Convg = 0.6653D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003439 -0.000060045 0.000065107 2 7 0.000642231 0.000197456 0.000095557 3 8 -0.000179126 -0.000215833 -0.000127463 4 16 -0.000276299 -0.000045107 -0.000069344 5 6 -0.000188128 0.000075632 -0.000025131 6 1 -0.000020844 0.000005646 -0.000004918 7 1 -0.000009912 0.000000317 -0.000002660 8 1 -0.000009917 0.000012991 0.000002409 9 1 0.000009252 0.000037289 0.000107388 10 1 -0.000069281 0.000056435 0.000011495 11 1 0.000019076 -0.000044440 -0.000107611 12 7 0.000071988 -0.000012413 0.000048807 13 1 0.000005111 -0.000004755 0.000002236 14 1 0.000009289 -0.000003172 0.000004129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642231 RMS 0.000132025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002910 Magnitude of corrector gradient = 0.0007678913 Magnitude of analytic gradient = 0.0008556166 Magnitude of difference = 0.0003358674 Angle between gradients (degrees)= 23.0726 Pt113 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924411 0.372001 -0.439882 2 7 0 3.785150 -0.063404 0.386558 3 8 0 0.159443 -0.574790 -0.038693 4 16 0 -1.178174 -0.007709 -0.418480 5 6 0 -2.400247 -1.125599 0.301077 6 1 0 -2.270380 -2.098866 -0.175826 7 1 0 -2.216783 -1.217030 1.375674 8 1 0 -3.402939 -0.740209 0.110012 9 1 0 2.767481 -0.167430 -1.375255 10 1 0 2.305816 1.262000 -0.291604 11 1 0 3.812697 0.542850 1.210911 12 7 0 -1.616176 1.319994 0.543708 13 1 0 -1.420258 1.158165 1.531970 14 1 0 -1.104933 2.144599 0.238427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270217 0.000000 3 O 2.949986 3.686205 0.000000 4 S 4.120175 5.028496 1.501678 0.000000 5 C 5.580664 6.276521 2.640237 1.805797 0.000000 6 H 5.758539 6.413177 2.871525 2.371652 1.091582 7 H 5.679185 6.191317 2.838901 2.400032 1.093973 8 H 6.447849 7.225176 3.569319 2.401133 1.091064 9 H 1.091117 2.037267 2.958750 4.063141 5.516665 10 H 1.093958 2.098816 2.836314 3.710316 5.310267 11 H 1.882380 1.023650 4.019564 5.278903 6.497091 12 N 4.741632 5.577886 2.661244 1.697189 2.579644 13 H 4.835536 5.468133 2.822334 2.285197 2.773275 14 H 4.453967 5.367508 3.011730 2.251516 3.517949 6 7 8 9 10 6 H 0.000000 7 H 1.785402 0.000000 8 H 1.791743 1.798950 0.000000 9 H 5.527126 5.788968 6.372454 0.000000 10 H 5.678944 5.420268 6.063004 1.852216 0.000000 11 H 6.775362 6.283228 7.411047 2.878407 2.246200 12 N 3.554479 2.736674 2.761349 5.011117 4.010378 13 H 3.774590 2.510066 3.091409 5.267477 4.149679 14 H 4.420053 3.718883 3.690452 4.790098 3.562741 11 12 13 14 11 H 0.000000 12 N 5.524651 0.000000 13 H 5.278779 1.020409 0.000000 14 H 5.262548 1.017123 1.657026 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0882705 0.9538758 0.8889287 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9879489833 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9836909627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924411 0.372001 -0.439882 2 N 2 1.830 1.100 3.785150 -0.063404 0.386558 3 O 3 1.750 1.100 0.159443 -0.574790 -0.038693 4 S 4 2.018 1.100 -1.178174 -0.007709 -0.418480 5 C 5 1.925 1.100 -2.400247 -1.125599 0.301077 6 H 6 1.443 1.100 -2.270380 -2.098866 -0.175826 7 H 7 1.443 1.100 -2.216783 -1.217030 1.375674 8 H 8 1.443 1.100 -3.402939 -0.740209 0.110012 9 H 9 1.443 1.100 2.767481 -0.167430 -1.375255 10 H 10 1.443 1.100 2.305816 1.262000 -0.291604 11 H 11 1.443 1.100 3.812697 0.542850 1.210911 12 N 12 1.830 1.100 -1.616176 1.319994 0.543708 13 H 13 1.443 1.100 -1.420258 1.158165 1.531970 14 H 14 1.443 1.100 -1.104933 2.144599 0.238427 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761591383 A.U. after 8 cycles Convg = 0.4726D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098026 -0.000043929 0.000203265 2 7 0.000478651 0.000223170 -0.000086483 3 8 -0.000183171 -0.000209865 -0.000130102 4 16 -0.000267118 -0.000046121 -0.000066709 5 6 -0.000176974 0.000071933 -0.000020516 6 1 -0.000024987 0.000001590 -0.000007617 7 1 -0.000012612 0.000001267 -0.000001596 8 1 -0.000017897 0.000016996 0.000001332 9 1 -0.000004366 -0.000002847 0.000033020 10 1 -0.000020559 -0.000009425 0.000032384 11 1 0.000045682 0.000019689 -0.000010238 12 7 0.000066310 -0.000015046 0.000046126 13 1 0.000006738 -0.000006005 0.000003073 14 1 0.000012277 -0.000001405 0.000004060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478651 RMS 0.000115711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000014 Magnitude of corrector gradient = 0.0007668142 Magnitude of analytic gradient = 0.0007498925 Magnitude of difference = 0.0000648372 Angle between gradients (degrees)= 4.7305 Pt113 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924321 0.372057 -0.439969 2 7 0 3.785339 -0.063237 0.386442 3 8 0 0.159469 -0.574806 -0.038672 4 16 0 -1.178159 -0.007728 -0.418478 5 6 0 -2.400209 -1.125642 0.301094 6 1 0 -2.270267 -2.098939 -0.175750 7 1 0 -2.216769 -1.217001 1.375704 8 1 0 -3.402925 -0.740316 0.109973 9 1 0 2.769892 -0.165700 -1.376444 10 1 0 2.303010 1.260259 -0.290650 11 1 0 3.810348 0.541281 1.211899 12 7 0 -1.616183 1.319988 0.543692 13 1 0 -1.420259 1.158191 1.531959 14 1 0 -1.104987 2.144620 0.238385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270350 0.000000 3 O 2.949915 3.686375 0.000000 4 S 4.120078 5.028647 1.501691 0.000000 5 C 5.580583 6.276703 2.640229 1.805802 0.000000 6 H 5.758418 6.413307 2.871478 2.371662 1.091592 7 H 5.679136 6.191535 2.838904 2.400029 1.093975 8 H 6.447779 7.225373 3.569333 2.401151 1.091074 9 H 1.090878 2.037007 2.961640 4.065681 5.519562 10 H 1.094178 2.099379 2.832971 3.707111 5.306878 11 H 1.882113 1.023448 4.017275 5.276811 6.494553 12 N 4.741555 5.578035 2.661265 1.697194 2.579662 13 H 4.835482 5.468304 2.822358 2.285210 2.773305 14 H 4.453927 5.367666 3.011791 2.251538 3.517974 6 7 8 9 10 6 H 0.000000 7 H 1.785410 0.000000 8 H 1.791762 1.798964 0.000000 9 H 5.530125 5.791920 6.375209 0.000000 10 H 5.675586 5.416821 6.059744 1.852103 0.000000 11 H 6.772755 6.280487 7.408646 2.877827 2.246474 12 N 3.554503 2.736651 2.761415 5.013167 4.007464 13 H 3.774610 2.510056 3.091494 5.269617 4.146692 14 H 4.420088 3.718877 3.690509 4.791653 3.560396 11 12 13 14 11 H 0.000000 12 N 5.522691 0.000000 13 H 5.276577 1.020410 0.000000 14 H 5.261078 1.017128 1.657037 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0883043 0.9538800 0.8889478 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9890220616 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9847633926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924321 0.372057 -0.439969 2 N 2 1.830 1.100 3.785339 -0.063237 0.386442 3 O 3 1.750 1.100 0.159469 -0.574806 -0.038672 4 S 4 2.018 1.100 -1.178159 -0.007728 -0.418478 5 C 5 1.925 1.100 -2.400209 -1.125642 0.301094 6 H 6 1.443 1.100 -2.270267 -2.098939 -0.175750 7 H 7 1.443 1.100 -2.216769 -1.217001 1.375704 8 H 8 1.443 1.100 -3.402925 -0.740316 0.109973 9 H 9 1.443 1.100 2.769892 -0.165700 -1.376444 10 H 10 1.443 1.100 2.303010 1.260259 -0.290650 11 H 11 1.443 1.100 3.810348 0.541281 1.211899 12 N 12 1.830 1.100 -1.616183 1.319988 0.543692 13 H 13 1.443 1.100 -1.420259 1.158191 1.531959 14 H 14 1.443 1.100 -1.104987 2.144620 0.238385 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761591155 A.U. after 9 cycles Convg = 0.4179D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146391 0.000025325 0.000394763 2 7 0.000312662 0.000264684 -0.000304866 3 8 -0.000198746 -0.000208182 -0.000132845 4 16 -0.000259233 -0.000051211 -0.000062602 5 6 -0.000180211 0.000069798 -0.000023002 6 1 -0.000026102 0.000008727 -0.000005093 7 1 -0.000013739 0.000001222 -0.000003048 8 1 -0.000011725 0.000014859 0.000002836 9 1 -0.000036699 -0.000075798 -0.000119702 10 1 0.000105579 -0.000126008 0.000055225 11 1 0.000075768 0.000104275 0.000147183 12 7 0.000068176 -0.000015665 0.000044870 13 1 0.000006819 -0.000006055 0.000001678 14 1 0.000011059 -0.000005971 0.000004604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394763 RMS 0.000133548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002353 Magnitude of corrector gradient = 0.0007376804 Magnitude of analytic gradient = 0.0008654881 Magnitude of difference = 0.0004759674 Angle between gradients (degrees)= 33.3450 Pt113 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924641 0.372034 -0.439866 2 7 0 3.784861 -0.063498 0.386599 3 8 0 0.159434 -0.574779 -0.038676 4 16 0 -1.178162 -0.007718 -0.418474 5 6 0 -2.400300 -1.125564 0.301061 6 1 0 -2.270597 -2.098819 -0.175922 7 1 0 -2.216831 -1.217079 1.375651 8 1 0 -3.402961 -0.740030 0.110057 9 1 0 2.766321 -0.168201 -1.374940 10 1 0 2.307772 1.262895 -0.291861 11 1 0 3.814019 0.543651 1.210642 12 7 0 -1.616169 1.319987 0.543711 13 1 0 -1.420267 1.158110 1.531971 14 1 0 -1.104824 2.144553 0.238480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269925 0.000000 3 O 2.950217 3.685918 0.000000 4 S 4.120396 5.028206 1.501655 0.000000 5 C 5.580929 6.276266 2.640269 1.805805 0.000000 6 H 5.758931 6.413075 2.871687 2.371698 1.091587 7 H 5.679447 6.191064 2.838926 2.400056 1.093974 8 H 6.448073 7.224884 3.569325 2.401115 1.091076 9 H 1.091460 2.037500 2.957494 4.061962 5.515387 10 H 1.093648 2.097956 2.838399 3.712442 5.312460 11 H 1.882716 1.023976 4.020904 5.280142 6.498567 12 N 4.741835 5.577620 2.661217 1.697189 2.579624 13 H 4.835730 5.467866 2.822285 2.285171 2.773224 14 H 4.454051 5.367164 3.011632 2.251496 3.517931 6 7 8 9 10 6 H 0.000000 7 H 1.785423 0.000000 8 H 1.791742 1.798946 0.000000 9 H 5.525891 5.787719 6.371204 0.000000 10 H 5.681200 5.422444 6.065123 1.852395 0.000000 11 H 6.777002 6.284787 7.412416 2.879173 2.245797 12 N 3.554488 2.736717 2.761222 5.010205 4.012326 13 H 3.774593 2.510075 3.091253 5.266569 4.151580 14 H 4.420064 3.718909 3.690358 4.789334 3.564322 11 12 13 14 11 H 0.000000 12 N 5.525797 0.000000 13 H 5.280015 1.020411 0.000000 14 H 5.263364 1.017128 1.657013 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0882682 0.9538757 0.8889237 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9886749662 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9844175701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924641 0.372034 -0.439866 2 N 2 1.830 1.100 3.784861 -0.063498 0.386599 3 O 3 1.750 1.100 0.159434 -0.574779 -0.038676 4 S 4 2.018 1.100 -1.178162 -0.007718 -0.418474 5 C 5 1.925 1.100 -2.400300 -1.125564 0.301061 6 H 6 1.443 1.100 -2.270597 -2.098819 -0.175922 7 H 7 1.443 1.100 -2.216831 -1.217079 1.375651 8 H 8 1.443 1.100 -3.402961 -0.740030 0.110057 9 H 9 1.443 1.100 2.766321 -0.168201 -1.374940 10 H 10 1.443 1.100 2.307772 1.262895 -0.291861 11 H 11 1.443 1.100 3.814019 0.543651 1.210642 12 N 12 1.830 1.100 -1.616169 1.319987 0.543711 13 H 13 1.443 1.100 -1.420267 1.158110 1.531971 14 H 14 1.443 1.100 -1.104824 2.144553 0.238480 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761590796 A.U. after 9 cycles Convg = 0.7998D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086053 -0.000100891 -0.000144540 2 7 0.000828861 0.000148010 0.000340911 3 8 -0.000164137 -0.000217026 -0.000124573 4 16 -0.000284701 -0.000041984 -0.000074295 5 6 -0.000187152 0.000074213 -0.000024164 6 1 -0.000021802 0.000005188 -0.000005160 7 1 -0.000010407 0.000000485 -0.000002672 8 1 -0.000011469 0.000013504 0.000002370 9 1 0.000035318 0.000102149 0.000238295 10 1 -0.000178745 0.000160990 -0.000010232 11 1 -0.000005058 -0.000127033 -0.000252838 12 7 0.000070823 -0.000010156 0.000049357 13 1 0.000005248 -0.000004841 0.000002886 14 1 0.000009276 -0.000002609 0.000004654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828861 RMS 0.000175787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000010322 Magnitude of corrector gradient = 0.0007681412 Magnitude of analytic gradient = 0.0011392318 Magnitude of difference = 0.0008048696 Angle between gradients (degrees)= 44.8837 Pt113 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924165 0.371965 -0.439849 2 7 0 3.785242 -0.063412 0.386501 3 8 0 0.159526 -0.574718 -0.038614 4 16 0 -1.178106 -0.007696 -0.418463 5 6 0 -2.400211 -1.125588 0.301065 6 1 0 -2.270473 -2.098843 -0.175921 7 1 0 -2.216721 -1.217098 1.375653 8 1 0 -3.402890 -0.740085 0.110068 9 1 0 2.768335 -0.166701 -1.375592 10 1 0 2.304164 1.261146 -0.291078 11 1 0 3.811654 0.542060 1.211233 12 7 0 -1.616175 1.320009 0.543705 13 1 0 -1.420289 1.158151 1.531972 14 1 0 -1.104871 2.144604 0.238475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270378 0.000000 3 O 2.949649 3.686187 0.000000 4 S 4.119858 5.028507 1.501685 0.000000 5 C 5.580377 6.276571 2.640282 1.805809 0.000000 6 H 5.758369 6.413344 2.871707 2.371706 1.091592 7 H 5.678897 6.191362 2.838899 2.400047 1.093975 8 H 6.447534 7.225202 3.569350 2.401126 1.091081 9 H 1.090898 2.037090 2.959709 4.063961 5.517655 10 H 1.094156 2.099323 2.834363 3.708422 5.308322 11 H 1.882190 1.023463 4.018376 5.277863 6.495900 12 N 4.741398 5.577981 2.661241 1.697195 2.579638 13 H 4.835333 5.468260 2.822302 2.285180 2.773237 14 H 4.453707 5.367536 3.011676 2.251516 3.517951 6 7 8 9 10 6 H 0.000000 7 H 1.785426 0.000000 8 H 1.791754 1.798956 0.000000 9 H 5.528288 5.789945 6.373380 0.000000 10 H 5.677156 5.418310 6.061049 1.852127 0.000000 11 H 6.774277 6.281956 7.409865 2.877936 2.246452 12 N 3.554507 2.736732 2.761228 5.011780 4.008664 13 H 3.774615 2.510088 3.091248 5.268181 4.147972 14 H 4.420090 3.718927 3.690367 4.790519 3.561242 11 12 13 14 11 H 0.000000 12 N 5.523778 0.000000 13 H 5.277846 1.020413 0.000000 14 H 5.261808 1.017130 1.657020 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0885669 0.9539237 0.8889765 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9906269862 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9863683024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924165 0.371965 -0.439849 2 N 2 1.830 1.100 3.785242 -0.063412 0.386501 3 O 3 1.750 1.100 0.159526 -0.574718 -0.038614 4 S 4 2.018 1.100 -1.178106 -0.007696 -0.418463 5 C 5 1.925 1.100 -2.400211 -1.125588 0.301065 6 H 6 1.443 1.100 -2.270473 -2.098843 -0.175921 7 H 7 1.443 1.100 -2.216721 -1.217098 1.375653 8 H 8 1.443 1.100 -3.402890 -0.740085 0.110068 9 H 9 1.443 1.100 2.768335 -0.166701 -1.375592 10 H 10 1.443 1.100 2.304164 1.261146 -0.291078 11 H 11 1.443 1.100 3.811654 0.542060 1.211233 12 N 12 1.830 1.100 -1.616175 1.320009 0.543705 13 H 13 1.443 1.100 -1.420289 1.158151 1.531972 14 H 14 1.443 1.100 -1.104871 2.144604 0.238475 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761591126 A.U. after 9 cycles Convg = 0.5735D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183357 0.000001777 0.000419130 2 7 0.000296846 0.000270890 -0.000329844 3 8 -0.000194294 -0.000212624 -0.000130933 4 16 -0.000264920 -0.000049598 -0.000064963 5 6 -0.000186963 0.000073397 -0.000025226 6 1 -0.000022333 0.000008704 -0.000004053 7 1 -0.000011566 0.000000592 -0.000003475 8 1 -0.000008258 0.000012360 0.000002952 9 1 -0.000032481 -0.000068768 -0.000099763 10 1 0.000086588 -0.000113256 0.000049373 11 1 0.000067639 0.000099469 0.000132886 12 7 0.000072140 -0.000013085 0.000048282 13 1 0.000005236 -0.000004805 0.000001328 14 1 0.000009007 -0.000005054 0.000004306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419130 RMS 0.000136016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005862 Magnitude of corrector gradient = 0.0008113517 Magnitude of analytic gradient = 0.0008814822 Magnitude of difference = 0.0005120345 Angle between gradients (degrees)= 34.9006 Pt113 Step number 7 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924337 0.372038 -0.439885 2 7 0 3.785114 -0.063352 0.386445 3 8 0 0.159506 -0.574764 -0.038609 4 16 0 -1.178108 -0.007720 -0.418459 5 6 0 -2.400235 -1.125592 0.301065 6 1 0 -2.270490 -2.098852 -0.175895 7 1 0 -2.216785 -1.217080 1.375660 8 1 0 -3.402904 -0.740093 0.110033 9 1 0 2.768335 -0.166651 -1.375830 10 1 0 2.304657 1.261174 -0.290920 11 1 0 3.811845 0.542162 1.211384 12 7 0 -1.616163 1.319995 0.543701 13 1 0 -1.420283 1.158145 1.531969 14 1 0 -1.104854 2.144582 0.238462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270167 0.000000 3 O 2.949873 3.686089 0.000000 4 S 4.120040 5.028373 1.501677 0.000000 5 C 5.580588 6.276479 2.640277 1.805809 0.000000 6 H 5.758578 6.413254 2.871684 2.371702 1.091587 7 H 5.679140 6.191319 2.838923 2.400055 1.093973 8 H 6.447730 7.225094 3.569341 2.401123 1.091077 9 H 1.091108 2.037185 2.959849 4.064016 5.517758 10 H 1.093964 2.098797 2.834785 3.708910 5.308776 11 H 1.882366 1.023663 4.018655 5.278104 6.496154 12 N 4.741541 5.577829 2.661240 1.697196 2.579639 13 H 4.835483 5.468129 2.822308 2.285183 2.773244 14 H 4.453813 5.367370 3.011680 2.251514 3.517949 6 7 8 9 10 6 H 0.000000 7 H 1.785421 0.000000 8 H 1.791743 1.798946 0.000000 9 H 5.528381 5.790122 6.373446 0.000000 10 H 5.677586 5.418734 6.061526 1.852218 0.000000 11 H 6.774533 6.282221 7.410112 2.878368 2.246221 12 N 3.554502 2.736723 2.761245 5.011840 4.009100 13 H 3.774610 2.510088 3.091278 5.268292 4.148339 14 H 4.420083 3.718922 3.690376 4.790546 3.561660 11 12 13 14 11 H 0.000000 12 N 5.523957 0.000000 13 H 5.278008 1.020411 0.000000 14 H 5.261963 1.017128 1.657019 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0885305 0.9539149 0.8889688 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9913897921 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9871314283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924337 0.372038 -0.439885 2 N 2 1.830 1.100 3.785114 -0.063352 0.386445 3 O 3 1.750 1.100 0.159506 -0.574764 -0.038609 4 S 4 2.018 1.100 -1.178108 -0.007720 -0.418459 5 C 5 1.925 1.100 -2.400235 -1.125592 0.301065 6 H 6 1.443 1.100 -2.270490 -2.098852 -0.175895 7 H 7 1.443 1.100 -2.216785 -1.217080 1.375660 8 H 8 1.443 1.100 -3.402904 -0.740093 0.110033 9 H 9 1.443 1.100 2.768335 -0.166651 -1.375830 10 H 10 1.443 1.100 2.304657 1.261174 -0.290920 11 H 11 1.443 1.100 3.811845 0.542162 1.211384 12 N 12 1.830 1.100 -1.616163 1.319995 0.543701 13 H 13 1.443 1.100 -1.420283 1.158145 1.531969 14 H 14 1.443 1.100 -1.104854 2.144582 0.238462 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761591228 A.U. after 7 cycles Convg = 0.8313D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035762 -0.000024555 0.000176922 2 7 0.000541155 0.000217309 -0.000036729 3 8 -0.000187303 -0.000213609 -0.000129220 4 16 -0.000270634 -0.000048165 -0.000066493 5 6 -0.000186829 0.000075840 -0.000024891 6 1 -0.000021584 0.000005297 -0.000005539 7 1 -0.000010293 0.000000556 -0.000002071 8 1 -0.000010761 0.000013686 0.000002294 9 1 -0.000009031 -0.000004744 0.000020804 10 1 -0.000004870 -0.000006839 0.000025469 11 1 0.000037864 0.000008029 -0.000014563 12 7 0.000071191 -0.000014044 0.000047764 13 1 0.000005494 -0.000005044 0.000002122 14 1 0.000009837 -0.000003716 0.000004132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541155 RMS 0.000120012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000294 Magnitude of corrector gradient = 0.0007545230 Magnitude of analytic gradient = 0.0007777648 Magnitude of difference = 0.0000934239 Angle between gradients (degrees)= 6.7717 Pt113 Step number 8 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924641 0.372059 -0.439962 2 7 0 3.784921 -0.063492 0.386645 3 8 0 0.159423 -0.574796 -0.038718 4 16 0 -1.178193 -0.007713 -0.418485 5 6 0 -2.400249 -1.125610 0.301081 6 1 0 -2.270309 -2.098888 -0.175777 7 1 0 -2.216804 -1.216996 1.375686 8 1 0 -3.402950 -0.740280 0.109973 9 1 0 2.766966 -0.167906 -1.375084 10 1 0 2.307217 1.262754 -0.292114 11 1 0 3.813276 0.543335 1.210723 12 7 0 -1.616190 1.319990 0.543705 13 1 0 -1.420263 1.158178 1.531967 14 1 0 -1.104979 2.144605 0.238404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270065 0.000000 3 O 2.950248 3.686000 0.000000 4 S 4.120429 5.028304 1.501673 0.000000 5 C 5.580915 6.276284 2.640223 1.805794 0.000000 6 H 5.758722 6.412875 2.871453 2.371632 1.091580 7 H 5.679448 6.191080 2.838910 2.400027 1.093973 8 H 6.448111 7.224962 3.569313 2.401139 1.091060 9 H 1.091273 2.037358 2.958161 4.062637 5.516052 10 H 1.093806 2.098392 2.837925 3.711891 5.311911 11 H 1.882490 1.023790 4.020194 5.279463 6.497747 12 N 4.741869 5.577695 2.661246 1.697188 2.579646 13 H 4.835770 5.467922 2.822349 2.285205 2.773291 14 H 4.454205 5.367381 3.011752 2.251519 3.517949 6 7 8 9 10 6 H 0.000000 7 H 1.785394 0.000000 8 H 1.791743 1.798952 0.000000 9 H 5.526406 5.788375 6.371881 0.000000 10 H 5.680486 5.421944 6.064637 1.852292 0.000000 11 H 6.775967 6.283935 7.411696 2.878720 2.245951 12 N 3.554469 2.736645 2.761403 5.010752 4.011856 13 H 3.774579 2.510051 3.091482 5.267098 4.151181 14 H 4.420043 3.718862 3.690492 4.789886 3.564013 11 12 13 14 11 H 0.000000 12 N 5.525143 0.000000 13 H 5.279314 1.020407 0.000000 14 H 5.262956 1.017122 1.657030 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0879317 0.9538690 0.8889205 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9869726613 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9827151717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924641 0.372059 -0.439962 2 N 2 1.830 1.100 3.784921 -0.063492 0.386645 3 O 3 1.750 1.100 0.159423 -0.574796 -0.038718 4 S 4 2.018 1.100 -1.178193 -0.007713 -0.418485 5 C 5 1.925 1.100 -2.400249 -1.125610 0.301081 6 H 6 1.443 1.100 -2.270309 -2.098888 -0.175777 7 H 7 1.443 1.100 -2.216804 -1.216996 1.375686 8 H 8 1.443 1.100 -3.402950 -0.740280 0.109973 9 H 9 1.443 1.100 2.766966 -0.167906 -1.375084 10 H 10 1.443 1.100 2.307217 1.262754 -0.292114 11 H 11 1.443 1.100 3.813276 0.543335 1.210723 12 N 12 1.830 1.100 -1.616190 1.319990 0.543705 13 H 13 1.443 1.100 -1.420263 1.158178 1.531967 14 H 14 1.443 1.100 -1.104979 2.144605 0.238404 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761591032 A.U. after 9 cycles Convg = 0.3851D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008450 -0.000065419 0.000017603 2 7 0.000646447 0.000173758 0.000127257 3 8 -0.000176708 -0.000208572 -0.000129300 4 16 -0.000269117 -0.000043033 -0.000068094 5 6 -0.000172633 0.000069814 -0.000018863 6 1 -0.000026536 0.000000667 -0.000008278 7 1 -0.000013579 0.000001583 -0.000001449 8 1 -0.000020329 0.000018335 0.000001048 9 1 0.000013145 0.000045875 0.000126226 10 1 -0.000104538 0.000071427 0.000016500 11 1 0.000030748 -0.000041763 -0.000115489 12 7 0.000064111 -0.000015200 0.000045196 13 1 0.000007342 -0.000006476 0.000003470 14 1 0.000013197 -0.000000995 0.000004174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646447 RMS 0.000132132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001015 Magnitude of corrector gradient = 0.0007439288 Magnitude of analytic gradient = 0.0008563107 Magnitude of difference = 0.0003772229 Angle between gradients (degrees)= 26.0742 Pt113 Step number 9 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924190 0.372023 -0.440022 2 7 0 3.785309 -0.063262 0.386443 3 8 0 0.159519 -0.574742 -0.038648 4 16 0 -1.178129 -0.007718 -0.418473 5 6 0 -2.400127 -1.125680 0.301110 6 1 0 -2.270122 -2.098984 -0.175709 7 1 0 -2.216691 -1.217000 1.375724 8 1 0 -3.402865 -0.740415 0.109968 9 1 0 2.770147 -0.165523 -1.376578 10 1 0 2.302428 1.260018 -0.290666 11 1 0 3.809890 0.541037 1.211973 12 7 0 -1.616212 1.319994 0.543676 13 1 0 -1.420274 1.158222 1.531945 14 1 0 -1.105056 2.144645 0.238353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270450 0.000000 3 O 2.949724 3.686282 0.000000 4 S 4.119914 5.028588 1.501694 0.000000 5 C 5.580389 6.276594 2.640218 1.805801 0.000000 6 H 5.758178 6.413145 2.871455 2.371661 1.091595 7 H 5.678960 6.191429 2.838894 2.400024 1.093976 8 H 6.447607 7.225290 3.569329 2.401154 1.091076 9 H 1.090790 2.036972 2.961908 4.065926 5.519807 10 H 1.094271 2.099638 2.832299 3.706449 5.306202 11 H 1.882051 1.023367 4.016743 5.276345 6.493991 12 N 4.741472 5.578041 2.661267 1.697194 2.579667 13 H 4.835404 5.468299 2.822352 2.285209 2.773314 14 H 4.453897 5.367723 3.011801 2.251539 3.517978 6 7 8 9 10 6 H 0.000000 7 H 1.785412 0.000000 8 H 1.791766 1.798967 0.000000 9 H 5.530341 5.792178 6.375453 0.000000 10 H 5.674885 5.416171 6.059093 1.852062 0.000000 11 H 6.772143 6.279903 7.408128 2.877653 2.246619 12 N 3.554507 2.736644 2.761434 5.013410 4.006926 13 H 3.774614 2.510052 3.091522 5.269861 4.146177 14 H 4.420092 3.718871 3.690526 4.791876 3.559968 11 12 13 14 11 H 0.000000 12 N 5.522316 0.000000 13 H 5.276165 1.020410 0.000000 14 H 5.260816 1.017129 1.657037 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0882533 0.9539216 0.8889867 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9905868008 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9863278559 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924190 0.372023 -0.440022 2 N 2 1.830 1.100 3.785309 -0.063262 0.386443 3 O 3 1.750 1.100 0.159519 -0.574742 -0.038648 4 S 4 2.018 1.100 -1.178129 -0.007718 -0.418473 5 C 5 1.925 1.100 -2.400127 -1.125680 0.301110 6 H 6 1.443 1.100 -2.270122 -2.098984 -0.175709 7 H 7 1.443 1.100 -2.216691 -1.217000 1.375724 8 H 8 1.443 1.100 -3.402865 -0.740415 0.109968 9 H 9 1.443 1.100 2.770147 -0.165523 -1.376578 10 H 10 1.443 1.100 2.302428 1.260018 -0.290666 11 H 11 1.443 1.100 3.809890 0.541037 1.211973 12 N 12 1.830 1.100 -1.616212 1.319994 0.543676 13 H 13 1.443 1.100 -1.420274 1.158222 1.531945 14 H 14 1.443 1.100 -1.105056 2.144645 0.238353 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761590725 A.U. after 9 cycles Convg = 0.8021D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209800 0.000035773 0.000508611 2 7 0.000200904 0.000297011 -0.000438258 3 8 -0.000201260 -0.000207832 -0.000133379 4 16 -0.000257654 -0.000052898 -0.000062155 5 6 -0.000181868 0.000069359 -0.000023438 6 1 -0.000026415 0.000010267 -0.000004425 7 1 -0.000014028 0.000001078 -0.000003495 8 1 -0.000010399 0.000014295 0.000003193 9 1 -0.000045604 -0.000103798 -0.000171558 10 1 0.000154276 -0.000176166 0.000065936 11 1 0.000086224 0.000140919 0.000207755 12 7 0.000068829 -0.000015336 0.000045139 13 1 0.000006577 -0.000006016 0.000001339 14 1 0.000010619 -0.000006656 0.000004734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508611 RMS 0.000155698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000007831 Magnitude of corrector gradient = 0.0007564352 Magnitude of analytic gradient = 0.0010090352 Magnitude of difference = 0.0007291314 Angle between gradients (degrees)= 46.0891 Pt113 Step number 10 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924539 0.372015 -0.439840 2 7 0 3.784715 -0.063571 0.386573 3 8 0 0.159511 -0.574700 -0.038595 4 16 0 -1.178091 -0.007712 -0.418453 5 6 0 -2.400277 -1.125546 0.301048 6 1 0 -2.270747 -2.098782 -0.176030 7 1 0 -2.216803 -1.217155 1.375629 8 1 0 -3.402910 -0.739866 0.110117 9 1 0 2.766124 -0.168213 -1.374939 10 1 0 2.307690 1.262824 -0.291679 11 1 0 3.814086 0.543604 1.210643 12 7 0 -1.616170 1.319995 0.543706 13 1 0 -1.420298 1.158079 1.531969 14 1 0 -1.104734 2.144533 0.238534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269880 0.000000 3 O 2.950025 3.685665 0.000000 4 S 4.120222 5.027985 1.501649 0.000000 5 C 5.580795 6.276084 2.640322 1.805816 0.000000 6 H 5.758943 6.413051 2.871910 2.371759 1.091591 7 H 5.679330 6.190897 2.838952 2.400085 1.093974 8 H 6.447895 7.224663 3.569347 2.401094 1.091090 9 H 1.091490 2.037499 2.957275 4.061706 5.515171 10 H 1.093616 2.097845 2.838171 3.712277 5.312305 11 H 1.882772 1.024020 4.020835 5.280126 6.498594 12 N 4.741737 5.577500 2.661200 1.697194 2.579608 13 H 4.835653 5.467771 2.822232 2.285143 2.773169 14 H 4.453881 5.366968 3.011535 2.251482 3.517919 6 7 8 9 10 6 H 0.000000 7 H 1.785447 0.000000 8 H 1.791739 1.798938 0.000000 9 H 5.525807 5.787526 6.370962 0.000000 10 H 5.681184 5.422291 6.064912 1.852426 0.000000 11 H 6.777186 6.284832 7.412387 2.879260 2.245768 12 N 3.554508 2.736784 2.761062 5.010036 4.012207 13 H 3.774609 2.510100 3.091053 5.266430 4.151452 14 H 4.420087 3.718955 3.690238 4.789115 3.564150 11 12 13 14 11 H 0.000000 12 N 5.525872 0.000000 13 H 5.280114 1.020415 0.000000 14 H 5.263340 1.017133 1.656999 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0885015 0.9539328 0.8889740 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9921864443 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9879288597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924539 0.372015 -0.439840 2 N 2 1.830 1.100 3.784715 -0.063571 0.386573 3 O 3 1.750 1.100 0.159511 -0.574700 -0.038595 4 S 4 2.018 1.100 -1.178091 -0.007712 -0.418453 5 C 5 1.925 1.100 -2.400277 -1.125546 0.301048 6 H 6 1.443 1.100 -2.270747 -2.098782 -0.176030 7 H 7 1.443 1.100 -2.216803 -1.217155 1.375629 8 H 8 1.443 1.100 -3.402910 -0.739866 0.110117 9 H 9 1.443 1.100 2.766124 -0.168213 -1.374939 10 H 10 1.443 1.100 2.307690 1.262824 -0.291679 11 H 11 1.443 1.100 3.814086 0.543604 1.210643 12 N 12 1.830 1.100 -1.616170 1.319995 0.543706 13 H 13 1.443 1.100 -1.420298 1.158079 1.531969 14 H 14 1.443 1.100 -1.104734 2.144533 0.238534 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761590422 A.U. after 9 cycles Convg = 0.9576D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127047 -0.000104361 -0.000178016 2 7 0.000894499 0.000142255 0.000398185 3 8 -0.000162461 -0.000222306 -0.000122397 4 16 -0.000291937 -0.000042865 -0.000076329 5 6 -0.000199375 0.000079293 -0.000028773 6 1 -0.000017170 0.000008187 -0.000002970 7 1 -0.000007269 -0.000000518 -0.000003286 8 1 -0.000003844 0.000009603 0.000003282 9 1 0.000036804 0.000113064 0.000255809 10 1 -0.000189042 0.000183025 -0.000022142 11 1 -0.000019445 -0.000150397 -0.000282657 12 7 0.000076672 -0.000007673 0.000052644 13 1 0.000003376 -0.000003429 0.000001987 14 1 0.000006238 -0.000003877 0.000004664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894499 RMS 0.000190847 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000015288 Magnitude of corrector gradient = 0.0007970248 Magnitude of analytic gradient = 0.0012368289 Magnitude of difference = 0.0009213630 Angle between gradients (degrees)= 48.1231 Pt113 Step number 11 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924165 0.371976 -0.439857 2 7 0 3.785069 -0.063533 0.386559 3 8 0 0.159560 -0.574684 -0.038579 4 16 0 -1.178075 -0.007685 -0.418453 5 6 0 -2.400202 -1.125571 0.301051 6 1 0 -2.270508 -2.098810 -0.175971 7 1 0 -2.216705 -1.217126 1.375633 8 1 0 -3.402866 -0.740025 0.110081 9 1 0 2.767983 -0.166914 -1.375445 10 1 0 2.304675 1.261499 -0.291279 11 1 0 3.811853 0.542179 1.211126 12 7 0 -1.616172 1.320019 0.543708 13 1 0 -1.420313 1.158149 1.531979 14 1 0 -1.104844 2.144606 0.238503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270349 0.000000 3 O 2.949615 3.685965 0.000000 4 S 4.119827 5.028316 1.501686 0.000000 5 C 5.580365 6.276370 2.640304 1.805810 0.000000 6 H 5.758389 6.413175 2.871771 2.371711 1.091588 7 H 5.678890 6.191150 2.838901 2.400051 1.093975 8 H 6.447503 7.224991 3.569358 2.401117 1.091078 9 H 1.090925 2.037108 2.959283 4.063565 5.517228 10 H 1.094118 2.099224 2.834950 3.708982 5.308939 11 H 1.882207 1.023482 4.018505 5.277997 6.496095 12 N 4.741397 5.577842 2.661236 1.697198 2.579631 13 H 4.835359 5.468135 2.822297 2.285177 2.773219 14 H 4.453684 5.367406 3.011649 2.251513 3.517943 6 7 8 9 10 6 H 0.000000 7 H 1.785424 0.000000 8 H 1.791747 1.798952 0.000000 9 H 5.527871 5.789515 6.372960 0.000000 10 H 5.677788 5.418953 6.061618 1.852143 0.000000 11 H 6.774509 6.282175 7.410028 2.877989 2.246381 12 N 3.554502 2.736758 2.761175 5.011480 4.009198 13 H 3.774613 2.510103 3.091177 5.267896 4.148553 14 H 4.420084 3.718944 3.690324 4.790275 3.561652 11 12 13 14 11 H 0.000000 12 N 5.523942 0.000000 13 H 5.278061 1.020412 0.000000 14 H 5.261908 1.017129 1.657015 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0885025 0.9539591 0.8890063 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9918875754 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9876289587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924165 0.371976 -0.439857 2 N 2 1.830 1.100 3.785069 -0.063533 0.386559 3 O 3 1.750 1.100 0.159560 -0.574684 -0.038579 4 S 4 2.018 1.100 -1.178075 -0.007685 -0.418453 5 C 5 1.925 1.100 -2.400202 -1.125571 0.301051 6 H 6 1.443 1.100 -2.270508 -2.098810 -0.175971 7 H 7 1.443 1.100 -2.216705 -1.217126 1.375633 8 H 8 1.443 1.100 -3.402866 -0.740025 0.110081 9 H 9 1.443 1.100 2.767983 -0.166914 -1.375445 10 H 10 1.443 1.100 2.304675 1.261499 -0.291279 11 H 11 1.443 1.100 3.811853 0.542179 1.211126 12 N 12 1.830 1.100 -1.616172 1.320019 0.543708 13 H 13 1.443 1.100 -1.420313 1.158149 1.531979 14 H 14 1.443 1.100 -1.104844 2.144606 0.238503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761590903 A.U. after 9 cycles Convg = 0.5261D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171701 -0.000007301 0.000385886 2 7 0.000329107 0.000256972 -0.000295010 3 8 -0.000195756 -0.000212973 -0.000131081 4 16 -0.000264109 -0.000048027 -0.000064258 5 6 -0.000184944 0.000074591 -0.000024451 6 1 -0.000021485 0.000006090 -0.000005017 7 1 -0.000011134 0.000000707 -0.000003015 8 1 -0.000010188 0.000012989 0.000002363 9 1 -0.000029781 -0.000058936 -0.000082484 10 1 0.000064913 -0.000093374 0.000045468 11 1 0.000065144 0.000091714 0.000117834 12 7 0.000071832 -0.000014060 0.000048316 13 1 0.000005220 -0.000004716 0.000001592 14 1 0.000009479 -0.000003676 0.000003858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385886 RMS 0.000130816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005087 Magnitude of corrector gradient = 0.0008201755 Magnitude of analytic gradient = 0.0008477832 Magnitude of difference = 0.0004452167 Angle between gradients (degrees)= 30.9058 Pt113 Step number 12 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924269 0.372056 -0.440001 2 7 0 3.785100 -0.063324 0.386422 3 8 0 0.159545 -0.574728 -0.038602 4 16 0 -1.178091 -0.007720 -0.418458 5 6 0 -2.400133 -1.125657 0.301093 6 1 0 -2.270206 -2.098936 -0.175770 7 1 0 -2.216716 -1.217034 1.375701 8 1 0 -3.402840 -0.740323 0.109974 9 1 0 2.769079 -0.166152 -1.376239 10 1 0 2.303796 1.260734 -0.290882 11 1 0 3.810955 0.541679 1.211641 12 7 0 -1.616197 1.319995 0.543678 13 1 0 -1.420296 1.158206 1.531951 14 1 0 -1.104992 2.144622 0.238386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270260 0.000000 3 O 2.949783 3.686031 0.000000 4 S 4.119958 5.028338 1.501685 0.000000 5 C 5.580467 6.276379 2.640239 1.805802 0.000000 6 H 5.758315 6.412995 2.871535 2.371666 1.091583 7 H 5.679059 6.191245 2.838913 2.400039 1.093972 8 H 6.447648 7.225042 3.569325 2.401136 1.091068 9 H 1.091006 2.037117 2.960723 4.064800 5.518591 10 H 1.094062 2.099079 2.833793 3.707936 5.307753 11 H 1.882261 1.023565 4.017745 5.277277 6.495131 12 N 4.741523 5.577841 2.661256 1.697194 2.579654 13 H 4.835480 5.468136 2.822338 2.285200 2.773287 14 H 4.453891 5.367489 3.011750 2.251524 3.517960 6 7 8 9 10 6 H 0.000000 7 H 1.785407 0.000000 8 H 1.791742 1.798946 0.000000 9 H 5.529121 5.791000 6.374252 0.000000 10 H 5.676454 5.417736 6.060578 1.852159 0.000000 11 H 6.773351 6.281147 7.409187 2.878134 2.246363 12 N 3.554493 2.736677 2.761359 5.012520 4.008285 13 H 3.774604 2.510073 3.091426 5.268999 4.147540 14 H 4.420072 3.718890 3.690461 4.791150 3.561070 11 12 13 14 11 H 0.000000 12 N 5.523218 0.000000 13 H 5.277186 1.020409 0.000000 14 H 5.261482 1.017125 1.657028 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0883297 0.9539457 0.8890006 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9924152792 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9881566846 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924269 0.372056 -0.440001 2 N 2 1.830 1.100 3.785100 -0.063324 0.386422 3 O 3 1.750 1.100 0.159545 -0.574728 -0.038602 4 S 4 2.018 1.100 -1.178091 -0.007720 -0.418458 5 C 5 1.925 1.100 -2.400133 -1.125657 0.301093 6 H 6 1.443 1.100 -2.270206 -2.098936 -0.175770 7 H 7 1.443 1.100 -2.216716 -1.217034 1.375701 8 H 8 1.443 1.100 -3.402840 -0.740323 0.109974 9 H 9 1.443 1.100 2.769079 -0.166152 -1.376239 10 H 10 1.443 1.100 2.303796 1.260734 -0.290882 11 H 11 1.443 1.100 3.810955 0.541679 1.211641 12 N 12 1.830 1.100 -1.616197 1.319995 0.543678 13 H 13 1.443 1.100 -1.420296 1.158206 1.531951 14 H 14 1.443 1.100 -1.104992 2.144622 0.238386 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761590924 A.U. after 8 cycles Convg = 0.7619D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092893 -0.000005978 0.000283247 2 7 0.000428017 0.000243148 -0.000168721 3 8 -0.000193395 -0.000209926 -0.000131327 4 16 -0.000263981 -0.000050070 -0.000063616 5 6 -0.000180984 0.000074477 -0.000022503 6 1 -0.000023874 0.000002702 -0.000007264 7 1 -0.000011504 0.000000975 -0.000001142 8 1 -0.000015487 0.000016247 0.000001597 9 1 -0.000020020 -0.000037187 -0.000041496 10 1 0.000047641 -0.000061658 0.000040565 11 1 0.000054440 0.000052649 0.000058491 12 7 0.000067976 -0.000016698 0.000045730 13 1 0.000006466 -0.000005932 0.000002523 14 1 0.000011813 -0.000002750 0.000003916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428017 RMS 0.000119755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000577 Magnitude of corrector gradient = 0.0007377922 Magnitude of analytic gradient = 0.0007761014 Magnitude of difference = 0.0001986099 Angle between gradients (degrees)= 14.7969 Pt113 Step number 13 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924750 0.372089 -0.440037 2 7 0 3.784697 -0.063571 0.386690 3 8 0 0.159445 -0.574754 -0.038706 4 16 0 -1.178177 -0.007715 -0.418481 5 6 0 -2.400213 -1.125631 0.301091 6 1 0 -2.270258 -2.098914 -0.175759 7 1 0 -2.216774 -1.217003 1.375699 8 1 0 -3.402922 -0.740317 0.109974 9 1 0 2.766487 -0.168279 -1.374975 10 1 0 2.308189 1.263290 -0.292478 11 1 0 3.813720 0.543700 1.210563 12 7 0 -1.616213 1.319986 0.543692 13 1 0 -1.420285 1.158185 1.531955 14 1 0 -1.105009 2.144607 0.238388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269955 0.000000 3 O 2.950337 3.685746 0.000000 4 S 4.120525 5.028076 1.501665 0.000000 5 C 5.581009 6.276019 2.640223 1.805794 0.000000 6 H 5.758802 6.412601 2.871464 2.371638 1.091583 7 H 5.679558 6.190816 2.838916 2.400030 1.093974 8 H 6.448208 7.224709 3.569310 2.401137 1.091063 9 H 1.091400 2.037444 2.957618 4.062147 5.515479 10 H 1.093692 2.098072 2.838997 3.712961 5.313032 11 H 1.882604 1.023908 4.020614 5.279856 6.498212 12 N 4.742001 5.577518 2.661239 1.697187 2.579642 13 H 4.835911 5.467739 2.822341 2.285201 2.773284 14 H 4.454328 5.367241 3.011736 2.251515 3.517946 6 7 8 9 10 6 H 0.000000 7 H 1.785398 0.000000 8 H 1.791746 1.798954 0.000000 9 H 5.525782 5.787825 6.371335 0.000000 10 H 5.681568 5.423094 6.065739 1.852358 0.000000 11 H 6.776436 6.284441 7.412146 2.878996 2.245789 12 N 3.554471 2.736645 2.761393 5.010417 4.012894 13 H 3.774578 2.510046 3.091471 5.266765 4.152243 14 H 4.420044 3.718860 3.690485 4.789663 3.564892 11 12 13 14 11 H 0.000000 12 N 5.525532 0.000000 13 H 5.279744 1.020408 0.000000 14 H 5.263262 1.017123 1.657029 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0877422 0.9538910 0.8889384 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9877090249 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9834518291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924750 0.372089 -0.440037 2 N 2 1.830 1.100 3.784697 -0.063571 0.386690 3 O 3 1.750 1.100 0.159445 -0.574754 -0.038706 4 S 4 2.018 1.100 -1.178177 -0.007715 -0.418481 5 C 5 1.925 1.100 -2.400213 -1.125631 0.301091 6 H 6 1.443 1.100 -2.270258 -2.098914 -0.175759 7 H 7 1.443 1.100 -2.216774 -1.217003 1.375699 8 H 8 1.443 1.100 -3.402922 -0.740317 0.109974 9 H 9 1.443 1.100 2.766487 -0.168279 -1.374975 10 H 10 1.443 1.100 2.308189 1.263290 -0.292478 11 H 11 1.443 1.100 3.813720 0.543700 1.210563 12 N 12 1.830 1.100 -1.616213 1.319986 0.543692 13 H 13 1.443 1.100 -1.420285 1.158185 1.531955 14 H 14 1.443 1.100 -1.105009 2.144607 0.238388 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761590500 A.U. after 9 cycles Convg = 0.6881D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058125 -0.000084995 -0.000115165 2 7 0.000773823 0.000143602 0.000286964 3 8 -0.000169391 -0.000210179 -0.000127474 4 16 -0.000274622 -0.000041182 -0.000070787 5 6 -0.000174695 0.000069234 -0.000019548 6 1 -0.000026408 0.000002235 -0.000007449 7 1 -0.000013506 0.000001466 -0.000001958 8 1 -0.000018800 0.000017489 0.000001454 9 1 0.000027843 0.000084630 0.000202171 10 1 -0.000164778 0.000133552 0.000001863 11 1 0.000014375 -0.000094451 -0.000203882 12 7 0.000064584 -0.000013569 0.000045759 13 1 0.000007188 -0.000006308 0.000003530 14 1 0.000012512 -0.000001523 0.000004522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773823 RMS 0.000160758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005472 Magnitude of corrector gradient = 0.0007360613 Magnitude of analytic gradient = 0.0010418306 Magnitude of difference = 0.0006832715 Angle between gradients (degrees)= 40.8382 Pt113 Step number 14 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924111 0.372012 -0.440040 2 7 0 3.785198 -0.063355 0.386474 3 8 0 0.159572 -0.574680 -0.038600 4 16 0 -1.178086 -0.007705 -0.418461 5 6 0 -2.400090 -1.125678 0.301105 6 1 0 -2.270137 -2.098972 -0.175756 7 1 0 -2.216643 -1.217038 1.375714 8 1 0 -3.402823 -0.740369 0.109995 9 1 0 2.770054 -0.165552 -1.376536 10 1 0 2.302396 1.260095 -0.290759 11 1 0 3.809804 0.540978 1.211934 12 7 0 -1.616221 1.320004 0.543671 13 1 0 -1.420302 1.158223 1.531943 14 1 0 -1.105041 2.144652 0.238373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270488 0.000000 3 O 2.949585 3.686096 0.000000 4 S 4.119790 5.028439 1.501694 0.000000 5 C 5.580276 6.276432 2.640240 1.805805 0.000000 6 H 5.758110 6.413028 2.871545 2.371683 1.091598 7 H 5.678854 6.191257 2.838891 2.400031 1.093977 8 H 6.447482 7.225125 3.569341 2.401149 1.091082 9 H 1.090748 2.036950 2.961769 4.065788 5.519666 10 H 1.094307 2.099730 2.832257 3.706397 5.306184 11 H 1.882026 1.023331 4.016556 5.276200 6.493854 12 N 4.741413 5.577967 2.661261 1.697196 2.579661 13 H 4.835367 5.468233 2.822333 2.285199 2.773293 14 H 4.453826 5.367650 3.011766 2.251535 3.517975 6 7 8 9 10 6 H 0.000000 7 H 1.785421 0.000000 8 H 1.791768 1.798967 0.000000 9 H 5.530237 5.792033 6.375312 0.000000 10 H 5.674911 5.416182 6.059041 1.852049 0.000000 11 H 6.772054 6.279769 7.407976 2.877575 2.246664 12 N 3.554516 2.736674 2.761369 5.013331 4.006922 13 H 3.774623 2.510065 3.091436 5.269793 4.146215 14 H 4.420102 3.718893 3.690478 4.791799 3.559922 11 12 13 14 11 H 0.000000 12 N 5.522247 0.000000 13 H 5.276117 1.020412 0.000000 14 H 5.260731 1.017131 1.657032 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0882541 0.9539652 0.8890255 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9922384987 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9879794137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924111 0.372012 -0.440040 2 N 2 1.830 1.100 3.785198 -0.063355 0.386474 3 O 3 1.750 1.100 0.159572 -0.574680 -0.038600 4 S 4 2.018 1.100 -1.178086 -0.007705 -0.418461 5 C 5 1.925 1.100 -2.400090 -1.125678 0.301105 6 H 6 1.443 1.100 -2.270137 -2.098972 -0.175756 7 H 7 1.443 1.100 -2.216643 -1.217038 1.375714 8 H 8 1.443 1.100 -3.402823 -0.740369 0.109995 9 H 9 1.443 1.100 2.770054 -0.165552 -1.376536 10 H 10 1.443 1.100 2.302396 1.260095 -0.290759 11 H 11 1.443 1.100 3.809804 0.540978 1.211934 12 N 12 1.830 1.100 -1.616221 1.320004 0.543671 13 H 13 1.443 1.100 -1.420302 1.158223 1.531943 14 H 14 1.443 1.100 -1.105041 2.144652 0.238373 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761590364 A.U. after 9 cycles Convg = 0.9475D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235368 0.000040332 0.000557654 2 7 0.000160625 0.000307889 -0.000493077 3 8 -0.000202809 -0.000209242 -0.000133150 4 16 -0.000258524 -0.000053285 -0.000062285 5 6 -0.000185507 0.000070309 -0.000025013 6 1 -0.000025085 0.000012191 -0.000003291 7 1 -0.000013451 0.000000808 -0.000004128 8 1 -0.000007191 0.000012647 0.000003632 9 1 -0.000050883 -0.000116123 -0.000195409 10 1 0.000171901 -0.000194784 0.000068419 11 1 0.000089246 0.000156535 0.000234727 12 7 0.000071048 -0.000014298 0.000046331 13 1 0.000005890 -0.000005475 0.000000818 14 1 0.000009374 -0.000007504 0.000004773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557654 RMS 0.000166957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000011753 Magnitude of corrector gradient = 0.0007820645 Magnitude of analytic gradient = 0.0010820077 Magnitude of difference = 0.0008346789 Angle between gradients (degrees)= 50.0961 Pt113 Step number 15 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924459 0.372010 -0.439870 2 7 0 3.784588 -0.063634 0.386564 3 8 0 0.159576 -0.574634 -0.038539 4 16 0 -1.178038 -0.007703 -0.418439 5 6 0 -2.400219 -1.125557 0.301048 6 1 0 -2.270718 -2.098784 -0.176053 7 1 0 -2.216754 -1.217186 1.375628 8 1 0 -3.402848 -0.739855 0.110129 9 1 0 2.766000 -0.168233 -1.374949 10 1 0 2.307639 1.262848 -0.291710 11 1 0 3.814041 0.543571 1.210612 12 7 0 -1.616182 1.320002 0.543695 13 1 0 -1.420328 1.158088 1.531963 14 1 0 -1.104734 2.144539 0.238541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269882 0.000000 3 O 2.949877 3.685450 0.000000 4 S 4.120088 5.027804 1.501648 0.000000 5 C 5.580669 6.275893 2.640339 1.805819 0.000000 6 H 5.758844 6.412886 2.871981 2.371775 1.091589 7 H 5.679229 6.190722 2.838959 2.400094 1.093973 8 H 6.447756 7.224468 3.569351 2.401085 1.091092 9 H 1.091488 2.037497 2.957126 4.061541 5.515003 10 H 1.093622 2.097853 2.838064 3.712183 5.312228 11 H 1.882785 1.024022 4.020680 5.280015 6.498486 12 N 4.741678 5.577406 2.661195 1.697196 2.579602 13 H 4.835619 5.467695 2.822215 2.285134 2.773152 14 H 4.453818 5.366880 3.011503 2.251476 3.517913 6 7 8 9 10 6 H 0.000000 7 H 1.785452 0.000000 8 H 1.791732 1.798931 0.000000 9 H 5.525659 5.787384 6.370785 0.000000 10 H 5.681135 5.422242 6.064813 1.852429 0.000000 11 H 6.777106 6.284741 7.412269 2.879268 2.245791 12 N 3.554511 2.736808 2.761008 5.009946 4.012175 13 H 3.774611 2.510112 3.090985 5.266366 4.151445 14 H 4.420090 3.718971 3.690197 4.789034 3.564104 11 12 13 14 11 H 0.000000 12 N 5.525843 0.000000 13 H 5.280105 1.020416 0.000000 14 H 5.263303 1.017133 1.656993 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0885359 0.9539833 0.8890182 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9946338325 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9903761091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924459 0.372010 -0.439870 2 N 2 1.830 1.100 3.784588 -0.063634 0.386564 3 O 3 1.750 1.100 0.159576 -0.574634 -0.038539 4 S 4 2.018 1.100 -1.178038 -0.007703 -0.418439 5 C 5 1.925 1.100 -2.400219 -1.125557 0.301048 6 H 6 1.443 1.100 -2.270718 -2.098784 -0.176053 7 H 7 1.443 1.100 -2.216754 -1.217186 1.375628 8 H 8 1.443 1.100 -3.402848 -0.739855 0.110129 9 H 9 1.443 1.100 2.766000 -0.168233 -1.374949 10 H 10 1.443 1.100 2.307639 1.262848 -0.291710 11 H 11 1.443 1.100 3.814041 0.543571 1.210612 12 N 12 1.830 1.100 -1.616182 1.320002 0.543695 13 H 13 1.443 1.100 -1.420328 1.158088 1.531963 14 H 14 1.443 1.100 -1.104734 2.144539 0.238541 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761590130 A.U. after 9 cycles Convg = 0.9629D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131313 -0.000105722 -0.000170193 2 7 0.000898331 0.000146815 0.000394344 3 8 -0.000163051 -0.000223681 -0.000121969 4 16 -0.000293325 -0.000043354 -0.000076304 5 6 -0.000202385 0.000081967 -0.000029792 6 1 -0.000015436 0.000007149 -0.000003103 7 1 -0.000005914 -0.000000818 -0.000002841 8 1 -0.000003170 0.000009065 0.000003146 9 1 0.000036657 0.000112944 0.000254641 10 1 -0.000183793 0.000182276 -0.000024347 11 1 -0.000023234 -0.000152552 -0.000283503 12 7 0.000078008 -0.000007686 0.000053594 13 1 0.000002853 -0.000003073 0.000001930 14 1 0.000005772 -0.000003330 0.000004396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898331 RMS 0.000191207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000016380 Magnitude of corrector gradient = 0.0008052534 Magnitude of analytic gradient = 0.0012391613 Magnitude of difference = 0.0009205637 Angle between gradients (degrees)= 47.9557 Pt113 Step number 16 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924157 0.371997 -0.439911 2 7 0 3.784935 -0.063597 0.386590 3 8 0 0.159594 -0.574652 -0.038555 4 16 0 -1.178052 -0.007684 -0.418447 5 6 0 -2.400172 -1.125582 0.301053 6 1 0 -2.270473 -2.098819 -0.175969 7 1 0 -2.216679 -1.217136 1.375636 8 1 0 -3.402837 -0.740041 0.110080 9 1 0 2.768128 -0.166810 -1.375552 10 1 0 2.304632 1.261509 -0.291357 11 1 0 3.811583 0.542038 1.211197 12 7 0 -1.616182 1.320021 0.543701 13 1 0 -1.420332 1.158159 1.531975 14 1 0 -1.104860 2.144613 0.238499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270348 0.000000 3 O 2.949583 3.685787 0.000000 4 S 4.119798 5.028166 1.501688 0.000000 5 C 5.580346 6.276200 2.640315 1.805812 0.000000 6 H 5.758366 6.413000 2.871793 2.371714 1.091587 7 H 5.678887 6.190981 2.838908 2.400054 1.093975 8 H 6.447478 7.224826 3.569364 2.401116 1.091077 9 H 1.090908 2.037079 2.959450 4.063706 5.517389 10 H 1.094126 2.099241 2.834887 3.708920 5.308893 11 H 1.882179 1.023465 4.018196 5.277726 6.495785 12 N 4.741405 5.577737 2.661238 1.697200 2.579630 13 H 4.835387 5.468034 2.822297 2.285177 2.773216 14 H 4.453694 5.367329 3.011644 2.251514 3.517943 6 7 8 9 10 6 H 0.000000 7 H 1.785423 0.000000 8 H 1.791746 1.798951 0.000000 9 H 5.528034 5.789692 6.373108 0.000000 10 H 5.677738 5.418931 6.061564 1.852135 0.000000 11 H 6.774198 6.281854 7.409726 2.877939 2.246377 12 N 3.554503 2.736765 2.761163 5.011624 4.009181 13 H 3.774615 2.510107 3.091161 5.268060 4.148563 14 H 4.420085 3.718949 3.690314 4.790394 3.561637 11 12 13 14 11 H 0.000000 12 N 5.523716 0.000000 13 H 5.277825 1.020413 0.000000 14 H 5.261730 1.017129 1.657014 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0883955 0.9539918 0.8890372 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9931200672 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9888614100 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924157 0.371997 -0.439911 2 N 2 1.830 1.100 3.784935 -0.063597 0.386590 3 O 3 1.750 1.100 0.159594 -0.574652 -0.038555 4 S 4 2.018 1.100 -1.178052 -0.007684 -0.418447 5 C 5 1.925 1.100 -2.400172 -1.125582 0.301053 6 H 6 1.443 1.100 -2.270473 -2.098819 -0.175969 7 H 7 1.443 1.100 -2.216679 -1.217136 1.375636 8 H 8 1.443 1.100 -3.402837 -0.740041 0.110080 9 H 9 1.443 1.100 2.768128 -0.166810 -1.375552 10 H 10 1.443 1.100 2.304632 1.261509 -0.291357 11 H 11 1.443 1.100 3.811583 0.542038 1.211197 12 N 12 1.830 1.100 -1.616182 1.320021 0.543701 13 H 13 1.443 1.100 -1.420332 1.158159 1.531975 14 H 14 1.443 1.100 -1.104860 2.144613 0.238499 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761590608 A.U. after 9 cycles Convg = 0.5526D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169295 -0.000002881 0.000390663 2 7 0.000327953 0.000254167 -0.000301921 3 8 -0.000198718 -0.000212767 -0.000131490 4 16 -0.000262551 -0.000047735 -0.000063246 5 6 -0.000184258 0.000074836 -0.000024405 6 1 -0.000021265 0.000005731 -0.000005176 7 1 -0.000011029 0.000000746 -0.000002917 8 1 -0.000010401 0.000013066 0.000002254 9 1 -0.000032601 -0.000063340 -0.000093782 10 1 0.000069244 -0.000097062 0.000046495 11 1 0.000067650 0.000098304 0.000130250 12 7 0.000071866 -0.000014757 0.000048074 13 1 0.000005221 -0.000004737 0.000001519 14 1 0.000009593 -0.000003572 0.000003682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390663 RMS 0.000132040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005363 Magnitude of corrector gradient = 0.0008174373 Magnitude of analytic gradient = 0.0008557144 Magnitude of difference = 0.0004588003 Angle between gradients (degrees)= 31.7249 Pt113 Step number 17 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924272 0.372059 -0.440051 2 7 0 3.784946 -0.063397 0.386450 3 8 0 0.159584 -0.574674 -0.038579 4 16 0 -1.178064 -0.007714 -0.418452 5 6 0 -2.400083 -1.125675 0.301100 6 1 0 -2.270146 -2.098951 -0.175763 7 1 0 -2.216674 -1.217046 1.375709 8 1 0 -3.402794 -0.740355 0.109978 9 1 0 2.768695 -0.166423 -1.376125 10 1 0 2.304298 1.261069 -0.291142 11 1 0 3.811229 0.541905 1.211493 12 7 0 -1.616217 1.319997 0.543667 13 1 0 -1.420315 1.158217 1.531941 14 1 0 -1.105018 2.144628 0.238376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270231 0.000000 3 O 2.949743 3.685825 0.000000 4 S 4.119933 5.028164 1.501681 0.000000 5 C 5.580436 6.276169 2.640241 1.805802 0.000000 6 H 5.758274 6.412776 2.871554 2.371669 1.091581 7 H 5.679046 6.191040 2.838917 2.400043 1.093971 8 H 6.447617 7.224840 3.569321 2.401130 1.091068 9 H 1.091055 2.037167 2.960263 4.064385 5.518107 10 H 1.094020 2.098967 2.834350 3.708485 5.308342 11 H 1.882323 1.023610 4.017953 5.277484 6.495385 12 N 4.741553 5.577728 2.661251 1.697194 2.579650 13 H 4.835518 5.468019 2.822327 2.285195 2.773280 14 H 4.453924 5.367406 3.011731 2.251518 3.517955 6 7 8 9 10 6 H 0.000000 7 H 1.785408 0.000000 8 H 1.791738 1.798942 0.000000 9 H 5.528603 5.790535 6.373788 0.000000 10 H 5.677022 5.418361 6.061146 1.852184 0.000000 11 H 6.773604 6.281440 7.409430 2.878258 2.246319 12 N 3.554491 2.736682 2.761339 5.012234 4.008842 13 H 3.774601 2.510074 3.091404 5.268712 4.148126 14 H 4.420067 3.718892 3.690445 4.790952 3.561531 11 12 13 14 11 H 0.000000 12 N 5.523457 0.000000 13 H 5.277459 1.020410 0.000000 14 H 5.261669 1.017125 1.657024 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0882343 0.9539785 0.8890281 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9936378425 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9893793248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924272 0.372059 -0.440051 2 N 2 1.830 1.100 3.784946 -0.063397 0.386450 3 O 3 1.750 1.100 0.159584 -0.574674 -0.038579 4 S 4 2.018 1.100 -1.178064 -0.007714 -0.418452 5 C 5 1.925 1.100 -2.400083 -1.125675 0.301100 6 H 6 1.443 1.100 -2.270146 -2.098951 -0.175763 7 H 7 1.443 1.100 -2.216674 -1.217046 1.375709 8 H 8 1.443 1.100 -3.402794 -0.740355 0.109978 9 H 9 1.443 1.100 2.768695 -0.166423 -1.376125 10 H 10 1.443 1.100 2.304298 1.261069 -0.291142 11 H 11 1.443 1.100 3.811229 0.541905 1.211493 12 N 12 1.830 1.100 -1.616217 1.319997 0.543667 13 H 13 1.443 1.100 -1.420315 1.158217 1.531941 14 H 14 1.443 1.100 -1.105018 2.144628 0.238376 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761590679 A.U. after 8 cycles Convg = 0.7088D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077468 -0.000019204 0.000245042 2 7 0.000466980 0.000236843 -0.000121506 3 8 -0.000189749 -0.000210636 -0.000130492 4 16 -0.000266495 -0.000049513 -0.000064744 5 6 -0.000182075 0.000075736 -0.000022598 6 1 -0.000023174 0.000001492 -0.000007587 7 1 -0.000010811 0.000000812 -0.000000793 8 1 -0.000016108 0.000016304 0.000001400 9 1 -0.000013303 -0.000022360 -0.000010493 10 1 0.000024800 -0.000038218 0.000034881 11 1 0.000046277 0.000032899 0.000024005 12 7 0.000068274 -0.000016388 0.000046349 13 1 0.000006210 -0.000005817 0.000002721 14 1 0.000011706 -0.000001950 0.000003815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466980 RMS 0.000118145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000427 Magnitude of corrector gradient = 0.0007442797 Magnitude of analytic gradient = 0.0007656639 Magnitude of difference = 0.0001065474 Angle between gradients (degrees)= 7.9286 Pt113 Step number 18 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924672 0.372089 -0.440082 2 7 0 3.784633 -0.063608 0.386691 3 8 0 0.159494 -0.574708 -0.038671 4 16 0 -1.178143 -0.007709 -0.418473 5 6 0 -2.400161 -1.125649 0.301097 6 1 0 -2.270189 -2.098933 -0.175750 7 1 0 -2.216725 -1.217013 1.375705 8 1 0 -3.402877 -0.740352 0.109973 9 1 0 2.766804 -0.168039 -1.375140 10 1 0 2.307709 1.263078 -0.292442 11 1 0 3.813250 0.543418 1.210678 12 7 0 -1.616226 1.319992 0.543681 13 1 0 -1.420308 1.158203 1.531949 14 1 0 -1.105038 2.144623 0.238378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270008 0.000000 3 O 2.950214 3.685620 0.000000 4 S 4.120413 5.027978 1.501668 0.000000 5 C 5.580897 6.275902 2.640229 1.805796 0.000000 6 H 5.758681 6.412470 2.871483 2.371644 1.091584 7 H 5.679462 6.190703 2.838914 2.400030 1.093974 8 H 6.448097 7.224601 3.569316 2.401138 1.091064 9 H 1.091327 2.037384 2.957971 4.062452 5.515824 10 H 1.093755 2.098243 2.838430 3.712404 5.312471 11 H 1.882534 1.023843 4.020076 5.279382 6.497661 12 N 4.741947 5.577479 2.661240 1.697188 2.579643 13 H 4.835879 5.467710 2.822339 2.285201 2.773282 14 H 4.454295 5.367231 3.011736 2.251518 3.517948 6 7 8 9 10 6 H 0.000000 7 H 1.785400 0.000000 8 H 1.791748 1.798956 0.000000 9 H 5.526137 5.788183 6.371661 0.000000 10 H 5.681011 5.422552 6.065184 1.852323 0.000000 11 H 6.775872 6.283864 7.411620 2.878833 2.245870 12 N 3.554475 2.736651 2.761383 5.010695 4.012431 13 H 3.774582 2.510049 3.091457 5.267066 4.151808 14 H 4.420050 3.718866 3.690479 4.789886 3.564510 11 12 13 14 11 H 0.000000 12 N 5.525139 0.000000 13 H 5.279328 1.020408 0.000000 14 H 5.262963 1.017124 1.657029 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0877107 0.9539288 0.8889743 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9893207116 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9850633060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924672 0.372089 -0.440082 2 N 2 1.830 1.100 3.784633 -0.063608 0.386691 3 O 3 1.750 1.100 0.159494 -0.574708 -0.038671 4 S 4 2.018 1.100 -1.178143 -0.007709 -0.418473 5 C 5 1.925 1.100 -2.400161 -1.125649 0.301097 6 H 6 1.443 1.100 -2.270189 -2.098933 -0.175750 7 H 7 1.443 1.100 -2.216725 -1.217013 1.375705 8 H 8 1.443 1.100 -3.402877 -0.740352 0.109973 9 H 9 1.443 1.100 2.766804 -0.168039 -1.375140 10 H 10 1.443 1.100 2.307709 1.263078 -0.292442 11 H 11 1.443 1.100 3.813250 0.543418 1.210678 12 N 12 1.830 1.100 -1.616226 1.319992 0.543681 13 H 13 1.443 1.100 -1.420308 1.158203 1.531949 14 H 14 1.443 1.100 -1.105038 2.144623 0.238378 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761590388 A.U. after 9 cycles Convg = 0.5279D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028939 -0.000071018 -0.000046355 2 7 0.000712115 0.000158224 0.000205738 3 8 -0.000173532 -0.000209894 -0.000128203 4 16 -0.000272364 -0.000042100 -0.000069583 5 6 -0.000175344 0.000069269 -0.000020025 6 1 -0.000026228 0.000003154 -0.000007078 7 1 -0.000013560 0.000001444 -0.000002201 8 1 -0.000017682 0.000017015 0.000001640 9 1 0.000018700 0.000062722 0.000157916 10 1 -0.000130907 0.000099306 0.000009077 11 1 0.000023278 -0.000066046 -0.000154404 12 7 0.000065080 -0.000013789 0.000045728 13 1 0.000007111 -0.000006211 0.000003245 14 1 0.000012275 -0.000002076 0.000004505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712115 RMS 0.000145015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002866 Magnitude of corrector gradient = 0.0007400137 Magnitude of analytic gradient = 0.0009398022 Magnitude of difference = 0.0005244139 Angle between gradients (degrees)= 33.8004 Pt113 Step number 19 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924121 0.372041 -0.440125 2 7 0 3.785084 -0.063381 0.386486 3 8 0 0.159599 -0.574657 -0.038583 4 16 0 -1.178068 -0.007705 -0.418457 5 6 0 -2.400033 -1.125711 0.301116 6 1 0 -2.269983 -2.099015 -0.175693 7 1 0 -2.216608 -1.217013 1.375734 8 1 0 -3.402785 -0.740487 0.109955 9 1 0 2.770432 -0.165297 -1.376807 10 1 0 2.302176 1.259958 -0.290784 11 1 0 3.809323 0.540721 1.212119 12 7 0 -1.616239 1.320006 0.543657 13 1 0 -1.420319 1.158259 1.531934 14 1 0 -1.105112 2.144676 0.238335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270486 0.000000 3 O 2.949585 3.685950 0.000000 4 S 4.119785 5.028310 1.501696 0.000000 5 C 5.580261 6.276265 2.640222 1.805802 0.000000 6 H 5.758017 6.412775 2.871469 2.371665 1.091596 7 H 5.678867 6.191105 2.838886 2.400023 1.093976 8 H 6.447484 7.224984 3.569334 2.401157 1.091078 9 H 1.090746 2.036936 2.962241 4.066193 5.520103 10 H 1.094311 2.099747 2.831970 3.706125 5.305896 11 H 1.882005 1.023326 4.016069 5.275757 6.493306 12 N 4.741448 5.577880 2.661268 1.697195 2.579668 13 H 4.835423 5.468150 2.822350 2.285209 2.773314 14 H 4.453904 5.367632 3.011801 2.251542 3.517981 6 7 8 9 10 6 H 0.000000 7 H 1.785413 0.000000 8 H 1.791768 1.798969 0.000000 9 H 5.530617 5.792509 6.375729 0.000000 10 H 5.674556 5.415909 6.058791 1.852043 0.000000 11 H 6.771424 6.279191 7.407480 2.877550 2.246667 12 N 3.554511 2.736651 2.761426 5.013700 4.006728 13 H 3.774620 2.510058 3.091510 5.270196 4.146035 14 H 4.420097 3.718878 3.690522 4.792129 3.559817 11 12 13 14 11 H 0.000000 12 N 5.521852 0.000000 13 H 5.275679 1.020411 0.000000 14 H 5.260475 1.017130 1.657037 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0880655 0.9539945 0.8890543 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9933805998 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9891214830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924121 0.372041 -0.440125 2 N 2 1.830 1.100 3.785084 -0.063381 0.386486 3 O 3 1.750 1.100 0.159599 -0.574657 -0.038583 4 S 4 2.018 1.100 -1.178068 -0.007705 -0.418457 5 C 5 1.925 1.100 -2.400033 -1.125711 0.301116 6 H 6 1.443 1.100 -2.269983 -2.099015 -0.175693 7 H 7 1.443 1.100 -2.216608 -1.217013 1.375734 8 H 8 1.443 1.100 -3.402785 -0.740487 0.109955 9 H 9 1.443 1.100 2.770432 -0.165297 -1.376807 10 H 10 1.443 1.100 2.302176 1.259958 -0.290784 11 H 11 1.443 1.100 3.809323 0.540721 1.212119 12 N 12 1.830 1.100 -1.616239 1.320006 0.543657 13 H 13 1.443 1.100 -1.420319 1.158259 1.531934 14 H 14 1.443 1.100 -1.105112 2.144676 0.238335 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761590052 A.U. after 9 cycles Convg = 0.9292D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231489 0.000043623 0.000553080 2 7 0.000158940 0.000306924 -0.000491473 3 8 -0.000204542 -0.000207648 -0.000133876 4 16 -0.000256268 -0.000053456 -0.000061280 5 6 -0.000182016 0.000069203 -0.000023699 6 1 -0.000026405 0.000011079 -0.000004110 7 1 -0.000014275 0.000001122 -0.000003799 8 1 -0.000009542 0.000013964 0.000003327 9 1 -0.000051218 -0.000117194 -0.000198871 10 1 0.000175466 -0.000198075 0.000070707 11 1 0.000092305 0.000159077 0.000239009 12 7 0.000069188 -0.000015451 0.000045137 13 1 0.000006502 -0.000005934 0.000001102 14 1 0.000010376 -0.000007232 0.000004748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553080 RMS 0.000166662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000010873 Magnitude of corrector gradient = 0.0007634029 Magnitude of analytic gradient = 0.0010800926 Magnitude of difference = 0.0008335287 Angle between gradients (degrees)= 50.2446 Pt113 Step number 20 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924535 0.372030 -0.439958 2 7 0 3.784412 -0.063709 0.386620 3 8 0 0.159593 -0.574597 -0.038540 4 16 0 -1.178032 -0.007699 -0.418438 5 6 0 -2.400162 -1.125591 0.301063 6 1 0 -2.270559 -2.098828 -0.175987 7 1 0 -2.216713 -1.217161 1.375651 8 1 0 -3.402813 -0.739981 0.110097 9 1 0 2.765713 -0.168497 -1.374892 10 1 0 2.308345 1.263281 -0.292100 11 1 0 3.814243 0.543804 1.210500 12 7 0 -1.616210 1.320002 0.543681 13 1 0 -1.420345 1.158120 1.531951 14 1 0 -1.104816 2.144561 0.238500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269838 0.000000 3 O 2.949940 3.685252 0.000000 4 S 4.120159 5.027634 1.501644 0.000000 5 C 5.580715 6.275657 2.640316 1.805815 0.000000 6 H 5.758804 6.412558 2.871900 2.371755 1.091588 7 H 5.679295 6.190487 2.838953 2.400086 1.093973 8 H 6.447827 7.224266 3.569339 2.401092 1.091088 9 H 1.091557 2.037561 2.956791 4.061253 5.514627 10 H 1.093563 2.097697 2.838877 3.712974 5.313058 11 H 1.882843 1.024079 4.020869 5.280189 6.498675 12 N 4.741790 5.577279 2.661196 1.697193 2.579606 13 H 4.835736 5.467553 2.822225 2.285141 2.773168 14 H 4.453969 5.366837 3.011527 2.251477 3.517915 6 7 8 9 10 6 H 0.000000 7 H 1.785445 0.000000 8 H 1.791734 1.798933 0.000000 9 H 5.525177 5.787032 6.370440 0.000000 10 H 5.681867 5.423111 6.065654 1.852461 0.000000 11 H 6.777216 6.284958 7.412482 2.879416 2.245702 12 N 3.554503 2.736781 2.761064 5.009771 4.012965 13 H 3.774603 2.510098 3.091058 5.266187 4.152270 14 H 4.420079 3.718951 3.690238 4.788973 3.564809 11 12 13 14 11 H 0.000000 12 N 5.526025 0.000000 13 H 5.280305 1.020414 0.000000 14 H 5.263492 1.017132 1.656997 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0882649 0.9540045 0.8890362 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9949418646 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9906843630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924535 0.372030 -0.439958 2 N 2 1.830 1.100 3.784412 -0.063709 0.386620 3 O 3 1.750 1.100 0.159593 -0.574597 -0.038540 4 S 4 2.018 1.100 -1.178032 -0.007699 -0.418438 5 C 5 1.925 1.100 -2.400162 -1.125591 0.301063 6 H 6 1.443 1.100 -2.270559 -2.098828 -0.175987 7 H 7 1.443 1.100 -2.216713 -1.217161 1.375651 8 H 8 1.443 1.100 -3.402813 -0.739981 0.110097 9 H 9 1.443 1.100 2.765713 -0.168497 -1.374892 10 H 10 1.443 1.100 2.308345 1.263281 -0.292100 11 H 11 1.443 1.100 3.814243 0.543804 1.210500 12 N 12 1.830 1.100 -1.616210 1.320002 0.543681 13 H 13 1.443 1.100 -1.420345 1.158120 1.531951 14 H 14 1.443 1.100 -1.104816 2.144561 0.238500 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761589629 A.U. after 10 cycles Convg = 0.2168D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150724 -0.000118931 -0.000234763 2 7 0.000947402 0.000132113 0.000466096 3 8 -0.000158449 -0.000222795 -0.000121487 4 16 -0.000294626 -0.000042011 -0.000077420 5 6 -0.000199213 0.000080042 -0.000028403 6 1 -0.000016984 0.000006471 -0.000003618 7 1 -0.000006865 -0.000000549 -0.000002768 8 1 -0.000005426 0.000010191 0.000002940 9 1 0.000045688 0.000133140 0.000296747 10 1 -0.000218125 0.000212709 -0.000029139 11 1 -0.000028626 -0.000176498 -0.000328016 12 7 0.000076008 -0.000007566 0.000052915 13 1 0.000003380 -0.000003484 0.000002352 14 1 0.000006560 -0.000002833 0.000004565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947402 RMS 0.000207341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000019892 Magnitude of corrector gradient = 0.0007972935 Magnitude of analytic gradient = 0.0013437248 Magnitude of difference = 0.0010555794 Angle between gradients (degrees)= 51.7329 Pt113 Step number 21 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924047 0.371998 -0.439963 2 7 0 3.784889 -0.063617 0.386573 3 8 0 0.159651 -0.574598 -0.038506 4 16 0 -1.178008 -0.007680 -0.418436 5 6 0 -2.400114 -1.125603 0.301060 6 1 0 -2.270410 -2.098846 -0.175964 7 1 0 -2.216624 -1.217151 1.375645 8 1 0 -3.402787 -0.740067 0.110083 9 1 0 2.768784 -0.166299 -1.375914 10 1 0 2.303717 1.261015 -0.291142 11 1 0 3.810766 0.541502 1.211483 12 7 0 -1.616197 1.320026 0.543687 13 1 0 -1.420356 1.158175 1.531966 14 1 0 -1.104884 2.144628 0.238489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270422 0.000000 3 O 2.949423 3.685667 0.000000 4 S 4.119645 5.028073 1.501690 0.000000 5 C 5.580199 6.276097 2.640324 1.805815 0.000000 6 H 5.758224 6.412897 2.871833 2.371731 1.091593 7 H 5.678761 6.190885 2.838905 2.400056 1.093976 8 H 6.447331 7.224730 3.569374 2.401117 1.091084 9 H 1.090814 2.037002 2.960227 4.064369 5.518153 10 H 1.094216 2.099481 2.833781 3.707856 5.307794 11 H 1.882094 1.023384 4.017311 5.276941 6.494855 12 N 4.741323 5.577713 2.661237 1.697202 2.579631 13 H 4.835330 5.468023 2.822287 2.285174 2.773211 14 H 4.453628 5.367323 3.011638 2.251517 3.517947 6 7 8 9 10 6 H 0.000000 7 H 1.785432 0.000000 8 H 1.791753 1.798956 0.000000 9 H 5.528842 5.790480 6.373829 0.000000 10 H 5.676668 5.417838 6.060487 1.852092 0.000000 11 H 6.773267 6.280863 7.408836 2.877731 2.246504 12 N 3.554514 2.736774 2.761141 5.012194 4.008260 13 H 3.774625 2.510110 3.091134 5.268671 4.147652 14 H 4.420101 3.718959 3.690300 4.790823 3.560876 11 12 13 14 11 H 0.000000 12 N 5.523041 0.000000 13 H 5.277086 1.020414 0.000000 14 H 5.261211 1.017132 1.657014 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0883997 0.9540360 0.8890814 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9952189137 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9909599258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924047 0.371998 -0.439963 2 N 2 1.830 1.100 3.784889 -0.063617 0.386573 3 O 3 1.750 1.100 0.159651 -0.574598 -0.038506 4 S 4 2.018 1.100 -1.178008 -0.007680 -0.418436 5 C 5 1.925 1.100 -2.400114 -1.125603 0.301060 6 H 6 1.443 1.100 -2.270410 -2.098846 -0.175964 7 H 7 1.443 1.100 -2.216624 -1.217151 1.375645 8 H 8 1.443 1.100 -3.402787 -0.740067 0.110083 9 H 9 1.443 1.100 2.768784 -0.166299 -1.375914 10 H 10 1.443 1.100 2.303717 1.261015 -0.291142 11 H 11 1.443 1.100 3.810766 0.541502 1.211483 12 N 12 1.830 1.100 -1.616197 1.320026 0.543687 13 H 13 1.443 1.100 -1.420356 1.158175 1.531966 14 H 14 1.443 1.100 -1.104884 2.144628 0.238489 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761590181 A.U. after 9 cycles Convg = 0.5459D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208109 0.000017566 0.000486459 2 7 0.000243158 0.000277988 -0.000410952 3 8 -0.000203296 -0.000213870 -0.000131849 4 16 -0.000261856 -0.000049227 -0.000062554 5 6 -0.000187665 0.000074432 -0.000026211 6 1 -0.000020874 0.000009363 -0.000003570 7 1 -0.000011095 0.000000559 -0.000003835 8 1 -0.000006431 0.000011272 0.000003033 9 1 -0.000044503 -0.000092796 -0.000152385 10 1 0.000119536 -0.000144925 0.000055647 11 1 0.000077953 0.000133343 0.000192947 12 7 0.000073810 -0.000013818 0.000048474 13 1 0.000004793 -0.000004399 0.000000844 14 1 0.000008360 -0.000005487 0.000003950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486459 RMS 0.000150288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000010048 Magnitude of corrector gradient = 0.0008272796 Magnitude of analytic gradient = 0.0009739791 Magnitude of difference = 0.0006698395 Angle between gradients (degrees)= 42.6988 Pt113 Step number 22 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924325 0.372047 -0.440028 2 7 0 3.784631 -0.063577 0.386514 3 8 0 0.159636 -0.574593 -0.038525 4 16 0 -1.178011 -0.007701 -0.418436 5 6 0 -2.400077 -1.125644 0.301082 6 1 0 -2.270319 -2.098889 -0.175890 7 1 0 -2.216651 -1.217129 1.375678 8 1 0 -3.402754 -0.740173 0.110049 9 1 0 2.767164 -0.167437 -1.375506 10 1 0 2.306128 1.262144 -0.291641 11 1 0 3.812653 0.542808 1.210953 12 7 0 -1.616221 1.320004 0.543668 13 1 0 -1.420351 1.158178 1.531943 14 1 0 -1.104922 2.144599 0.238441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270065 0.000000 3 O 2.949718 3.685429 0.000000 4 S 4.119932 5.027812 1.501666 0.000000 5 C 5.580464 6.275819 2.640288 1.805809 0.000000 6 H 5.758439 6.412582 2.871764 2.371714 1.091579 7 H 5.679076 6.190680 2.838937 2.400069 1.093970 8 H 6.447601 7.224454 3.569330 2.401102 1.091075 9 H 1.091266 2.037337 2.958461 4.062746 5.516293 10 H 1.093828 2.098429 2.836388 3.710500 5.310482 11 H 1.882558 1.023810 4.019242 5.278702 6.496892 12 N 4.741607 5.577472 2.661224 1.697195 2.579626 13 H 4.835585 5.467772 2.822273 2.285165 2.773215 14 H 4.453886 5.367094 3.011615 2.251494 3.517931 6 7 8 9 10 6 H 0.000000 7 H 1.785425 0.000000 8 H 1.791726 1.798929 0.000000 9 H 5.526827 5.788720 6.372032 0.000000 10 H 5.679243 5.420542 6.063165 1.852302 0.000000 11 H 6.775281 6.283074 7.410811 2.878761 2.246075 12 N 3.554495 2.736750 2.761169 5.010965 4.010724 13 H 3.774602 2.510099 3.091187 5.267428 4.150050 14 H 4.420068 3.718933 3.690315 4.789926 3.563001 11 12 13 14 11 H 0.000000 12 N 5.524669 0.000000 13 H 5.278830 1.020412 0.000000 14 H 5.262515 1.017127 1.657006 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0882895 0.9540242 0.8890605 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9958024293 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9915442643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924325 0.372047 -0.440028 2 N 2 1.830 1.100 3.784631 -0.063577 0.386514 3 O 3 1.750 1.100 0.159636 -0.574593 -0.038525 4 S 4 2.018 1.100 -1.178011 -0.007701 -0.418436 5 C 5 1.925 1.100 -2.400077 -1.125644 0.301082 6 H 6 1.443 1.100 -2.270319 -2.098889 -0.175890 7 H 7 1.443 1.100 -2.216651 -1.217129 1.375678 8 H 8 1.443 1.100 -3.402754 -0.740173 0.110049 9 H 9 1.443 1.100 2.767164 -0.167437 -1.375506 10 H 10 1.443 1.100 2.306128 1.262144 -0.291641 11 H 11 1.443 1.100 3.812653 0.542808 1.210953 12 N 12 1.830 1.100 -1.616221 1.320004 0.543668 13 H 13 1.443 1.100 -1.420351 1.158178 1.531943 14 H 14 1.443 1.100 -1.104922 2.144599 0.238441 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761590275 A.U. after 9 cycles Convg = 0.4350D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022074 -0.000064429 0.000048099 2 7 0.000674537 0.000195272 0.000123511 3 8 -0.000177053 -0.000216193 -0.000126622 4 16 -0.000278502 -0.000046529 -0.000069661 5 6 -0.000190621 0.000080594 -0.000025324 6 1 -0.000018914 0.000000773 -0.000006784 7 1 -0.000007727 0.000000018 -0.000000679 8 1 -0.000012928 0.000013962 0.000001503 9 1 0.000012047 0.000043661 0.000119847 10 1 -0.000076497 0.000068988 0.000006022 11 1 0.000011216 -0.000057106 -0.000126130 12 7 0.000072222 -0.000013465 0.000049826 13 1 0.000004669 -0.000004652 0.000002759 14 1 0.000009624 -0.000000893 0.000003634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674537 RMS 0.000137385 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004464 Magnitude of corrector gradient = 0.0007732762 Magnitude of analytic gradient = 0.0008903578 Magnitude of difference = 0.0003990606 Angle between gradients (degrees)= 26.5808 Pt113 Step number 23 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924371 0.372062 -0.440084 2 7 0 3.784700 -0.063621 0.386646 3 8 0 0.159588 -0.574639 -0.038593 4 16 0 -1.178073 -0.007699 -0.418456 5 6 0 -2.400107 -1.125651 0.301090 6 1 0 -2.270208 -2.098922 -0.175806 7 1 0 -2.216661 -1.217064 1.375693 8 1 0 -3.402812 -0.740290 0.110005 9 1 0 2.767988 -0.167083 -1.375629 10 1 0 2.305613 1.262015 -0.291887 11 1 0 3.811763 0.542377 1.211126 12 7 0 -1.616225 1.320005 0.543675 13 1 0 -1.420334 1.158208 1.531949 14 1 0 -1.105011 2.144636 0.238405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270223 0.000000 3 O 2.949824 3.685566 0.000000 4 S 4.120040 5.027964 1.501683 0.000000 5 C 5.580551 6.275911 2.640272 1.805804 0.000000 6 H 5.758407 6.412543 2.871615 2.371676 1.091586 7 H 5.679136 6.190717 2.838922 2.400041 1.093974 8 H 6.447727 7.224593 3.569344 2.401130 1.091071 9 H 1.091045 2.037160 2.959310 4.063616 5.517195 10 H 1.094002 2.098908 2.835996 3.710021 5.310025 11 H 1.882277 1.023589 4.018446 5.277934 6.495984 12 N 4.741666 5.577550 2.661245 1.697196 2.579642 13 H 4.835639 5.467811 2.822324 2.285194 2.773262 14 H 4.454019 5.367275 3.011709 2.251521 3.517951 6 7 8 9 10 6 H 0.000000 7 H 1.785411 0.000000 8 H 1.791748 1.798954 0.000000 9 H 5.527657 5.789556 6.372946 0.000000 10 H 5.678688 5.420112 6.062743 1.852191 0.000000 11 H 6.774246 6.282087 7.409980 2.878211 2.246200 12 N 3.554491 2.736695 2.761301 5.011635 4.010279 13 H 3.774600 2.510074 3.091350 5.268059 4.149678 14 H 4.420072 3.718900 3.690417 4.790539 3.562665 11 12 13 14 11 H 0.000000 12 N 5.523881 0.000000 13 H 5.277975 1.020410 0.000000 14 H 5.261947 1.017126 1.657024 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0879306 0.9539954 0.8890410 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9925909876 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9883327797 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924371 0.372062 -0.440084 2 N 2 1.830 1.100 3.784700 -0.063621 0.386646 3 O 3 1.750 1.100 0.159588 -0.574639 -0.038593 4 S 4 2.018 1.100 -1.178073 -0.007699 -0.418456 5 C 5 1.925 1.100 -2.400107 -1.125651 0.301090 6 H 6 1.443 1.100 -2.270208 -2.098922 -0.175806 7 H 7 1.443 1.100 -2.216661 -1.217064 1.375693 8 H 8 1.443 1.100 -3.402812 -0.740290 0.110005 9 H 9 1.443 1.100 2.767988 -0.167083 -1.375629 10 H 10 1.443 1.100 2.305613 1.262015 -0.291887 11 H 11 1.443 1.100 3.811763 0.542377 1.211126 12 N 12 1.830 1.100 -1.616225 1.320005 0.543675 13 H 13 1.443 1.100 -1.420334 1.158208 1.531949 14 H 14 1.443 1.100 -1.105011 2.144636 0.238405 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761590352 A.U. after 8 cycles Convg = 0.7944D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092706 -0.000021078 0.000233454 2 7 0.000464868 0.000218366 -0.000121347 3 8 -0.000191012 -0.000210032 -0.000130942 4 16 -0.000264044 -0.000045937 -0.000064638 5 6 -0.000179078 0.000071824 -0.000022180 6 1 -0.000024110 0.000004731 -0.000006227 7 1 -0.000012472 0.000001128 -0.000002438 8 1 -0.000013997 0.000015235 0.000001972 9 1 -0.000016511 -0.000022431 -0.000013595 10 1 0.000002787 -0.000032029 0.000035685 11 1 0.000055184 0.000044322 0.000037820 12 7 0.000068239 -0.000015254 0.000046278 13 1 0.000006276 -0.000005653 0.000002132 14 1 0.000011162 -0.000003192 0.000004026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464868 RMS 0.000116673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000555 Magnitude of corrector gradient = 0.0007724450 Magnitude of analytic gradient = 0.0007561247 Magnitude of difference = 0.0001175949 Angle between gradients (degrees)= 8.7393 Pt113 Step number 24 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924243 0.372068 -0.440158 2 7 0 3.784857 -0.063445 0.386500 3 8 0 0.159614 -0.574632 -0.038571 4 16 0 -1.178051 -0.007707 -0.418451 5 6 0 -2.400006 -1.125721 0.301119 6 1 0 -2.269936 -2.099018 -0.175679 7 1 0 -2.216603 -1.217015 1.375739 8 1 0 -3.402753 -0.740517 0.109942 9 1 0 2.769334 -0.166046 -1.376452 10 1 0 2.303746 1.260815 -0.291225 11 1 0 3.810417 0.541478 1.211738 12 7 0 -1.616248 1.320001 0.543648 13 1 0 -1.420334 1.158265 1.531927 14 1 0 -1.105126 2.144668 0.238322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270312 0.000000 3 O 2.949692 3.685700 0.000000 4 S 4.119893 5.028072 1.501686 0.000000 5 C 5.580366 6.276006 2.640216 1.805799 0.000000 6 H 5.758100 6.412498 2.871457 2.371652 1.091587 7 H 5.678993 6.190868 2.838897 2.400028 1.093974 8 H 6.447583 7.224725 3.569318 2.401147 1.091069 9 H 1.090967 2.037109 2.960997 4.065056 5.518813 10 H 1.094107 2.099206 2.833726 3.707862 5.307702 11 H 1.882223 1.023525 4.017130 5.276735 6.494469 12 N 4.741573 5.577684 2.661259 1.697192 2.579661 13 H 4.835553 5.467961 2.822345 2.285206 2.773308 14 H 4.454016 5.367463 3.011782 2.251530 3.517968 6 7 8 9 10 6 H 0.000000 7 H 1.785405 0.000000 8 H 1.791752 1.798956 0.000000 9 H 5.529238 5.791257 6.374483 0.000000 10 H 5.676301 5.417745 6.060560 1.852140 0.000000 11 H 6.772580 6.280459 7.408595 2.878049 2.246419 12 N 3.554495 2.736650 2.761419 5.012828 4.008350 13 H 3.774604 2.510059 3.091505 5.269325 4.147670 14 H 4.420074 3.718872 3.690510 4.791485 3.561183 11 12 13 14 11 H 0.000000 12 N 5.522783 0.000000 13 H 5.276713 1.020409 0.000000 14 H 5.261208 1.017126 1.657033 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0879609 0.9540117 0.8890627 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9943331455 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9900744750 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924243 0.372068 -0.440158 2 N 2 1.830 1.100 3.784857 -0.063445 0.386500 3 O 3 1.750 1.100 0.159614 -0.574632 -0.038571 4 S 4 2.018 1.100 -1.178051 -0.007707 -0.418451 5 C 5 1.925 1.100 -2.400006 -1.125721 0.301119 6 H 6 1.443 1.100 -2.269936 -2.099018 -0.175679 7 H 7 1.443 1.100 -2.216603 -1.217015 1.375739 8 H 8 1.443 1.100 -3.402753 -0.740517 0.109942 9 H 9 1.443 1.100 2.769334 -0.166046 -1.376452 10 H 10 1.443 1.100 2.303746 1.260815 -0.291225 11 H 11 1.443 1.100 3.810417 0.541478 1.211738 12 N 12 1.830 1.100 -1.616248 1.320001 0.543648 13 H 13 1.443 1.100 -1.420334 1.158265 1.531927 14 H 14 1.443 1.100 -1.105126 2.144668 0.238322 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761590258 A.U. after 9 cycles Convg = 0.3344D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130470 -0.000001583 0.000335933 2 7 0.000365847 0.000258334 -0.000235400 3 8 -0.000193263 -0.000208610 -0.000131636 4 16 -0.000262764 -0.000050424 -0.000063966 5 6 -0.000179493 0.000071482 -0.000021961 6 1 -0.000025752 0.000005196 -0.000006461 7 1 -0.000013132 0.000001182 -0.000002158 8 1 -0.000014930 0.000016139 0.000002111 9 1 -0.000023226 -0.000050161 -0.000064259 10 1 0.000067842 -0.000087580 0.000047892 11 1 0.000062753 0.000072109 0.000087931 12 7 0.000067153 -0.000015948 0.000045207 13 1 0.000006782 -0.000006149 0.000002386 14 1 0.000011713 -0.000003986 0.000004382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365847 RMS 0.000123890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000531 Magnitude of corrector gradient = 0.0007415565 Magnitude of analytic gradient = 0.0008028970 Magnitude of difference = 0.0003232643 Angle between gradients (degrees)= 23.7370 Pt113 Step number 25 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924603 0.372078 -0.440113 2 7 0 3.784459 -0.063677 0.386675 3 8 0 0.159562 -0.574630 -0.038603 4 16 0 -1.178081 -0.007699 -0.418455 5 6 0 -2.400092 -1.125663 0.301097 6 1 0 -2.270152 -2.098941 -0.175777 7 1 0 -2.216662 -1.217049 1.375705 8 1 0 -3.402808 -0.740343 0.109988 9 1 0 2.766594 -0.168088 -1.375202 10 1 0 2.307826 1.263128 -0.292432 11 1 0 3.813290 0.543419 1.210686 12 7 0 -1.616243 1.319999 0.543666 13 1 0 -1.420345 1.158212 1.531940 14 1 0 -1.105038 2.144630 0.238384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269967 0.000000 3 O 2.950071 3.685352 0.000000 4 S 4.120281 5.027741 1.501661 0.000000 5 C 5.580770 6.275653 2.640239 1.805799 0.000000 6 H 5.758583 6.412251 2.871558 2.371666 1.091587 7 H 5.679359 6.190469 2.838910 2.400039 1.093975 8 H 6.447963 7.224351 3.569316 2.401131 1.091070 9 H 1.091393 2.037440 2.957768 4.062210 5.515575 10 H 1.093706 2.098105 2.838454 3.712469 5.312541 11 H 1.882621 1.023909 4.020011 5.279357 6.497638 12 N 4.741904 5.577346 2.661228 1.697188 2.579636 13 H 4.835863 5.467598 2.822313 2.285187 2.773259 14 H 4.454245 5.367103 3.011695 2.251509 3.517942 6 7 8 9 10 6 H 0.000000 7 H 1.785411 0.000000 8 H 1.791748 1.798953 0.000000 9 H 5.525904 5.787974 6.371404 0.000000 10 H 5.681108 5.422632 6.065243 1.852360 0.000000 11 H 6.775884 6.283852 7.411589 2.878998 2.245834 12 N 3.554482 2.736677 2.761322 5.010561 4.012557 13 H 3.774588 2.510059 3.091378 5.266972 4.151939 14 H 4.420058 3.718883 3.690434 4.789766 3.564610 11 12 13 14 11 H 0.000000 12 N 5.525199 0.000000 13 H 5.279404 1.020409 0.000000 14 H 5.263002 1.017126 1.657023 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0877461 0.9539873 0.8890255 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9924599891 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9882025011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924603 0.372078 -0.440113 2 N 2 1.830 1.100 3.784459 -0.063677 0.386675 3 O 3 1.750 1.100 0.159562 -0.574630 -0.038603 4 S 4 2.018 1.100 -1.178081 -0.007699 -0.418455 5 C 5 1.925 1.100 -2.400092 -1.125663 0.301097 6 H 6 1.443 1.100 -2.270152 -2.098941 -0.175777 7 H 7 1.443 1.100 -2.216662 -1.217049 1.375705 8 H 8 1.443 1.100 -3.402808 -0.740343 0.109988 9 H 9 1.443 1.100 2.766594 -0.168088 -1.375202 10 H 10 1.443 1.100 2.307826 1.263128 -0.292432 11 H 11 1.443 1.100 3.813290 0.543419 1.210686 12 N 12 1.830 1.100 -1.616243 1.319999 0.543666 13 H 13 1.443 1.100 -1.420345 1.158212 1.531940 14 H 14 1.443 1.100 -1.105038 2.144630 0.238384 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761589932 A.U. after 9 cycles Convg = 0.6809D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057833 -0.000083869 -0.000096294 2 7 0.000769692 0.000153708 0.000273891 3 8 -0.000168174 -0.000213212 -0.000126309 4 16 -0.000278858 -0.000042110 -0.000072038 5 6 -0.000181156 0.000070892 -0.000022097 6 1 -0.000024565 0.000004886 -0.000005903 7 1 -0.000012445 0.000001061 -0.000002646 8 1 -0.000014413 0.000015234 0.000002136 9 1 0.000026891 0.000081981 0.000197619 10 1 -0.000153628 0.000127818 -0.000000066 11 1 0.000009959 -0.000096473 -0.000203509 12 7 0.000067358 -0.000011627 0.000047378 13 1 0.000006360 -0.000005585 0.000003092 14 1 0.000010815 -0.000002705 0.000004745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769692 RMS 0.000159549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006071 Magnitude of corrector gradient = 0.0007487300 Magnitude of analytic gradient = 0.0010339941 Magnitude of difference = 0.0006628871 Angle between gradients (degrees)= 39.7573 Pt113 Step number 26 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924086 0.372044 -0.440145 2 7 0 3.784907 -0.063497 0.386528 3 8 0 0.159652 -0.574600 -0.038530 4 16 0 -1.178022 -0.007693 -0.418443 5 6 0 -2.400005 -1.125702 0.301106 6 1 0 -2.270006 -2.098995 -0.175742 7 1 0 -2.216575 -1.217047 1.375720 8 1 0 -3.402746 -0.740430 0.109971 9 1 0 2.770205 -0.165412 -1.376737 10 1 0 2.302461 1.260187 -0.290928 11 1 0 3.809370 0.540747 1.212057 12 7 0 -1.616243 1.320016 0.543654 13 1 0 -1.420351 1.158259 1.531936 14 1 0 -1.105089 2.144681 0.238360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270471 0.000000 3 O 2.949496 3.685698 0.000000 4 S 4.119704 5.028096 1.501695 0.000000 5 C 5.580201 6.276042 2.640248 1.805806 0.000000 6 H 5.757997 6.412594 2.871558 2.371682 1.091597 7 H 5.678818 6.190877 2.838890 2.400031 1.093977 8 H 6.447405 7.224754 3.569346 2.401150 1.091080 9 H 1.090753 2.036936 2.961961 4.065919 5.519817 10 H 1.094295 2.099698 2.832274 3.706418 5.306237 11 H 1.882010 1.023332 4.016018 5.275736 6.493321 12 N 4.741424 5.577743 2.661261 1.697197 2.579660 13 H 4.835428 5.468030 2.822334 2.285201 2.773290 14 H 4.453860 5.367501 3.011765 2.251538 3.517975 6 7 8 9 10 6 H 0.000000 7 H 1.785419 0.000000 8 H 1.791767 1.798968 0.000000 9 H 5.530357 5.792229 6.375442 0.000000 10 H 5.674929 5.416280 6.059090 1.852052 0.000000 11 H 6.771487 6.279222 7.407470 2.877565 2.246627 12 N 3.554514 2.736680 2.761360 5.013514 4.007037 13 H 3.774623 2.510071 3.091422 5.270032 4.146390 14 H 4.420101 3.718898 3.690471 4.791969 3.560038 11 12 13 14 11 H 0.000000 12 N 5.521892 0.000000 13 H 5.275758 1.020412 0.000000 14 H 5.260475 1.017131 1.657032 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0880386 0.9540415 0.8890953 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9953397078 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9910805648 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924086 0.372044 -0.440145 2 N 2 1.830 1.100 3.784907 -0.063497 0.386528 3 O 3 1.750 1.100 0.159652 -0.574600 -0.038530 4 S 4 2.018 1.100 -1.178022 -0.007693 -0.418443 5 C 5 1.925 1.100 -2.400005 -1.125702 0.301106 6 H 6 1.443 1.100 -2.270006 -2.098995 -0.175742 7 H 7 1.443 1.100 -2.216575 -1.217047 1.375720 8 H 8 1.443 1.100 -3.402746 -0.740430 0.109971 9 H 9 1.443 1.100 2.770205 -0.165412 -1.376737 10 H 10 1.443 1.100 2.302461 1.260187 -0.290928 11 H 11 1.443 1.100 3.809370 0.540747 1.212057 12 N 12 1.830 1.100 -1.616243 1.320016 0.543654 13 H 13 1.443 1.100 -1.420351 1.158259 1.531936 14 H 14 1.443 1.100 -1.105089 2.144681 0.238360 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761589765 A.U. after 9 cycles Convg = 0.9065D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225179 0.000041317 0.000539968 2 7 0.000176799 0.000299722 -0.000475814 3 8 -0.000205141 -0.000209228 -0.000133446 4 16 -0.000257501 -0.000052466 -0.000061416 5 6 -0.000183529 0.000069980 -0.000024566 6 1 -0.000025220 0.000011516 -0.000003670 7 1 -0.000013704 0.000001020 -0.000004004 8 1 -0.000008033 0.000013063 0.000003400 9 1 -0.000051357 -0.000113982 -0.000193972 10 1 0.000165639 -0.000189211 0.000067911 11 1 0.000090647 0.000155977 0.000234186 12 7 0.000070419 -0.000014841 0.000045895 13 1 0.000006081 -0.000005545 0.000000891 14 1 0.000009721 -0.000007321 0.000004638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539968 RMS 0.000163620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000011244 Magnitude of corrector gradient = 0.0007790054 Magnitude of analytic gradient = 0.0010603779 Magnitude of difference = 0.0008040691 Angle between gradients (degrees)= 48.9604 Pt113 Step number 27 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924501 0.372044 -0.440041 2 7 0 3.784288 -0.063762 0.386635 3 8 0 0.159641 -0.574544 -0.038513 4 16 0 -1.178000 -0.007691 -0.418431 5 6 0 -2.400084 -1.125626 0.301075 6 1 0 -2.270392 -2.098866 -0.175936 7 1 0 -2.216649 -1.217152 1.375668 8 1 0 -3.402752 -0.740096 0.110072 9 1 0 2.765776 -0.168455 -1.374980 10 1 0 2.308309 1.263340 -0.292280 11 1 0 3.814006 0.543724 1.210508 12 7 0 -1.616234 1.320006 0.543666 13 1 0 -1.420372 1.158158 1.531941 14 1 0 -1.104891 2.144587 0.238466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269863 0.000000 3 O 2.949865 3.685066 0.000000 4 S 4.120095 5.027482 1.501647 0.000000 5 C 5.580634 6.275454 2.640303 1.805811 0.000000 6 H 5.758651 6.412276 2.871847 2.371737 1.091585 7 H 5.679241 6.190294 2.838945 2.400079 1.093972 8 H 6.447761 7.224089 3.569332 2.401094 1.091082 9 H 1.091533 2.037552 2.956855 4.061305 5.514657 10 H 1.093588 2.097770 2.838836 3.712921 5.313021 11 H 1.882818 1.024055 4.020567 5.279926 6.498362 12 N 4.741792 5.577196 2.661200 1.697192 2.579610 13 H 4.835764 5.467476 2.822237 2.285148 2.773182 14 H 4.454019 5.366827 3.011550 2.251480 3.517916 6 7 8 9 10 6 H 0.000000 7 H 1.785437 0.000000 8 H 1.791731 1.798932 0.000000 9 H 5.525141 5.787089 6.370471 0.000000 10 H 5.681766 5.423112 6.065629 1.852446 0.000000 11 H 6.776829 6.284645 7.412203 2.879364 2.245739 12 N 3.554496 2.736767 2.761099 5.009864 4.012986 13 H 3.774598 2.510095 3.091102 5.266301 4.152337 14 H 4.420070 3.718941 3.690264 4.789096 3.564859 11 12 13 14 11 H 0.000000 12 N 5.525830 0.000000 13 H 5.280110 1.020413 0.000000 14 H 5.263381 1.017130 1.656999 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0881055 0.9540453 0.8890730 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9963736675 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9921161020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924501 0.372044 -0.440041 2 N 2 1.830 1.100 3.784288 -0.063762 0.386635 3 O 3 1.750 1.100 0.159641 -0.574544 -0.038513 4 S 4 2.018 1.100 -1.178000 -0.007691 -0.418431 5 C 5 1.925 1.100 -2.400084 -1.125626 0.301075 6 H 6 1.443 1.100 -2.270392 -2.098866 -0.175936 7 H 7 1.443 1.100 -2.216649 -1.217152 1.375668 8 H 8 1.443 1.100 -3.402752 -0.740096 0.110072 9 H 9 1.443 1.100 2.765776 -0.168455 -1.374980 10 H 10 1.443 1.100 2.308309 1.263340 -0.292280 11 H 11 1.443 1.100 3.814006 0.543724 1.210508 12 N 12 1.830 1.100 -1.616234 1.320006 0.543666 13 H 13 1.443 1.100 -1.420372 1.158158 1.531941 14 H 14 1.443 1.100 -1.104891 2.144587 0.238466 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761589384 A.U. after 9 cycles Convg = 0.8183D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133856 -0.000115820 -0.000207942 2 7 0.000915636 0.000139096 0.000430470 3 8 -0.000160240 -0.000221311 -0.000122235 4 16 -0.000292073 -0.000041949 -0.000076235 5 6 -0.000195582 0.000079655 -0.000026985 6 1 -0.000017887 0.000004172 -0.000004792 7 1 -0.000007329 -0.000000292 -0.000002097 8 1 -0.000008666 0.000011687 0.000002365 9 1 0.000043890 0.000125645 0.000283043 10 1 -0.000205849 0.000198332 -0.000024644 11 1 -0.000023801 -0.000164646 -0.000310027 12 7 0.000074171 -0.000008891 0.000051990 13 1 0.000003893 -0.000003908 0.000002751 14 1 0.000007694 -0.000001771 0.000004338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915636 RMS 0.000198709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000017774 Magnitude of corrector gradient = 0.0007886238 Magnitude of analytic gradient = 0.0012877832 Magnitude of difference = 0.0009878171 Angle between gradients (degrees)= 50.0394 Pt113 Step number 28 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924024 0.372024 -0.440068 2 7 0 3.784778 -0.063637 0.386578 3 8 0 0.159693 -0.574557 -0.038485 4 16 0 -1.177984 -0.007683 -0.418431 5 6 0 -2.400043 -1.125647 0.301078 6 1 0 -2.270246 -2.098903 -0.175894 7 1 0 -2.216575 -1.217133 1.375672 8 1 0 -3.402738 -0.740195 0.110051 9 1 0 2.769347 -0.165924 -1.376265 10 1 0 2.303210 1.260736 -0.291132 11 1 0 3.810072 0.541127 1.211717 12 7 0 -1.616224 1.320025 0.543668 13 1 0 -1.420375 1.158210 1.531951 14 1 0 -1.104965 2.144652 0.238444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270450 0.000000 3 O 2.949374 3.685507 0.000000 4 S 4.119601 5.027939 1.501694 0.000000 5 C 5.580143 6.275921 2.640312 1.805814 0.000000 6 H 5.758099 6.412644 2.871779 2.371722 1.091594 7 H 5.678740 6.190727 2.838907 2.400052 1.093976 8 H 6.447292 7.224582 3.569371 2.401125 1.091083 9 H 1.090769 2.036953 2.960901 4.064961 5.518799 10 H 1.094258 2.099594 2.833160 3.707264 5.307177 11 H 1.882039 1.023344 4.016593 5.276293 6.494068 12 N 4.741338 5.577635 2.661244 1.697202 2.579638 13 H 4.835364 5.467943 2.822297 2.285180 2.773229 14 H 4.453688 5.367315 3.011668 2.251524 3.517954 6 7 8 9 10 6 H 0.000000 7 H 1.785429 0.000000 8 H 1.791757 1.798958 0.000000 9 H 5.529449 5.791167 6.374446 0.000000 10 H 5.675999 5.417244 6.059911 1.852068 0.000000 11 H 6.772407 6.280034 7.408109 2.877617 2.246558 12 N 3.554516 2.736754 2.761188 5.012726 4.007789 13 H 3.774626 2.510102 3.091198 5.269233 4.147195 14 H 4.420104 3.718946 3.690337 4.791277 3.560536 11 12 13 14 11 H 0.000000 12 N 5.522468 0.000000 13 H 5.276449 1.020414 0.000000 14 H 5.260811 1.017132 1.657018 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0882222 0.9540735 0.8891191 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9967147993 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9924556771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924024 0.372024 -0.440068 2 N 2 1.830 1.100 3.784778 -0.063637 0.386578 3 O 3 1.750 1.100 0.159693 -0.574557 -0.038485 4 S 4 2.018 1.100 -1.177984 -0.007683 -0.418431 5 C 5 1.925 1.100 -2.400043 -1.125647 0.301078 6 H 6 1.443 1.100 -2.270246 -2.098903 -0.175894 7 H 7 1.443 1.100 -2.216575 -1.217133 1.375672 8 H 8 1.443 1.100 -3.402738 -0.740195 0.110051 9 H 9 1.443 1.100 2.769347 -0.165924 -1.376265 10 H 10 1.443 1.100 2.303210 1.260736 -0.291132 11 H 11 1.443 1.100 3.810072 0.541127 1.211717 12 N 12 1.830 1.100 -1.616224 1.320025 0.543668 13 H 13 1.443 1.100 -1.420375 1.158210 1.531951 14 H 14 1.443 1.100 -1.104965 2.144652 0.238444 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761589740 A.U. after 9 cycles Convg = 0.8843D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219728 0.000029671 0.000522615 2 7 0.000208042 0.000286654 -0.000454326 3 8 -0.000206560 -0.000212623 -0.000132648 4 16 -0.000259443 -0.000050253 -0.000061391 5 6 -0.000186735 0.000073556 -0.000026002 6 1 -0.000021747 0.000009978 -0.000003569 7 1 -0.000011610 0.000000648 -0.000003838 8 1 -0.000006563 0.000011604 0.000003120 9 1 -0.000050305 -0.000106732 -0.000181472 10 1 0.000143560 -0.000167656 0.000061333 11 1 0.000084734 0.000150330 0.000223711 12 7 0.000073176 -0.000014475 0.000047740 13 1 0.000005045 -0.000004674 0.000000715 14 1 0.000008678 -0.000006028 0.000004012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522615 RMS 0.000159036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000011800 Magnitude of corrector gradient = 0.0008144893 Magnitude of analytic gradient = 0.0010306717 Magnitude of difference = 0.0007557786 Angle between gradients (degrees)= 46.5579 Pt113 Step number 29 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924395 0.372053 -0.440083 2 7 0 3.784351 -0.063721 0.386589 3 8 0 0.159678 -0.574524 -0.038496 4 16 0 -1.177979 -0.007692 -0.418427 5 6 0 -2.400034 -1.125652 0.301084 6 1 0 -2.270296 -2.098891 -0.175906 7 1 0 -2.216610 -1.217153 1.375679 8 1 0 -3.402710 -0.740166 0.110063 9 1 0 2.766341 -0.168034 -1.375221 10 1 0 2.307364 1.262884 -0.292118 11 1 0 3.813350 0.543320 1.210666 12 7 0 -1.616243 1.320007 0.543657 13 1 0 -1.420381 1.158181 1.531935 14 1 0 -1.104932 2.144601 0.238444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.269965 0.000000 3 O 2.949735 3.685087 0.000000 4 S 4.119969 5.027515 1.501656 0.000000 5 C 5.580501 6.275478 2.640299 1.805810 0.000000 6 H 5.758487 6.412259 2.871820 2.371726 1.091579 7 H 5.679128 6.190334 2.838945 2.400077 1.093970 8 H 6.447631 7.224118 3.569330 2.401094 1.091077 9 H 1.091402 2.037449 2.957492 4.061874 5.515293 10 H 1.093709 2.098098 2.837772 3.711864 5.311929 11 H 1.882696 1.023935 4.019863 5.279291 6.497610 12 N 4.741703 5.577256 2.661212 1.697194 2.579616 13 H 4.835693 5.467549 2.822252 2.285155 2.773194 14 H 4.453964 5.366909 3.011573 2.251484 3.517921 6 7 8 9 10 6 H 0.000000 7 H 1.785430 0.000000 8 H 1.791723 1.798926 0.000000 9 H 5.525783 5.787737 6.371075 0.000000 10 H 5.680670 5.422036 6.064562 1.852376 0.000000 11 H 6.776032 6.283861 7.411490 2.879073 2.245913 12 N 3.554493 2.736765 2.761120 5.010329 4.012042 13 H 3.774599 2.510101 3.091128 5.266786 4.151411 14 H 4.420066 3.718941 3.690277 4.789462 3.564083 11 12 13 14 11 H 0.000000 12 N 5.525271 0.000000 13 H 5.279508 1.020413 0.000000 14 H 5.262965 1.017127 1.657000 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0881259 0.9540651 0.8890933 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9972259479 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9929680634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924395 0.372053 -0.440083 2 N 2 1.830 1.100 3.784351 -0.063721 0.386589 3 O 3 1.750 1.100 0.159678 -0.574524 -0.038496 4 S 4 2.018 1.100 -1.177979 -0.007692 -0.418427 5 C 5 1.925 1.100 -2.400034 -1.125652 0.301084 6 H 6 1.443 1.100 -2.270296 -2.098891 -0.175906 7 H 7 1.443 1.100 -2.216610 -1.217153 1.375679 8 H 8 1.443 1.100 -3.402710 -0.740166 0.110063 9 H 9 1.443 1.100 2.766341 -0.168034 -1.375221 10 H 10 1.443 1.100 2.307364 1.262884 -0.292118 11 H 11 1.443 1.100 3.813350 0.543320 1.210666 12 N 12 1.830 1.100 -1.616243 1.320007 0.543657 13 H 13 1.443 1.100 -1.420381 1.158181 1.531935 14 H 14 1.443 1.100 -1.104932 2.144601 0.238444 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761589651 A.U. after 9 cycles Convg = 0.7425D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079410 -0.000092215 -0.000078490 2 7 0.000797156 0.000168849 0.000276588 3 8 -0.000168689 -0.000218557 -0.000124440 4 16 -0.000285100 -0.000044273 -0.000072735 5 6 -0.000193026 0.000081413 -0.000026003 6 1 -0.000017863 0.000000892 -0.000006368 7 1 -0.000006981 -0.000000201 -0.000000894 8 1 -0.000011969 0.000013184 0.000001619 9 1 0.000028618 0.000085534 0.000203099 10 1 -0.000141125 0.000134186 -0.000010126 11 1 -0.000007847 -0.000112306 -0.000220005 12 7 0.000073198 -0.000011699 0.000051070 13 1 0.000004190 -0.000004277 0.000002919 14 1 0.000008847 -0.000000529 0.000003764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797156 RMS 0.000165018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000010449 Magnitude of corrector gradient = 0.0007832083 Magnitude of analytic gradient = 0.0010694378 Magnitude of difference = 0.0006950350 Angle between gradients (degrees)= 40.4885 Pt113 Step number 30 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924145 0.372050 -0.440124 2 7 0 3.784668 -0.063655 0.386611 3 8 0 0.159681 -0.574558 -0.038512 4 16 0 -1.178000 -0.007690 -0.418437 5 6 0 -2.400031 -1.125667 0.301091 6 1 0 -2.270172 -2.098932 -0.175838 7 1 0 -2.216582 -1.217107 1.375691 8 1 0 -3.402737 -0.740273 0.110027 9 1 0 2.768924 -0.166310 -1.376103 10 1 0 2.304061 1.261212 -0.291489 11 1 0 3.810544 0.541537 1.211522 12 7 0 -1.616237 1.320016 0.543661 13 1 0 -1.420371 1.158221 1.531943 14 1 0 -1.105011 2.144652 0.238414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270367 0.000000 3 O 2.949511 3.685415 0.000000 4 S 4.119741 5.027854 1.501691 0.000000 5 C 5.580270 6.275802 2.640300 1.805811 0.000000 6 H 5.758170 6.412471 2.871717 2.371705 1.091590 7 H 5.678880 6.190616 2.838920 2.400049 1.093975 8 H 6.447430 7.224479 3.569363 2.401126 1.091078 9 H 1.090863 2.037017 2.960399 4.064541 5.518283 10 H 1.094169 2.099355 2.834151 3.708231 5.308185 11 H 1.882117 1.023427 4.017094 5.276740 6.494590 12 N 4.741470 5.577544 2.661245 1.697201 2.579640 13 H 4.835486 5.467833 2.822307 2.285186 2.773243 14 H 4.453833 5.367267 3.011684 2.251524 3.517953 6 7 8 9 10 6 H 0.000000 7 H 1.785422 0.000000 8 H 1.791752 1.798955 0.000000 9 H 5.528847 5.790666 6.373963 0.000000 10 H 5.676931 5.418280 6.060915 1.852108 0.000000 11 H 6.772883 6.280607 7.408626 2.877815 2.246434 12 N 3.554507 2.736729 2.761234 5.012414 4.008699 13 H 3.774616 2.510090 3.091262 5.268900 4.148120 14 H 4.420092 3.718927 3.690369 4.791094 3.561325 11 12 13 14 11 H 0.000000 12 N 5.522863 0.000000 13 H 5.276878 1.020412 0.000000 14 H 5.261141 1.017129 1.657020 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0880389 0.9540663 0.8891105 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9960303135 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9917714991 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924145 0.372050 -0.440124 2 N 2 1.830 1.100 3.784668 -0.063655 0.386611 3 O 3 1.750 1.100 0.159681 -0.574558 -0.038512 4 S 4 2.018 1.100 -1.178000 -0.007690 -0.418437 5 C 5 1.925 1.100 -2.400031 -1.125667 0.301091 6 H 6 1.443 1.100 -2.270172 -2.098932 -0.175838 7 H 7 1.443 1.100 -2.216582 -1.217107 1.375691 8 H 8 1.443 1.100 -3.402737 -0.740273 0.110027 9 H 9 1.443 1.100 2.768924 -0.166310 -1.376103 10 H 10 1.443 1.100 2.304061 1.261212 -0.291489 11 H 11 1.443 1.100 3.810544 0.541537 1.211522 12 N 12 1.830 1.100 -1.616237 1.320016 0.543661 13 H 13 1.443 1.100 -1.420371 1.158221 1.531943 14 H 14 1.443 1.100 -1.105011 2.144652 0.238414 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761589833 A.U. after 9 cycles Convg = 0.6150D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171485 0.000012370 0.000419949 2 7 0.000301486 0.000261957 -0.000336191 3 8 -0.000201957 -0.000211376 -0.000132201 4 16 -0.000260336 -0.000048752 -0.000062143 5 6 -0.000183733 0.000073213 -0.000024534 6 1 -0.000022535 0.000007668 -0.000004755 7 1 -0.000011782 0.000000813 -0.000003138 8 1 -0.000009634 0.000013097 0.000002626 9 1 -0.000038936 -0.000077857 -0.000124884 10 1 0.000095009 -0.000119923 0.000052545 11 1 0.000074480 0.000113890 0.000160499 12 7 0.000071229 -0.000015185 0.000047059 13 1 0.000005510 -0.000005081 0.000001227 14 1 0.000009715 -0.000004834 0.000003941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419949 RMS 0.000137795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005833 Magnitude of corrector gradient = 0.0007933230 Magnitude of analytic gradient = 0.0008930139 Magnitude of difference = 0.0005265809 Angle between gradients (degrees)= 35.7755 Pt113 Step number 31 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924369 0.372067 -0.440146 2 7 0 3.784431 -0.063671 0.386588 3 8 0 0.159670 -0.574539 -0.038516 4 16 0 -1.177995 -0.007695 -0.418433 5 6 0 -2.399999 -1.125687 0.301101 6 1 0 -2.270116 -2.098949 -0.175808 7 1 0 -2.216588 -1.217100 1.375707 8 1 0 -3.402706 -0.740327 0.110012 9 1 0 2.767131 -0.167546 -1.375553 10 1 0 2.306519 1.262440 -0.292033 11 1 0 3.812526 0.542859 1.210927 12 7 0 -1.616256 1.320006 0.543648 13 1 0 -1.420374 1.158222 1.531927 14 1 0 -1.105027 2.144632 0.238389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270064 0.000000 3 O 2.949734 3.685185 0.000000 4 S 4.119961 5.027610 1.501665 0.000000 5 C 5.580467 6.275537 2.640267 1.805805 0.000000 6 H 5.758339 6.412190 2.871678 2.371696 1.091581 7 H 5.679104 6.190395 2.838929 2.400058 1.093972 8 H 6.447633 7.224216 3.569323 2.401113 1.091072 9 H 1.091280 2.037359 2.958405 4.062714 5.516197 10 H 1.093820 2.098409 2.836851 3.710937 5.310958 11 H 1.882560 1.023818 4.019084 5.278562 6.496714 12 N 4.741700 5.577334 2.661227 1.697192 2.579631 13 H 4.835691 5.467616 2.822285 2.285173 2.773236 14 H 4.454035 5.367063 3.011648 2.251499 3.517936 6 7 8 9 10 6 H 0.000000 7 H 1.785419 0.000000 8 H 1.791733 1.798936 0.000000 9 H 5.526623 5.788649 6.371959 0.000000 10 H 5.679615 5.421068 6.063659 1.852306 0.000000 11 H 6.775006 6.282899 7.410677 2.878785 2.246050 12 N 3.554490 2.736719 2.761234 5.011010 4.011214 13 H 3.774597 2.510083 3.091273 5.267476 4.150593 14 H 4.420064 3.718912 3.690365 4.790050 3.563461 11 12 13 14 11 H 0.000000 12 N 5.524571 0.000000 13 H 5.278726 1.020411 0.000000 14 H 5.262492 1.017126 1.657012 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0879635 0.9540605 0.8890939 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9965183176 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9922602584 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924369 0.372067 -0.440146 2 N 2 1.830 1.100 3.784431 -0.063671 0.386588 3 O 3 1.750 1.100 0.159670 -0.574539 -0.038516 4 S 4 2.018 1.100 -1.177995 -0.007695 -0.418433 5 C 5 1.925 1.100 -2.399999 -1.125687 0.301101 6 H 6 1.443 1.100 -2.270116 -2.098949 -0.175808 7 H 7 1.443 1.100 -2.216588 -1.217100 1.375707 8 H 8 1.443 1.100 -3.402706 -0.740327 0.110012 9 H 9 1.443 1.100 2.767131 -0.167546 -1.375553 10 H 10 1.443 1.100 2.306519 1.262440 -0.292033 11 H 11 1.443 1.100 3.812526 0.542859 1.210927 12 N 12 1.830 1.100 -1.616256 1.320006 0.543648 13 H 13 1.443 1.100 -1.420374 1.158222 1.531927 14 H 14 1.443 1.100 -1.105027 2.144632 0.238389 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761589835 A.U. after 9 cycles Convg = 0.4383D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016417 -0.000067704 0.000036739 2 7 0.000671826 0.000193181 0.000130888 3 8 -0.000174959 -0.000214802 -0.000126708 4 16 -0.000278069 -0.000045685 -0.000070191 5 6 -0.000187135 0.000077535 -0.000024090 6 1 -0.000020933 0.000001889 -0.000006671 7 1 -0.000009330 0.000000368 -0.000001277 8 1 -0.000013874 0.000014603 0.000001665 9 1 0.000014511 0.000047344 0.000129020 10 1 -0.000085062 0.000071682 0.000007638 11 1 0.000013657 -0.000058945 -0.000132851 12 7 0.000070464 -0.000013049 0.000048883 13 1 0.000005238 -0.000005008 0.000002926 14 1 0.000010083 -0.000001410 0.000004029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671826 RMS 0.000137346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004067 Magnitude of corrector gradient = 0.0007662841 Magnitude of analytic gradient = 0.0008901053 Magnitude of difference = 0.0004061403 Angle between gradients (degrees)= 27.0864 Pt113 Step number 32 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924237 0.372064 -0.440164 2 7 0 3.784604 -0.063651 0.386619 3 8 0 0.159666 -0.574563 -0.038527 4 16 0 -1.178012 -0.007692 -0.418440 5 6 0 -2.400009 -1.125689 0.301102 6 1 0 -2.270060 -2.098968 -0.175775 7 1 0 -2.216579 -1.217071 1.375711 8 1 0 -3.402733 -0.740375 0.109990 9 1 0 2.768660 -0.166542 -1.376056 10 1 0 2.304646 1.261497 -0.291687 11 1 0 3.810860 0.541801 1.211435 12 7 0 -1.616250 1.320013 0.543654 13 1 0 -1.420369 1.158243 1.531935 14 1 0 -1.105068 2.144664 0.238378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270295 0.000000 3 O 2.949622 3.685370 0.000000 4 S 4.119846 5.027803 1.501686 0.000000 5 C 5.580353 6.275721 2.640270 1.805806 0.000000 6 H 5.758179 6.412313 2.871622 2.371685 1.091590 7 H 5.678973 6.190547 2.838912 2.400041 1.093975 8 H 6.447537 7.224423 3.569347 2.401134 1.091075 9 H 1.090960 2.037094 2.960121 4.064294 5.517967 10 H 1.094088 2.099140 2.834810 3.708883 5.308845 11 H 1.882204 1.023515 4.017448 5.277052 6.494931 12 N 4.741574 5.577491 2.661246 1.697196 2.579645 13 H 4.835582 5.467771 2.822319 2.285192 2.773264 14 H 4.453968 5.367264 3.011715 2.251525 3.517957 6 7 8 9 10 6 H 0.000000 7 H 1.785416 0.000000 8 H 1.791754 1.798958 0.000000 9 H 5.528440 5.790375 6.373673 0.000000 10 H 5.677508 5.418947 6.061601 1.852150 0.000000 11 H 6.773153 6.280974 7.408986 2.878027 2.246334 12 N 3.554501 2.736697 2.761301 5.012242 4.009320 13 H 3.774609 2.510075 3.091350 5.268722 4.148735 14 H 4.420084 3.718904 3.690420 4.791017 3.561896 11 12 13 14 11 H 0.000000 12 N 5.523139 0.000000 13 H 5.277166 1.020411 0.000000 14 H 5.261402 1.017128 1.657025 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0878894 0.9540596 0.8891027 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9956495070 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9913909307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924237 0.372064 -0.440164 2 N 2 1.830 1.100 3.784604 -0.063651 0.386619 3 O 3 1.750 1.100 0.159666 -0.574563 -0.038527 4 S 4 2.018 1.100 -1.178012 -0.007692 -0.418440 5 C 5 1.925 1.100 -2.400009 -1.125689 0.301102 6 H 6 1.443 1.100 -2.270060 -2.098968 -0.175775 7 H 7 1.443 1.100 -2.216579 -1.217071 1.375711 8 H 8 1.443 1.100 -3.402733 -0.740375 0.109990 9 H 9 1.443 1.100 2.768660 -0.166542 -1.376056 10 H 10 1.443 1.100 2.304646 1.261497 -0.291687 11 H 11 1.443 1.100 3.810860 0.541801 1.211435 12 N 12 1.830 1.100 -1.616250 1.320013 0.543654 13 H 13 1.443 1.100 -1.420369 1.158243 1.531935 14 H 14 1.443 1.100 -1.105068 2.144664 0.238378 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761589893 A.U. after 9 cycles Convg = 0.3536D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129934 -0.000003710 0.000324714 2 7 0.000382965 0.000243893 -0.000225123 3 8 -0.000194905 -0.000210556 -0.000131336 4 16 -0.000263176 -0.000047949 -0.000063986 5 6 -0.000181988 0.000071584 -0.000023511 6 1 -0.000023989 0.000007473 -0.000005066 7 1 -0.000012590 0.000001002 -0.000003118 8 1 -0.000011125 0.000014015 0.000002583 9 1 -0.000026571 -0.000049199 -0.000066213 10 1 0.000051474 -0.000077527 0.000044649 11 1 0.000064153 0.000075766 0.000093936 12 7 0.000069488 -0.000014626 0.000046522 13 1 0.000006013 -0.000005432 0.000001677 14 1 0.000010317 -0.000004734 0.000004273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382965 RMS 0.000123308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002108 Magnitude of corrector gradient = 0.0007750315 Magnitude of analytic gradient = 0.0007991277 Magnitude of difference = 0.0003115824 Angle between gradients (degrees)= 22.7660 Pt113 Step number 33 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924344 0.372072 -0.440174 2 7 0 3.784491 -0.063645 0.386590 3 8 0 0.159663 -0.574552 -0.038525 4 16 0 -1.178004 -0.007694 -0.418437 5 6 0 -2.399986 -1.125702 0.301107 6 1 0 -2.270025 -2.098978 -0.175760 7 1 0 -2.216577 -1.217070 1.375719 8 1 0 -3.402711 -0.740406 0.109983 9 1 0 2.767769 -0.167129 -1.375824 10 1 0 2.305834 1.262059 -0.291897 11 1 0 3.811857 0.542448 1.211166 12 7 0 -1.616259 1.320007 0.543645 13 1 0 -1.420372 1.158244 1.531926 14 1 0 -1.105074 2.144653 0.238364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270133 0.000000 3 O 2.949726 3.685258 0.000000 4 S 4.119947 5.027679 1.501671 0.000000 5 C 5.580441 6.275590 2.640250 1.805803 0.000000 6 H 5.758252 6.412174 2.871601 2.371680 1.091585 7 H 5.679077 6.190443 2.838914 2.400046 1.093973 8 H 6.447628 7.224291 3.569323 2.401127 1.091072 9 H 1.091189 2.037286 2.959152 4.063390 5.516942 10 H 1.093900 2.098633 2.836086 3.710177 5.310159 11 H 1.882453 1.023731 4.018449 5.277971 6.495993 12 N 4.741684 5.577388 2.661236 1.697192 2.579641 13 H 4.835680 5.467669 2.822306 2.285185 2.773260 14 H 4.454062 5.367159 3.011694 2.251511 3.517947 6 7 8 9 10 6 H 0.000000 7 H 1.785415 0.000000 8 H 1.791743 1.798947 0.000000 9 H 5.527347 5.789393 6.372683 0.000000 10 H 5.678779 5.420261 6.062908 1.852257 0.000000 11 H 6.774214 6.282117 7.410014 2.878565 2.246140 12 N 3.554492 2.736693 2.761299 5.011551 4.010524 13 H 3.774599 2.510072 3.091353 5.268031 4.149906 14 H 4.420068 3.718897 3.690417 4.790496 3.562926 11 12 13 14 11 H 0.000000 12 N 5.524004 0.000000 13 H 5.278097 1.020410 0.000000 14 H 5.262092 1.017127 1.657020 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0878774 0.9540582 0.8890957 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9961794964 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9919212882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924344 0.372072 -0.440174 2 N 2 1.830 1.100 3.784491 -0.063645 0.386590 3 O 3 1.750 1.100 0.159663 -0.574552 -0.038525 4 S 4 2.018 1.100 -1.178004 -0.007694 -0.418437 5 C 5 1.925 1.100 -2.399986 -1.125702 0.301107 6 H 6 1.443 1.100 -2.270025 -2.098978 -0.175760 7 H 7 1.443 1.100 -2.216577 -1.217070 1.375719 8 H 8 1.443 1.100 -3.402711 -0.740406 0.109983 9 H 9 1.443 1.100 2.767769 -0.167129 -1.375824 10 H 10 1.443 1.100 2.305834 1.262059 -0.291897 11 H 11 1.443 1.100 3.811857 0.542448 1.211166 12 N 12 1.830 1.100 -1.616259 1.320007 0.543645 13 H 13 1.443 1.100 -1.420372 1.158244 1.531926 14 H 14 1.443 1.100 -1.105074 2.144653 0.238364 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761589906 A.U. after 8 cycles Convg = 0.4990D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027723 -0.000047376 0.000118938 2 7 0.000582885 0.000208981 0.000027214 3 8 -0.000179766 -0.000212791 -0.000128199 4 16 -0.000273512 -0.000046530 -0.000068588 5 6 -0.000184170 0.000074154 -0.000023365 6 1 -0.000023039 0.000004188 -0.000006132 7 1 -0.000011158 0.000000743 -0.000002033 8 1 -0.000013530 0.000014846 0.000002027 9 1 0.000003242 0.000018958 0.000073133 10 1 -0.000044129 0.000025896 0.000020155 11 1 0.000029965 -0.000019541 -0.000067751 12 7 0.000069168 -0.000013342 0.000047593 13 1 0.000005849 -0.000005384 0.000002676 14 1 0.000010473 -0.000002803 0.000004332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582885 RMS 0.000123459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001092 Magnitude of corrector gradient = 0.0007581715 Magnitude of analytic gradient = 0.0008001059 Magnitude of difference = 0.0001960900 Angle between gradients (degrees)= 14.1272 Pt113 Step number 34 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924296 0.372068 -0.440178 2 7 0 3.784552 -0.063653 0.386621 3 8 0 0.159657 -0.574564 -0.038534 4 16 0 -1.178016 -0.007691 -0.418440 5 6 0 -2.399997 -1.125699 0.301106 6 1 0 -2.270007 -2.098982 -0.175749 7 1 0 -2.216575 -1.217057 1.375718 8 1 0 -3.402729 -0.740422 0.109974 9 1 0 2.768353 -0.166767 -1.375982 10 1 0 2.305160 1.261745 -0.291815 11 1 0 3.811200 0.542044 1.211346 12 7 0 -1.616256 1.320011 0.543650 13 1 0 -1.420370 1.158253 1.531931 14 1 0 -1.105092 2.144668 0.238362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270233 0.000000 3 O 2.949688 3.685329 0.000000 4 S 4.119909 5.027757 1.501680 0.000000 5 C 5.580403 6.275659 2.640252 1.805803 0.000000 6 H 5.758193 6.412215 2.871575 2.371674 1.091590 7 H 5.679027 6.190491 2.838905 2.400037 1.093975 8 H 6.447599 7.224372 3.569335 2.401137 1.091073 9 H 1.091050 2.037170 2.959791 4.063991 5.517610 10 H 1.094013 2.098942 2.835378 3.709450 5.309420 11 H 1.882292 1.023597 4.017808 5.277375 6.495296 12 N 4.741637 5.577447 2.661244 1.697193 2.579646 13 H 4.835641 5.467724 2.822322 2.285194 2.773272 14 H 4.454042 5.367242 3.011725 2.251523 3.517956 6 7 8 9 10 6 H 0.000000 7 H 1.785413 0.000000 8 H 1.791754 1.798958 0.000000 9 H 5.528027 5.790032 6.373334 0.000000 10 H 5.678037 5.419522 6.062186 1.852190 0.000000 11 H 6.773487 6.281363 7.409352 2.878230 2.246245 12 N 3.554496 2.736683 2.761330 5.012015 4.009851 13 H 3.774604 2.510068 3.091387 5.268495 4.149258 14 H 4.420077 3.718893 3.690442 4.790868 3.562367 11 12 13 14 11 H 0.000000 12 N 5.523434 0.000000 13 H 5.277482 1.020410 0.000000 14 H 5.261656 1.017128 1.657027 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0878215 0.9540568 0.8890982 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9956026114 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9913442168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.924296 0.372068 -0.440178 2 N 2 1.830 1.100 3.784552 -0.063653 0.386621 3 O 3 1.750 1.100 0.159657 -0.574564 -0.038534 4 S 4 2.018 1.100 -1.178016 -0.007691 -0.418440 5 C 5 1.925 1.100 -2.399997 -1.125699 0.301106 6 H 6 1.443 1.100 -2.270007 -2.098982 -0.175749 7 H 7 1.443 1.100 -2.216575 -1.217057 1.375718 8 H 8 1.443 1.100 -3.402729 -0.740422 0.109974 9 H 9 1.443 1.100 2.768353 -0.166767 -1.375982 10 H 10 1.443 1.100 2.305160 1.261745 -0.291815 11 H 11 1.443 1.100 3.811200 0.542044 1.211346 12 N 12 1.830 1.100 -1.616256 1.320011 0.543650 13 H 13 1.443 1.100 -1.420370 1.158253 1.531931 14 H 14 1.443 1.100 -1.105092 2.144668 0.238362 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761589919 A.U. after 8 cycles Convg = 0.5713D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093880 -0.000019897 0.000240963 2 7 0.000456841 0.000228217 -0.000126221 3 8 -0.000188731 -0.000210735 -0.000130315 4 16 -0.000266514 -0.000047038 -0.000065746 5 6 -0.000181097 0.000070954 -0.000022930 6 1 -0.000024653 0.000006880 -0.000005361 7 1 -0.000012884 0.000001093 -0.000002970 8 1 -0.000012336 0.000014608 0.000002453 9 1 -0.000014957 -0.000022633 -0.000011497 10 1 0.000011590 -0.000037820 0.000036557 11 1 0.000053442 0.000040343 0.000032108 12 7 0.000068496 -0.000014029 0.000046417 13 1 0.000006275 -0.000005603 0.000002085 14 1 0.000010649 -0.000004341 0.000004458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456841 RMS 0.000116977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000354 Magnitude of corrector gradient = 0.0007644174 Magnitude of analytic gradient = 0.0007580953 Magnitude of difference = 0.0001178038 Angle between gradients (degrees)= 8.8626 Pt113 Step number 35 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 113 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12619 NET REACTION COORDINATE UP TO THIS POINT = 15.12151 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 35 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.926353 0.371292 -0.434680 2 7 0 3.796675 -0.058321 0.384992 3 8 0 0.155713 -0.579061 -0.041295 4 16 0 -1.180875 -0.008198 -0.419147 5 6 0 -2.405175 -1.123657 0.300453 6 1 0 -2.278367 -2.096770 -0.177622 7 1 0 -2.220904 -1.216707 1.374772 8 1 0 -3.407038 -0.735385 0.110787 9 1 0 2.764859 -0.169731 -1.368360 10 1 0 2.303207 1.257425 -0.281807 11 1 0 3.827409 0.548626 1.208744 12 7 0 -1.614581 1.319661 0.544782 13 1 0 -1.418252 1.156335 1.532708 14 1 0 -1.101462 2.143254 0.239885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270390 0.000000 3 O 2.955397 3.702634 0.000000 4 S 4.124752 5.042337 1.501707 0.000000 5 C 5.585740 6.293253 2.640364 1.805819 0.000000 6 H 5.765980 6.432569 2.871719 2.371699 1.091598 7 H 5.682439 6.207477 2.839039 2.400062 1.093972 8 H 6.452450 7.240655 3.569420 2.401131 1.091081 9 H 1.091121 2.037474 2.955723 4.061517 5.515811 10 H 1.094035 2.099109 2.835887 3.709379 5.308243 11 H 1.882602 1.023669 4.039262 5.295564 6.516643 12 N 4.741185 5.586238 2.661310 1.697195 2.579640 13 H 4.833478 5.476140 2.822491 2.285219 2.773235 14 H 4.451762 5.372126 3.011736 2.251528 3.517961 6 7 8 9 10 6 H 0.000000 7 H 1.785424 0.000000 8 H 1.791772 1.798956 0.000000 9 H 5.528605 5.786083 6.371825 0.000000 10 H 5.679111 5.416009 6.060719 1.852159 0.000000 11 H 6.797106 6.302861 7.429093 2.878631 2.246627 12 N 3.554502 2.736727 2.761245 5.005786 4.004520 13 H 3.774616 2.510085 3.091235 5.260520 4.141490 14 H 4.420094 3.718933 3.690381 4.783805 3.556491 11 12 13 14 11 H 0.000000 12 N 5.536298 0.000000 13 H 5.290674 1.020401 0.000000 14 H 5.270228 1.017132 1.657033 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0973665 0.9505856 0.8859401 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.8511736511 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.8469189493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.926353 0.371292 -0.434680 2 N 2 1.830 1.100 3.796675 -0.058321 0.384992 3 O 3 1.750 1.100 0.155713 -0.579061 -0.041295 4 S 4 2.018 1.100 -1.180875 -0.008198 -0.419147 5 C 5 1.925 1.100 -2.405175 -1.123657 0.300453 6 H 6 1.443 1.100 -2.278367 -2.096770 -0.177622 7 H 7 1.443 1.100 -2.220904 -1.216707 1.374772 8 H 8 1.443 1.100 -3.407038 -0.735385 0.110787 9 H 9 1.443 1.100 2.764859 -0.169731 -1.368360 10 H 10 1.443 1.100 2.303207 1.257425 -0.281807 11 H 11 1.443 1.100 3.827409 0.548626 1.208744 12 N 12 1.830 1.100 -1.614581 1.319661 0.544782 13 H 13 1.443 1.100 -1.418252 1.156335 1.532708 14 H 14 1.443 1.100 -1.101462 2.143254 0.239885 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761617121 A.U. after 11 cycles Convg = 0.3348D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196949 -0.000082338 0.000341162 2 7 0.000298679 0.000295461 -0.000235105 3 8 -0.000186394 -0.000204845 -0.000134216 4 16 -0.000253624 -0.000046109 -0.000064910 5 6 -0.000173459 0.000069768 -0.000026136 6 1 -0.000024851 0.000011069 -0.000002919 7 1 -0.000010663 -0.000000170 0.000000497 8 1 -0.000006655 0.000013615 0.000001971 9 1 0.000009908 -0.000004705 0.000051436 10 1 0.000026226 -0.000042024 0.000041540 11 1 0.000031015 0.000019657 -0.000022553 12 7 0.000076387 -0.000015126 0.000037931 13 1 0.000007312 -0.000006721 0.000006389 14 1 0.000009169 -0.000007532 0.000004912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341162 RMS 0.000120758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.926532 0.371389 -0.434559 2 7 0 3.796501 -0.058373 0.385059 3 8 0 0.155684 -0.579128 -0.041369 4 16 0 -1.180886 -0.008208 -0.419169 5 6 0 -2.405250 -1.123588 0.300440 6 1 0 -2.278658 -2.096682 -0.177730 7 1 0 -2.220928 -1.216752 1.374745 8 1 0 -3.407069 -0.735138 0.110871 9 1 0 2.765248 -0.169499 -1.368286 10 1 0 2.303488 1.257500 -0.281542 11 1 0 3.827172 0.548484 1.208856 12 7 0 -1.614490 1.319648 0.544804 13 1 0 -1.418167 1.156248 1.532727 14 1 0 -1.101273 2.143197 0.239956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270163 0.000000 3 O 2.955618 3.702509 0.000000 4 S 4.124949 5.042189 1.501699 0.000000 5 C 5.585971 6.293136 2.640389 1.805818 0.000000 6 H 5.766397 6.432650 2.871861 2.371734 1.091597 7 H 5.682615 6.207315 2.839054 2.400083 1.093978 8 H 6.452626 7.240483 3.569415 2.401096 1.091087 9 H 1.091063 2.037167 2.956066 4.061873 5.516247 10 H 1.093979 2.098801 2.836185 3.709692 5.308531 11 H 1.882374 1.023650 4.039108 5.295377 6.516451 12 N 4.741226 5.585990 2.661290 1.697191 2.579615 13 H 4.833490 5.475875 2.822466 2.285204 2.773178 14 H 4.451683 5.371792 3.011667 2.251516 3.517940 6 7 8 9 10 6 H 0.000000 7 H 1.785438 0.000000 8 H 1.791760 1.798961 0.000000 9 H 5.529236 5.786442 6.372233 0.000000 10 H 5.679558 5.416230 6.060945 1.852178 0.000000 11 H 6.797109 6.302626 7.428829 2.878341 2.246242 12 N 3.554502 2.736767 2.761119 5.005954 4.004655 13 H 3.774607 2.510082 3.091075 5.260651 4.141563 14 H 4.420099 3.718956 3.690280 4.783826 3.556518 11 12 13 14 11 H 0.000000 12 N 5.536004 0.000000 13 H 5.290355 1.020409 0.000000 14 H 5.269862 1.017132 1.657030 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.0974520 0.9505894 0.8859458 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.8546751165 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.8504206284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.926532 0.371389 -0.434559 2 N 2 1.830 1.100 3.796501 -0.058373 0.385059 3 O 3 1.750 1.100 0.155684 -0.579128 -0.041369 4 S 4 2.018 1.100 -1.180886 -0.008208 -0.419169 5 C 5 1.925 1.100 -2.405250 -1.123588 0.300440 6 H 6 1.443 1.100 -2.278658 -2.096682 -0.177730 7 H 7 1.443 1.100 -2.220928 -1.216752 1.374745 8 H 8 1.443 1.100 -3.407069 -0.735138 0.110871 9 H 9 1.443 1.100 2.765248 -0.169499 -1.368286 10 H 10 1.443 1.100 2.303488 1.257500 -0.281542 11 H 11 1.443 1.100 3.827172 0.548484 1.208856 12 N 12 1.830 1.100 -1.614490 1.319648 0.544804 13 H 13 1.443 1.100 -1.418167 1.156248 1.532727 14 H 14 1.443 1.100 -1.101273 2.143197 0.239956 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761617165 A.U. after 7 cycles Convg = 0.4984D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020716 -0.000007141 0.000173791 2 7 0.000523924 0.000198488 -0.000026571 3 8 -0.000180871 -0.000208668 -0.000133231 4 16 -0.000256365 -0.000046698 -0.000068231 5 6 -0.000181757 0.000072318 -0.000024658 6 1 -0.000020970 0.000010984 -0.000002797 7 1 -0.000009813 0.000000278 -0.000003810 8 1 -0.000004498 0.000011328 0.000003848 9 1 -0.000016910 -0.000010762 0.000005668 10 1 -0.000006309 -0.000009607 0.000023490 11 1 0.000040477 0.000014579 0.000000399 12 7 0.000077817 -0.000014155 0.000047039 13 1 0.000005702 -0.000004713 0.000000822 14 1 0.000008857 -0.000006231 0.000004241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523924 RMS 0.000115799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000316 Magnitude of corrector gradient = 0.0007264570 Magnitude of analytic gradient = 0.0007504619 Magnitude of difference = 0.0000955171 Angle between gradients (degrees)= 7.1788 Pt114 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 114 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13386 NET REACTION COORDINATE UP TO THIS POINT = 15.25537 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.927811 0.370460 -0.428689 2 7 0 3.808555 -0.052888 0.383347 3 8 0 0.151834 -0.583643 -0.044342 4 16 0 -1.183651 -0.008671 -0.419948 5 6 0 -2.410123 -1.121611 0.299813 6 1 0 -2.286414 -2.094515 -0.179458 7 1 0 -2.224903 -1.216332 1.373819 8 1 0 -3.411136 -0.730473 0.111680 9 1 0 2.760751 -0.172538 -1.360301 10 1 0 2.300514 1.252791 -0.270841 11 1 0 3.843268 0.555050 1.206250 12 7 0 -1.612630 1.319283 0.545935 13 1 0 -1.415726 1.154374 1.533474 14 1 0 -1.097653 2.141819 0.241348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270564 0.000000 3 O 2.960420 3.719708 0.000000 4 S 4.128915 5.056616 1.501731 0.000000 5 C 5.590218 6.310397 2.640356 1.805804 0.000000 6 H 5.772900 6.452414 2.871593 2.371639 1.091580 7 H 5.684840 6.223926 2.839076 2.400052 1.093969 8 H 6.456494 7.256506 3.569406 2.401108 1.091059 9 H 1.091172 2.037772 2.950796 4.058253 5.513135 10 H 1.094041 2.099273 2.835598 3.708494 5.305991 11 H 1.882859 1.023701 4.060454 5.313400 6.537410 12 N 4.739806 5.594509 2.661370 1.697178 2.579639 13 H 4.830209 5.483921 2.822668 2.285254 2.773239 14 H 4.448710 5.376595 3.011807 2.251514 3.517951 6 7 8 9 10 6 H 0.000000 7 H 1.785402 0.000000 8 H 1.791751 1.798945 0.000000 9 H 5.528314 5.781146 6.369475 0.000000 10 H 5.679148 5.411180 6.058268 1.852108 0.000000 11 H 6.820073 6.323652 7.448291 2.878960 2.246938 12 N 3.554462 2.736716 2.761287 4.998572 3.998029 13 H 3.774588 2.510080 3.091247 5.251436 4.132273 14 H 4.420041 3.718919 3.690404 4.775856 3.549683 11 12 13 14 11 H 0.000000 12 N 5.548594 0.000000 13 H 5.303140 1.020392 0.000000 14 H 5.278406 1.017123 1.657048 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1071124 0.9473383 0.8829680 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.7207279467 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.7164761218 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.927811 0.370460 -0.428689 2 N 2 1.830 1.100 3.808555 -0.052888 0.383347 3 O 3 1.750 1.100 0.151834 -0.583643 -0.044342 4 S 4 2.018 1.100 -1.183651 -0.008671 -0.419948 5 C 5 1.925 1.100 -2.410123 -1.121611 0.299813 6 H 6 1.443 1.100 -2.286414 -2.094515 -0.179458 7 H 7 1.443 1.100 -2.224903 -1.216332 1.373819 8 H 8 1.443 1.100 -3.411136 -0.730473 0.111680 9 H 9 1.443 1.100 2.760751 -0.172538 -1.360301 10 H 10 1.443 1.100 2.300514 1.252791 -0.270841 11 H 11 1.443 1.100 3.843268 0.555050 1.206250 12 N 12 1.830 1.100 -1.612630 1.319283 0.545935 13 H 13 1.443 1.100 -1.415726 1.154374 1.533474 14 H 14 1.443 1.100 -1.097653 2.141819 0.241348 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761643147 A.U. after 11 cycles Convg = 0.3610D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333918 -0.000147454 0.000447845 2 7 0.000110866 0.000346335 -0.000372102 3 8 -0.000172037 -0.000195722 -0.000137608 4 16 -0.000240096 -0.000048953 -0.000065546 5 6 -0.000158636 0.000072040 -0.000018018 6 1 -0.000026012 -0.000001361 -0.000008354 7 1 -0.000009562 -0.000000225 0.000003882 8 1 -0.000019542 0.000019921 -0.000000145 9 1 0.000030655 0.000008804 0.000103885 10 1 0.000032810 -0.000043798 0.000049905 11 1 0.000019065 0.000020473 -0.000050495 12 7 0.000076025 -0.000021109 0.000034255 13 1 0.000008844 -0.000008094 0.000008785 14 1 0.000013703 -0.000000857 0.000003713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447845 RMS 0.000139425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.928470 0.370789 -0.428626 2 7 0 3.808190 -0.053024 0.383503 3 8 0 0.151774 -0.583782 -0.044448 4 16 0 -1.183701 -0.008744 -0.419964 5 6 0 -2.410422 -1.121439 0.299835 6 1 0 -2.287385 -2.094331 -0.179716 7 1 0 -2.225048 -1.216475 1.373802 8 1 0 -3.411321 -0.729721 0.111999 9 1 0 2.761855 -0.172030 -1.360231 10 1 0 2.301510 1.253263 -0.270715 11 1 0 3.842848 0.554881 1.206375 12 7 0 -1.612470 1.319253 0.545974 13 1 0 -1.415597 1.154166 1.533507 14 1 0 -1.097175 2.141664 0.241526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270071 0.000000 3 O 2.961223 3.719439 0.000000 4 S 4.129657 5.056332 1.501723 0.000000 5 C 5.591169 6.310281 2.640540 1.805837 0.000000 6 H 5.774419 6.452920 2.872203 2.371816 1.091616 7 H 5.685675 6.223686 2.839192 2.400127 1.093983 8 H 6.457272 7.256237 3.569513 2.401060 1.091112 9 H 1.091009 2.037054 2.951839 4.059332 5.514494 10 H 1.093972 2.098684 2.836776 3.709667 5.307262 11 H 1.882340 1.023654 4.060190 5.313082 6.537220 12 N 4.740208 5.594024 2.661334 1.697191 2.579591 13 H 4.830587 5.483409 2.822598 2.285210 2.773085 14 H 4.448699 5.375818 3.011596 2.251513 3.517934 6 7 8 9 10 6 H 0.000000 7 H 1.785479 0.000000 8 H 1.791785 1.798977 0.000000 9 H 5.530251 5.782301 6.370761 0.000000 10 H 5.680899 5.412371 6.059301 1.852140 0.000000 11 H 6.820508 6.323377 7.447875 2.878265 2.246165 12 N 3.554532 2.736872 2.760887 4.999227 3.998822 13 H 3.774637 2.510110 3.090733 5.252012 4.133028 14 H 4.420147 3.719037 3.690109 4.776078 3.550029 11 12 13 14 11 H 0.000000 12 N 5.548053 0.000000 13 H 5.302585 1.020408 0.000000 14 H 5.277560 1.017142 1.657033 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1071605 0.9472718 0.8829193 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.7215122447 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.7172611371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.928470 0.370789 -0.428626 2 N 2 1.830 1.100 3.808190 -0.053024 0.383503 3 O 3 1.750 1.100 0.151774 -0.583782 -0.044448 4 S 4 2.018 1.100 -1.183701 -0.008744 -0.419964 5 C 5 1.925 1.100 -2.410422 -1.121439 0.299835 6 H 6 1.443 1.100 -2.287385 -2.094331 -0.179716 7 H 7 1.443 1.100 -2.225048 -1.216475 1.373802 8 H 8 1.443 1.100 -3.411321 -0.729721 0.111999 9 H 9 1.443 1.100 2.761855 -0.172030 -1.360231 10 H 10 1.443 1.100 2.301510 1.253263 -0.270715 11 H 11 1.443 1.100 3.842848 0.554881 1.206375 12 N 12 1.830 1.100 -1.612470 1.319253 0.545974 13 H 13 1.443 1.100 -1.415597 1.154166 1.533507 14 H 14 1.443 1.100 -1.097175 2.141664 0.241526 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761643278 A.U. after 8 cycles Convg = 0.8107D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080881 0.000033079 0.000106392 2 7 0.000609248 0.000152458 0.000073179 3 8 -0.000173700 -0.000204671 -0.000135206 4 16 -0.000245428 -0.000047282 -0.000070646 5 6 -0.000188225 0.000071573 -0.000028888 6 1 -0.000017357 0.000022442 0.000003103 7 1 -0.000007404 -0.000000947 -0.000006352 8 1 0.000010805 0.000004672 0.000006714 9 1 -0.000032646 -0.000015946 -0.000018217 10 1 -0.000012764 0.000004154 0.000010693 11 1 0.000039232 0.000007884 0.000008132 12 7 0.000089729 -0.000012427 0.000047718 13 1 0.000004544 -0.000003572 -0.000001192 14 1 0.000004848 -0.000011416 0.000004571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609248 RMS 0.000122798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002159 Magnitude of corrector gradient = 0.0007035193 Magnitude of analytic gradient = 0.0007958188 Magnitude of difference = 0.0002990283 Angle between gradients (degrees)= 21.9128 Pt115 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.928158 0.370742 -0.428582 2 7 0 3.808246 -0.052989 0.383509 3 8 0 0.151788 -0.583804 -0.044483 4 16 0 -1.183678 -0.008724 -0.419976 5 6 0 -2.410311 -1.121456 0.299849 6 1 0 -2.287025 -2.094326 -0.179609 7 1 0 -2.224898 -1.216418 1.373810 8 1 0 -3.411233 -0.729952 0.111967 9 1 0 2.761314 -0.172101 -1.360223 10 1 0 2.301250 1.253281 -0.270751 11 1 0 3.842842 0.554849 1.206436 12 7 0 -1.612411 1.319256 0.545971 13 1 0 -1.415528 1.154237 1.533503 14 1 0 -1.097256 2.141704 0.241444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270274 0.000000 3 O 2.960899 3.719494 0.000000 4 S 4.129318 5.056368 1.501726 0.000000 5 C 5.590753 6.310236 2.640452 1.805810 0.000000 6 H 5.773793 6.452634 2.871888 2.371684 1.091583 7 H 5.685216 6.223592 2.839083 2.400069 1.093978 8 H 6.456903 7.256232 3.569447 2.401069 1.091063 9 H 1.091087 2.037365 2.951322 4.058783 5.513876 10 H 1.093983 2.098913 2.836595 3.709400 5.306955 11 H 1.882505 1.023657 4.060199 5.313072 6.537112 12 N 4.739852 5.594012 2.661329 1.697173 2.579593 13 H 4.830243 5.483402 2.822641 2.285238 2.773135 14 H 4.448505 5.375947 3.011687 2.251507 3.517917 6 7 8 9 10 6 H 0.000000 7 H 1.785411 0.000000 8 H 1.791752 1.798968 0.000000 9 H 5.529424 5.781682 6.370155 0.000000 10 H 5.680409 5.412025 6.059055 1.852113 0.000000 11 H 6.820155 6.323201 7.447831 2.878523 2.246418 12 N 3.554450 2.736805 2.761046 4.998719 3.998515 13 H 3.774575 2.510097 3.090918 5.251555 4.132745 14 H 4.420044 3.718980 3.690212 4.775729 3.549856 11 12 13 14 11 H 0.000000 12 N 5.548001 0.000000 13 H 5.302517 1.020399 0.000000 14 H 5.277678 1.017124 1.657047 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1070529 0.9473321 0.8829702 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.7233359339 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.7190845198 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.928158 0.370742 -0.428582 2 N 2 1.830 1.100 3.808246 -0.052989 0.383509 3 O 3 1.750 1.100 0.151788 -0.583804 -0.044483 4 S 4 2.018 1.100 -1.183678 -0.008724 -0.419976 5 C 5 1.925 1.100 -2.410311 -1.121456 0.299849 6 H 6 1.443 1.100 -2.287025 -2.094326 -0.179609 7 H 7 1.443 1.100 -2.224898 -1.216418 1.373810 8 H 8 1.443 1.100 -3.411233 -0.729952 0.111967 9 H 9 1.443 1.100 2.761314 -0.172101 -1.360223 10 H 10 1.443 1.100 2.301250 1.253281 -0.270751 11 H 11 1.443 1.100 3.842842 0.554849 1.206436 12 N 12 1.830 1.100 -1.612411 1.319256 0.545971 13 H 13 1.443 1.100 -1.415528 1.154237 1.533503 14 H 14 1.443 1.100 -1.097256 2.141704 0.241444 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761643324 A.U. after 7 cycles Convg = 0.7713D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103377 -0.000048090 0.000225760 2 7 0.000387630 0.000219699 -0.000110774 3 8 -0.000172047 -0.000202781 -0.000137278 4 16 -0.000239724 -0.000043153 -0.000069089 5 6 -0.000155842 0.000068238 -0.000015004 6 1 -0.000023822 0.000000773 -0.000007528 7 1 -0.000011752 0.000001463 -0.000001977 8 1 -0.000017509 0.000017081 0.000001813 9 1 -0.000003274 -0.000001872 0.000037575 10 1 -0.000007743 -0.000011887 0.000034278 11 1 0.000043642 0.000024538 -0.000007035 12 7 0.000076054 -0.000016986 0.000042824 13 1 0.000007933 -0.000005894 0.000003070 14 1 0.000013077 -0.000001130 0.000003365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387630 RMS 0.000106069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000296 Magnitude of corrector gradient = 0.0007045372 Magnitude of analytic gradient = 0.0006874054 Magnitude of difference = 0.0001195459 Angle between gradients (degrees)= 9.7525 Pt115 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.927904 0.370585 -0.428651 2 7 0 3.808345 -0.052792 0.383269 3 8 0 0.151848 -0.583692 -0.044449 4 16 0 -1.183654 -0.008736 -0.419966 5 6 0 -2.410117 -1.121601 0.299919 6 1 0 -2.286594 -2.094511 -0.179388 7 1 0 -2.224799 -1.216364 1.373909 8 1 0 -3.411104 -0.730335 0.111894 9 1 0 2.760816 -0.172518 -1.360100 10 1 0 2.300858 1.253041 -0.270822 11 1 0 3.843203 0.555302 1.206029 12 7 0 -1.612523 1.319239 0.545912 13 1 0 -1.415572 1.154315 1.533447 14 1 0 -1.097500 2.141737 0.241302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270291 0.000000 3 O 2.960531 3.719512 0.000000 4 S 4.129028 5.056400 1.501717 0.000000 5 C 5.590340 6.310196 2.640378 1.805800 0.000000 6 H 5.773198 6.452401 2.871721 2.371669 1.091580 7 H 5.684891 6.223673 2.839096 2.400070 1.093974 8 H 6.456565 7.256249 3.569394 2.401065 1.091063 9 H 1.091090 2.037398 2.950714 4.058265 5.513163 10 H 1.093996 2.098941 2.836032 3.708928 5.306407 11 H 1.882570 1.023683 4.060431 5.313312 6.537358 12 N 4.739746 5.594169 2.661330 1.697163 2.579606 13 H 4.830098 5.483551 2.822628 2.285234 2.773176 14 H 4.448561 5.376191 3.011725 2.251495 3.517922 6 7 8 9 10 6 H 0.000000 7 H 1.785411 0.000000 8 H 1.791743 1.798951 0.000000 9 H 5.528515 5.781071 6.369499 0.000000 10 H 5.679717 5.411532 6.058610 1.852109 0.000000 11 H 6.820212 6.323578 7.448151 2.878594 2.246498 12 N 3.554450 2.736739 2.761162 4.998431 3.998248 13 H 3.774566 2.510063 3.091094 5.251221 4.132431 14 H 4.420036 3.718931 3.690299 4.775653 3.549772 11 12 13 14 11 H 0.000000 12 N 5.548360 0.000000 13 H 5.302899 1.020399 0.000000 14 H 5.278069 1.017123 1.657049 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1073154 0.9473725 0.8829984 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.7271997174 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.7229480442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.927904 0.370585 -0.428651 2 N 2 1.830 1.100 3.808345 -0.052792 0.383269 3 O 3 1.750 1.100 0.151848 -0.583692 -0.044449 4 S 4 2.018 1.100 -1.183654 -0.008736 -0.419966 5 C 5 1.925 1.100 -2.410117 -1.121601 0.299919 6 H 6 1.443 1.100 -2.286594 -2.094511 -0.179388 7 H 7 1.443 1.100 -2.224799 -1.216364 1.373909 8 H 8 1.443 1.100 -3.411104 -0.730335 0.111894 9 H 9 1.443 1.100 2.760816 -0.172518 -1.360100 10 H 10 1.443 1.100 2.300858 1.253041 -0.270822 11 H 11 1.443 1.100 3.843203 0.555302 1.206029 12 N 12 1.830 1.100 -1.612523 1.319239 0.545912 13 H 13 1.443 1.100 -1.415572 1.154315 1.533447 14 H 14 1.443 1.100 -1.097500 2.141737 0.241302 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761643306 A.U. after 7 cycles Convg = 0.4740D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110686 -0.000046100 0.000246150 2 7 0.000381003 0.000237548 -0.000116768 3 8 -0.000160869 -0.000202650 -0.000135312 4 16 -0.000246104 -0.000049019 -0.000072125 5 6 -0.000164767 0.000072755 -0.000016939 6 1 -0.000023152 -0.000001111 -0.000008467 7 1 -0.000009128 0.000000638 0.000000430 8 1 -0.000018998 0.000017452 0.000001789 9 1 -0.000001556 -0.000003732 0.000042731 10 1 0.000002261 -0.000015803 0.000031965 11 1 0.000034032 0.000011824 -0.000025024 12 7 0.000076070 -0.000015688 0.000044358 13 1 0.000007501 -0.000006074 0.000003499 14 1 0.000013021 -0.000000039 0.000003714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381003 RMS 0.000108127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000048 Magnitude of corrector gradient = 0.0006904869 Magnitude of analytic gradient = 0.0007007445 Magnitude of difference = 0.0001288410 Angle between gradients (degrees)= 10.5939 Pt115 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.928370 0.370768 -0.428627 2 7 0 3.808200 -0.052985 0.383492 3 8 0 0.151772 -0.583800 -0.044486 4 16 0 -1.183704 -0.008740 -0.419975 5 6 0 -2.410361 -1.121464 0.299854 6 1 0 -2.287174 -2.094354 -0.179641 7 1 0 -2.224940 -1.216451 1.373817 8 1 0 -3.411286 -0.729875 0.112000 9 1 0 2.761744 -0.172054 -1.360243 10 1 0 2.301428 1.253278 -0.270805 11 1 0 3.842700 0.554870 1.206386 12 7 0 -1.612449 1.319250 0.545966 13 1 0 -1.415571 1.154209 1.533501 14 1 0 -1.097248 2.141693 0.241467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270120 0.000000 3 O 2.961125 3.719462 0.000000 4 S 4.129558 5.056345 1.501726 0.000000 5 C 5.591019 6.310241 2.640488 1.805823 0.000000 6 H 5.774143 6.452743 2.872020 2.371750 1.091607 7 H 5.685479 6.223599 2.839118 2.400089 1.093984 8 H 6.457161 7.256230 3.569483 2.401074 1.091092 9 H 1.091021 2.037120 2.951729 4.059228 5.514342 10 H 1.093979 2.098759 2.836741 3.709593 5.307166 11 H 1.882329 1.023637 4.060074 5.312950 6.537023 12 N 4.740093 5.594002 2.661336 1.697181 2.579597 13 H 4.830482 5.483395 2.822638 2.285231 2.773117 14 H 4.448685 5.375891 3.011666 2.251520 3.517936 6 7 8 9 10 6 H 0.000000 7 H 1.785447 0.000000 8 H 1.791783 1.798987 0.000000 9 H 5.529976 5.782116 6.370633 0.000000 10 H 5.680689 5.412241 6.059252 1.852117 0.000000 11 H 6.820177 6.323121 7.447722 2.878275 2.246194 12 N 3.554498 2.736834 2.760988 4.999118 3.998737 13 H 3.774614 2.510100 3.090844 5.251922 4.132967 14 H 4.420108 3.719010 3.690181 4.776057 3.550028 11 12 13 14 11 H 0.000000 12 N 5.547889 0.000000 13 H 5.302417 1.020404 0.000000 14 H 5.277514 1.017135 1.657048 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1070570 0.9472957 0.8829392 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.7226685476 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.7184173661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.928370 0.370768 -0.428627 2 N 2 1.830 1.100 3.808200 -0.052985 0.383492 3 O 3 1.750 1.100 0.151772 -0.583800 -0.044486 4 S 4 2.018 1.100 -1.183704 -0.008740 -0.419975 5 C 5 1.925 1.100 -2.410361 -1.121464 0.299854 6 H 6 1.443 1.100 -2.287174 -2.094354 -0.179641 7 H 7 1.443 1.100 -2.224940 -1.216451 1.373817 8 H 8 1.443 1.100 -3.411286 -0.729875 0.112000 9 H 9 1.443 1.100 2.761744 -0.172054 -1.360243 10 H 10 1.443 1.100 2.301428 1.253278 -0.270805 11 H 11 1.443 1.100 3.842700 0.554870 1.206386 12 N 12 1.830 1.100 -1.612449 1.319250 0.545966 13 H 13 1.443 1.100 -1.415571 1.154209 1.533501 14 H 14 1.443 1.100 -1.097248 2.141693 0.241467 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761643287 A.U. after 7 cycles Convg = 0.8548D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030378 0.000018604 0.000125253 2 7 0.000540467 0.000161143 0.000025625 3 8 -0.000174058 -0.000202417 -0.000136707 4 16 -0.000240415 -0.000045560 -0.000070077 5 6 -0.000171653 0.000066631 -0.000022136 6 1 -0.000022029 0.000016104 -0.000000680 7 1 -0.000011382 0.000000596 -0.000005687 8 1 -0.000000591 0.000009604 0.000005207 9 1 -0.000025520 -0.000014708 -0.000009924 10 1 -0.000013207 -0.000005441 0.000022685 11 1 0.000051142 0.000022318 0.000016437 12 7 0.000082790 -0.000013157 0.000045071 13 1 0.000006643 -0.000004720 0.000000247 14 1 0.000008191 -0.000008998 0.000004685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540467 RMS 0.000113412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000529 Magnitude of corrector gradient = 0.0006922246 Magnitude of analytic gradient = 0.0007349929 Magnitude of difference = 0.0001848539 Angle between gradients (degrees)= 14.4843 Pt115 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.927991 0.370627 -0.428617 2 7 0 3.808308 -0.052888 0.383371 3 8 0 0.151816 -0.583738 -0.044454 4 16 0 -1.183666 -0.008722 -0.419967 5 6 0 -2.410192 -1.121543 0.299884 6 1 0 -2.286721 -2.094437 -0.179468 7 1 0 -2.224843 -1.216372 1.373865 8 1 0 -3.411158 -0.730214 0.111896 9 1 0 2.760999 -0.172360 -1.360160 10 1 0 2.301000 1.253118 -0.270790 11 1 0 3.843032 0.555086 1.206217 12 7 0 -1.612481 1.319253 0.545938 13 1 0 -1.415556 1.154298 1.533472 14 1 0 -1.097422 2.141737 0.241354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270294 0.000000 3 O 2.960666 3.719512 0.000000 4 S 4.129129 5.056393 1.501721 0.000000 5 C 5.590482 6.310209 2.640395 1.805802 0.000000 6 H 5.773373 6.452448 2.871742 2.371661 1.091579 7 H 5.684999 6.223639 2.839077 2.400063 1.093975 8 H 6.456688 7.256249 3.569409 2.401072 1.091059 9 H 1.091098 2.037408 2.950957 4.058463 5.513429 10 H 1.093991 2.098942 2.836241 3.709096 5.306601 11 H 1.882553 1.023677 4.060317 5.313195 6.537226 12 N 4.739783 5.594118 2.661331 1.697166 2.579606 13 H 4.830149 5.483502 2.822637 2.285238 2.773174 14 H 4.448556 5.376127 3.011727 2.251501 3.517924 6 7 8 9 10 6 H 0.000000 7 H 1.785404 0.000000 8 H 1.791746 1.798960 0.000000 9 H 5.528823 5.781303 6.369746 0.000000 10 H 5.679934 5.411703 6.058779 1.852111 0.000000 11 H 6.820114 6.323391 7.448006 2.878587 2.246477 12 N 3.554446 2.736758 2.761149 4.998545 3.998345 13 H 3.774569 2.510079 3.091066 5.251356 4.132544 14 H 4.420033 3.718946 3.690289 4.775699 3.549819 11 12 13 14 11 H 0.000000 12 N 5.548202 0.000000 13 H 5.302726 1.020399 0.000000 14 H 5.277927 1.017123 1.657050 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1071827 0.9473588 0.8829887 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.7256582020 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.7214066263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.927991 0.370627 -0.428617 2 N 2 1.830 1.100 3.808308 -0.052888 0.383371 3 O 3 1.750 1.100 0.151816 -0.583738 -0.044454 4 S 4 2.018 1.100 -1.183666 -0.008722 -0.419967 5 C 5 1.925 1.100 -2.410192 -1.121543 0.299884 6 H 6 1.443 1.100 -2.286721 -2.094437 -0.179468 7 H 7 1.443 1.100 -2.224843 -1.216372 1.373865 8 H 8 1.443 1.100 -3.411158 -0.730214 0.111896 9 H 9 1.443 1.100 2.760999 -0.172360 -1.360160 10 H 10 1.443 1.100 2.301000 1.253118 -0.270790 11 H 11 1.443 1.100 3.843032 0.555086 1.206217 12 N 12 1.830 1.100 -1.612481 1.319253 0.545938 13 H 13 1.443 1.100 -1.415556 1.154298 1.533472 14 H 14 1.443 1.100 -1.097422 2.141737 0.241354 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761643300 A.U. after 7 cycles Convg = 0.5465D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117042 -0.000051211 0.000240736 2 7 0.000370955 0.000234587 -0.000120812 3 8 -0.000164920 -0.000202121 -0.000136283 4 16 -0.000243158 -0.000046481 -0.000070957 5 6 -0.000158101 0.000070227 -0.000014974 6 1 -0.000024387 -0.000001486 -0.000008836 7 1 -0.000010924 0.000001276 -0.000000275 8 1 -0.000020352 0.000018319 0.000001525 9 1 0.000000472 -0.000000966 0.000046398 10 1 -0.000002059 -0.000015568 0.000034642 11 1 0.000038932 0.000016408 -0.000021619 12 7 0.000075220 -0.000016360 0.000043287 13 1 0.000007859 -0.000006231 0.000003531 14 1 0.000013422 -0.000000394 0.000003636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370955 RMS 0.000106917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000355 Magnitude of corrector gradient = 0.0006995985 Magnitude of analytic gradient = 0.0006929027 Magnitude of difference = 0.0001455419 Angle between gradients (degrees)= 11.9862 Pt115 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 115 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13358 NET REACTION COORDINATE UP TO THIS POINT = 15.38895 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.930292 0.370285 -0.422756 2 7 0 3.819840 -0.047595 0.381981 3 8 0 0.147855 -0.588537 -0.047643 4 16 0 -1.186521 -0.009319 -0.420776 5 6 0 -2.415557 -1.119289 0.299328 6 1 0 -2.295997 -2.091973 -0.181567 7 1 0 -2.229006 -1.216166 1.372924 8 1 0 -3.415554 -0.724385 0.113305 9 1 0 2.758403 -0.174371 -1.352345 10 1 0 2.299423 1.249168 -0.260081 11 1 0 3.858232 0.561222 1.204035 12 7 0 -1.610334 1.318846 0.547125 13 1 0 -1.412876 1.152143 1.534255 14 1 0 -1.093045 2.140121 0.242970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270244 0.000000 3 O 2.966818 3.736398 0.000000 4 S 4.134277 5.070456 1.501759 0.000000 5 C 5.596279 6.327364 2.640675 1.805856 0.000000 6 H 5.782299 6.473062 2.872397 2.371836 1.091635 7 H 5.688554 6.239876 2.839259 2.400128 1.093982 8 H 6.461844 7.271943 3.569627 2.401073 1.091122 9 H 1.091023 2.037304 2.947668 4.056783 5.512781 10 H 1.094026 2.098929 2.837522 3.709638 5.305993 11 H 1.882545 1.023672 4.081120 5.330577 6.557670 12 N 4.738958 5.601894 2.661407 1.697195 2.579591 13 H 4.827453 5.490758 2.822809 2.285252 2.773052 14 H 4.445532 5.379764 3.011622 2.251530 3.517950 6 7 8 9 10 6 H 0.000000 7 H 1.785489 0.000000 8 H 1.791830 1.798996 0.000000 9 H 5.531264 5.778121 6.369332 0.000000 10 H 5.682188 5.408441 6.057663 1.852071 0.000000 11 H 6.843527 6.343665 7.466621 2.878506 2.246506 12 N 3.554548 2.736966 2.760763 4.992349 3.992823 13 H 3.774683 2.510176 3.090497 5.243250 4.124345 14 H 4.420175 3.719122 3.690021 4.768182 3.543402 11 12 13 14 11 H 0.000000 12 N 5.559743 0.000000 13 H 5.314397 1.020395 0.000000 14 H 5.285046 1.017149 1.657048 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1163987 0.9439986 0.8799330 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.5847348658 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.5804868963 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.930292 0.370285 -0.422756 2 N 2 1.830 1.100 3.819840 -0.047595 0.381981 3 O 3 1.750 1.100 0.147855 -0.588537 -0.047643 4 S 4 2.018 1.100 -1.186521 -0.009319 -0.420776 5 C 5 1.925 1.100 -2.415557 -1.119289 0.299328 6 H 6 1.443 1.100 -2.295997 -2.091973 -0.181567 7 H 7 1.443 1.100 -2.229006 -1.216166 1.372924 8 H 8 1.443 1.100 -3.415554 -0.724385 0.113305 9 H 9 1.443 1.100 2.758403 -0.174371 -1.352345 10 H 10 1.443 1.100 2.299423 1.249168 -0.260081 11 H 11 1.443 1.100 3.858232 0.561222 1.204035 12 N 12 1.830 1.100 -1.610334 1.318846 0.547125 13 H 13 1.443 1.100 -1.412876 1.152143 1.534255 14 H 14 1.443 1.100 -1.093045 2.140121 0.242970 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761668359 A.U. after 11 cycles Convg = 0.3535D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034182 -0.000014838 0.000223338 2 7 0.000413376 0.000213124 -0.000069346 3 8 -0.000174019 -0.000192741 -0.000137080 4 16 -0.000227424 -0.000044234 -0.000068787 5 6 -0.000173281 0.000063526 -0.000032390 6 1 -0.000020685 0.000032629 0.000008240 7 1 -0.000008354 -0.000001855 -0.000003224 8 1 0.000018886 0.000002498 0.000006221 9 1 -0.000016562 -0.000015334 0.000010532 10 1 0.000012167 -0.000021336 0.000024081 11 1 0.000034925 0.000013689 -0.000007064 12 7 0.000096763 -0.000012272 0.000034220 13 1 0.000007194 -0.000005706 0.000005260 14 1 0.000002831 -0.000017149 0.000005998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413376 RMS 0.000105623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.929897 0.370099 -0.422579 2 7 0 3.819830 -0.047545 0.381943 3 8 0 0.147890 -0.588484 -0.047675 4 16 0 -1.186475 -0.009270 -0.420801 5 6 0 -2.415389 -1.119315 0.299298 6 1 0 -2.295583 -2.091961 -0.181487 7 1 0 -2.228895 -1.216106 1.372908 8 1 0 -3.415391 -0.724640 0.113160 9 1 0 2.757478 -0.174872 -1.351961 10 1 0 2.299272 1.249117 -0.259967 11 1 0 3.858599 0.561514 1.203824 12 7 0 -1.610285 1.318832 0.547129 13 1 0 -1.412792 1.152151 1.534257 14 1 0 -1.093128 2.140143 0.242931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270300 0.000000 3 O 2.966310 3.736353 0.000000 4 S 4.133817 5.070400 1.501747 0.000000 5 C 5.595671 6.327201 2.640563 1.805816 0.000000 6 H 5.781479 6.472663 2.872091 2.371707 1.091580 7 H 5.687966 6.239762 2.839203 2.400101 1.093978 8 H 6.461280 7.271803 3.569507 2.401027 1.091063 9 H 1.091088 2.037456 2.946555 4.055768 5.511550 10 H 1.093985 2.098923 2.837303 3.709426 5.305683 11 H 1.882635 1.023692 4.081434 5.330851 6.557917 12 N 4.738532 5.601824 2.661358 1.697161 2.579568 13 H 4.826982 5.490668 2.822773 2.285250 2.773064 14 H 4.445299 5.379820 3.011641 2.251495 3.517900 6 7 8 9 10 6 H 0.000000 7 H 1.785417 0.000000 8 H 1.791746 1.798965 0.000000 9 H 5.529798 5.776937 6.368134 0.000000 10 H 5.681694 5.408133 6.057418 1.852066 0.000000 11 H 6.843535 6.343982 7.466905 2.878675 2.246548 12 N 3.554437 2.736877 2.760889 4.991498 3.992606 13 H 3.774567 2.510119 3.090674 5.242365 4.124083 14 H 4.420038 3.719035 3.690085 4.767614 3.543334 11 12 13 14 11 H 0.000000 12 N 5.559989 0.000000 13 H 5.314658 1.020396 0.000000 14 H 5.285355 1.017124 1.657057 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1167207 0.9440962 0.8800127 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.5929100182 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.5886616999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.929897 0.370099 -0.422579 2 N 2 1.830 1.100 3.819830 -0.047545 0.381943 3 O 3 1.750 1.100 0.147890 -0.588484 -0.047675 4 S 4 2.018 1.100 -1.186475 -0.009270 -0.420801 5 C 5 1.925 1.100 -2.415389 -1.119315 0.299298 6 H 6 1.443 1.100 -2.295583 -2.091961 -0.181487 7 H 7 1.443 1.100 -2.228895 -1.216106 1.372908 8 H 8 1.443 1.100 -3.415391 -0.724640 0.113160 9 H 9 1.443 1.100 2.757478 -0.174872 -1.351961 10 H 10 1.443 1.100 2.299272 1.249117 -0.259967 11 H 11 1.443 1.100 3.858599 0.561514 1.203824 12 N 12 1.830 1.100 -1.610285 1.318832 0.547129 13 H 13 1.443 1.100 -1.412792 1.152151 1.534257 14 H 14 1.443 1.100 -1.093128 2.140143 0.242931 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761668399 A.U. after 8 cycles Convg = 0.4910D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102162 -0.000059877 0.000234246 2 7 0.000354836 0.000225680 -0.000110097 3 8 -0.000157903 -0.000196855 -0.000137677 4 16 -0.000227776 -0.000043188 -0.000070927 5 6 -0.000149548 0.000069872 -0.000013341 6 1 -0.000021518 -0.000001890 -0.000008302 7 1 -0.000008884 0.000001305 -0.000000495 8 1 -0.000017706 0.000017287 0.000001833 9 1 -0.000000822 0.000001907 0.000053943 10 1 -0.000008316 -0.000004306 0.000031063 11 1 0.000033090 0.000013029 -0.000028538 12 7 0.000081097 -0.000017317 0.000043122 13 1 0.000007971 -0.000005391 0.000002265 14 1 0.000013317 -0.000000256 0.000002904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354836 RMS 0.000102701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000075 Magnitude of corrector gradient = 0.0006636565 Magnitude of analytic gradient = 0.0006655784 Magnitude of difference = 0.0001298137 Angle between gradients (degrees)= 11.2077 Pt116 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 116 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13383 NET REACTION COORDINATE UP TO THIS POINT = 15.52278 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.931505 0.369588 -0.416439 2 7 0 3.831190 -0.042095 0.380530 3 8 0 0.144031 -0.593313 -0.051058 4 16 0 -1.189224 -0.009848 -0.421669 5 6 0 -2.420527 -1.117054 0.298801 6 1 0 -2.304587 -2.089440 -0.183535 7 1 0 -2.232687 -1.215903 1.371991 8 1 0 -3.419569 -0.718892 0.114756 9 1 0 2.753504 -0.177455 -1.343562 10 1 0 2.297261 1.245164 -0.249061 11 1 0 3.874118 0.568148 1.201364 12 7 0 -1.607893 1.318410 0.548313 13 1 0 -1.409765 1.150007 1.535009 14 1 0 -1.088597 2.138511 0.244450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270463 0.000000 3 O 2.971647 3.753032 0.000000 4 S 4.138165 5.084204 1.501784 0.000000 5 C 5.600528 6.343988 2.640770 1.805848 0.000000 6 H 5.789449 6.492885 2.872573 2.371802 1.091615 7 H 5.690443 6.255511 2.839274 2.400124 1.093980 8 H 6.465532 7.287126 3.569666 2.401027 1.091097 9 H 1.091099 2.037701 2.941573 4.052540 5.509155 10 H 1.094036 2.099133 2.838239 3.709505 5.304503 11 H 1.882878 1.023722 4.102572 5.348435 6.578532 12 N 4.736786 5.609167 2.661422 1.697179 2.579557 13 H 4.823258 5.497412 2.822951 2.285276 2.772980 14 H 4.441518 5.383109 3.011571 2.251507 3.517911 6 7 8 9 10 6 H 0.000000 7 H 1.785468 0.000000 8 H 1.791806 1.798986 0.000000 9 H 5.530428 5.771888 6.366057 0.000000 10 H 5.683387 5.404173 6.055743 1.852008 0.000000 11 H 6.867104 6.364355 7.485658 2.878949 2.246900 12 N 3.554494 2.737071 2.760569 4.983832 3.986402 13 H 3.774667 2.510240 3.090180 5.232698 4.115094 14 H 4.420110 3.719192 3.689851 4.758909 3.536334 11 12 13 14 11 H 0.000000 12 N 5.571519 0.000000 13 H 5.326284 1.020384 0.000000 14 H 5.292473 1.017137 1.657056 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1261011 0.9409485 0.8771337 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.4614846248 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.4572390021 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.931505 0.369588 -0.416439 2 N 2 1.830 1.100 3.831190 -0.042095 0.380530 3 O 3 1.750 1.100 0.144031 -0.593313 -0.051058 4 S 4 2.018 1.100 -1.189224 -0.009848 -0.421669 5 C 5 1.925 1.100 -2.420527 -1.117054 0.298801 6 H 6 1.443 1.100 -2.304587 -2.089440 -0.183535 7 H 7 1.443 1.100 -2.232687 -1.215903 1.371991 8 H 8 1.443 1.100 -3.419569 -0.718892 0.114756 9 H 9 1.443 1.100 2.753504 -0.177455 -1.343562 10 H 10 1.443 1.100 2.297261 1.245164 -0.249061 11 H 11 1.443 1.100 3.874118 0.568148 1.201364 12 N 12 1.830 1.100 -1.607893 1.318410 0.548313 13 H 13 1.443 1.100 -1.409765 1.150007 1.535009 14 H 14 1.443 1.100 -1.088597 2.138511 0.244450 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761692391 A.U. after 11 cycles Convg = 0.3555D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208364 -0.000107878 0.000352357 2 7 0.000185325 0.000286477 -0.000241294 3 8 -0.000168591 -0.000187370 -0.000136984 4 16 -0.000211450 -0.000039981 -0.000067282 5 6 -0.000150112 0.000063606 -0.000023211 6 1 -0.000020773 0.000018224 0.000002919 7 1 -0.000007480 -0.000001298 0.000000086 8 1 0.000003921 0.000008507 0.000002995 9 1 0.000013885 0.000003044 0.000082307 10 1 0.000018447 -0.000022090 0.000035727 11 1 0.000017011 0.000010269 -0.000049971 12 7 0.000094166 -0.000016173 0.000029644 13 1 0.000009232 -0.000007157 0.000008609 14 1 0.000008055 -0.000008179 0.000004097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352357 RMS 0.000113112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.931589 0.369572 -0.416275 2 7 0 3.830985 -0.042152 0.380589 3 8 0 0.144010 -0.593338 -0.051109 4 16 0 -1.189217 -0.009826 -0.421691 5 6 0 -2.420546 -1.116990 0.298769 6 1 0 -2.304684 -2.089362 -0.183566 7 1 0 -2.232750 -1.215868 1.371966 8 1 0 -3.419548 -0.718769 0.114702 9 1 0 2.753423 -0.177693 -1.343149 10 1 0 2.297705 1.245363 -0.248974 11 1 0 3.874198 0.568346 1.201186 12 7 0 -1.607789 1.318402 0.548346 13 1 0 -1.409624 1.149916 1.535033 14 1 0 -1.088433 2.138475 0.244521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270206 0.000000 3 O 2.971723 3.752860 0.000000 4 S 4.138238 5.084007 1.501770 0.000000 5 C 5.600581 6.343786 2.640753 1.805837 0.000000 6 H 5.789566 6.492749 2.872584 2.371802 1.091594 7 H 5.690503 6.255344 2.839309 2.400148 1.093981 8 H 6.465552 7.286889 3.569618 2.400978 1.091085 9 H 1.091025 2.037347 2.941286 4.052366 5.508914 10 H 1.093987 2.098808 2.838727 3.709980 5.304962 11 H 1.882605 1.023696 4.102688 5.348474 6.578640 12 N 4.736741 5.608878 2.661371 1.697163 2.579534 13 H 4.823139 5.497068 2.822864 2.285246 2.772936 14 H 4.441424 5.382781 3.011497 2.251487 3.517886 6 7 8 9 10 6 H 0.000000 7 H 1.785454 0.000000 8 H 1.791762 1.798975 0.000000 9 H 5.530241 5.771619 6.365820 0.000000 10 H 5.683894 5.404640 6.056159 1.852022 0.000000 11 H 6.867280 6.364542 7.485709 2.878602 2.246475 12 N 3.554464 2.737052 2.760541 4.983595 3.986719 13 H 3.774604 2.510191 3.090165 5.232346 4.115347 14 H 4.420083 3.719168 3.689823 4.758697 3.536540 11 12 13 14 11 H 0.000000 12 N 5.571441 0.000000 13 H 5.326204 1.020396 0.000000 14 H 5.292279 1.017133 1.657056 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1263271 0.9409847 0.8771635 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.4683837713 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.4641383085 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.931589 0.369572 -0.416275 2 N 2 1.830 1.100 3.830985 -0.042152 0.380589 3 O 3 1.750 1.100 0.144010 -0.593338 -0.051109 4 S 4 2.018 1.100 -1.189217 -0.009826 -0.421691 5 C 5 1.925 1.100 -2.420546 -1.116990 0.298769 6 H 6 1.443 1.100 -2.304684 -2.089362 -0.183566 7 H 7 1.443 1.100 -2.232750 -1.215868 1.371966 8 H 8 1.443 1.100 -3.419548 -0.718769 0.114702 9 H 9 1.443 1.100 2.753423 -0.177693 -1.343149 10 H 10 1.443 1.100 2.297705 1.245363 -0.248974 11 H 11 1.443 1.100 3.874198 0.568346 1.201186 12 N 12 1.830 1.100 -1.607789 1.318402 0.548346 13 H 13 1.443 1.100 -1.409624 1.149916 1.535033 14 H 14 1.443 1.100 -1.088433 2.138475 0.244521 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761692470 A.U. after 8 cycles Convg = 0.6244D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004248 -0.000022878 0.000167713 2 7 0.000446616 0.000183547 -0.000012937 3 8 -0.000153381 -0.000193037 -0.000136766 4 16 -0.000215668 -0.000041605 -0.000070578 5 6 -0.000153368 0.000071041 -0.000017068 6 1 -0.000016386 0.000006209 -0.000003699 7 1 -0.000005482 0.000000391 -0.000001502 8 1 -0.000005374 0.000011093 0.000003712 9 1 -0.000017740 -0.000005842 0.000027355 10 1 -0.000013559 0.000007518 0.000017131 11 1 0.000030755 0.000006582 -0.000020175 12 7 0.000092077 -0.000014366 0.000044020 13 1 0.000006609 -0.000003956 -0.000000103 14 1 0.000009150 -0.000004696 0.000002896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446616 RMS 0.000102110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000225 Magnitude of corrector gradient = 0.0006345162 Magnitude of analytic gradient = 0.0006617497 Magnitude of difference = 0.0001011261 Angle between gradients (degrees)= 8.6194 Pt117 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.931223 0.369440 -0.416231 2 7 0 3.831020 -0.042041 0.380495 3 8 0 0.144057 -0.593315 -0.051128 4 16 0 -1.189178 -0.009812 -0.421697 5 6 0 -2.420386 -1.117047 0.298813 6 1 0 -2.304284 -2.089436 -0.183405 7 1 0 -2.232586 -1.215792 1.372020 8 1 0 -3.419438 -0.719046 0.114666 9 1 0 2.752683 -0.178086 -1.342917 10 1 0 2.297422 1.245336 -0.249067 11 1 0 3.874407 0.568645 1.200937 12 7 0 -1.607761 1.318407 0.548323 13 1 0 -1.409552 1.150001 1.535008 14 1 0 -1.088545 2.138524 0.244409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270324 0.000000 3 O 2.971278 3.752852 0.000000 4 S 4.137822 5.083989 1.501770 0.000000 5 C 5.600058 6.343689 2.640667 1.805818 0.000000 6 H 5.788852 6.492439 2.872324 2.371725 1.091583 7 H 5.689967 6.255248 2.839235 2.400106 1.093980 8 H 6.465103 7.286847 3.569564 2.400991 1.091064 9 H 1.091058 2.037515 2.940419 4.051572 5.507955 10 H 1.094002 2.098954 2.838450 3.709661 5.304596 11 H 1.882687 1.023692 4.102844 5.348593 6.578739 12 N 4.736379 5.608861 2.661370 1.697150 2.579545 13 H 4.822752 5.497041 2.822884 2.285263 2.772990 14 H 4.441243 5.382890 3.011577 2.251483 3.517884 6 7 8 9 10 6 H 0.000000 7 H 1.785424 0.000000 8 H 1.791754 1.798976 0.000000 9 H 5.529072 5.770669 6.364925 0.000000 10 H 5.683371 5.404262 6.055872 1.851998 0.000000 11 H 6.867169 6.364656 7.485874 2.878726 2.246620 12 N 3.554429 2.736978 2.760697 4.982946 3.986431 13 H 3.774578 2.510164 3.090364 5.231679 4.115054 14 H 4.420033 3.719109 3.689933 4.758290 3.536394 11 12 13 14 11 H 0.000000 12 N 5.571554 0.000000 13 H 5.326331 1.020390 0.000000 14 H 5.292481 1.017124 1.657066 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1264108 0.9410636 0.8772258 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.4725720023 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.4683261580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.931223 0.369440 -0.416231 2 N 2 1.830 1.100 3.831020 -0.042041 0.380495 3 O 3 1.750 1.100 0.144057 -0.593315 -0.051128 4 S 4 2.018 1.100 -1.189178 -0.009812 -0.421697 5 C 5 1.925 1.100 -2.420386 -1.117047 0.298813 6 H 6 1.443 1.100 -2.304284 -2.089436 -0.183405 7 H 7 1.443 1.100 -2.232586 -1.215792 1.372020 8 H 8 1.443 1.100 -3.419438 -0.719046 0.114666 9 H 9 1.443 1.100 2.752683 -0.178086 -1.342917 10 H 10 1.443 1.100 2.297422 1.245336 -0.249067 11 H 11 1.443 1.100 3.874407 0.568645 1.200937 12 N 12 1.830 1.100 -1.607761 1.318407 0.548323 13 H 13 1.443 1.100 -1.409552 1.150001 1.535008 14 H 14 1.443 1.100 -1.088545 2.138524 0.244409 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761692496 A.U. after 7 cycles Convg = 0.6432D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103639 -0.000062721 0.000237804 2 7 0.000314773 0.000220763 -0.000119212 3 8 -0.000149956 -0.000191291 -0.000137740 4 16 -0.000213170 -0.000041646 -0.000070340 5 6 -0.000140593 0.000068041 -0.000010504 6 1 -0.000020856 -0.000001672 -0.000007746 7 1 -0.000008387 0.000001129 -0.000000176 8 1 -0.000017702 0.000016562 0.000002016 9 1 -0.000002253 -0.000000602 0.000052792 10 1 -0.000006230 -0.000005666 0.000030826 11 1 0.000034487 0.000018333 -0.000023782 12 7 0.000084082 -0.000015989 0.000040222 13 1 0.000008681 -0.000005604 0.000003154 14 1 0.000013483 0.000000362 0.000002687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314773 RMS 0.000098107 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000164 Magnitude of corrector gradient = 0.0006363233 Magnitude of analytic gradient = 0.0006358083 Magnitude of difference = 0.0001526738 Angle between gradients (degrees)= 13.7858 Pt117 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.931140 0.369368 -0.416246 2 7 0 3.831043 -0.041971 0.380351 3 8 0 0.144092 -0.593246 -0.051100 4 16 0 -1.189166 -0.009822 -0.421688 5 6 0 -2.420314 -1.117113 0.298843 6 1 0 -2.304188 -2.089513 -0.183366 7 1 0 -2.232514 -1.215827 1.372055 8 1 0 -3.419393 -0.719147 0.114694 9 1 0 2.752381 -0.178366 -1.342739 10 1 0 2.297394 1.245317 -0.249114 11 1 0 3.874684 0.568934 1.200622 12 7 0 -1.607830 1.318397 0.548294 13 1 0 -1.409611 1.150020 1.534984 14 1 0 -1.088643 2.138533 0.244367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270272 0.000000 3 O 2.971126 3.752820 0.000000 4 S 4.137721 5.083974 1.501765 0.000000 5 C 5.599915 6.343661 2.640659 1.805820 0.000000 6 H 5.788695 6.492400 2.872349 2.371748 1.091592 7 H 5.689832 6.255249 2.839232 2.400112 1.093982 8 H 6.464985 7.286835 3.569561 2.400992 1.091075 9 H 1.091035 2.037438 2.940005 4.051239 5.507524 10 H 1.094008 2.098908 2.838350 3.709617 5.304537 11 H 1.882648 1.023697 4.103022 5.348778 6.578979 12 N 4.736375 5.608935 2.661369 1.697148 2.579547 13 H 4.822741 5.497133 2.822876 2.285256 2.772987 14 H 4.441285 5.382973 3.011569 2.251480 3.517889 6 7 8 9 10 6 H 0.000000 7 H 1.785440 0.000000 8 H 1.791765 1.798980 0.000000 9 H 5.528610 5.770235 6.364539 0.000000 10 H 5.683307 5.404211 6.055835 1.851999 0.000000 11 H 6.867403 6.364954 7.486118 2.878664 2.246569 12 N 3.554447 2.736989 2.760680 4.982745 3.986475 13 H 3.774595 2.510169 3.090345 5.231450 4.115091 14 H 4.420054 3.719120 3.689925 4.758192 3.536468 11 12 13 14 11 H 0.000000 12 N 5.571822 0.000000 13 H 5.326653 1.020392 0.000000 14 H 5.292700 1.017128 1.657066 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1266373 0.9410783 0.8772336 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.4748065496 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.4705606280 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.931140 0.369368 -0.416246 2 N 2 1.830 1.100 3.831043 -0.041971 0.380351 3 O 3 1.750 1.100 0.144092 -0.593246 -0.051100 4 S 4 2.018 1.100 -1.189166 -0.009822 -0.421688 5 C 5 1.925 1.100 -2.420314 -1.117113 0.298843 6 H 6 1.443 1.100 -2.304188 -2.089513 -0.183366 7 H 7 1.443 1.100 -2.232514 -1.215827 1.372055 8 H 8 1.443 1.100 -3.419393 -0.719147 0.114694 9 H 9 1.443 1.100 2.752381 -0.178366 -1.342739 10 H 10 1.443 1.100 2.297394 1.245317 -0.249114 11 H 11 1.443 1.100 3.874684 0.568934 1.200622 12 N 12 1.830 1.100 -1.607830 1.318397 0.548294 13 H 13 1.443 1.100 -1.409611 1.150020 1.534984 14 H 14 1.443 1.100 -1.088643 2.138533 0.244367 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761692509 A.U. after 7 cycles Convg = 0.6639D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053205 -0.000037078 0.000207781 2 7 0.000372209 0.000207351 -0.000069260 3 8 -0.000145455 -0.000192621 -0.000136030 4 16 -0.000218134 -0.000043805 -0.000073230 5 6 -0.000149629 0.000068208 -0.000013890 6 1 -0.000019892 0.000004261 -0.000004867 7 1 -0.000007743 0.000000626 -0.000001398 8 1 -0.000011062 0.000013385 0.000003347 9 1 -0.000009765 -0.000005615 0.000037847 10 1 -0.000003678 -0.000005651 0.000025065 11 1 0.000033508 0.000011454 -0.000023333 12 7 0.000087065 -0.000013296 0.000042089 13 1 0.000008003 -0.000005046 0.000002446 14 1 0.000011368 -0.000002172 0.000003434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372209 RMS 0.000098463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000086 Magnitude of corrector gradient = 0.0006311984 Magnitude of analytic gradient = 0.0006381106 Magnitude of difference = 0.0000522361 Angle between gradients (degrees)= 4.6757 Pt117 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.931320 0.369436 -0.416219 2 7 0 3.830971 -0.042069 0.380462 3 8 0 0.144057 -0.593299 -0.051119 4 16 0 -1.189189 -0.009816 -0.421693 5 6 0 -2.420413 -1.117055 0.298810 6 1 0 -2.304355 -2.089455 -0.183432 7 1 0 -2.232603 -1.215821 1.372018 8 1 0 -3.419470 -0.719011 0.114679 9 1 0 2.752669 -0.178245 -1.342725 10 1 0 2.297711 1.245490 -0.249159 11 1 0 3.874517 0.568790 1.200738 12 7 0 -1.607792 1.318408 0.548322 13 1 0 -1.409592 1.149990 1.535011 14 1 0 -1.088554 2.138529 0.244429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270201 0.000000 3 O 2.971363 3.752793 0.000000 4 S 4.137929 5.083946 1.501773 0.000000 5 C 5.600175 6.343663 2.640695 1.805828 0.000000 6 H 5.789009 6.492457 2.872405 2.371763 1.091599 7 H 5.690073 6.255222 2.839253 2.400116 1.093985 8 H 6.465223 7.286823 3.569596 2.401001 1.091082 9 H 1.091001 2.037316 2.940302 4.051532 5.507883 10 H 1.094001 2.098837 2.838766 3.709991 5.304958 11 H 1.882528 1.023669 4.102917 5.348662 6.578881 12 N 4.736500 5.608853 2.661378 1.697156 2.579552 13 H 4.822870 5.497044 2.822886 2.285261 2.772985 14 H 4.441343 5.382865 3.011571 2.251496 3.517902 6 7 8 9 10 6 H 0.000000 7 H 1.785444 0.000000 8 H 1.791777 1.798992 0.000000 9 H 5.529030 5.770556 6.364884 0.000000 10 H 5.683766 5.404628 6.056221 1.851997 0.000000 11 H 6.867361 6.364831 7.486000 2.878508 2.246428 12 N 3.554461 2.737002 2.760671 4.982936 3.986760 13 H 3.774606 2.510174 3.090326 5.231633 4.115395 14 H 4.420077 3.719135 3.689925 4.758307 3.536656 11 12 13 14 11 H 0.000000 12 N 5.571650 0.000000 13 H 5.326475 1.020393 0.000000 14 H 5.292511 1.017132 1.657068 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1264785 0.9410519 0.8772121 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.4729944593 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.4687487574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.931320 0.369436 -0.416219 2 N 2 1.830 1.100 3.830971 -0.042069 0.380462 3 O 3 1.750 1.100 0.144057 -0.593299 -0.051119 4 S 4 2.018 1.100 -1.189189 -0.009816 -0.421693 5 C 5 1.925 1.100 -2.420413 -1.117055 0.298810 6 H 6 1.443 1.100 -2.304355 -2.089455 -0.183432 7 H 7 1.443 1.100 -2.232603 -1.215821 1.372018 8 H 8 1.443 1.100 -3.419470 -0.719011 0.114679 9 H 9 1.443 1.100 2.752669 -0.178245 -1.342725 10 H 10 1.443 1.100 2.297711 1.245490 -0.249159 11 H 11 1.443 1.100 3.874517 0.568790 1.200738 12 N 12 1.830 1.100 -1.607792 1.318408 0.548322 13 H 13 1.443 1.100 -1.409592 1.149990 1.535011 14 H 14 1.443 1.100 -1.088554 2.138529 0.244429 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -663.761692491 A.U. after 7 cycles Convg = 0.7213D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005121 -0.000010430 0.000155144 2 7 0.000436017 0.000172932 -0.000013020 3 8 -0.000153757 -0.000190084 -0.000137732 4 16 -0.000212016 -0.000042429 -0.000070249 5 6 -0.000148015 0.000065892 -0.000014449 6 1 -0.000020328 0.000008553 -0.000003367 7 1 -0.000009034 0.000000927 -0.000002853 8 1 -0.000006800 0.000012026 0.000004154 9 1 -0.000020679 -0.000011088 0.000013259 10 1 -0.000011534 -0.000002560 0.000023276 11 1 0.000044728 0.000020588 -0.000000155 12 7 0.000088514 -0.000013897 0.000041394 13 1 0.000007858 -0.000004854 0.000001004 14 1 0.000010166 -0.000005578 0.000003594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436017 RMS 0.000099509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000097 Magnitude of corrector gradient = 0.0006331065 Magnitude of analytic gradient = 0.0006448895 Magnitude of difference = 0.0000823074 Angle between gradients (degrees)= 7.3093 Pt117 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.931066 0.369333 -0.416226 2 7 0 3.831037 -0.041987 0.380355 3 8 0 0.144096 -0.593241 -0.051098 4 16 0 -1.189163 -0.009810 -0.421688 5 6 0 -2.420284 -1.117125 0.298840 6 1 0 -2.304037 -2.089534 -0.183305 7 1 0 -2.232517 -1.215776 1.372062 8 1 0 -3.419378 -0.719258 0.114622 9 1 0 2.752119 -0.178529 -1.342619 10 1 0 2.297467 1.245416 -0.249210 11 1 0 3.874792 0.569025 1.200537 12 7 0 -1.607832 1.318405 0.548294 13 1 0 -1.409600 1.150052 1.534984 14 1 0 -1.088696 2.138560 0.244341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270305 0.000000 3 O 2.971039 3.752808 0.000000 4 S 4.137640 5.083967 1.501768 0.000000 5 C 5.599806 6.343626 2.640636 1.805815 0.000000 6 H 5.788487 6.492249 2.872234 2.371713 1.091585 7 H 5.689739 6.255234 2.839229 2.400100 1.093981 8 H 6.464903 7.286826 3.569550 2.401001 1.091065 9 H 1.091045 2.037486 2.939694 4.050961 5.507187 10 H 1.094012 2.098951 2.838470 3.709707 5.304633 11 H 1.882663 1.023693 4.103115 5.348860 6.579069 12 N 4.736310 5.608936 2.661374 1.697146 2.579557 13 H 4.822668 5.497127 2.822888 2.285266 2.773017 14 H 4.441284 5.383034 3.011610 2.251485 3.517894 6 7 8 9 10 6 H 0.000000 7 H 1.785423 0.000000 8 H 1.791760 1.798979 0.000000 9 H 5.528170 5.769919 6.364221 0.000000 10 H 5.683315 5.404326 6.055959 1.851991 0.000000 11 H 6.867378 6.365073 7.486241 2.878693 2.246604 12 N 3.554432 2.736951 2.760769 4.982523 3.986565 13 H 3.774580 2.510155 3.090462 5.231217 4.115190 14 H 4.420036 3.719093 3.689991 4.758067 3.536580 11 12 13 14 11 H 0.000000 12 N 5.571908 0.000000 13 H 5.326749 1.020390 0.000000 14 H 5.292822 1.017125 1.657071 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1265952 0.9410952 0.8772455 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.4752803525 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.4710343877 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.931066 0.369333 -0.416226 2 N 2 1.830 1.100 3.831037 -0.041987 0.380355 3 O 3 1.750 1.100 0.144096 -0.593241 -0.051098 4 S 4 2.018 1.100 -1.189163 -0.009810 -0.421688 5 C 5 1.925 1.100 -2.420284 -1.117125 0.298840 6 H 6 1.443 1.100 -2.304037 -2.089534 -0.183305 7 H 7 1.443 1.100 -2.232517 -1.215776 1.372062 8 H 8 1.443 1.100 -3.419378 -0.719258 0.114622 9 H 9 1.443 1.100 2.752119 -0.178529 -1.342619 10 H 10 1.443 1.100 2.297467 1.245416 -0.249210 11 H 11 1.443 1.100 3.874792 0.569025 1.200537 12 N 12 1.830 1.100 -1.607832 1.318405 0.548294 13 H 13 1.443 1.100 -1.409600 1.150052 1.534984 14 H 14 1.443 1.100 -1.088696 2.138560 0.244341 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761692492 A.U. after 7 cycles Convg = 0.4378D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083476 -0.000049169 0.000223737 2 7 0.000332998 0.000216578 -0.000098344 3 8 -0.000146875 -0.000190447 -0.000137002 4 16 -0.000214963 -0.000043049 -0.000071702 5 6 -0.000141663 0.000067167 -0.000010809 6 1 -0.000021918 -0.000000107 -0.000007355 7 1 -0.000008904 0.000001186 -0.000000200 8 1 -0.000016964 0.000016541 0.000002401 9 1 -0.000004713 -0.000003511 0.000045359 10 1 -0.000002987 -0.000009872 0.000030346 11 1 0.000036683 0.000016312 -0.000023075 12 7 0.000083964 -0.000015148 0.000040377 13 1 0.000008698 -0.000005720 0.000003078 14 1 0.000013168 -0.000000761 0.000003190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332998 RMS 0.000097233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000146 Magnitude of corrector gradient = 0.0006336548 Magnitude of analytic gradient = 0.0006301416 Magnitude of difference = 0.0001124378 Angle between gradients (degrees)= 10.2036 Pt117 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 117 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13367 NET REACTION COORDINATE UP TO THIS POINT = 15.65645 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.932685 0.368780 -0.409941 2 7 0 3.842093 -0.036552 0.379020 3 8 0 0.140231 -0.598145 -0.054585 4 16 0 -1.191892 -0.010390 -0.422577 5 6 0 -2.425461 -1.114771 0.298381 6 1 0 -2.313205 -2.086924 -0.185328 7 1 0 -2.236315 -1.215514 1.371171 8 1 0 -3.423566 -0.713324 0.116307 9 1 0 2.747719 -0.181692 -1.333563 10 1 0 2.296122 1.241904 -0.238544 11 1 0 3.890501 0.576187 1.197665 12 7 0 -1.605254 1.317989 0.549502 13 1 0 -1.406331 1.147855 1.535739 14 1 0 -1.083911 2.136890 0.245880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270345 0.000000 3 O 2.976411 3.769242 0.000000 4 S 4.141989 5.097475 1.501808 0.000000 5 C 5.604674 6.360133 2.640883 1.805860 0.000000 6 H 5.796576 6.512312 2.872787 2.371840 1.091630 7 H 5.692180 6.270675 2.839348 2.400141 1.093985 8 H 6.469144 7.301839 3.569751 2.401017 1.091112 9 H 1.091013 2.037562 2.933975 4.047194 5.504150 10 H 1.094046 2.099014 2.840332 3.710573 5.304295 11 H 1.882771 1.023705 4.124525 5.366561 6.599957 12 N 4.734387 5.615820 2.661430 1.697173 2.579559 13 H 4.818682 5.503342 2.823031 2.285283 2.772933 14 H 4.437270 5.385823 3.011515 2.251512 3.517928 6 7 8 9 10 6 H 0.000000 7 H 1.785485 0.000000 8 H 1.791832 1.799012 0.000000 9 H 5.528228 5.764110 6.361566 0.000000 10 H 5.685932 5.401210 6.055053 1.851927 0.000000 11 H 6.891357 6.385779 7.505182 2.878793 2.246758 12 N 3.554518 2.737155 2.760462 4.974269 3.980897 13 H 3.774690 2.510272 3.089986 5.220797 4.106712 14 H 4.420148 3.719265 3.689783 4.748879 3.529913 11 12 13 14 11 H 0.000000 12 N 5.583343 0.000000 13 H 5.338308 1.020383 0.000000 14 H 5.299667 1.017145 1.657071 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1359687 0.9380234 0.8744266 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.3475533140 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.3433100169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.932685 0.368780 -0.409941 2 N 2 1.830 1.100 3.842093 -0.036552 0.379020 3 O 3 1.750 1.100 0.140231 -0.598145 -0.054585 4 S 4 2.018 1.100 -1.191892 -0.010390 -0.422577 5 C 5 1.925 1.100 -2.425461 -1.114771 0.298381 6 H 6 1.443 1.100 -2.313205 -2.086924 -0.185328 7 H 7 1.443 1.100 -2.236315 -1.215514 1.371171 8 H 8 1.443 1.100 -3.423566 -0.713324 0.116307 9 H 9 1.443 1.100 2.747719 -0.181692 -1.333563 10 H 10 1.443 1.100 2.296122 1.241904 -0.238544 11 H 11 1.443 1.100 3.890501 0.576187 1.197665 12 N 12 1.830 1.100 -1.605254 1.317989 0.549502 13 H 13 1.443 1.100 -1.406331 1.147855 1.535739 14 H 14 1.443 1.100 -1.083911 2.136890 0.245880 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761715611 A.U. after 11 cycles Convg = 0.3638D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089882 -0.000057378 0.000253586 2 7 0.000287972 0.000227373 -0.000123847 3 8 -0.000165954 -0.000179860 -0.000135284 4 16 -0.000196121 -0.000039810 -0.000065290 5 6 -0.000147074 0.000060368 -0.000023205 6 1 -0.000020307 0.000026576 0.000006359 7 1 -0.000007588 -0.000001231 -0.000001532 8 1 0.000013085 0.000004936 0.000005131 9 1 -0.000003518 -0.000008438 0.000043372 10 1 0.000007704 -0.000014529 0.000027800 11 1 0.000028400 0.000015447 -0.000026748 12 7 0.000099925 -0.000012916 0.000028262 13 1 0.000008690 -0.000006293 0.000006456 14 1 0.000004903 -0.000014246 0.000004938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287972 RMS 0.000096551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.932552 0.368656 -0.409835 2 7 0 3.842010 -0.036530 0.379034 3 8 0 0.140228 -0.598124 -0.054598 4 16 0 -1.191868 -0.010356 -0.422593 5 6 0 -2.425379 -1.114756 0.298364 6 1 0 -2.313036 -2.086883 -0.185284 7 1 0 -2.236285 -1.215461 1.371165 8 1 0 -3.423469 -0.713403 0.116220 9 1 0 2.747330 -0.182100 -1.333236 10 1 0 2.296193 1.241913 -0.238550 11 1 0 3.890686 0.576478 1.197466 12 7 0 -1.605198 1.317980 0.549509 13 1 0 -1.406247 1.147828 1.535744 14 1 0 -1.083896 2.136884 0.245878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270277 0.000000 3 O 2.976228 3.769167 0.000000 4 S 4.141818 5.097374 1.501789 0.000000 5 C 5.604416 6.359973 2.640801 1.805831 0.000000 6 H 5.796230 6.512065 2.872627 2.371771 1.091589 7 H 5.691947 6.270556 2.839317 2.400135 1.093983 8 H 6.468893 7.301672 3.569650 2.400965 1.091074 9 H 1.091013 2.037495 2.933423 4.046733 5.503534 10 H 1.094015 2.098899 2.840380 3.710609 5.304282 11 H 1.882718 1.023709 4.124717 5.366686 6.600102 12 N 4.734209 5.615678 2.661374 1.697145 2.579531 13 H 4.818460 5.503170 2.822963 2.285264 2.772910 14 H 4.437166 5.385723 3.011484 2.251478 3.517883 6 7 8 9 10 6 H 0.000000 7 H 1.785441 0.000000 8 H 1.791763 1.798987 0.000000 9 H 5.527503 5.763509 6.360971 0.000000 10 H 5.685834 5.401225 6.055052 1.851938 0.000000 11 H 6.891419 6.386000 7.505314 2.878742 2.246631 12 N 3.554441 2.737100 2.760501 4.973878 3.980914 13 H 3.774594 2.510217 3.090051 5.220340 4.106705 14 H 4.420056 3.719205 3.689790 4.748639 3.529964 11 12 13 14 11 H 0.000000 12 N 5.583405 0.000000 13 H 5.338386 1.020389 0.000000 14 H 5.299703 1.017129 1.657074 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1362160 0.9380800 0.8744741 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.3544552480 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.3502118637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.932552 0.368656 -0.409835 2 N 2 1.830 1.100 3.842010 -0.036530 0.379034 3 O 3 1.750 1.100 0.140228 -0.598124 -0.054598 4 S 4 2.018 1.100 -1.191868 -0.010356 -0.422593 5 C 5 1.925 1.100 -2.425379 -1.114756 0.298364 6 H 6 1.443 1.100 -2.313036 -2.086883 -0.185284 7 H 7 1.443 1.100 -2.236285 -1.215461 1.371165 8 H 8 1.443 1.100 -3.423469 -0.713403 0.116220 9 H 9 1.443 1.100 2.747330 -0.182100 -1.333236 10 H 10 1.443 1.100 2.296193 1.241913 -0.238550 11 H 11 1.443 1.100 3.890686 0.576478 1.197466 12 N 12 1.830 1.100 -1.605198 1.317980 0.549509 13 H 13 1.443 1.100 -1.406247 1.147828 1.535744 14 H 14 1.443 1.100 -1.083896 2.136884 0.245878 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761715644 A.U. after 8 cycles Convg = 0.5002D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040356 -0.000045911 0.000196068 2 7 0.000359713 0.000200412 -0.000059487 3 8 -0.000144278 -0.000186380 -0.000134840 4 16 -0.000202601 -0.000039847 -0.000069288 5 6 -0.000137803 0.000068101 -0.000010579 6 1 -0.000018296 0.000001546 -0.000005797 7 1 -0.000006335 0.000001018 -0.000000440 8 1 -0.000011593 0.000014287 0.000003067 9 1 -0.000009307 -0.000004325 0.000041456 10 1 -0.000009680 0.000001638 0.000022400 11 1 0.000030258 0.000010841 -0.000026627 12 7 0.000090127 -0.000014690 0.000040334 13 1 0.000007861 -0.000004470 0.000001158 14 1 0.000011579 -0.000002220 0.000002575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359713 RMS 0.000094530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000065 Magnitude of corrector gradient = 0.0006062514 Magnitude of analytic gradient = 0.0006126216 Magnitude of difference = 0.0000482283 Angle between gradients (degrees)= 4.4956 Pt118 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.932368 0.368567 -0.409829 2 7 0 3.841995 -0.036438 0.378976 3 8 0 0.140262 -0.598114 -0.054613 4 16 0 -1.191841 -0.010357 -0.422596 5 6 0 -2.425293 -1.114782 0.298404 6 1 0 -2.312894 -2.086922 -0.185213 7 1 0 -2.236165 -1.215441 1.371205 8 1 0 -3.423408 -0.713489 0.116264 9 1 0 2.746993 -0.182382 -1.333077 10 1 0 2.296030 1.241874 -0.238655 11 1 0 3.890759 0.576732 1.197267 12 7 0 -1.605171 1.317985 0.549491 13 1 0 -1.406194 1.147869 1.535725 14 1 0 -1.083915 2.136902 0.245819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270301 0.000000 3 O 2.975988 3.769125 0.000000 4 S 4.141600 5.097323 1.501789 0.000000 5 C 5.604146 6.359891 2.640765 1.805824 0.000000 6 H 5.795917 6.511947 2.872556 2.371757 1.091593 7 H 5.691651 6.270454 2.839270 2.400117 1.093985 8 H 6.468656 7.301609 3.569630 2.400970 1.091075 9 H 1.091007 2.037512 2.932976 4.046354 5.503058 10 H 1.094025 2.098942 2.840205 3.710413 5.304070 11 H 1.882712 1.023697 4.124766 5.366698 6.600128 12 N 4.734020 5.615617 2.661375 1.697140 2.579535 13 H 4.818258 5.503103 2.822970 2.285269 2.772925 14 H 4.437050 5.385696 3.011508 2.251477 3.517885 6 7 8 9 10 6 H 0.000000 7 H 1.785442 0.000000 8 H 1.791772 1.798994 0.000000 9 H 5.526962 5.763003 6.360543 0.000000 10 H 5.685589 5.401003 6.054865 1.851927 0.000000 11 H 6.891416 6.386026 7.505350 2.878732 2.246652 12 N 3.554441 2.737081 2.760536 4.973579 3.980746 13 H 3.774599 2.510209 3.090093 5.220015 4.106547 14 H 4.420053 3.719190 3.689816 4.748457 3.529847 11 12 13 14 11 H 0.000000 12 N 5.583396 0.000000 13 H 5.338395 1.020387 0.000000 14 H 5.299694 1.017128 1.657078 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1362950 0.9381285 0.8745132 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.3574698740 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.3532262751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.932368 0.368567 -0.409829 2 N 2 1.830 1.100 3.841995 -0.036438 0.378976 3 O 3 1.750 1.100 0.140262 -0.598114 -0.054613 4 S 4 2.018 1.100 -1.191841 -0.010357 -0.422596 5 C 5 1.925 1.100 -2.425293 -1.114782 0.298404 6 H 6 1.443 1.100 -2.312894 -2.086922 -0.185213 7 H 7 1.443 1.100 -2.236165 -1.215441 1.371205 8 H 8 1.443 1.100 -3.423408 -0.713489 0.116264 9 H 9 1.443 1.100 2.746993 -0.182382 -1.333077 10 H 10 1.443 1.100 2.296030 1.241874 -0.238655 11 H 11 1.443 1.100 3.890759 0.576732 1.197267 12 N 12 1.830 1.100 -1.605171 1.317985 0.549491 13 H 13 1.443 1.100 -1.406194 1.147869 1.535725 14 H 14 1.443 1.100 -1.083915 2.136902 0.245819 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761715655 A.U. after 6 cycles Convg = 0.9935D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061885 -0.000048386 0.000210940 2 7 0.000330297 0.000205359 -0.000083777 3 8 -0.000142689 -0.000185814 -0.000135213 4 16 -0.000202066 -0.000041066 -0.000069535 5 6 -0.000138586 0.000066047 -0.000010107 6 1 -0.000019738 0.000003704 -0.000004823 7 1 -0.000007672 0.000000816 -0.000001313 8 1 -0.000011301 0.000013720 0.000003422 9 1 -0.000008318 -0.000006335 0.000039576 10 1 -0.000005011 -0.000005071 0.000025919 11 1 0.000034090 0.000017782 -0.000019219 12 7 0.000088762 -0.000013610 0.000038891 13 1 0.000008475 -0.000005089 0.000002309 14 1 0.000011871 -0.000002058 0.000002931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330297 RMS 0.000093610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000027 Magnitude of corrector gradient = 0.0006062267 Magnitude of analytic gradient = 0.0006066633 Magnitude of difference = 0.0000767453 Angle between gradients (degrees)= 7.2555 Pt118 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 118 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13385 NET REACTION COORDINATE UP TO THIS POINT = 15.79030 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933441 0.367690 -0.403461 2 7 0 3.852958 -0.030791 0.377525 3 8 0 0.136466 -0.602972 -0.058148 4 16 0 -1.194489 -0.010910 -0.423499 5 6 0 -2.430234 -1.112463 0.298024 6 1 0 -2.321599 -2.084335 -0.187017 7 1 0 -2.239748 -1.215067 1.370396 8 1 0 -3.427389 -0.707831 0.117955 9 1 0 2.741435 -0.186529 -1.323463 10 1 0 2.294359 1.238229 -0.228213 11 1 0 3.906870 0.584691 1.193834 12 7 0 -1.602488 1.317567 0.550667 13 1 0 -1.402736 1.145738 1.536435 14 1 0 -1.079158 2.135251 0.247219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270526 0.000000 3 O 2.980687 3.785434 0.000000 4 S 4.145304 5.110651 1.501819 0.000000 5 C 5.608203 6.376114 2.640907 1.805846 0.000000 6 H 5.802993 6.531531 2.872826 2.371791 1.091605 7 H 5.693292 6.285648 2.839330 2.400129 1.093981 8 H 6.472154 7.316365 3.569743 2.400981 1.091086 9 H 1.091068 2.037915 2.925801 4.041321 5.498430 10 H 1.094064 2.099181 2.841732 3.710868 5.303249 11 H 1.883083 1.023760 4.146558 5.384642 6.621306 12 N 4.731519 5.622271 2.661407 1.697149 2.579542 13 H 4.813625 5.509047 2.823087 2.285288 2.772884 14 H 4.432674 5.388365 3.011453 2.251482 3.517902 6 7 8 9 10 6 H 0.000000 7 H 1.785458 0.000000 8 H 1.791798 1.798996 0.000000 9 H 5.525169 5.755602 6.356401 0.000000 10 H 5.687547 5.397438 6.053542 1.851861 0.000000 11 H 6.915510 6.407122 7.524591 2.879201 2.247114 12 N 3.554467 2.737205 2.760388 4.964306 3.974715 13 H 3.774648 2.510291 3.089826 5.208465 4.097687 14 H 4.420082 3.719291 3.689717 4.738632 3.522967 11 12 13 14 11 H 0.000000 12 N 5.594979 0.000000 13 H 5.350145 1.020374 0.000000 14 H 5.306673 1.017134 1.657081 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1459146 0.9352149 0.8718234 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.2376171803 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.2333755656 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.933441 0.367690 -0.403461 2 N 2 1.830 1.100 3.852958 -0.030791 0.377525 3 O 3 1.750 1.100 0.136466 -0.602972 -0.058148 4 S 4 2.018 1.100 -1.194489 -0.010910 -0.423499 5 C 5 1.925 1.100 -2.430234 -1.112463 0.298024 6 H 6 1.443 1.100 -2.321599 -2.084335 -0.187017 7 H 7 1.443 1.100 -2.239748 -1.215067 1.370396 8 H 8 1.443 1.100 -3.427389 -0.707831 0.117955 9 H 9 1.443 1.100 2.741435 -0.186529 -1.323463 10 H 10 1.443 1.100 2.294359 1.238229 -0.228213 11 H 11 1.443 1.100 3.906870 0.584691 1.193834 12 N 12 1.830 1.100 -1.602488 1.317567 0.550667 13 H 13 1.443 1.100 -1.402736 1.145738 1.536435 14 H 14 1.443 1.100 -1.079158 2.135251 0.247219 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761737833 A.U. after 11 cycles Convg = 0.3666D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238479 -0.000133257 0.000354778 2 7 0.000103045 0.000291353 -0.000256903 3 8 -0.000153813 -0.000177898 -0.000131421 4 16 -0.000188132 -0.000039301 -0.000063505 5 6 -0.000131141 0.000064640 -0.000014318 6 1 -0.000019948 0.000009613 -0.000000797 7 1 -0.000005366 -0.000000808 0.000003079 8 1 -0.000003405 0.000011873 0.000002300 9 1 0.000025303 0.000008220 0.000103746 10 1 0.000013899 -0.000014476 0.000034319 11 1 0.000006895 0.000006331 -0.000069348 12 7 0.000094901 -0.000013823 0.000026192 13 1 0.000009762 -0.000006825 0.000008469 14 1 0.000009521 -0.000005640 0.000003408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354778 RMS 0.000111910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933840 0.367781 -0.403384 2 7 0 3.852691 -0.030889 0.377681 3 8 0 0.136405 -0.603054 -0.058178 4 16 0 -1.194507 -0.010914 -0.423511 5 6 0 -2.430392 -1.112331 0.297998 6 1 0 -2.322137 -2.084174 -0.187213 7 1 0 -2.239829 -1.215141 1.370348 8 1 0 -3.427470 -0.707377 0.118093 9 1 0 2.742083 -0.186519 -1.323217 10 1 0 2.295021 1.238491 -0.228248 11 1 0 3.906596 0.584751 1.193794 12 7 0 -1.602369 1.317569 0.550707 13 1 0 -1.402621 1.145607 1.536468 14 1 0 -1.078846 2.135174 0.247353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270153 0.000000 3 O 2.981162 3.785251 0.000000 4 S 4.145728 5.110432 1.501807 0.000000 5 C 5.608712 6.375970 2.640960 1.805853 0.000000 6 H 5.803801 6.531737 2.873116 2.371876 1.091617 7 H 5.693735 6.285431 2.839336 2.400164 1.093992 8 H 6.472570 7.316130 3.569757 2.400941 1.091109 9 H 1.090923 2.037333 2.926326 4.041912 5.499087 10 H 1.094028 2.098765 2.842505 3.711596 5.304038 11 H 1.882633 1.023698 4.146402 5.384398 6.621174 12 N 4.731762 5.621917 2.661367 1.697150 2.579516 13 H 4.813827 5.508651 2.822998 2.285250 2.772798 14 H 4.432695 5.387845 3.011325 2.251473 3.517887 6 7 8 9 10 6 H 0.000000 7 H 1.785494 0.000000 8 H 1.791799 1.799016 0.000000 9 H 5.526113 5.756110 6.357047 0.000000 10 H 5.688579 5.398211 6.054193 1.851885 0.000000 11 H 6.915740 6.406974 7.524310 2.878592 2.246498 12 N 3.554497 2.737296 2.760173 4.964689 3.975257 13 H 3.774662 2.510307 3.089555 5.208736 4.098220 14 H 4.420127 3.719356 3.689558 4.738824 3.523239 11 12 13 14 11 H 0.000000 12 N 5.594576 0.000000 13 H 5.349745 1.020390 0.000000 14 H 5.306052 1.017142 1.657073 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1459920 0.9351940 0.8718090 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.2412535849 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.2370124313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.933840 0.367781 -0.403384 2 N 2 1.830 1.100 3.852691 -0.030889 0.377681 3 O 3 1.750 1.100 0.136405 -0.603054 -0.058178 4 S 4 2.018 1.100 -1.194507 -0.010914 -0.423511 5 C 5 1.925 1.100 -2.430392 -1.112331 0.297998 6 H 6 1.443 1.100 -2.322137 -2.084174 -0.187213 7 H 7 1.443 1.100 -2.239829 -1.215141 1.370348 8 H 8 1.443 1.100 -3.427470 -0.707377 0.118093 9 H 9 1.443 1.100 2.742083 -0.186519 -1.323217 10 H 10 1.443 1.100 2.295021 1.238491 -0.228248 11 H 11 1.443 1.100 3.906596 0.584751 1.193794 12 N 12 1.830 1.100 -1.602369 1.317569 0.550707 13 H 13 1.443 1.100 -1.402621 1.145607 1.536468 14 H 14 1.443 1.100 -1.078846 2.135174 0.247353 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761737884 A.U. after 8 cycles Convg = 0.6977D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087526 0.000002464 0.000109387 2 7 0.000487203 0.000149880 0.000056447 3 8 -0.000144871 -0.000183817 -0.000130974 4 16 -0.000192669 -0.000039867 -0.000067177 5 6 -0.000149504 0.000067229 -0.000015633 6 1 -0.000013659 0.000017645 0.000002756 7 1 -0.000004626 -0.000000189 -0.000004910 8 1 0.000008346 0.000004645 0.000006477 9 1 -0.000031505 -0.000016643 -0.000000177 10 1 -0.000016240 0.000011343 0.000006706 11 1 0.000032276 0.000009253 -0.000005263 12 7 0.000101400 -0.000010079 0.000040954 13 1 0.000005758 -0.000002705 -0.000001611 14 1 0.000005615 -0.000009157 0.000003019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487203 RMS 0.000102434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001221 Magnitude of corrector gradient = 0.0005871101 Magnitude of analytic gradient = 0.0006638473 Magnitude of difference = 0.0002418156 Angle between gradients (degrees)= 21.1659 Pt119 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933358 0.367577 -0.403420 2 7 0 3.852805 -0.030715 0.377544 3 8 0 0.136455 -0.603015 -0.058153 4 16 0 -1.194460 -0.010894 -0.423503 5 6 0 -2.430166 -1.112421 0.298059 6 1 0 -2.321500 -2.084272 -0.186953 7 1 0 -2.239630 -1.215024 1.370425 8 1 0 -3.427309 -0.707839 0.118004 9 1 0 2.741198 -0.187031 -1.323091 10 1 0 2.294530 1.238345 -0.228490 11 1 0 3.906805 0.585105 1.193528 12 7 0 -1.602376 1.317581 0.550662 13 1 0 -1.402603 1.145760 1.536431 14 1 0 -1.079079 2.135255 0.247177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270403 0.000000 3 O 2.980591 3.785316 0.000000 4 S 4.145181 5.110475 1.501807 0.000000 5 C 5.608018 6.375903 2.640819 1.805819 0.000000 6 H 5.802754 6.531294 2.872674 2.371723 1.091576 7 H 5.693062 6.285393 2.839220 2.400101 1.093984 8 H 6.471977 7.316141 3.569655 2.400953 1.091055 9 H 1.091014 2.037711 2.925371 4.041001 5.497953 10 H 1.094047 2.099051 2.841991 3.711022 5.303406 11 H 1.882859 1.023709 4.146549 5.384506 6.621228 12 N 4.731349 5.621999 2.661368 1.697126 2.579527 13 H 4.813434 5.508759 2.823050 2.285281 2.772875 14 H 4.432563 5.388126 3.011457 2.251462 3.517873 6 7 8 9 10 6 H 0.000000 7 H 1.785419 0.000000 8 H 1.791753 1.798993 0.000000 9 H 5.524604 5.755037 6.355979 0.000000 10 H 5.687640 5.397607 6.053688 1.851853 0.000000 11 H 6.915424 6.407060 7.524472 2.878924 2.246840 12 N 3.554409 2.737187 2.760417 4.964015 3.974825 13 H 3.774590 2.510274 3.089854 5.208098 4.097843 14 H 4.420010 3.719266 3.689723 4.738488 3.523059 11 12 13 14 11 H 0.000000 12 N 5.594718 0.000000 13 H 5.349928 1.020378 0.000000 14 H 5.306372 1.017120 1.657090 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1460371 0.9352813 0.8718783 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.2450768274 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.2408351820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.933358 0.367577 -0.403420 2 N 2 1.830 1.100 3.852805 -0.030715 0.377544 3 O 3 1.750 1.100 0.136455 -0.603015 -0.058153 4 S 4 2.018 1.100 -1.194460 -0.010894 -0.423503 5 C 5 1.925 1.100 -2.430166 -1.112421 0.298059 6 H 6 1.443 1.100 -2.321500 -2.084272 -0.186953 7 H 7 1.443 1.100 -2.239630 -1.215024 1.370425 8 H 8 1.443 1.100 -3.427309 -0.707839 0.118004 9 H 9 1.443 1.100 2.741198 -0.187031 -1.323091 10 H 10 1.443 1.100 2.294530 1.238345 -0.228490 11 H 11 1.443 1.100 3.906805 0.585105 1.193528 12 N 12 1.830 1.100 -1.602376 1.317581 0.550662 13 H 13 1.443 1.100 -1.402603 1.145760 1.536431 14 H 14 1.443 1.100 -1.079079 2.135255 0.247177 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761737914 A.U. after 7 cycles Convg = 0.8608D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140938 -0.000091014 0.000257404 2 7 0.000213014 0.000231348 -0.000160694 3 8 -0.000137436 -0.000180912 -0.000132597 4 16 -0.000189885 -0.000038900 -0.000066221 5 6 -0.000119601 0.000067117 -0.000001699 6 1 -0.000020200 -0.000008301 -0.000010055 7 1 -0.000007555 0.000001727 0.000001921 8 1 -0.000023462 0.000019361 0.000001106 9 1 0.000005853 0.000000700 0.000065111 10 1 -0.000002509 -0.000007426 0.000031842 11 1 0.000030061 0.000024284 -0.000027166 12 7 0.000085584 -0.000015806 0.000034943 13 1 0.000009742 -0.000005533 0.000004324 14 1 0.000015456 0.000003354 0.000001783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257404 RMS 0.000093533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000796 Magnitude of corrector gradient = 0.0005916284 Magnitude of analytic gradient = 0.0006061613 Magnitude of difference = 0.0002575745 Angle between gradients (degrees)= 24.7976 Pt119 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933292 0.367516 -0.403427 2 7 0 3.852793 -0.030634 0.377369 3 8 0 0.136506 -0.602925 -0.058140 4 16 0 -1.194446 -0.010916 -0.423500 5 6 0 -2.430088 -1.112504 0.298097 6 1 0 -2.321456 -2.084379 -0.186920 7 1 0 -2.239561 -1.215077 1.370471 8 1 0 -3.427258 -0.707912 0.118049 9 1 0 2.740929 -0.187308 -1.322877 10 1 0 2.294509 1.238320 -0.228479 11 1 0 3.907125 0.585454 1.193150 12 7 0 -1.602458 1.317559 0.550627 13 1 0 -1.402656 1.145751 1.536398 14 1 0 -1.079161 2.135245 0.247142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270294 0.000000 3 O 2.980434 3.785231 0.000000 4 S 4.145098 5.110421 1.501798 0.000000 5 C 5.607890 6.375838 2.640829 1.805827 0.000000 6 H 5.802675 6.531282 2.872781 2.371787 1.091597 7 H 5.692954 6.285375 2.839253 2.400125 1.093986 8 H 6.471868 7.316084 3.569661 2.400943 1.091082 9 H 1.090972 2.037554 2.924947 4.040689 5.497541 10 H 1.094052 2.098939 2.841861 3.710987 5.303345 11 H 1.882792 1.023726 4.146750 5.384723 6.621514 12 N 4.731367 5.622046 2.661363 1.697128 2.579524 13 H 4.813420 5.508808 2.823020 2.285264 2.772854 14 H 4.432593 5.388149 3.011415 2.251457 3.517879 6 7 8 9 10 6 H 0.000000 7 H 1.785457 0.000000 8 H 1.791777 1.798999 0.000000 9 H 5.524221 5.754625 6.355614 0.000000 10 H 5.687634 5.397554 6.053636 1.851867 0.000000 11 H 6.915766 6.407426 7.524746 2.878814 2.246730 12 N 3.554450 2.737204 2.760353 4.963834 3.974876 13 H 3.774620 2.510269 3.089789 5.207859 4.097852 14 H 4.420060 3.719281 3.689684 4.738385 3.523115 11 12 13 14 11 H 0.000000 12 N 5.595026 0.000000 13 H 5.350283 1.020384 0.000000 14 H 5.306584 1.017130 1.657084 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1463417 0.9352994 0.8718891 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.2481969988 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.2439552800 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.933292 0.367516 -0.403427 2 N 2 1.830 1.100 3.852793 -0.030634 0.377369 3 O 3 1.750 1.100 0.136506 -0.602925 -0.058140 4 S 4 2.018 1.100 -1.194446 -0.010916 -0.423500 5 C 5 1.925 1.100 -2.430088 -1.112504 0.298097 6 H 6 1.443 1.100 -2.321456 -2.084379 -0.186920 7 H 7 1.443 1.100 -2.239561 -1.215077 1.370471 8 H 8 1.443 1.100 -3.427258 -0.707912 0.118049 9 H 9 1.443 1.100 2.740929 -0.187308 -1.322877 10 H 10 1.443 1.100 2.294509 1.238320 -0.228479 11 H 11 1.443 1.100 3.907125 0.585454 1.193150 12 N 12 1.830 1.100 -1.602458 1.317559 0.550627 13 H 13 1.443 1.100 -1.402656 1.145751 1.536398 14 H 14 1.443 1.100 -1.079161 2.135245 0.247142 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761737937 A.U. after 7 cycles Convg = 0.8140D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035144 -0.000041773 0.000196383 2 7 0.000339134 0.000206156 -0.000055372 3 8 -0.000130377 -0.000184146 -0.000129758 4 16 -0.000198527 -0.000042434 -0.000070271 5 6 -0.000140514 0.000068069 -0.000009973 6 1 -0.000017258 0.000005196 -0.000003423 7 1 -0.000005230 0.000000423 -0.000000772 8 1 -0.000008115 0.000011545 0.000004071 9 1 -0.000010244 -0.000008148 0.000038121 10 1 -0.000000847 -0.000004301 0.000018259 11 1 0.000025507 0.000006355 -0.000031274 12 7 0.000093106 -0.000010434 0.000039278 13 1 0.000007775 -0.000004285 0.000001800 14 1 0.000010446 -0.000002224 0.000002932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339134 RMS 0.000091969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0005795483 Magnitude of analytic gradient = 0.0005960282 Magnitude of difference = 0.0000584657 Angle between gradients (degrees)= 5.4706 Pt119 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933665 0.367671 -0.403391 2 7 0 3.852683 -0.030812 0.377610 3 8 0 0.136421 -0.603056 -0.058196 4 16 0 -1.194499 -0.010905 -0.423513 5 6 0 -2.430287 -1.112384 0.298034 6 1 0 -2.321814 -2.084242 -0.187082 7 1 0 -2.239695 -1.215093 1.370390 8 1 0 -3.427415 -0.707623 0.118073 9 1 0 2.741698 -0.186903 -1.322998 10 1 0 2.294995 1.238560 -0.228518 11 1 0 3.906627 0.585030 1.193521 12 7 0 -1.602368 1.317581 0.550687 13 1 0 -1.402612 1.145696 1.536455 14 1 0 -1.078978 2.135237 0.247261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270175 0.000000 3 O 2.980947 3.785233 0.000000 4 S 4.145536 5.110406 1.501816 0.000000 5 C 5.608435 6.375880 2.640891 1.805840 0.000000 6 H 5.803338 6.531453 2.872881 2.371807 1.091610 7 H 5.693426 6.285317 2.839256 2.400123 1.093993 8 H 6.472367 7.316097 3.569725 2.400968 1.091092 9 H 1.090908 2.037331 2.925812 4.041497 5.498517 10 H 1.094042 2.098830 2.842534 3.711571 5.304006 11 H 1.882559 1.023661 4.146419 5.384368 6.621146 12 N 4.731616 5.621895 2.661386 1.697144 2.579537 13 H 4.813692 5.508650 2.823060 2.285281 2.772855 14 H 4.432712 5.387953 3.011436 2.251490 3.517904 6 7 8 9 10 6 H 0.000000 7 H 1.785464 0.000000 8 H 1.791801 1.799029 0.000000 9 H 5.525338 5.755501 6.356556 0.000000 10 H 5.688379 5.398179 6.054233 1.851857 0.000000 11 H 6.915530 6.406949 7.524341 2.878507 2.246475 12 N 3.554477 2.737250 2.760327 4.964381 3.975279 13 H 3.774654 2.510301 3.089729 5.208416 4.098299 14 H 4.420102 3.719327 3.689675 4.738735 3.523363 11 12 13 14 11 H 0.000000 12 N 5.594541 0.000000 13 H 5.349763 1.020385 0.000000 14 H 5.306110 1.017136 1.657091 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1459407 0.9352387 0.8718414 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.2438509659 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.2396096858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.933665 0.367671 -0.403391 2 N 2 1.830 1.100 3.852683 -0.030812 0.377610 3 O 3 1.750 1.100 0.136421 -0.603056 -0.058196 4 S 4 2.018 1.100 -1.194499 -0.010905 -0.423513 5 C 5 1.925 1.100 -2.430287 -1.112384 0.298034 6 H 6 1.443 1.100 -2.321814 -2.084242 -0.187082 7 H 7 1.443 1.100 -2.239695 -1.215093 1.370390 8 H 8 1.443 1.100 -3.427415 -0.707623 0.118073 9 H 9 1.443 1.100 2.741698 -0.186903 -1.322998 10 H 10 1.443 1.100 2.294995 1.238560 -0.228518 11 H 11 1.443 1.100 3.906627 0.585030 1.193521 12 N 12 1.830 1.100 -1.602368 1.317581 0.550687 13 H 13 1.443 1.100 -1.402612 1.145696 1.536455 14 H 14 1.443 1.100 -1.078978 2.135237 0.247261 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761737894 A.U. after 7 cycles Convg = 0.8368D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060803 0.000003148 0.000109148 2 7 0.000441598 0.000144215 0.000029378 3 8 -0.000148286 -0.000177976 -0.000133353 4 16 -0.000184571 -0.000039748 -0.000064461 5 6 -0.000135333 0.000062337 -0.000009573 6 1 -0.000018695 0.000013270 -0.000000310 7 1 -0.000008840 0.000001228 -0.000004552 8 1 -0.000000681 0.000009352 0.000005477 9 1 -0.000031815 -0.000020365 -0.000008963 10 1 -0.000014205 -0.000001158 0.000017948 11 1 0.000049957 0.000030695 0.000019372 12 7 0.000094299 -0.000013061 0.000037015 13 1 0.000008151 -0.000004202 -0.000000222 14 1 0.000009222 -0.000007736 0.000003095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441598 RMS 0.000095505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000351 Magnitude of corrector gradient = 0.0005800877 Magnitude of analytic gradient = 0.0006189448 Magnitude of difference = 0.0001778327 Angle between gradients (degrees)= 16.6521 Pt119 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933082 0.367430 -0.403424 2 7 0 3.852842 -0.030611 0.377341 3 8 0 0.136516 -0.602905 -0.058132 4 16 0 -1.194435 -0.010895 -0.423498 5 6 0 -2.429989 -1.112550 0.298105 6 1 0 -2.321064 -2.084439 -0.186762 7 1 0 -2.239530 -1.214972 1.370498 8 1 0 -3.427196 -0.708209 0.117907 9 1 0 2.740486 -0.187514 -1.322821 10 1 0 2.294361 1.238313 -0.228588 11 1 0 3.907234 0.585536 1.193086 12 7 0 -1.602475 1.317567 0.550615 13 1 0 -1.402653 1.145832 1.536388 14 1 0 -1.079316 2.135301 0.247059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270429 0.000000 3 O 2.980194 3.785265 0.000000 4 S 4.144868 5.110454 1.501799 0.000000 5 C 5.607585 6.375800 2.640756 1.805809 0.000000 6 H 5.802125 6.530968 2.872489 2.371692 1.091571 7 H 5.692689 6.285385 2.839227 2.400093 1.093980 8 H 6.471624 7.316105 3.569611 2.400955 1.091048 9 H 1.091030 2.037769 2.924490 4.040245 5.496990 10 H 1.094060 2.099090 2.841730 3.710823 5.303154 11 H 1.882919 1.023736 4.146836 5.384803 6.621546 12 N 4.731197 5.622107 2.661367 1.697116 2.579537 13 H 4.813250 5.508869 2.823051 2.285285 2.772914 14 H 4.432588 5.388351 3.011504 2.251456 3.517877 6 7 8 9 10 6 H 0.000000 7 H 1.785407 0.000000 8 H 1.791748 1.798984 0.000000 9 H 5.523427 5.754146 6.355086 0.000000 10 H 5.687230 5.397393 6.053529 1.851851 0.000000 11 H 6.915522 6.407496 7.524868 2.879009 2.246916 12 N 3.554397 2.737115 2.760545 4.963500 3.974767 13 H 3.774570 2.510235 3.090037 5.207541 4.097756 14 H 4.419993 3.719212 3.689819 4.738235 3.523141 11 12 13 14 11 H 0.000000 12 N 5.595134 0.000000 13 H 5.350391 1.020377 0.000000 14 H 5.306827 1.017119 1.657095 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1462709 0.9353354 0.8719169 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.2492017630 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.2449598616 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.933082 0.367430 -0.403424 2 N 2 1.830 1.100 3.852842 -0.030611 0.377341 3 O 3 1.750 1.100 0.136516 -0.602905 -0.058132 4 S 4 2.018 1.100 -1.194435 -0.010895 -0.423498 5 C 5 1.925 1.100 -2.429989 -1.112550 0.298105 6 H 6 1.443 1.100 -2.321064 -2.084439 -0.186762 7 H 7 1.443 1.100 -2.239530 -1.214972 1.370498 8 H 8 1.443 1.100 -3.427196 -0.708209 0.117907 9 H 9 1.443 1.100 2.740486 -0.187514 -1.322821 10 H 10 1.443 1.100 2.294361 1.238313 -0.228588 11 H 11 1.443 1.100 3.907234 0.585536 1.193086 12 N 12 1.830 1.100 -1.602475 1.317567 0.550615 13 H 13 1.443 1.100 -1.402653 1.145832 1.536388 14 H 14 1.443 1.100 -1.079316 2.135301 0.247059 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761737879 A.U. after 8 cycles Convg = 0.4080D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157796 -0.000094632 0.000271430 2 7 0.000190524 0.000250556 -0.000169571 3 8 -0.000127727 -0.000181474 -0.000130785 4 16 -0.000195694 -0.000041007 -0.000069123 5 6 -0.000120073 0.000068095 -0.000001576 6 1 -0.000021494 -0.000011168 -0.000011858 7 1 -0.000006903 0.000001657 0.000004274 8 1 -0.000027717 0.000021313 0.000000768 9 1 0.000012166 0.000003600 0.000078266 10 1 0.000004791 -0.000013653 0.000032741 11 1 0.000024414 0.000012898 -0.000046956 12 7 0.000083851 -0.000014447 0.000035547 13 1 0.000009904 -0.000006012 0.000004685 14 1 0.000016162 0.000004274 0.000002157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271430 RMS 0.000095994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001033 Magnitude of corrector gradient = 0.0005840364 Magnitude of analytic gradient = 0.0006221118 Magnitude of difference = 0.0002941078 Angle between gradients (degrees)= 27.9985 Pt119 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933492 0.367581 -0.403380 2 7 0 3.852684 -0.030738 0.377465 3 8 0 0.136487 -0.602961 -0.058146 4 16 0 -1.194458 -0.010914 -0.423501 5 6 0 -2.430197 -1.112440 0.298067 6 1 0 -2.321752 -2.084313 -0.187058 7 1 0 -2.239609 -1.215130 1.370428 8 1 0 -3.427344 -0.707671 0.118116 9 1 0 2.741192 -0.187255 -1.322759 10 1 0 2.294907 1.238536 -0.228516 11 1 0 3.907021 0.585390 1.193170 12 7 0 -1.602423 1.317572 0.550654 13 1 0 -1.402645 1.145702 1.536423 14 1 0 -1.079027 2.135231 0.247227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270154 0.000000 3 O 2.980667 3.785145 0.000000 4 S 4.145315 5.110341 1.501805 0.000000 5 C 5.608177 6.375812 2.640894 1.805843 0.000000 6 H 5.803117 6.531426 2.872970 2.371851 1.091624 7 H 5.693184 6.285284 2.839261 2.400137 1.093996 8 H 6.472122 7.316031 3.569723 2.400957 1.091111 9 H 1.090908 2.037320 2.925158 4.040929 5.497846 10 H 1.094043 2.098794 2.842343 3.711444 5.303865 11 H 1.882596 1.023689 4.146673 5.384635 6.621492 12 N 4.731510 5.621933 2.661370 1.697141 2.579529 13 H 4.813564 5.508691 2.823012 2.285258 2.772831 14 H 4.432628 5.387964 3.011383 2.251476 3.517899 6 7 8 9 10 6 H 0.000000 7 H 1.785493 0.000000 8 H 1.791817 1.799031 0.000000 9 H 5.524676 5.754838 6.355925 0.000000 10 H 5.688284 5.398049 6.054092 1.851868 0.000000 11 H 6.915920 6.407367 7.524669 2.878547 2.246486 12 N 3.554500 2.737264 2.760260 4.963987 3.975240 13 H 3.774670 2.510297 3.089659 5.207982 4.098234 14 H 4.420127 3.719335 3.689628 4.738446 3.523326 11 12 13 14 11 H 0.000000 12 N 5.594898 0.000000 13 H 5.350170 1.020388 0.000000 14 H 5.306363 1.017142 1.657083 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1462823 0.9352775 0.8718705 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.2472567317 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.2430152397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.933492 0.367581 -0.403380 2 N 2 1.830 1.100 3.852684 -0.030738 0.377465 3 O 3 1.750 1.100 0.136487 -0.602961 -0.058146 4 S 4 2.018 1.100 -1.194458 -0.010914 -0.423501 5 C 5 1.925 1.100 -2.430197 -1.112440 0.298067 6 H 6 1.443 1.100 -2.321752 -2.084313 -0.187058 7 H 7 1.443 1.100 -2.239609 -1.215130 1.370428 8 H 8 1.443 1.100 -3.427344 -0.707671 0.118116 9 H 9 1.443 1.100 2.741192 -0.187255 -1.322759 10 H 10 1.443 1.100 2.294907 1.238536 -0.228516 11 H 11 1.443 1.100 3.907021 0.585390 1.193170 12 N 12 1.830 1.100 -1.602423 1.317572 0.550654 13 H 13 1.443 1.100 -1.402645 1.145702 1.536423 14 H 14 1.443 1.100 -1.079027 2.135231 0.247227 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761737886 A.U. after 8 cycles Convg = 0.6271D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086606 0.000012278 0.000103322 2 7 0.000477964 0.000148666 0.000058256 3 8 -0.000139940 -0.000182708 -0.000130776 4 16 -0.000193928 -0.000041789 -0.000068837 5 6 -0.000150537 0.000063252 -0.000014909 6 1 -0.000016460 0.000021986 0.000004340 7 1 -0.000007185 0.000000023 -0.000006662 8 1 0.000009618 0.000003775 0.000007326 9 1 -0.000033000 -0.000020074 -0.000007437 10 1 -0.000011685 0.000002043 0.000010355 11 1 0.000039884 0.000014228 0.000001952 12 7 0.000099686 -0.000008040 0.000040172 13 1 0.000006533 -0.000003204 -0.000001025 14 1 0.000005656 -0.000010436 0.000003921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477964 RMS 0.000101156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000930 Magnitude of corrector gradient = 0.0005855052 Magnitude of analytic gradient = 0.0006555643 Magnitude of difference = 0.0002341394 Angle between gradients (degrees)= 20.7749 Pt119 Step number 7 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 119 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13351 NET REACTION COORDINATE UP TO THIS POINT = 15.92381 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 7 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933088 0.365790 -0.396843 2 7 0 3.863659 -0.024681 0.375617 3 8 0 0.132930 -0.607509 -0.061580 4 16 0 -1.196896 -0.011335 -0.424398 5 6 0 -2.434414 -1.110396 0.297750 6 1 0 -2.328535 -2.082066 -0.188136 7 1 0 -2.242864 -1.214318 1.369787 8 1 0 -3.430780 -0.703376 0.119195 9 1 0 2.732731 -0.193684 -1.312004 10 1 0 2.291952 1.234231 -0.218483 11 1 0 3.924055 0.594857 1.188476 12 7 0 -1.599816 1.317196 0.551732 13 1 0 -1.399100 1.143903 1.537035 14 1 0 -1.074917 2.133825 0.248245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270876 0.000000 3 O 2.983387 3.801207 0.000000 4 S 4.147258 5.123419 1.501832 0.000000 5 C 5.609961 6.391445 2.640695 1.805792 0.000000 6 H 5.806913 6.549346 2.872133 2.371573 1.091531 7 H 5.692820 6.300257 2.839265 2.400066 1.093962 8 H 6.473656 7.330432 3.569580 2.400969 1.091005 9 H 1.091180 2.038535 2.914408 4.032749 5.489176 10 H 1.094101 2.099543 2.842183 3.710242 5.301161 11 H 1.883540 1.023824 4.169047 5.403051 6.643147 12 N 4.727810 5.628607 2.661400 1.697105 2.579586 13 H 4.807618 5.514627 2.823142 2.285318 2.773007 14 H 4.427887 5.391188 3.011611 2.251452 3.517905 6 7 8 9 10 6 H 0.000000 7 H 1.785343 0.000000 8 H 1.791698 1.798940 0.000000 9 H 5.517743 5.743713 6.347991 0.000000 10 H 5.687500 5.392824 6.051282 1.851760 0.000000 11 H 6.939443 6.429376 7.544691 2.879834 2.247686 12 N 3.554352 2.737022 2.760839 4.952497 3.968119 13 H 3.774512 2.510202 3.090378 5.194053 4.088259 14 H 4.419924 3.719142 3.690048 4.727563 3.516093 11 12 13 14 11 H 0.000000 12 N 5.607171 0.000000 13 H 5.362734 1.020363 0.000000 14 H 5.314337 1.017107 1.657112 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1565451 0.9327151 0.8694580 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.1460142712 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.1417731263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.933088 0.365790 -0.396843 2 N 2 1.830 1.100 3.863659 -0.024681 0.375617 3 O 3 1.750 1.100 0.132930 -0.607509 -0.061580 4 S 4 2.018 1.100 -1.196896 -0.011335 -0.424398 5 C 5 1.925 1.100 -2.434414 -1.110396 0.297750 6 H 6 1.443 1.100 -2.328535 -2.082066 -0.188136 7 H 7 1.443 1.100 -2.242864 -1.214318 1.369787 8 H 8 1.443 1.100 -3.430780 -0.703376 0.119195 9 H 9 1.443 1.100 2.732731 -0.193684 -1.312004 10 H 10 1.443 1.100 2.291952 1.234231 -0.218483 11 H 11 1.443 1.100 3.924055 0.594857 1.188476 12 N 12 1.830 1.100 -1.599816 1.317196 0.551732 13 H 13 1.443 1.100 -1.399100 1.143903 1.537035 14 H 14 1.443 1.100 -1.074917 2.133825 0.248245 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761758656 A.U. after 11 cycles Convg = 0.4111D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 5.22D-11 2.22D-07 XBig12= 1.15D-01 8.44D-02. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 5.22D-11 2.22D-07 XBig12= 2.66D-02 5.92D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 5.22D-11 2.22D-07 XBig12= 9.24D-04 5.76D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 5.22D-11 2.22D-07 XBig12= 1.27D-05 6.00D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 35 vectors produced by pass 4 Test12= 5.22D-11 2.22D-07 XBig12= 7.80D-08 5.34D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 8 vectors produced by pass 5 Test12= 5.22D-11 2.22D-07 XBig12= 3.52D-10 2.48D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 199 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000549236 -0.000263480 0.000543028 2 7 -0.000268247 0.000405312 -0.000525330 3 8 -0.000136341 -0.000167682 -0.000129379 4 16 -0.000176625 -0.000049374 -0.000056981 5 6 -0.000098436 0.000075165 0.000009106 6 1 -0.000024360 -0.000038453 -0.000025724 7 1 -0.000001949 0.000001600 0.000016470 8 1 -0.000053000 0.000035500 -0.000005339 9 1 0.000080508 0.000039123 0.000209087 10 1 0.000030318 -0.000028842 0.000056762 11 1 -0.000015347 0.000006399 -0.000127299 12 7 0.000077741 -0.000018761 0.000024576 13 1 0.000012715 -0.000008675 0.000010573 14 1 0.000023786 0.000012168 0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549236 RMS 0.000181414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933922 0.366173 -0.396958 2 7 0 3.863339 -0.024664 0.375747 3 8 0 0.132793 -0.607760 -0.061682 4 16 0 -1.196997 -0.011467 -0.424397 5 6 0 -2.434771 -1.110221 0.297877 6 1 0 -2.329663 -2.081877 -0.188367 7 1 0 -2.242866 -1.214527 1.369841 8 1 0 -3.431035 -0.702548 0.119782 9 1 0 2.734217 -0.193267 -1.311970 10 1 0 2.293054 1.234831 -0.218829 11 1 0 3.923414 0.594963 1.188412 12 7 0 -1.599594 1.317193 0.551736 13 1 0 -1.398877 1.143765 1.537032 14 1 0 -1.074323 2.133641 0.248316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270292 0.000000 3 O 2.984507 3.801094 0.000000 4 S 4.148236 5.123222 1.501822 0.000000 5 C 5.611186 6.391454 2.640859 1.805831 0.000000 6 H 5.808768 6.550085 2.872761 2.371759 1.091602 7 H 5.693798 6.299979 2.839221 2.400101 1.093990 8 H 6.474710 7.330275 3.569703 2.400968 1.091080 9 H 1.090918 2.037580 2.915893 4.034263 5.490979 10 H 1.094079 2.098962 2.843689 3.711600 5.302696 11 H 1.882774 1.023705 4.168703 5.402548 6.642833 12 N 4.728343 5.628071 2.661369 1.697132 2.579594 13 H 4.808131 5.514048 2.823072 2.285284 2.772911 14 H 4.427906 5.390271 3.011396 2.251461 3.517942 6 7 8 9 10 6 H 0.000000 7 H 1.785453 0.000000 8 H 1.791794 1.799032 0.000000 9 H 5.520164 5.745123 6.349772 0.000000 10 H 5.689551 5.394238 6.052544 1.851768 0.000000 11 H 6.939882 6.428855 7.544098 2.878786 2.246739 12 N 3.554494 2.737280 2.760456 4.953464 3.969037 13 H 3.774669 2.510340 3.089844 5.194895 4.089217 14 H 4.420086 3.719346 3.689793 4.727999 3.516435 11 12 13 14 11 H 0.000000 12 N 5.606299 0.000000 13 H 5.361856 1.020379 0.000000 14 H 5.313068 1.017133 1.657100 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1563290 0.9326067 0.8693714 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.1447481787 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.1405079666 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.933922 0.366173 -0.396958 2 N 2 1.830 1.100 3.863339 -0.024664 0.375747 3 O 3 1.750 1.100 0.132793 -0.607760 -0.061682 4 S 4 2.018 1.100 -1.196997 -0.011467 -0.424397 5 C 5 1.925 1.100 -2.434771 -1.110221 0.297877 6 H 6 1.443 1.100 -2.329663 -2.081877 -0.188367 7 H 7 1.443 1.100 -2.242866 -1.214527 1.369841 8 H 8 1.443 1.100 -3.431035 -0.702548 0.119782 9 H 9 1.443 1.100 2.734217 -0.193267 -1.311970 10 H 10 1.443 1.100 2.293054 1.234831 -0.218829 11 H 11 1.443 1.100 3.923414 0.594963 1.188412 12 N 12 1.830 1.100 -1.599594 1.317193 0.551736 13 H 13 1.443 1.100 -1.398877 1.143765 1.537032 14 H 14 1.443 1.100 -1.074323 2.133641 0.248316 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761759388 A.U. after 9 cycles Convg = 0.2880D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023931 -0.000035923 0.000170657 2 7 0.000323400 0.000188883 -0.000047215 3 8 -0.000134538 -0.000176312 -0.000126904 4 16 -0.000182507 -0.000041108 -0.000063925 5 6 -0.000125946 0.000067231 -0.000005333 6 1 -0.000020045 0.000007439 -0.000002931 7 1 -0.000008528 0.000000706 -0.000000636 8 1 -0.000008783 0.000013426 0.000005348 9 1 -0.000013158 -0.000013888 0.000023662 10 1 -0.000000706 -0.000006696 0.000020374 11 1 0.000036173 0.000021935 -0.000010553 12 7 0.000093112 -0.000016544 0.000033026 13 1 0.000007759 -0.000004797 0.000001391 14 1 0.000009837 -0.000004352 0.000003037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323400 RMS 0.000086275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000022 Magnitude of corrector gradient = 0.0005611653 Magnitude of analytic gradient = 0.0005591284 Magnitude of difference = 0.0000085334 Angle between gradients (degrees)= 0.8476 Pt120 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.934104 0.366206 -0.397003 2 7 0 3.863253 -0.024696 0.375889 3 8 0 0.132754 -0.607839 -0.061712 4 16 0 -1.197013 -0.011470 -0.424403 5 6 0 -2.434863 -1.110128 0.297887 6 1 0 -2.329888 -2.081790 -0.188387 7 1 0 -2.242933 -1.214484 1.369845 8 1 0 -3.431098 -0.702337 0.119848 9 1 0 2.734555 -0.193265 -1.312012 10 1 0 2.293353 1.234965 -0.219050 11 1 0 3.923226 0.594974 1.188519 12 7 0 -1.599539 1.317187 0.551752 13 1 0 -1.398869 1.143725 1.537052 14 1 0 -1.074242 2.133629 0.248367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270230 0.000000 3 O 2.984753 3.801075 0.000000 4 S 4.148436 5.123176 1.501826 0.000000 5 C 5.611439 6.391441 2.640883 1.805831 0.000000 6 H 5.809116 6.550194 2.872836 2.371779 1.091608 7 H 5.694036 6.299925 2.839236 2.400108 1.093993 8 H 6.474930 7.330233 3.569725 2.400967 1.091089 9 H 1.090903 2.037494 2.916245 4.034616 5.491384 10 H 1.094062 2.098877 2.844094 3.711930 5.303085 11 H 1.882704 1.023697 4.168634 5.402419 6.642732 12 N 4.728469 5.627937 2.661372 1.697125 2.579549 13 H 4.808302 5.513932 2.823100 2.285284 2.772844 14 H 4.427993 5.390128 3.011418 2.251475 3.517912 6 7 8 9 10 6 H 0.000000 7 H 1.785460 0.000000 8 H 1.791804 1.799034 0.000000 9 H 5.520656 5.745488 6.350169 0.000000 10 H 5.690006 5.394653 6.052878 1.851774 0.000000 11 H 6.939911 6.428727 7.543948 2.878700 2.246625 12 N 3.554470 2.737259 2.760367 4.953731 3.969320 13 H 3.774637 2.510289 3.089719 5.195181 4.089588 14 H 4.420086 3.719329 3.689715 4.728229 3.516642 11 12 13 14 11 H 0.000000 12 N 5.606067 0.000000 13 H 5.361651 1.020379 0.000000 14 H 5.312817 1.017132 1.657107 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1562068 0.9325830 0.8693571 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.1436141972 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.1393742046 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.934104 0.366206 -0.397003 2 N 2 1.830 1.100 3.863253 -0.024696 0.375889 3 O 3 1.750 1.100 0.132754 -0.607839 -0.061712 4 S 4 2.018 1.100 -1.197013 -0.011470 -0.424403 5 C 5 1.925 1.100 -2.434863 -1.110128 0.297887 6 H 6 1.443 1.100 -2.329888 -2.081790 -0.188387 7 H 7 1.443 1.100 -2.242933 -1.214484 1.369845 8 H 8 1.443 1.100 -3.431098 -0.702337 0.119848 9 H 9 1.443 1.100 2.734555 -0.193265 -1.312012 10 H 10 1.443 1.100 2.293353 1.234965 -0.219050 11 H 11 1.443 1.100 3.923226 0.594974 1.188519 12 N 12 1.830 1.100 -1.599539 1.317187 0.551752 13 H 13 1.443 1.100 -1.398869 1.143725 1.537052 14 H 14 1.443 1.100 -1.074242 2.133629 0.248367 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761759373 A.U. after 7 cycles Convg = 0.8364D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024043 -0.000018726 0.000124405 2 7 0.000385827 0.000163317 0.000006217 3 8 -0.000138317 -0.000174453 -0.000128090 4 16 -0.000179210 -0.000042318 -0.000062526 5 6 -0.000130930 0.000062548 -0.000006421 6 1 -0.000019795 0.000011097 -0.000001257 7 1 -0.000007967 0.000000913 -0.000002541 8 1 -0.000003332 0.000011060 0.000005401 9 1 -0.000021371 -0.000015900 0.000011822 10 1 -0.000013856 0.000001837 0.000017809 11 1 0.000041081 0.000022748 -0.000002856 12 7 0.000092671 -0.000012776 0.000034364 13 1 0.000008368 -0.000004206 0.000000862 14 1 0.000010874 -0.000005143 0.000002810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385827 RMS 0.000088823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000081 Magnitude of corrector gradient = 0.0005586506 Magnitude of analytic gradient = 0.0005756409 Magnitude of difference = 0.0001019672 Angle between gradients (degrees)= 10.1717 Pt120 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933848 0.366115 -0.397002 2 7 0 3.863342 -0.024647 0.375760 3 8 0 0.132802 -0.607747 -0.061674 4 16 0 -1.196981 -0.011456 -0.424395 5 6 0 -2.434725 -1.110210 0.297893 6 1 0 -2.329546 -2.081875 -0.188286 7 1 0 -2.242862 -1.214458 1.369868 8 1 0 -3.430991 -0.702604 0.119747 9 1 0 2.734039 -0.193456 -1.311950 10 1 0 2.293045 1.234859 -0.219012 11 1 0 3.923486 0.595097 1.188350 12 7 0 -1.599613 1.317175 0.551727 13 1 0 -1.398934 1.143771 1.537032 14 1 0 -1.074416 2.133659 0.248304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270360 0.000000 3 O 2.984411 3.801090 0.000000 4 S 4.148139 5.123211 1.501816 0.000000 5 C 5.611059 6.391413 2.640824 1.805816 0.000000 6 H 5.808574 6.549977 2.872671 2.371726 1.091588 7 H 5.693712 6.299970 2.839223 2.400096 1.093988 8 H 6.474594 7.330243 3.569668 2.400954 1.091066 9 H 1.090951 2.037692 2.915692 4.034079 5.490733 10 H 1.094086 2.099033 2.843695 3.711571 5.302673 11 H 1.882859 1.023721 4.168775 5.402595 6.642879 12 N 4.728305 5.628084 2.661362 1.697111 2.579543 13 H 4.808142 5.514100 2.823100 2.285286 2.772862 14 H 4.427958 5.390360 3.011440 2.251459 3.517895 6 7 8 9 10 6 H 0.000000 7 H 1.785432 0.000000 8 H 1.791774 1.799013 0.000000 9 H 5.519840 5.744922 6.349534 0.000000 10 H 5.689465 5.394269 6.052529 1.851775 0.000000 11 H 6.939864 6.428941 7.544155 2.878907 2.246843 12 N 3.554428 2.737205 2.760445 4.953366 3.969080 13 H 3.774593 2.510260 3.089831 5.194837 4.089339 14 H 4.420033 3.719282 3.689764 4.728021 3.516535 11 12 13 14 11 H 0.000000 12 N 5.606363 0.000000 13 H 5.361975 1.020376 0.000000 14 H 5.313180 1.017125 1.657108 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1563866 0.9326219 0.8693871 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.1458367121 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.1415964345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.933848 0.366115 -0.397002 2 N 2 1.830 1.100 3.863342 -0.024647 0.375760 3 O 3 1.750 1.100 0.132802 -0.607747 -0.061674 4 S 4 2.018 1.100 -1.196981 -0.011456 -0.424395 5 C 5 1.925 1.100 -2.434725 -1.110210 0.297893 6 H 6 1.443 1.100 -2.329546 -2.081875 -0.188286 7 H 7 1.443 1.100 -2.242862 -1.214458 1.369868 8 H 8 1.443 1.100 -3.430991 -0.702604 0.119747 9 H 9 1.443 1.100 2.734039 -0.193456 -1.311950 10 H 10 1.443 1.100 2.293045 1.234859 -0.219012 11 H 11 1.443 1.100 3.923486 0.595097 1.188350 12 N 12 1.830 1.100 -1.599613 1.317175 0.551727 13 H 13 1.443 1.100 -1.398934 1.143771 1.537032 14 H 14 1.443 1.100 -1.074416 2.133659 0.248304 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761759347 A.U. after 7 cycles Convg = 0.5766D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085966 -0.000061353 0.000211150 2 7 0.000252278 0.000215569 -0.000100758 3 8 -0.000127536 -0.000177068 -0.000126335 4 16 -0.000185340 -0.000042285 -0.000065505 5 6 -0.000123067 0.000065731 -0.000001538 6 1 -0.000020683 -0.000001838 -0.000007383 7 1 -0.000007050 0.000001402 0.000000995 8 1 -0.000017439 0.000016995 0.000003250 9 1 -0.000002604 -0.000006757 0.000046867 10 1 0.000002945 -0.000012266 0.000024867 11 1 0.000031299 0.000019162 -0.000025191 12 7 0.000088544 -0.000012143 0.000034232 13 1 0.000009149 -0.000005024 0.000002811 14 1 0.000013538 -0.000000126 0.000002539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252278 RMS 0.000086616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000235 Magnitude of corrector gradient = 0.0005616960 Magnitude of analytic gradient = 0.0005613355 Magnitude of difference = 0.0001381875 Angle between gradients (degrees)= 14.1361 Pt120 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.934176 0.366248 -0.396985 2 7 0 3.863221 -0.024763 0.375904 3 8 0 0.132759 -0.607821 -0.061706 4 16 0 -1.197010 -0.011466 -0.424402 5 6 0 -2.434892 -1.110118 0.297859 6 1 0 -2.330022 -2.081766 -0.188488 7 1 0 -2.242938 -1.214549 1.369810 8 1 0 -3.431112 -0.702230 0.119879 9 1 0 2.734609 -0.193204 -1.311976 10 1 0 2.293498 1.235066 -0.219016 11 1 0 3.923267 0.594920 1.188514 12 7 0 -1.599552 1.317182 0.551765 13 1 0 -1.398899 1.143688 1.537065 14 1 0 -1.074205 2.133615 0.248420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270186 0.000000 3 O 2.984821 3.801026 0.000000 4 S 4.148508 5.123144 1.501823 0.000000 5 C 5.611538 6.391425 2.640914 1.805837 0.000000 6 H 5.809305 6.550271 2.872957 2.371816 1.091619 7 H 5.694119 6.299890 2.839242 2.400119 1.093997 8 H 6.475004 7.330198 3.569743 2.400960 1.091102 9 H 1.090882 2.037419 2.916283 4.034656 5.491452 10 H 1.094069 2.098840 2.844252 3.712098 5.303275 11 H 1.882657 1.023693 4.168643 5.402448 6.642786 12 N 4.728540 5.627933 2.661369 1.697129 2.579543 13 H 4.808378 5.513934 2.823089 2.285278 2.772824 14 H 4.428008 5.390086 3.011380 2.251476 3.517913 6 7 8 9 10 6 H 0.000000 7 H 1.785480 0.000000 8 H 1.791817 1.799043 0.000000 9 H 5.520814 5.745529 6.350231 0.000000 10 H 5.690277 5.394834 6.053026 1.851782 0.000000 11 H 6.940058 6.428774 7.543970 2.878628 2.246570 12 N 3.554491 2.737299 2.760283 4.953761 3.969469 13 H 3.774663 2.510311 3.089615 5.195210 4.089739 14 H 4.420113 3.719362 3.689655 4.728212 3.516719 11 12 13 14 11 H 0.000000 12 N 5.606126 0.000000 13 H 5.361724 1.020382 0.000000 14 H 5.312824 1.017138 1.657102 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1562387 0.9325739 0.8693494 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.1433205352 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.1390806107 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.934176 0.366248 -0.396985 2 N 2 1.830 1.100 3.863221 -0.024763 0.375904 3 O 3 1.750 1.100 0.132759 -0.607821 -0.061706 4 S 4 2.018 1.100 -1.197010 -0.011466 -0.424402 5 C 5 1.925 1.100 -2.434892 -1.110118 0.297859 6 H 6 1.443 1.100 -2.330022 -2.081766 -0.188488 7 H 7 1.443 1.100 -2.242938 -1.214549 1.369810 8 H 8 1.443 1.100 -3.431112 -0.702230 0.119879 9 H 9 1.443 1.100 2.734609 -0.193204 -1.311976 10 H 10 1.443 1.100 2.293498 1.235066 -0.219016 11 H 11 1.443 1.100 3.923267 0.594920 1.188514 12 N 12 1.830 1.100 -1.599552 1.317182 0.551765 13 H 13 1.443 1.100 -1.398899 1.143688 1.537065 14 H 14 1.443 1.100 -1.074205 2.133615 0.248420 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761759325 A.U. after 7 cycles Convg = 0.8234D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068395 0.000001188 0.000099757 2 7 0.000434549 0.000151246 0.000044024 3 8 -0.000137774 -0.000176300 -0.000127165 4 16 -0.000181514 -0.000041647 -0.000063925 5 6 -0.000138028 0.000062014 -0.000008872 6 1 -0.000018265 0.000017787 0.000002166 7 1 -0.000007885 0.000000537 -0.000005273 8 1 0.000004058 0.000007074 0.000006882 9 1 -0.000029253 -0.000019987 -0.000002328 10 1 -0.000011977 0.000000314 0.000012964 11 1 0.000042161 0.000020131 0.000003066 12 7 0.000096934 -0.000009845 0.000035794 13 1 0.000007444 -0.000003815 -0.000000428 14 1 0.000007945 -0.000008697 0.000003337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434549 RMS 0.000094096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000450 Magnitude of corrector gradient = 0.0005584658 Magnitude of analytic gradient = 0.0006098146 Magnitude of difference = 0.0001901572 Angle between gradients (degrees)= 18.0507 Pt120 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933800 0.366104 -0.397015 2 7 0 3.863330 -0.024657 0.375764 3 8 0 0.132811 -0.607741 -0.061667 4 16 0 -1.196973 -0.011450 -0.424393 5 6 0 -2.434698 -1.110220 0.297895 6 1 0 -2.329452 -2.081883 -0.188249 7 1 0 -2.242856 -1.214434 1.369874 8 1 0 -3.430970 -0.702673 0.119715 9 1 0 2.733913 -0.193516 -1.311932 10 1 0 2.293058 1.234905 -0.219086 11 1 0 3.923520 0.595123 1.188324 12 7 0 -1.599613 1.317180 0.551725 13 1 0 -1.398927 1.143794 1.537030 14 1 0 -1.074449 2.133674 0.248285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270397 0.000000 3 O 2.984355 3.801067 0.000000 4 S 4.148082 5.123192 1.501819 0.000000 5 C 5.610989 6.391374 2.640808 1.805812 0.000000 6 H 5.808447 6.549874 2.872605 2.371702 1.091578 7 H 5.693660 6.299948 2.839222 2.400091 1.093985 8 H 6.474534 7.330217 3.569656 2.400955 1.091055 9 H 1.090965 2.037748 2.915558 4.033948 5.490576 10 H 1.094085 2.099070 2.843729 3.711586 5.302693 11 H 1.882896 1.023720 4.168793 5.402614 6.642890 12 N 4.728265 5.628076 2.661365 1.697110 2.579547 13 H 4.808103 5.514089 2.823107 2.285291 2.772879 14 H 4.427954 5.390390 3.011462 2.251458 3.517895 6 7 8 9 10 6 H 0.000000 7 H 1.785417 0.000000 8 H 1.791760 1.799003 0.000000 9 H 5.519625 5.744788 6.349381 0.000000 10 H 5.689433 5.394310 6.052561 1.851770 0.000000 11 H 6.939812 6.428970 7.544185 2.878958 2.246893 12 N 3.554414 2.737188 2.760490 4.953269 3.969107 13 H 3.774581 2.510259 3.089890 5.194743 4.089377 14 H 4.420013 3.719269 3.689794 4.727971 3.516579 11 12 13 14 11 H 0.000000 12 N 5.606392 0.000000 13 H 5.362004 1.020374 0.000000 14 H 5.313239 1.017122 1.657110 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1563320 0.9326350 0.8693978 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.1460266505 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.1417863393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.933800 0.366104 -0.397015 2 N 2 1.830 1.100 3.863330 -0.024657 0.375764 3 O 3 1.750 1.100 0.132811 -0.607741 -0.061667 4 S 4 2.018 1.100 -1.196973 -0.011450 -0.424393 5 C 5 1.925 1.100 -2.434698 -1.110220 0.297895 6 H 6 1.443 1.100 -2.329452 -2.081883 -0.188249 7 H 7 1.443 1.100 -2.242856 -1.214434 1.369874 8 H 8 1.443 1.100 -3.430970 -0.702673 0.119715 9 H 9 1.443 1.100 2.733913 -0.193516 -1.311932 10 H 10 1.443 1.100 2.293058 1.234905 -0.219086 11 H 11 1.443 1.100 3.923520 0.595123 1.188324 12 N 12 1.830 1.100 -1.599613 1.317180 0.551725 13 H 13 1.443 1.100 -1.398927 1.143794 1.537030 14 H 14 1.443 1.100 -1.074449 2.133674 0.248285 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761759299 A.U. after 7 cycles Convg = 0.8535D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121232 -0.000077228 0.000233352 2 7 0.000212108 0.000226123 -0.000134255 3 8 -0.000128565 -0.000175510 -0.000127170 4 16 -0.000183113 -0.000042478 -0.000064068 5 6 -0.000117433 0.000067288 0.000000799 6 1 -0.000021254 -0.000008042 -0.000010425 7 1 -0.000006753 0.000001679 0.000003119 8 1 -0.000023820 0.000020238 0.000001928 9 1 0.000003114 -0.000003839 0.000056825 10 1 0.000003147 -0.000012977 0.000028602 11 1 0.000030288 0.000022236 -0.000027578 12 7 0.000086098 -0.000014128 0.000033146 13 1 0.000009630 -0.000005521 0.000003644 14 1 0.000015319 0.000002160 0.000002080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233352 RMS 0.000088331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000594 Magnitude of corrector gradient = 0.0005638571 Magnitude of analytic gradient = 0.0005724519 Magnitude of difference = 0.0002115755 Angle between gradients (degrees)= 21.4444 Pt120 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.934192 0.366257 -0.396993 2 7 0 3.863186 -0.024783 0.375909 3 8 0 0.132771 -0.607803 -0.061697 4 16 0 -1.197003 -0.011469 -0.424400 5 6 0 -2.434894 -1.110117 0.297860 6 1 0 -2.330075 -2.081764 -0.188515 7 1 0 -2.242926 -1.214575 1.369807 8 1 0 -3.431109 -0.702186 0.119908 9 1 0 2.734591 -0.193232 -1.311945 10 1 0 2.293566 1.235121 -0.219053 11 1 0 3.923300 0.594954 1.188475 12 7 0 -1.599559 1.317180 0.551762 13 1 0 -1.398911 1.143678 1.537063 14 1 0 -1.074192 2.133608 0.248430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270165 0.000000 3 O 2.984825 3.800975 0.000000 4 S 4.148518 5.123103 1.501821 0.000000 5 C 5.611559 6.391389 2.640929 1.805841 0.000000 6 H 5.809370 6.550284 2.873021 2.371837 1.091625 7 H 5.694134 6.299845 2.839245 2.400124 1.093999 8 H 6.475015 7.330154 3.569753 2.400956 1.091109 9 H 1.090874 2.037389 2.916240 4.034626 5.491423 10 H 1.094070 2.098820 2.844322 3.712173 5.303365 11 H 1.882644 1.023695 4.168653 5.402464 6.642823 12 N 4.728561 5.627910 2.661365 1.697130 2.579539 13 H 4.808403 5.513914 2.823078 2.285272 2.772810 14 H 4.428006 5.390046 3.011357 2.251475 3.517912 6 7 8 9 10 6 H 0.000000 7 H 1.785492 0.000000 8 H 1.791825 1.799047 0.000000 9 H 5.520823 5.745486 6.350204 0.000000 10 H 5.690405 5.394928 6.053096 1.851785 0.000000 11 H 6.940145 6.428812 7.543988 2.878605 2.246549 12 N 3.554502 2.737317 2.760238 4.953746 3.969548 13 H 3.774673 2.510317 3.089559 5.195191 4.089828 14 H 4.420127 3.719376 3.689621 4.728189 3.516761 11 12 13 14 11 H 0.000000 12 N 5.606156 0.000000 13 H 5.361767 1.020383 0.000000 14 H 5.312821 1.017141 1.657100 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1562627 0.9325773 0.8693528 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.1436200255 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.1393801106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.934192 0.366257 -0.396993 2 N 2 1.830 1.100 3.863186 -0.024783 0.375909 3 O 3 1.750 1.100 0.132771 -0.607803 -0.061697 4 S 4 2.018 1.100 -1.197003 -0.011469 -0.424400 5 C 5 1.925 1.100 -2.434894 -1.110117 0.297860 6 H 6 1.443 1.100 -2.330075 -2.081764 -0.188515 7 H 7 1.443 1.100 -2.242926 -1.214575 1.369807 8 H 8 1.443 1.100 -3.431109 -0.702186 0.119908 9 H 9 1.443 1.100 2.734591 -0.193232 -1.311945 10 H 10 1.443 1.100 2.293566 1.235121 -0.219053 11 H 11 1.443 1.100 3.923300 0.594954 1.188475 12 N 12 1.830 1.100 -1.599559 1.317180 0.551762 13 H 13 1.443 1.100 -1.398911 1.143678 1.537063 14 H 14 1.443 1.100 -1.074192 2.133608 0.248430 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761759278 A.U. after 8 cycles Convg = 0.5219D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089094 0.000009453 0.000089453 2 7 0.000458402 0.000146879 0.000062144 3 8 -0.000136717 -0.000177734 -0.000126521 4 16 -0.000183543 -0.000041349 -0.000065063 5 6 -0.000142353 0.000061482 -0.000010726 6 1 -0.000017523 0.000021803 0.000004242 7 1 -0.000007758 0.000000231 -0.000006491 8 1 0.000008467 0.000004724 0.000007671 9 1 -0.000032237 -0.000021694 -0.000007760 10 1 -0.000011431 0.000000866 0.000010337 11 1 0.000041288 0.000017220 0.000003347 12 7 0.000098880 -0.000008328 0.000036594 13 1 0.000007004 -0.000003447 -0.000000857 14 1 0.000006614 -0.000010107 0.000003629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458402 RMS 0.000097341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000726 Magnitude of corrector gradient = 0.0005588436 Magnitude of analytic gradient = 0.0006308394 Magnitude of difference = 0.0002315359 Angle between gradients (degrees)= 21.3586 Pt120 Step number 7 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933801 0.366110 -0.397026 2 7 0 3.863311 -0.024678 0.375779 3 8 0 0.132814 -0.607739 -0.061663 4 16 0 -1.196971 -0.011446 -0.424392 5 6 0 -2.434691 -1.110221 0.297892 6 1 0 -2.329421 -2.081884 -0.188240 7 1 0 -2.242860 -1.214426 1.369873 8 1 0 -3.430965 -0.702695 0.119698 9 1 0 2.733901 -0.193522 -1.311932 10 1 0 2.293099 1.234949 -0.219134 11 1 0 3.923504 0.595110 1.188325 12 7 0 -1.599615 1.317183 0.551727 13 1 0 -1.398930 1.143802 1.537032 14 1 0 -1.074460 2.133681 0.248283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270406 0.000000 3 O 2.984355 3.801042 0.000000 4 S 4.148081 5.123173 1.501821 0.000000 5 C 5.610987 6.391346 2.640805 1.805811 0.000000 6 H 5.808423 6.549820 2.872582 2.371692 1.091574 7 H 5.693667 6.299924 2.839223 2.400089 1.093984 8 H 6.474534 7.330194 3.569654 2.400956 1.091051 9 H 1.090964 2.037754 2.915545 4.033935 5.490557 10 H 1.094087 2.099082 2.843788 3.711633 5.302749 11 H 1.882894 1.023715 4.168770 5.402595 6.642866 12 N 4.728269 5.628064 2.661368 1.697110 2.579550 13 H 4.808112 5.514076 2.823112 2.285294 2.772885 14 H 4.427967 5.390395 3.011472 2.251459 3.517896 6 7 8 9 10 6 H 0.000000 7 H 1.785410 0.000000 8 H 1.791755 1.798999 0.000000 9 H 5.519586 5.744777 6.349362 0.000000 10 H 5.689467 5.394377 6.052618 1.851768 0.000000 11 H 6.939762 6.428952 7.544168 2.878955 2.246899 12 N 3.554409 2.737183 2.760507 4.953263 3.969157 13 H 3.774576 2.510259 3.089912 5.194740 4.089438 14 H 4.420007 3.719266 3.689807 4.727976 3.516626 11 12 13 14 11 H 0.000000 12 N 5.606380 0.000000 13 H 5.361992 1.020374 0.000000 14 H 5.313241 1.017120 1.657110 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1562803 0.9326392 0.8694014 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.1459559056 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.1417156051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.933801 0.366110 -0.397026 2 N 2 1.830 1.100 3.863311 -0.024678 0.375779 3 O 3 1.750 1.100 0.132814 -0.607739 -0.061663 4 S 4 2.018 1.100 -1.196971 -0.011446 -0.424392 5 C 5 1.925 1.100 -2.434691 -1.110221 0.297892 6 H 6 1.443 1.100 -2.329421 -2.081884 -0.188240 7 H 7 1.443 1.100 -2.242860 -1.214426 1.369873 8 H 8 1.443 1.100 -3.430965 -0.702695 0.119698 9 H 9 1.443 1.100 2.733901 -0.193522 -1.311932 10 H 10 1.443 1.100 2.293099 1.234949 -0.219134 11 H 11 1.443 1.100 3.923504 0.595110 1.188325 12 N 12 1.830 1.100 -1.599615 1.317183 0.551727 13 H 13 1.443 1.100 -1.398930 1.143802 1.537032 14 H 14 1.443 1.100 -1.074460 2.133681 0.248283 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761759259 A.U. after 8 cycles Convg = 0.4362D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129856 -0.000080387 0.000239110 2 7 0.000201294 0.000227119 -0.000144339 3 8 -0.000130048 -0.000174385 -0.000127735 4 16 -0.000181368 -0.000042613 -0.000063109 5 6 -0.000114835 0.000067923 0.000001881 6 1 -0.000021463 -0.000010533 -0.000011700 7 1 -0.000006719 0.000001854 0.000003835 8 1 -0.000026309 0.000021572 0.000001432 9 1 0.000003551 -0.000004048 0.000056512 10 1 0.000003483 -0.000014026 0.000029929 11 1 0.000031503 0.000025530 -0.000024208 12 7 0.000085259 -0.000015235 0.000032742 13 1 0.000009802 -0.000005672 0.000003773 14 1 0.000015994 0.000002901 0.000001876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239110 RMS 0.000088780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000724 Magnitude of corrector gradient = 0.0005648364 Magnitude of analytic gradient = 0.0005753627 Magnitude of difference = 0.0002305897 Angle between gradients (degrees)= 23.3119 Pt120 Step number 8 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.934173 0.366251 -0.397006 2 7 0 3.863165 -0.024790 0.375903 3 8 0 0.132784 -0.607784 -0.061688 4 16 0 -1.196995 -0.011469 -0.424397 5 6 0 -2.434877 -1.110126 0.297864 6 1 0 -2.330053 -2.081774 -0.188511 7 1 0 -2.242910 -1.214580 1.369811 8 1 0 -3.431095 -0.702200 0.119909 9 1 0 2.734521 -0.193279 -1.311926 10 1 0 2.293584 1.235150 -0.219096 11 1 0 3.923336 0.594992 1.188437 12 7 0 -1.599570 1.317179 0.551756 13 1 0 -1.398922 1.143682 1.537059 14 1 0 -1.074206 2.133609 0.248424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270169 0.000000 3 O 2.984788 3.800936 0.000000 4 S 4.148490 5.123073 1.501820 0.000000 5 C 5.611526 6.391352 2.640929 1.805840 0.000000 6 H 5.809334 6.550244 2.873029 2.371840 1.091626 7 H 5.694108 6.299811 2.839245 2.400125 1.093999 8 H 6.474984 7.330119 3.569751 2.400954 1.091111 9 H 1.090877 2.037399 2.916153 4.034548 5.491330 10 H 1.094071 2.098823 2.844335 3.712190 5.303387 11 H 1.882656 1.023700 4.168664 5.402482 6.642846 12 N 4.728555 5.627902 2.661362 1.697130 2.579537 13 H 4.808400 5.513907 2.823074 2.285270 2.772807 14 H 4.428006 5.390045 3.011351 2.251472 3.517910 6 7 8 9 10 6 H 0.000000 7 H 1.785494 0.000000 8 H 1.791826 1.799047 0.000000 9 H 5.520723 5.745398 6.350116 0.000000 10 H 5.690426 5.394960 6.053115 1.851786 0.000000 11 H 6.940167 6.428844 7.544011 2.878622 2.246562 12 N 3.554502 2.737317 2.760230 4.953699 3.969583 13 H 3.774673 2.510316 3.089550 5.195145 4.089871 14 H 4.420127 3.719375 3.689615 4.728161 3.516791 11 12 13 14 11 H 0.000000 12 N 5.606193 0.000000 13 H 5.361811 1.020383 0.000000 14 H 5.312852 1.017141 1.657099 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1562723 0.9325862 0.8693604 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.1440736211 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.1398336839 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.934173 0.366251 -0.397006 2 N 2 1.830 1.100 3.863165 -0.024790 0.375903 3 O 3 1.750 1.100 0.132784 -0.607784 -0.061688 4 S 4 2.018 1.100 -1.196995 -0.011469 -0.424397 5 C 5 1.925 1.100 -2.434877 -1.110126 0.297864 6 H 6 1.443 1.100 -2.330053 -2.081774 -0.188511 7 H 7 1.443 1.100 -2.242910 -1.214580 1.369811 8 H 8 1.443 1.100 -3.431095 -0.702200 0.119909 9 H 9 1.443 1.100 2.734521 -0.193279 -1.311926 10 H 10 1.443 1.100 2.293584 1.235150 -0.219096 11 H 11 1.443 1.100 3.923336 0.594992 1.188437 12 N 12 1.830 1.100 -1.599570 1.317179 0.551756 13 H 13 1.443 1.100 -1.398922 1.143682 1.537059 14 H 14 1.443 1.100 -1.074206 2.133609 0.248424 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761759242 A.U. after 8 cycles Convg = 0.5558D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087124 0.000007681 0.000092376 2 7 0.000456318 0.000150086 0.000060457 3 8 -0.000135332 -0.000178456 -0.000126184 4 16 -0.000184788 -0.000041211 -0.000065712 5 6 -0.000143343 0.000061469 -0.000011082 6 1 -0.000017378 0.000022309 0.000004550 7 1 -0.000007637 0.000000128 -0.000006588 8 1 0.000008979 0.000004334 0.000007779 9 1 -0.000031054 -0.000020909 -0.000005256 10 1 -0.000010687 0.000000870 0.000010039 11 1 0.000039579 0.000014980 -0.000000101 12 7 0.000099098 -0.000007807 0.000036811 13 1 0.000006929 -0.000003399 -0.000000777 14 1 0.000006440 -0.000010075 0.000003690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456318 RMS 0.000097255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000716 Magnitude of corrector gradient = 0.0005590851 Magnitude of analytic gradient = 0.0006302825 Magnitude of difference = 0.0002267417 Angle between gradients (degrees)= 20.8937 Pt120 Step number 9 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933835 0.366128 -0.397035 2 7 0 3.863283 -0.024704 0.375801 3 8 0 0.132815 -0.607741 -0.061662 4 16 0 -1.196971 -0.011445 -0.424391 5 6 0 -2.434701 -1.110215 0.297888 6 1 0 -2.329446 -2.081876 -0.188254 7 1 0 -2.242865 -1.214432 1.369867 8 1 0 -3.430971 -0.702674 0.119701 9 1 0 2.733965 -0.193492 -1.311944 10 1 0 2.293161 1.234994 -0.219167 11 1 0 3.923457 0.595078 1.188346 12 7 0 -1.599613 1.317185 0.551729 13 1 0 -1.398933 1.143799 1.537035 14 1 0 -1.074450 2.133681 0.248292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270393 0.000000 3 O 2.984395 3.801013 0.000000 4 S 4.148116 5.123148 1.501823 0.000000 5 C 5.611033 6.391322 2.640813 1.805813 0.000000 6 H 5.808480 6.549809 2.872599 2.371697 1.091575 7 H 5.693711 6.299894 2.839226 2.400091 1.093984 8 H 6.474575 7.330169 3.569661 2.400957 1.091053 9 H 1.090954 2.037727 2.915612 4.033999 5.490633 10 H 1.094087 2.099073 2.843866 3.711704 5.302832 11 H 1.882871 1.023708 4.168724 5.402552 6.642824 12 N 4.728299 5.628041 2.661371 1.697112 2.579551 13 H 4.808147 5.514052 2.823115 2.285295 2.772884 14 H 4.427984 5.390370 3.011471 2.251461 3.517898 6 7 8 9 10 6 H 0.000000 7 H 1.785412 0.000000 8 H 1.791757 1.799001 0.000000 9 H 5.519674 5.744847 6.349435 0.000000 10 H 5.689559 5.394465 6.052692 1.851767 0.000000 11 H 6.939734 6.428904 7.544122 2.878920 2.246876 12 N 3.554413 2.737190 2.760499 4.953314 3.969223 13 H 3.774581 2.510263 3.089900 5.194793 4.089514 14 H 4.420012 3.719272 3.689802 4.728012 3.516670 11 12 13 14 11 H 0.000000 12 N 5.606338 0.000000 13 H 5.361951 1.020374 0.000000 14 H 5.313199 1.017121 1.657110 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1562319 0.9326381 0.8694010 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.1457351971 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.1414949360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.933835 0.366128 -0.397035 2 N 2 1.830 1.100 3.863283 -0.024704 0.375801 3 O 3 1.750 1.100 0.132815 -0.607741 -0.061662 4 S 4 2.018 1.100 -1.196971 -0.011445 -0.424391 5 C 5 1.925 1.100 -2.434701 -1.110215 0.297888 6 H 6 1.443 1.100 -2.329446 -2.081876 -0.188254 7 H 7 1.443 1.100 -2.242865 -1.214432 1.369867 8 H 8 1.443 1.100 -3.430971 -0.702674 0.119701 9 H 9 1.443 1.100 2.733965 -0.193492 -1.311944 10 H 10 1.443 1.100 2.293161 1.234994 -0.219167 11 H 11 1.443 1.100 3.923457 0.595078 1.188346 12 N 12 1.830 1.100 -1.599613 1.317185 0.551729 13 H 13 1.443 1.100 -1.398933 1.143799 1.537035 14 H 14 1.443 1.100 -1.074450 2.133681 0.248292 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761759229 A.U. after 8 cycles Convg = 0.4772D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118495 -0.000074619 0.000231858 2 7 0.000213558 0.000221275 -0.000135666 3 8 -0.000131709 -0.000173793 -0.000128047 4 16 -0.000180190 -0.000042633 -0.000062616 5 6 -0.000115206 0.000067704 0.000001610 6 1 -0.000021352 -0.000009551 -0.000011254 7 1 -0.000006833 0.000001859 0.000003471 8 1 -0.000025191 0.000021138 0.000001607 9 1 0.000000603 -0.000006173 0.000050049 10 1 0.000003137 -0.000014286 0.000029413 11 1 0.000033530 0.000027798 -0.000018556 12 7 0.000085706 -0.000015417 0.000032731 13 1 0.000009738 -0.000005611 0.000003508 14 1 0.000015713 0.000002309 0.000001893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231858 RMS 0.000087707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000591 Magnitude of corrector gradient = 0.0005644235 Magnitude of analytic gradient = 0.0005684082 Magnitude of difference = 0.0002076656 Angle between gradients (degrees)= 21.1221 Pt120 Step number 10 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.934133 0.366238 -0.397021 2 7 0 3.863157 -0.024790 0.375891 3 8 0 0.132796 -0.607766 -0.061678 4 16 0 -1.196987 -0.011467 -0.424395 5 6 0 -2.434848 -1.110142 0.297868 6 1 0 -2.329980 -2.081792 -0.188484 7 1 0 -2.242895 -1.214570 1.369820 8 1 0 -3.431073 -0.702255 0.119890 9 1 0 2.734433 -0.193323 -1.311924 10 1 0 2.293563 1.235158 -0.219136 11 1 0 3.923361 0.595019 1.188408 12 7 0 -1.599582 1.317179 0.551750 13 1 0 -1.398932 1.143695 1.537053 14 1 0 -1.074241 2.133617 0.248407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270190 0.000000 3 O 2.984732 3.800910 0.000000 4 S 4.148440 5.123055 1.501819 0.000000 5 C 5.611463 6.391317 2.640919 1.805838 0.000000 6 H 5.809236 6.550170 2.872995 2.371829 1.091622 7 H 5.694058 6.299789 2.839244 2.400123 1.093998 8 H 6.474930 7.330095 3.569742 2.400953 1.091106 9 H 1.090887 2.037435 2.916058 4.034457 5.491216 10 H 1.094073 2.098845 2.844305 3.712161 5.303356 11 H 1.882684 1.023705 4.168668 5.402492 6.642850 12 N 4.728533 5.627906 2.661360 1.697128 2.579537 13 H 4.808381 5.513912 2.823074 2.285271 2.772811 14 H 4.428009 5.390071 3.011358 2.251470 3.517907 6 7 8 9 10 6 H 0.000000 7 H 1.785488 0.000000 8 H 1.791821 1.799043 0.000000 9 H 5.520573 5.745302 6.350006 0.000000 10 H 5.690365 5.394942 6.053095 1.851786 0.000000 11 H 6.940132 6.428860 7.544028 2.878661 2.246597 12 N 3.554494 2.737305 2.760249 4.953643 3.969580 13 H 3.774665 2.510310 3.089577 5.195093 4.089875 14 H 4.420117 3.719365 3.689627 4.728137 3.516806 11 12 13 14 11 H 0.000000 12 N 5.606224 0.000000 13 H 5.361847 1.020382 0.000000 14 H 5.312900 1.017139 1.657100 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1562682 0.9325973 0.8693697 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.1445462836 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.1403063061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.934133 0.366238 -0.397021 2 N 2 1.830 1.100 3.863157 -0.024790 0.375891 3 O 3 1.750 1.100 0.132796 -0.607766 -0.061678 4 S 4 2.018 1.100 -1.196987 -0.011467 -0.424395 5 C 5 1.925 1.100 -2.434848 -1.110142 0.297868 6 H 6 1.443 1.100 -2.329980 -2.081792 -0.188484 7 H 7 1.443 1.100 -2.242895 -1.214570 1.369820 8 H 8 1.443 1.100 -3.431073 -0.702255 0.119890 9 H 9 1.443 1.100 2.734433 -0.193323 -1.311924 10 H 10 1.443 1.100 2.293563 1.235158 -0.219136 11 H 11 1.443 1.100 3.923361 0.595019 1.188408 12 N 12 1.830 1.100 -1.599582 1.317179 0.551750 13 H 13 1.443 1.100 -1.398932 1.143695 1.537053 14 H 14 1.443 1.100 -1.074241 2.133617 0.248407 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761759214 A.U. after 8 cycles Convg = 0.5010D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068818 -0.000000587 0.000105349 2 7 0.000435018 0.000158298 0.000043662 3 8 -0.000133848 -0.000178596 -0.000126077 4 16 -0.000185411 -0.000041199 -0.000065944 5 6 -0.000141623 0.000061932 -0.000010275 6 1 -0.000017655 0.000019988 0.000003429 7 1 -0.000007498 0.000000209 -0.000005796 8 1 0.000006430 0.000005496 0.000007341 9 1 -0.000027367 -0.000018855 0.000001742 10 1 -0.000009302 -0.000000170 0.000011476 11 1 0.000037760 0.000014111 -0.000004746 12 7 0.000098061 -0.000008059 0.000036614 13 1 0.000007130 -0.000003560 -0.000000363 14 1 0.000007122 -0.000009010 0.000003588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435018 RMS 0.000094782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000502 Magnitude of corrector gradient = 0.0005590352 Magnitude of analytic gradient = 0.0006142551 Magnitude of difference = 0.0001881877 Angle between gradients (degrees)= 17.6600 Pt120 Step number 11 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933886 0.366151 -0.397044 2 7 0 3.863249 -0.024730 0.375826 3 8 0 0.132814 -0.607744 -0.061662 4 16 0 -1.196972 -0.011446 -0.424391 5 6 0 -2.434718 -1.110206 0.297883 6 1 0 -2.329504 -2.081865 -0.188282 7 1 0 -2.242871 -1.214447 1.369860 8 1 0 -3.430984 -0.702628 0.119718 9 1 0 2.734064 -0.193447 -1.311961 10 1 0 2.293233 1.235035 -0.219189 11 1 0 3.923401 0.595040 1.188373 12 7 0 -1.599610 1.317186 0.551733 13 1 0 -1.398936 1.143789 1.537039 14 1 0 -1.074428 2.133677 0.248308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270367 0.000000 3 O 2.984452 3.800980 0.000000 4 S 4.148170 5.123120 1.501823 0.000000 5 C 5.611102 6.391301 2.640826 1.805816 0.000000 6 H 5.808583 6.549826 2.872643 2.371711 1.091581 7 H 5.693773 6.299860 2.839229 2.400094 1.093986 8 H 6.474635 7.330142 3.569672 2.400958 1.091058 9 H 1.090941 2.037682 2.915715 4.034098 5.490752 10 H 1.094087 2.099048 2.843951 3.711785 5.302928 11 H 1.882837 1.023702 4.168672 5.402504 6.642779 12 N 4.728343 5.628011 2.661372 1.697115 2.579550 13 H 4.808196 5.514023 2.823114 2.285294 2.772877 14 H 4.428002 5.390328 3.011462 2.251464 3.517901 6 7 8 9 10 6 H 0.000000 7 H 1.785420 0.000000 8 H 1.791764 1.799007 0.000000 9 H 5.519828 5.744953 6.349550 0.000000 10 H 5.689682 5.394560 6.052773 1.851768 0.000000 11 H 6.939728 6.428848 7.544067 2.878872 2.246836 12 N 3.554423 2.737204 2.760474 4.953392 3.969294 13 H 3.774591 2.510270 3.089866 5.194872 4.089594 14 H 4.420025 3.719284 3.689785 4.728060 3.516710 11 12 13 14 11 H 0.000000 12 N 5.606287 0.000000 13 H 5.361900 1.020375 0.000000 14 H 5.313136 1.017123 1.657109 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1561936 0.9326342 0.8693985 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.1454826875 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.1412424786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.933886 0.366151 -0.397044 2 N 2 1.830 1.100 3.863249 -0.024730 0.375826 3 O 3 1.750 1.100 0.132814 -0.607744 -0.061662 4 S 4 2.018 1.100 -1.196972 -0.011446 -0.424391 5 C 5 1.925 1.100 -2.434718 -1.110206 0.297883 6 H 6 1.443 1.100 -2.329504 -2.081865 -0.188282 7 H 7 1.443 1.100 -2.242871 -1.214447 1.369860 8 H 8 1.443 1.100 -3.430984 -0.702628 0.119718 9 H 9 1.443 1.100 2.734064 -0.193447 -1.311961 10 H 10 1.443 1.100 2.293233 1.235035 -0.219189 11 H 11 1.443 1.100 3.923401 0.595040 1.188373 12 N 12 1.830 1.100 -1.599610 1.317186 0.551733 13 H 13 1.443 1.100 -1.398936 1.143789 1.537039 14 H 14 1.443 1.100 -1.074428 2.133677 0.248308 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761759204 A.U. after 8 cycles Convg = 0.4227D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095107 -0.000064094 0.000216411 2 7 0.000240227 0.000211824 -0.000114949 3 8 -0.000133036 -0.000173647 -0.000128115 4 16 -0.000179744 -0.000042533 -0.000062543 5 6 -0.000117652 0.000066964 0.000000426 6 1 -0.000021014 -0.000006293 -0.000009670 7 1 -0.000007016 0.000001733 0.000002393 8 1 -0.000021707 0.000019513 0.000002230 9 1 -0.000003941 -0.000008937 0.000041098 10 1 0.000001944 -0.000013620 0.000027660 11 1 0.000035492 0.000028532 -0.000013013 12 7 0.000087024 -0.000014947 0.000033019 13 1 0.000009503 -0.000005408 0.000002997 14 1 0.000014814 0.000000912 0.000002055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240227 RMS 0.000086204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000346 Magnitude of corrector gradient = 0.0005631634 Magnitude of analytic gradient = 0.0005586685 Magnitude of difference = 0.0001591118 Angle between gradients (degrees)= 16.3013 Pt120 Step number 12 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.934083 0.366221 -0.397036 2 7 0 3.863156 -0.024785 0.375877 3 8 0 0.132808 -0.607749 -0.061669 4 16 0 -1.196979 -0.011464 -0.424393 5 6 0 -2.434814 -1.110160 0.297873 6 1 0 -2.329884 -2.081813 -0.188445 7 1 0 -2.242882 -1.214551 1.369830 8 1 0 -3.431049 -0.702329 0.119860 9 1 0 2.734349 -0.193359 -1.311934 10 1 0 2.293512 1.235146 -0.219168 11 1 0 3.923372 0.595034 1.188390 12 7 0 -1.599594 1.317179 0.551743 13 1 0 -1.398940 1.143714 1.537048 14 1 0 -1.074283 2.133629 0.248386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270220 0.000000 3 O 2.984666 3.800894 0.000000 4 S 4.148381 5.123044 1.501818 0.000000 5 C 5.611386 6.391288 2.640903 1.805834 0.000000 6 H 5.809107 6.550082 2.872940 2.371812 1.091616 7 H 5.693999 6.299777 2.839243 2.400118 1.093996 8 H 6.474866 7.330078 3.569730 2.400953 1.091099 9 H 1.090899 2.037481 2.915973 4.034372 5.491107 10 H 1.094075 2.098878 2.844242 3.712099 5.303288 11 H 1.882717 1.023708 4.168658 5.402490 6.642833 12 N 4.728502 5.627916 2.661360 1.697125 2.579538 13 H 4.808354 5.513925 2.823078 2.285273 2.772821 14 H 4.428013 5.390113 3.011371 2.251468 3.517905 6 7 8 9 10 6 H 0.000000 7 H 1.785478 0.000000 8 H 1.791812 1.799038 0.000000 9 H 5.520411 5.745217 6.349899 0.000000 10 H 5.690251 5.394887 6.053044 1.851783 0.000000 11 H 6.940057 6.428857 7.544031 2.878708 2.246644 12 N 3.554483 2.737288 2.760283 4.953592 3.969547 13 H 3.774653 2.510302 3.089622 5.195049 4.089848 14 H 4.420102 3.719351 3.689650 4.728123 3.516806 11 12 13 14 11 H 0.000000 12 N 5.606243 0.000000 13 H 5.361866 1.020381 0.000000 14 H 5.312950 1.017137 1.657101 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1562562 0.9326090 0.8693795 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.1449996076 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.1407595802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.934083 0.366221 -0.397036 2 N 2 1.830 1.100 3.863156 -0.024785 0.375877 3 O 3 1.750 1.100 0.132808 -0.607749 -0.061669 4 S 4 2.018 1.100 -1.196979 -0.011464 -0.424393 5 C 5 1.925 1.100 -2.434814 -1.110160 0.297873 6 H 6 1.443 1.100 -2.329884 -2.081813 -0.188445 7 H 7 1.443 1.100 -2.242882 -1.214551 1.369830 8 H 8 1.443 1.100 -3.431049 -0.702329 0.119860 9 H 9 1.443 1.100 2.734349 -0.193359 -1.311934 10 H 10 1.443 1.100 2.293512 1.235146 -0.219168 11 H 11 1.443 1.100 3.923372 0.595034 1.188390 12 N 12 1.830 1.100 -1.599594 1.317179 0.551743 13 H 13 1.443 1.100 -1.398940 1.143714 1.537048 14 H 14 1.443 1.100 -1.074283 2.133629 0.248386 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761759189 A.U. after 7 cycles Convg = 0.9466D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041885 -0.000011963 0.000123961 2 7 0.000403274 0.000168845 0.000018264 3 8 -0.000132640 -0.000178337 -0.000126152 4 16 -0.000185455 -0.000041281 -0.000065845 5 6 -0.000138327 0.000062661 -0.000008794 6 1 -0.000018163 0.000016105 0.000001511 7 1 -0.000007362 0.000000401 -0.000004531 8 1 0.000002210 0.000007528 0.000006600 9 1 -0.000022648 -0.000016472 0.000010252 10 1 -0.000007292 -0.000002039 0.000013913 11 1 0.000036195 0.000014590 -0.000008957 12 7 0.000096333 -0.000008790 0.000036177 13 1 0.000007484 -0.000003835 0.000000213 14 1 0.000008276 -0.000007413 0.000003387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403274 RMS 0.000091548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000251 Magnitude of corrector gradient = 0.0005589722 Magnitude of analytic gradient = 0.0005933006 Magnitude of difference = 0.0001314237 Angle between gradients (degrees)= 12.6474 Pt120 Step number 13 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 120 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13246 NET REACTION COORDINATE UP TO THIS POINT = 16.05627 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 13 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.934375 0.364590 -0.390665 2 7 0 3.873743 -0.018571 0.374147 3 8 0 0.129162 -0.612523 -0.065189 4 16 0 -1.199471 -0.012007 -0.425283 5 6 0 -2.439328 -1.107918 0.297724 6 1 0 -2.337752 -2.079393 -0.189658 7 1 0 -2.246136 -1.213852 1.369304 8 1 0 -3.434688 -0.697181 0.121522 9 1 0 2.727109 -0.200048 -1.300860 10 1 0 2.291562 1.231314 -0.209834 11 1 0 3.939891 0.605182 1.183274 12 7 0 -1.596757 1.316800 0.552808 13 1 0 -1.395179 1.141780 1.537645 14 1 0 -1.069584 2.132056 0.249470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270497 0.000000 3 O 2.988294 3.816763 0.000000 4 S 4.151108 5.135818 1.501849 0.000000 5 C 5.614164 6.406823 2.640882 1.805825 0.000000 6 H 5.814532 6.568679 2.872780 2.371770 1.091615 7 H 5.694441 6.314424 2.839262 2.400101 1.093997 8 H 6.477241 7.344215 3.569741 2.400970 1.091097 9 H 1.090977 2.037978 2.906260 4.027409 5.483773 10 H 1.094129 2.099176 2.845458 3.712085 5.301975 11 H 1.883144 1.023782 4.190838 5.420463 6.664334 12 N 4.725251 5.633960 2.661391 1.697123 2.579583 13 H 4.802857 5.519211 2.823167 2.285304 2.772866 14 H 4.423278 5.392330 3.011430 2.251481 3.517947 6 7 8 9 10 6 H 0.000000 7 H 1.785474 0.000000 8 H 1.791818 1.799046 0.000000 9 H 5.515390 5.735045 6.343347 0.000000 10 H 5.691374 5.391031 6.051349 1.851712 0.000000 11 H 6.964244 6.450614 7.563589 2.879264 2.247171 12 N 3.554499 2.737254 2.760457 4.942947 3.963326 13 H 3.774649 2.510272 3.089786 5.181783 4.080902 14 H 4.420112 3.719328 3.689806 4.717744 3.509929 11 12 13 14 11 H 0.000000 12 N 5.617682 0.000000 13 H 5.373685 1.020378 0.000000 14 H 5.319603 1.017136 1.657123 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1663641 0.9299885 0.8669225 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.0416957913 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.0374567405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.934375 0.364590 -0.390665 2 N 2 1.830 1.100 3.873743 -0.018571 0.374147 3 O 3 1.750 1.100 0.129162 -0.612523 -0.065189 4 S 4 2.018 1.100 -1.199471 -0.012007 -0.425283 5 C 5 1.925 1.100 -2.439328 -1.107918 0.297724 6 H 6 1.443 1.100 -2.337752 -2.079393 -0.189658 7 H 7 1.443 1.100 -2.246136 -1.213852 1.369304 8 H 8 1.443 1.100 -3.434688 -0.697181 0.121522 9 H 9 1.443 1.100 2.727109 -0.200048 -1.300860 10 H 10 1.443 1.100 2.291562 1.231314 -0.209834 11 H 11 1.443 1.100 3.939891 0.605182 1.183274 12 N 12 1.830 1.100 -1.596757 1.316800 0.552808 13 H 13 1.443 1.100 -1.395179 1.141780 1.537645 14 H 14 1.443 1.100 -1.069584 2.132056 0.249470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761779904 A.U. after 11 cycles Convg = 0.3912D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192206 -0.000107207 0.000292316 2 7 0.000120364 0.000272141 -0.000189944 3 8 -0.000142250 -0.000165298 -0.000123668 4 16 -0.000164280 -0.000046908 -0.000055258 5 6 -0.000134046 0.000063977 -0.000003886 6 1 -0.000020128 0.000014660 0.000000509 7 1 -0.000006952 -0.000000170 -0.000003700 8 1 0.000000647 0.000009954 0.000006857 9 1 0.000016205 0.000003019 0.000088931 10 1 0.000018076 -0.000017850 0.000024218 11 1 0.000007035 0.000000630 -0.000068922 12 7 0.000096315 -0.000014313 0.000031420 13 1 0.000007474 -0.000004614 -0.000001784 14 1 0.000009334 -0.000008018 0.000002913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292316 RMS 0.000097765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.934648 0.364683 -0.390744 2 7 0 3.873596 -0.018556 0.374213 3 8 0 0.129098 -0.612628 -0.065202 4 16 0 -1.199495 -0.012048 -0.425276 5 6 0 -2.439442 -1.107823 0.297785 6 1 0 -2.338119 -2.079252 -0.189717 7 1 0 -2.246101 -1.213922 1.369319 8 1 0 -3.434740 -0.696887 0.121781 9 1 0 2.727499 -0.200112 -1.300760 10 1 0 2.292085 1.231624 -0.210200 11 1 0 3.939639 0.605345 1.183147 12 7 0 -1.596658 1.316794 0.552797 13 1 0 -1.395116 1.141754 1.537634 14 1 0 -1.069396 2.131987 0.249462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270297 0.000000 3 O 2.988683 3.816710 0.000000 4 S 4.151417 5.135707 1.501835 0.000000 5 C 5.614552 6.406778 2.640904 1.805826 0.000000 6 H 5.815092 6.568857 2.872916 2.371767 1.091603 7 H 5.694732 6.314256 2.839185 2.400095 1.093995 8 H 6.477555 7.344088 3.569734 2.400957 1.091084 9 H 1.090887 2.037655 2.906624 4.027794 5.484211 10 H 1.094107 2.098968 2.846191 3.712696 5.302680 11 H 1.882832 1.023713 4.190711 5.420231 6.664195 12 N 4.725412 5.633714 2.661358 1.697112 2.579552 13 H 4.803055 5.518985 2.823148 2.285289 2.772805 14 H 4.423302 5.391992 3.011364 2.251463 3.517916 6 7 8 9 10 6 H 0.000000 7 H 1.785457 0.000000 8 H 1.791799 1.799038 0.000000 9 H 5.515982 5.735314 6.343784 0.000000 10 H 5.692197 5.391726 6.051932 1.851695 0.000000 11 H 6.964342 6.450409 7.563318 2.878861 2.246792 12 N 3.554465 2.737336 2.760295 4.943178 3.963803 13 H 3.774636 2.510322 3.089548 5.181992 4.081476 14 H 4.420076 3.719384 3.689672 4.717869 3.510199 11 12 13 14 11 H 0.000000 12 N 5.617302 0.000000 13 H 5.373361 1.020374 0.000000 14 H 5.319101 1.017131 1.657118 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1663562 0.9299651 0.8669062 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.0437108508 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.0394721719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.934648 0.364683 -0.390744 2 N 2 1.830 1.100 3.873596 -0.018556 0.374213 3 O 3 1.750 1.100 0.129098 -0.612628 -0.065202 4 S 4 2.018 1.100 -1.199495 -0.012048 -0.425276 5 C 5 1.925 1.100 -2.439442 -1.107823 0.297785 6 H 6 1.443 1.100 -2.338119 -2.079252 -0.189717 7 H 7 1.443 1.100 -2.246101 -1.213922 1.369319 8 H 8 1.443 1.100 -3.434740 -0.696887 0.121781 9 H 9 1.443 1.100 2.727499 -0.200112 -1.300760 10 H 10 1.443 1.100 2.292085 1.231624 -0.210200 11 H 11 1.443 1.100 3.939639 0.605345 1.183147 12 N 12 1.830 1.100 -1.596658 1.316794 0.552797 13 H 13 1.443 1.100 -1.395116 1.141754 1.537634 14 H 14 1.443 1.100 -1.069396 2.131987 0.249462 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -663.761779995 A.U. after 8 cycles Convg = 0.6208D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018451 -0.000037137 0.000155962 2 7 0.000313875 0.000184480 -0.000038865 3 8 -0.000129937 -0.000172003 -0.000121968 4 16 -0.000174112 -0.000042575 -0.000060294 5 6 -0.000125377 0.000064500 -0.000001588 6 1 -0.000019334 0.000006679 -0.000002906 7 1 -0.000007017 0.000000995 -0.000001535 8 1 -0.000007372 0.000012760 0.000005020 9 1 -0.000014430 -0.000014716 0.000024641 10 1 -0.000002456 -0.000005950 0.000017526 11 1 0.000035156 0.000022418 -0.000011979 12 7 0.000093033 -0.000011133 0.000032140 13 1 0.000008333 -0.000004381 0.000001287 14 1 0.000011187 -0.000003936 0.000002559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313875 RMS 0.000083256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000046 Magnitude of corrector gradient = 0.0005378949 Magnitude of analytic gradient = 0.0005395637 Magnitude of difference = 0.0000096093 Angle between gradients (degrees)= 1.0065 Pt121 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 121 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13384 NET REACTION COORDINATE UP TO THIS POINT = 16.19011 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.935511 0.363133 -0.384596 2 7 0 3.883805 -0.012353 0.372859 3 8 0 0.125310 -0.617683 -0.068772 4 16 0 -1.202024 -0.012650 -0.426151 5 6 0 -2.444288 -1.105277 0.297734 6 1 0 -2.347017 -2.076464 -0.191141 7 1 0 -2.249392 -1.213304 1.368806 8 1 0 -3.438563 -0.690840 0.123974 9 1 0 2.721165 -0.207152 -1.289577 10 1 0 2.291135 1.228316 -0.201869 11 1 0 3.955623 0.615951 1.177985 12 7 0 -1.593514 1.316453 0.553879 13 1 0 -1.391130 1.139747 1.538247 14 1 0 -1.064077 2.130279 0.250627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.270429 0.000000 3 O 2.993154 3.832459 0.000000 4 S 4.154772 5.148210 1.501865 0.000000 5 C 5.618189 6.422219 2.641006 1.805842 0.000000 6 H 5.821870 6.588004 2.873225 2.371828 1.091634 7 H 5.695857 6.328530 2.839121 2.400087 1.094006 8 H 6.480611 7.357945 3.569831 2.400976 1.091115 9 H 1.090945 2.037983 2.897820 4.021783 5.477964 10 H 1.094144 2.099088 2.848899 3.713820 5.302782 11 H 1.883137 1.023793 4.212785 5.437804 6.685532 12 N 4.722459 5.639106 2.661378 1.697126 2.579574 13 H 4.797945 5.523622 2.823236 2.285310 2.772751 14 H 4.418486 5.393269 3.011304 2.251489 3.517958 6 7 8 9 10 6 H 0.000000 7 H 1.785500 0.000000 8 H 1.791849 1.799083 0.000000 9 H 5.512473 5.725886 6.338322 0.000000 10 H 5.695099 5.389334 6.051345 1.851649 0.000000 11 H 6.989055 6.471847 7.582389 2.879279 2.247111 12 N 3.554533 2.737508 2.760117 4.933169 3.958462 13 H 3.774721 2.510413 3.089206 5.169303 4.073687 14 H 4.420157 3.719522 3.689572 4.707852 3.503675 11 12 13 14 11 H 0.000000 12 N 5.627889 0.000000 13 H 5.384415 1.020375 0.000000 14 H 5.324525 1.017143 1.657131 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 6.1759353 0.9273046 0.8644265 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.9354668690 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.9312296935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.935511 0.363133 -0.384596 2 N 2 1.830 1.100 3.883805 -0.012353 0.372859 3 O 3 1.750 1.100 0.125310 -0.617683 -0.068772 4 S 4 2.018 1.100 -1.202024 -0.012650 -0.426151 5 C 5 1.925 1.100 -2.444288 -1.105277 0.297734 6 H 6 1.443 1.100 -2.347017 -2.076464 -0.191141 7 H 7 1.443 1.100 -2.249392 -1.213304 1.368806 8 H 8 1.443 1.100 -3.438563 -0.690840 0.123974 9 H 9 1.443 1.100 2.721165 -0.207152 -1.289577 10 H 10 1.443 1.100 2.291135 1.228316 -0.201869 11 H 11 1.443 1.100 3.955623 0.615951 1.177985 12 N 12 1.830 1.100 -1.593514 1.316453 0.553879 13 H 13 1.443 1.100 -1.391130 1.139747 1.538247 14 H 14 1.443 1.100 -1.064077 2.130279 0.250627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00602 SCF Done: E(RwB97XD) = -663.761800144 A.U. after 10 cycles Convg = 0.9951D-08 -V/T = 2.0056 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118913 -0.000090418 0.000224713 2 7 0.000187915 0.000243160 -0.000116023 3 8 -0.000144207 -0.000162591 -0.000119041 4 16 -0.000155377 -0.000042049 -0.000050882 5 6 -0.000131079 0.000059843 -0.000003885 6 1 -0.000018678 0.000024493 0.000006280 7 1 -0.000008661 0.000000258 -0.000006927 8 1 0.000011330 0.000004556 0.000007944 9 1 0.000010461 0.000003358 0.000081816 10 1 0.000005555 -0.000007730 0.000017248 11 1 0.000008997 -0.000004959 -0.000070268 12 7 0.000100423 -0.000012265 0.000028822 13 1 0.000007420 -0.000003987 -0.000002670 14 1 0.000006989 -0.000011669 0.000002874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243160 RMS 0.000086781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 122 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 16.32400 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001475 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.944308 0.231062 -0.492392 2 7 0 2.786903 -0.315749 0.467305 3 8 0 0.805595 -0.355073 0.160992 4 16 0 -1.020998 0.104646 -0.519841 5 6 0 -1.782990 -1.286507 0.314636 6 1 0 -1.580947 -2.174901 -0.287306 7 1 0 -1.337275 -1.402975 1.304685 8 1 0 -2.858430 -1.117615 0.389825 9 1 0 2.079035 -0.194533 -1.496034 10 1 0 1.828439 1.326971 -0.561168 11 1 0 2.766614 0.325659 1.265146 12 7 0 -1.421888 1.355847 0.550130 13 1 0 -0.698597 1.437515 1.263941 14 1 0 -1.481055 2.230901 0.037082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.389240 0.000000 3 O 1.437753 2.005232 0.000000 4 S 2.968126 3.956172 2.002827 0.000000 5 C 4.104517 4.674356 2.755349 1.792286 0.000000 6 H 4.272955 4.806662 3.034523 2.358802 1.091970 7 H 4.082689 4.346506 2.645378 2.387854 1.091981 8 H 5.065918 5.702524 3.749521 2.386958 1.091214 9 H 1.098445 2.090568 2.095986 3.263842 4.402973 10 H 1.104161 2.162161 2.096902 3.100819 4.543096 11 H 1.942697 1.023897 2.351201 4.192973 4.919497 12 N 3.699090 4.529351 2.835552 1.694418 2.677291 13 H 3.394875 3.982119 2.586979 2.249969 3.081783 14 H 4.001601 4.988586 3.454183 2.245613 3.541237 6 7 8 9 10 6 H 0.000000 7 H 1.785967 0.000000 8 H 1.791179 1.797863 0.000000 9 H 4.333399 4.579905 5.365361 0.000000 10 H 4.895101 4.577746 5.370952 1.803260 0.000000 11 H 5.250161 4.453274 5.872848 2.892660 2.284342 12 N 3.632186 2.861400 2.864849 4.341305 3.435178 13 H 4.029200 2.911692 3.457983 4.242202 3.119159 14 H 4.418857 3.851305 3.637877 4.572463 3.482491 11 12 13 14 11 H 0.000000 12 N 4.372195 0.000000 13 H 3.639218 1.019484 0.000000 14 H 4.814642 1.016090 1.657374 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3230972 1.5626337 1.3957327 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.4426404365 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 318.4377530996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.944308 0.231062 -0.492392 2 N 2 1.830 1.100 2.786903 -0.315749 0.467305 3 O 3 1.750 1.100 0.805595 -0.355073 0.160992 4 S 4 2.018 1.100 -1.020998 0.104646 -0.519841 5 C 5 1.925 1.100 -1.782990 -1.286507 0.314636 6 H 6 1.443 1.100 -1.580947 -2.174901 -0.287306 7 H 7 1.443 1.100 -1.337275 -1.402975 1.304685 8 H 8 1.443 1.100 -2.858430 -1.117615 0.389825 9 H 9 1.443 1.100 2.079035 -0.194533 -1.496034 10 H 10 1.443 1.100 1.828439 1.326971 -0.561168 11 H 11 1.443 1.100 2.766614 0.325659 1.265146 12 N 12 1.830 1.100 -1.421888 1.355847 0.550130 13 H 13 1.443 1.100 -0.698597 1.437515 1.263941 14 H 14 1.443 1.100 -1.481055 2.230901 0.037082 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00628 SCF Done: E(RwB97XD) = -663.667530806 A.U. after 17 cycles Convg = 0.3759D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278134 0.000401250 -0.000740323 2 7 -0.001267119 -0.000438265 0.000408372 3 8 0.004438165 -0.000651068 0.001635159 4 16 -0.002885955 0.000497794 -0.001667741 5 6 -0.000086036 0.000000114 0.000027174 6 1 -0.000015968 0.000003678 -0.000016669 7 1 0.000038860 -0.000015356 -0.000026122 8 1 -0.000008419 -0.000056596 0.000061471 9 1 0.000019056 0.000035011 -0.000041986 10 1 0.000030819 0.000024483 -0.000009311 11 1 -0.000050280 -0.000004089 0.000005413 12 7 0.000064077 0.000153108 0.000448814 13 1 0.000108389 0.000060251 -0.000133340 14 1 -0.000107455 -0.000010314 0.000049090 ------------------------------------------------------------------- Cartesian Forces: Max 0.004438165 RMS 0.000941195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13392 NET REACTION COORDINATE UP TO THIS POINT = 0.13392 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.942815 0.232661 -0.495277 2 7 0 2.782580 -0.317366 0.468785 3 8 0 0.819371 -0.356983 0.165888 4 16 0 -1.025435 0.105415 -0.522391 5 6 0 -1.783380 -1.286543 0.314686 6 1 0 -1.581760 -2.174703 -0.287937 7 1 0 -1.335323 -1.403823 1.303655 8 1 0 -2.859029 -1.120204 0.393010 9 1 0 2.080564 -0.192698 -1.498383 10 1 0 1.830544 1.328561 -0.562056 11 1 0 2.763995 0.325606 1.265354 12 7 0 -1.421755 1.356325 0.551686 13 1 0 -0.692039 1.440494 1.258672 14 1 0 -1.486362 2.230931 0.038618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.391816 0.000000 3 O 1.430715 1.986833 0.000000 4 S 2.971099 3.957544 2.022585 0.000000 5 C 4.104698 4.670229 2.767767 1.792408 0.000000 6 H 4.273292 4.803103 3.045570 2.358687 1.092078 7 H 4.081718 4.339876 2.651998 2.389199 1.092048 8 H 5.067248 5.698951 3.763605 2.387921 1.091249 9 H 1.098238 2.092396 2.094611 3.269352 4.406107 10 H 1.103658 2.162887 2.096051 3.107133 4.546195 11 H 1.944941 1.023855 2.335876 4.195747 4.917460 12 N 3.698524 4.525986 2.847264 1.695726 2.678002 13 H 3.387869 3.973283 2.590263 2.250727 3.085266 14 H 4.004670 4.990263 3.468415 2.246108 3.540771 6 7 8 9 10 6 H 0.000000 7 H 1.785540 0.000000 8 H 1.790830 1.797608 0.000000 9 H 4.336605 4.581105 5.370029 0.000000 10 H 4.898145 4.579248 5.375937 1.803731 0.000000 11 H 5.248795 4.449360 5.871095 2.893779 2.284004 12 N 3.633006 2.862053 2.867775 4.343788 3.437825 13 H 4.031533 2.916501 3.464447 4.237452 3.113038 14 H 4.418750 3.851567 3.638670 4.578134 3.489548 11 12 13 14 11 H 0.000000 12 N 4.369463 0.000000 13 H 3.631418 1.019509 0.000000 14 H 4.816708 1.016046 1.656583 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3086538 1.5604509 1.3943637 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 318.1528450420 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 318.1479589070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.942815 0.232661 -0.495277 2 N 2 1.830 1.100 2.782580 -0.317366 0.468785 3 O 3 1.750 1.100 0.819371 -0.356983 0.165888 4 S 4 2.018 1.100 -1.025435 0.105415 -0.522391 5 C 5 1.925 1.100 -1.783380 -1.286543 0.314686 6 H 6 1.443 1.100 -1.581760 -2.174703 -0.287937 7 H 7 1.443 1.100 -1.335323 -1.403823 1.303655 8 H 8 1.443 1.100 -2.859029 -1.120204 0.393010 9 H 9 1.443 1.100 2.080564 -0.192698 -1.498383 10 H 10 1.443 1.100 1.830544 1.328561 -0.562056 11 H 11 1.443 1.100 2.763995 0.325606 1.265354 12 N 12 1.830 1.100 -1.421755 1.356325 0.551686 13 H 13 1.443 1.100 -0.692039 1.440494 1.258672 14 H 14 1.443 1.100 -1.486362 2.230931 0.038618 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00629 SCF Done: E(RwB97XD) = -663.667816195 A.U. after 13 cycles Convg = 0.6267D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000464135 0.000841938 -0.001470951 2 7 -0.002546491 -0.000886372 0.000789787 3 8 0.008686305 -0.001284569 0.003208733 4 16 -0.005604985 0.000967673 -0.003238924 5 6 -0.000221098 -0.000025108 0.000031402 6 1 -0.000028107 0.000001173 -0.000010462 7 1 0.000077969 -0.000020529 -0.000037157 8 1 -0.000016783 -0.000111850 0.000134478 9 1 0.000042811 0.000052543 -0.000077975 10 1 0.000056992 0.000049611 -0.000030895 11 1 -0.000099525 0.000011640 0.000010689 12 7 0.000125338 0.000293338 0.000905489 13 1 0.000205588 0.000128240 -0.000278248 14 1 -0.000213879 -0.000017728 0.000064035 ------------------------------------------------------------------- Cartesian Forces: Max 0.008686305 RMS 0.001841638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13387 NET REACTION COORDINATE UP TO THIS POINT = 0.26779 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.941712 0.234373 -0.498329 2 7 0 2.778026 -0.318968 0.470258 3 8 0 0.833061 -0.358950 0.170869 4 16 0 -1.029825 0.106161 -0.524913 5 6 0 -1.783857 -1.286605 0.314760 6 1 0 -1.582462 -2.174679 -0.288241 7 1 0 -1.333454 -1.404370 1.302702 8 1 0 -2.859713 -1.122970 0.396283 9 1 0 2.082071 -0.191161 -1.500727 10 1 0 1.832503 1.330149 -0.563114 11 1 0 2.761464 0.325786 1.265408 12 7 0 -1.421630 1.356824 0.553238 13 1 0 -0.685385 1.443848 1.253035 14 1 0 -1.491990 2.230823 0.039952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.394190 0.000000 3 O 1.424418 1.968279 0.000000 4 S 2.974421 3.958640 2.042250 0.000000 5 C 4.105406 4.665971 2.780199 1.792599 0.000000 6 H 4.274046 4.799254 3.056535 2.358739 1.092175 7 H 4.081165 4.333051 2.658521 2.390412 1.092135 8 H 5.069161 5.695261 3.777713 2.389112 1.091278 9 H 1.097989 2.094151 2.093421 3.274830 4.409239 10 H 1.103109 2.163668 2.095393 3.113282 4.549299 11 H 1.947079 1.023839 2.320694 4.198495 4.915636 12 N 3.698346 4.522419 2.858971 1.697080 2.678768 13 H 3.381086 3.964275 2.593615 2.251476 3.089073 14 H 4.008226 4.991958 3.482804 2.246522 3.540199 6 7 8 9 10 6 H 0.000000 7 H 1.785071 0.000000 8 H 1.790540 1.797289 0.000000 9 H 4.339731 4.582237 5.374769 0.000000 10 H 4.901159 4.580627 5.380997 1.804380 0.000000 11 H 5.247461 4.445581 5.869575 2.894877 2.283683 12 N 3.633933 2.862458 2.870906 4.346372 3.440397 13 H 4.034107 2.921439 3.471352 4.232643 3.106619 14 H 4.418636 3.851532 3.639446 4.584060 3.496735 11 12 13 14 11 H 0.000000 12 N 4.366749 0.000000 13 H 3.623669 1.019483 0.000000 14 H 4.819002 1.016016 1.655752 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2939425 1.5582271 1.3929502 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.8652333208 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 317.8603483442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.941712 0.234373 -0.498329 2 N 2 1.830 1.100 2.778026 -0.318968 0.470258 3 O 3 1.750 1.100 0.833061 -0.358950 0.170869 4 S 4 2.018 1.100 -1.029825 0.106161 -0.524913 5 C 5 1.925 1.100 -1.783857 -1.286605 0.314760 6 H 6 1.443 1.100 -1.582462 -2.174679 -0.288241 7 H 7 1.443 1.100 -1.333454 -1.404370 1.302702 8 H 8 1.443 1.100 -2.859713 -1.122970 0.396283 9 H 9 1.443 1.100 2.082071 -0.191161 -1.500727 10 H 10 1.443 1.100 1.832503 1.330149 -0.563114 11 H 11 1.443 1.100 2.761464 0.325786 1.265408 12 N 12 1.830 1.100 -1.421630 1.356824 0.553238 13 H 13 1.443 1.100 -0.685385 1.443848 1.253035 14 H 14 1.443 1.100 -1.491990 2.230823 0.039952 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F EnCoef did 1 forward-backward iterations FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00631 SCF Done: E(RwB97XD) = -663.668280433 A.U. after 13 cycles Convg = 0.6095D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000634552 0.001227886 -0.002185590 2 7 -0.003827202 -0.001292181 0.001174682 3 8 0.012632100 -0.001827927 0.004655253 4 16 -0.008049641 0.001329467 -0.004656588 5 6 -0.000342740 -0.000033255 0.000074408 6 1 -0.000042546 0.000002412 -0.000018821 7 1 0.000108789 -0.000030449 -0.000057856 8 1 -0.000030795 -0.000162991 0.000190841 9 1 0.000071834 0.000083957 -0.000127147 10 1 0.000093404 0.000085643 -0.000050856 11 1 -0.000142981 0.000011184 0.000005789 12 7 0.000162675 0.000437497 0.001286833 13 1 0.000325553 0.000193787 -0.000388706 14 1 -0.000323896 -0.000025030 0.000097757 ------------------------------------------------------------------- Cartesian Forces: Max 0.012632100 RMS 0.002671598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13388 NET REACTION COORDINATE UP TO THIS POINT = 0.40167 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.940777 0.236157 -0.501489 2 7 0 2.773249 -0.320584 0.471728 3 8 0 0.846705 -0.360900 0.175883 4 16 0 -1.034145 0.106863 -0.527411 5 6 0 -1.784361 -1.286656 0.314866 6 1 0 -1.583208 -2.174634 -0.288546 7 1 0 -1.331587 -1.404920 1.301753 8 1 0 -2.860412 -1.125746 0.399583 9 1 0 2.083521 -0.189635 -1.503146 10 1 0 1.834374 1.331777 -0.564163 11 1 0 2.758946 0.326002 1.265409 12 7 0 -1.421489 1.357335 0.554775 13 1 0 -0.678767 1.447283 1.247277 14 1 0 -1.497736 2.230716 0.041352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.396467 0.000000 3 O 1.418556 1.949543 0.000000 4 S 2.977843 3.959449 2.061801 0.000000 5 C 4.106342 4.661514 2.792643 1.792805 0.000000 6 H 4.275011 4.795230 3.067540 2.358761 1.092278 7 H 4.080830 4.326014 2.665055 2.391610 1.092216 8 H 5.071304 5.691365 3.791801 2.390375 1.091309 9 H 1.097721 2.095948 2.092411 3.280216 4.412385 10 H 1.102558 2.164452 2.094830 3.119322 4.552377 11 H 1.949206 1.023820 2.305551 4.201163 4.913842 12 N 3.698319 4.518643 2.870644 1.698482 2.679538 13 H 3.374466 3.955154 2.597013 2.252229 3.092920 14 H 4.012021 4.993563 3.497282 2.247034 3.539615 6 7 8 9 10 6 H 0.000000 7 H 1.784607 0.000000 8 H 1.790234 1.796986 0.000000 9 H 4.342853 4.583376 5.379513 0.000000 10 H 4.904156 4.581971 5.386023 1.805120 0.000000 11 H 5.246166 4.441832 5.868085 2.896028 2.283364 12 N 3.634852 2.862885 2.874070 4.348937 3.442865 13 H 4.036712 2.926466 3.478310 4.227832 3.100086 14 H 4.418512 3.851502 3.640200 4.590096 3.503955 11 12 13 14 11 H 0.000000 12 N 4.364022 0.000000 13 H 3.616002 1.019453 0.000000 14 H 4.821369 1.015978 1.654912 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2791474 1.5560337 1.3915612 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.5862165882 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 317.5813326420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.940777 0.236157 -0.501489 2 N 2 1.830 1.100 2.773249 -0.320584 0.471728 3 O 3 1.750 1.100 0.846705 -0.360900 0.175883 4 S 4 2.018 1.100 -1.034145 0.106863 -0.527411 5 C 5 1.925 1.100 -1.784361 -1.286656 0.314866 6 H 6 1.443 1.100 -1.583208 -2.174634 -0.288546 7 H 7 1.443 1.100 -1.331587 -1.404920 1.301753 8 H 8 1.443 1.100 -2.860412 -1.125746 0.399583 9 H 9 1.443 1.100 2.083521 -0.189635 -1.503146 10 H 10 1.443 1.100 1.834374 1.331777 -0.564163 11 H 11 1.443 1.100 2.758946 0.326002 1.265409 12 N 12 1.830 1.100 -1.421489 1.357335 0.554775 13 H 13 1.443 1.100 -0.678767 1.447283 1.247277 14 H 14 1.443 1.100 -1.497736 2.230716 0.041352 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00632 SCF Done: E(RwB97XD) = -663.668909825 A.U. after 13 cycles Convg = 0.5510D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000669843 0.001650746 -0.002896773 2 7 -0.005144985 -0.001684751 0.001511703 3 8 0.016238945 -0.002348294 0.006033534 4 16 -0.010236167 0.001643045 -0.005935791 5 6 -0.000472261 -0.000045633 0.000100592 6 1 -0.000056990 0.000002879 -0.000022858 7 1 0.000139674 -0.000038823 -0.000075053 8 1 -0.000044471 -0.000211293 0.000248252 9 1 0.000094726 0.000108714 -0.000172898 10 1 0.000121295 0.000116878 -0.000069964 11 1 -0.000183925 0.000017692 0.000000575 12 7 0.000207311 0.000557636 0.001647175 13 1 0.000438714 0.000259832 -0.000492227 14 1 -0.000432024 -0.000028626 0.000123735 ------------------------------------------------------------------- Cartesian Forces: Max 0.016238945 RMS 0.003435658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 0.53556 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.940049 0.238030 -0.504750 2 7 0 2.768251 -0.322214 0.473186 3 8 0 0.860290 -0.362852 0.180935 4 16 0 -1.038401 0.107536 -0.529880 5 6 0 -1.784899 -1.286710 0.314976 6 1 0 -1.583986 -2.174595 -0.288842 7 1 0 -1.329715 -1.405458 1.300785 8 1 0 -2.861133 -1.128552 0.402920 9 1 0 2.084921 -0.188136 -1.505625 10 1 0 1.836155 1.333447 -0.565210 11 1 0 2.756455 0.326266 1.265344 12 7 0 -1.421331 1.357845 0.556314 13 1 0 -0.672155 1.450840 1.241388 14 1 0 -1.503657 2.230583 0.042799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.398624 0.000000 3 O 1.413189 1.930641 0.000000 4 S 2.981414 3.959978 2.081238 0.000000 5 C 4.107557 4.656872 2.805086 1.793032 0.000000 6 H 4.276236 4.791030 3.078569 2.358788 1.092383 7 H 4.080731 4.318757 2.671556 2.392770 1.092297 8 H 5.073733 5.687274 3.805859 2.391732 1.091342 9 H 1.097432 2.097763 2.091586 3.285520 4.415536 10 H 1.101993 2.165244 2.094392 3.125249 4.555435 11 H 1.951291 1.023806 2.290473 4.203761 4.912106 12 N 3.698476 4.514654 2.882274 1.699920 2.680317 13 H 3.368014 3.945915 2.600467 2.252996 3.096872 14 H 4.016117 4.995118 3.511871 2.247611 3.539001 6 7 8 9 10 6 H 0.000000 7 H 1.784135 0.000000 8 H 1.789929 1.796686 0.000000 9 H 4.345970 4.584490 5.384271 0.000000 10 H 4.907148 4.583260 5.391033 1.805957 0.000000 11 H 5.244924 4.438120 5.866649 2.897212 2.283045 12 N 3.635777 2.863298 2.877278 4.351489 3.445232 13 H 4.039408 2.931612 3.485386 4.223007 3.093412 14 H 4.418374 3.851439 3.640909 4.596272 3.511250 11 12 13 14 11 H 0.000000 12 N 4.361282 0.000000 13 H 3.608408 1.019430 0.000000 14 H 4.823857 1.015946 1.654089 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2642633 1.5538599 1.3901848 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.3145882165 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 317.3097051824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.940049 0.238030 -0.504750 2 N 2 1.830 1.100 2.768251 -0.322214 0.473186 3 O 3 1.750 1.100 0.860290 -0.362852 0.180935 4 S 4 2.018 1.100 -1.038401 0.107536 -0.529880 5 C 5 1.925 1.100 -1.784899 -1.286710 0.314976 6 H 6 1.443 1.100 -1.583986 -2.174595 -0.288842 7 H 7 1.443 1.100 -1.329715 -1.405458 1.300785 8 H 8 1.443 1.100 -2.861133 -1.128552 0.402920 9 H 9 1.443 1.100 2.084921 -0.188136 -1.505625 10 H 10 1.443 1.100 1.836155 1.333447 -0.565210 11 H 11 1.443 1.100 2.756455 0.326266 1.265344 12 N 12 1.830 1.100 -1.421331 1.357845 0.556314 13 H 13 1.443 1.100 -0.672155 1.450840 1.241388 14 H 14 1.443 1.100 -1.503657 2.230583 0.042799 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00634 SCF Done: E(RwB97XD) = -663.669694769 A.U. after 13 cycles Convg = 0.3876D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000618453 0.002077675 -0.003592220 2 7 -0.006491358 -0.002053980 0.001813703 3 8 0.019681318 -0.002859205 0.007373276 4 16 -0.012305348 0.001936301 -0.007130462 5 6 -0.000603903 -0.000058746 0.000123670 6 1 -0.000072151 0.000002702 -0.000027134 7 1 0.000168274 -0.000046866 -0.000091210 8 1 -0.000057635 -0.000256835 0.000302727 9 1 0.000112924 0.000130387 -0.000216912 10 1 0.000143056 0.000147892 -0.000086982 11 1 -0.000220337 0.000024103 -0.000007488 12 7 0.000263154 0.000667395 0.001983050 13 1 0.000538203 0.000324297 -0.000595586 14 1 -0.000537743 -0.000035120 0.000151568 ------------------------------------------------------------------- Cartesian Forces: Max 0.019681318 RMS 0.004167429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 0.66945 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.939519 0.239968 -0.508076 2 7 0 2.763081 -0.323841 0.474616 3 8 0 0.873831 -0.364820 0.186021 4 16 0 -1.042618 0.108193 -0.532322 5 6 0 -1.785464 -1.286766 0.315086 6 1 0 -1.584788 -2.174562 -0.289132 7 1 0 -1.327867 -1.405982 1.299811 8 1 0 -2.861868 -1.131366 0.406256 9 1 0 2.086254 -0.186680 -1.508134 10 1 0 1.837825 1.335142 -0.566236 11 1 0 2.754032 0.326565 1.265215 12 7 0 -1.421159 1.358349 0.557837 13 1 0 -0.665661 1.454449 1.235450 14 1 0 -1.509658 2.230428 0.044297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.400650 0.000000 3 O 1.408272 1.911604 0.000000 4 S 2.985145 3.960293 2.100603 0.000000 5 C 4.109015 4.652089 2.817532 1.793273 0.000000 6 H 4.277690 4.786694 3.089619 2.358826 1.092489 7 H 4.080860 4.311361 2.678063 2.393909 1.092378 8 H 5.076403 5.683029 3.819887 2.393137 1.091378 9 H 1.097122 2.099573 2.090900 3.290744 4.418656 10 H 1.101422 2.166033 2.094050 3.131055 4.558437 11 H 1.953328 1.023795 2.275484 4.206349 4.910458 12 N 3.698797 4.510494 2.893880 1.701362 2.681096 13 H 3.361816 3.936681 2.604051 2.253779 3.100852 14 H 4.020431 4.996575 3.526531 2.248221 3.538368 6 7 8 9 10 6 H 0.000000 7 H 1.783665 0.000000 8 H 1.789624 1.796388 0.000000 9 H 4.349045 4.585573 5.388992 0.000000 10 H 4.910101 4.584484 5.395971 1.806884 0.000000 11 H 5.243757 4.434503 5.865296 2.898415 2.282734 12 N 3.636701 2.863696 2.880503 4.353998 3.447471 13 H 4.042136 2.936788 3.492467 4.218245 3.086705 14 H 4.418230 3.851343 3.641586 4.602503 3.518512 11 12 13 14 11 H 0.000000 12 N 4.358576 0.000000 13 H 3.601015 1.019397 0.000000 14 H 4.826426 1.015913 1.653275 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2493717 1.5516854 1.3888038 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 317.0503959254 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 317.0455136842 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.939519 0.239968 -0.508076 2 N 2 1.830 1.100 2.763081 -0.323841 0.474616 3 O 3 1.750 1.100 0.873831 -0.364820 0.186021 4 S 4 2.018 1.100 -1.042618 0.108193 -0.532322 5 C 5 1.925 1.100 -1.785464 -1.286766 0.315086 6 H 6 1.443 1.100 -1.584788 -2.174562 -0.289132 7 H 7 1.443 1.100 -1.327867 -1.405982 1.299811 8 H 8 1.443 1.100 -2.861868 -1.131366 0.406256 9 H 9 1.443 1.100 2.086254 -0.186680 -1.508134 10 H 10 1.443 1.100 1.837825 1.335142 -0.566236 11 H 11 1.443 1.100 2.754032 0.326565 1.265215 12 N 12 1.830 1.100 -1.421159 1.358349 0.557837 13 H 13 1.443 1.100 -0.665661 1.454449 1.235450 14 H 14 1.443 1.100 -1.509658 2.230428 0.044297 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00636 SCF Done: E(RwB97XD) = -663.670631043 A.U. after 13 cycles Convg = 0.3588D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000498410 0.002513434 -0.004284162 2 7 -0.007858234 -0.002404851 0.002088155 3 8 0.023032513 -0.003384817 0.008705912 4 16 -0.014317991 0.002225234 -0.008272243 5 6 -0.000742066 -0.000072239 0.000144017 6 1 -0.000086881 0.000003132 -0.000031191 7 1 0.000195572 -0.000053902 -0.000107811 8 1 -0.000070219 -0.000301707 0.000355710 9 1 0.000128669 0.000150311 -0.000260490 10 1 0.000159461 0.000178113 -0.000102021 11 1 -0.000251758 0.000031477 -0.000017105 12 7 0.000316672 0.000768398 0.002292404 13 1 0.000634093 0.000386826 -0.000690927 14 1 -0.000641421 -0.000039409 0.000179751 ------------------------------------------------------------------- Cartesian Forces: Max 0.023032513 RMS 0.004883081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 0.80335 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.939174 0.241962 -0.511449 2 7 0 2.757761 -0.325459 0.476013 3 8 0 0.887331 -0.366814 0.191141 4 16 0 -1.046804 0.108840 -0.534736 5 6 0 -1.786053 -1.286823 0.315195 6 1 0 -1.585607 -2.174532 -0.289419 7 1 0 -1.326040 -1.406491 1.298827 8 1 0 -2.862612 -1.134184 0.409588 9 1 0 2.087521 -0.185263 -1.510663 10 1 0 1.839372 1.336854 -0.567233 11 1 0 2.751694 0.326895 1.265023 12 7 0 -1.420975 1.358845 0.559340 13 1 0 -0.659293 1.458096 1.229484 14 1 0 -1.515723 2.230258 0.045845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.402544 0.000000 3 O 1.403786 1.892450 0.000000 4 S 2.989035 3.960422 2.119911 0.000000 5 C 4.110698 4.647185 2.829980 1.793529 0.000000 6 H 4.279348 4.782238 3.100678 2.358872 1.092595 7 H 4.081191 4.303846 2.684569 2.395027 1.092458 8 H 5.079295 5.678648 3.833882 2.394580 1.091416 9 H 1.096793 2.101370 2.090348 3.295895 4.421738 10 H 1.100845 2.166813 2.093799 3.136732 4.561366 11 H 1.955315 1.023787 2.260599 4.208951 4.908911 12 N 3.699274 4.506180 2.905469 1.702798 2.681874 13 H 3.355870 3.927473 2.607777 2.254579 3.104849 14 H 4.024949 4.997939 3.541266 2.248861 3.537723 6 7 8 9 10 6 H 0.000000 7 H 1.783196 0.000000 8 H 1.789324 1.796093 0.000000 9 H 4.352069 4.586615 5.393666 0.000000 10 H 4.912992 4.585625 5.400820 1.807893 0.000000 11 H 5.242672 4.430992 5.864039 2.899632 2.282435 12 N 3.637616 2.864077 2.883736 4.356459 3.449567 13 H 4.044887 2.941975 3.499536 4.213552 3.079970 14 H 4.418084 3.851218 3.642236 4.608777 3.525719 11 12 13 14 11 H 0.000000 12 N 4.355925 0.000000 13 H 3.593843 1.019364 0.000000 14 H 4.829082 1.015881 1.652485 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2344965 1.5495030 1.3874110 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.7933706264 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 316.7884890513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.939174 0.241962 -0.511449 2 N 2 1.830 1.100 2.757761 -0.325459 0.476013 3 O 3 1.750 1.100 0.887331 -0.366814 0.191141 4 S 4 2.018 1.100 -1.046804 0.108840 -0.534736 5 C 5 1.925 1.100 -1.786053 -1.286823 0.315195 6 H 6 1.443 1.100 -1.585607 -2.174532 -0.289419 7 H 7 1.443 1.100 -1.326040 -1.406491 1.298827 8 H 8 1.443 1.100 -2.862612 -1.134184 0.409588 9 H 9 1.443 1.100 2.087521 -0.185263 -1.510663 10 H 10 1.443 1.100 1.839372 1.336854 -0.567233 11 H 11 1.443 1.100 2.751694 0.326895 1.265023 12 N 12 1.830 1.100 -1.420975 1.358845 0.559340 13 H 13 1.443 1.100 -0.659293 1.458096 1.229484 14 H 14 1.443 1.100 -1.515723 2.230258 0.045845 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00638 SCF Done: E(RwB97XD) = -663.671714598 A.U. after 13 cycles Convg = 0.4827D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000331276 0.002949994 -0.004965857 2 7 -0.009236132 -0.002736291 0.002337651 3 8 0.026253124 -0.003909396 0.010005900 4 16 -0.016228914 0.002502439 -0.009345337 5 6 -0.000880798 -0.000086236 0.000162632 6 1 -0.000101974 0.000003446 -0.000035470 7 1 0.000221971 -0.000060081 -0.000123992 8 1 -0.000083423 -0.000344910 0.000406526 9 1 0.000141904 0.000168529 -0.000303548 10 1 0.000171171 0.000208808 -0.000115512 11 1 -0.000278539 0.000038732 -0.000028399 12 7 0.000374512 0.000861558 0.002577954 13 1 0.000720515 0.000447055 -0.000781777 14 1 -0.000742141 -0.000043647 0.000209229 ------------------------------------------------------------------- Cartesian Forces: Max 0.026253124 RMS 0.005572628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 0.93724 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.938995 0.244007 -0.514869 2 7 0 2.752290 -0.327066 0.477376 3 8 0 0.900794 -0.368830 0.196288 4 16 0 -1.050955 0.109477 -0.537122 5 6 0 -1.786663 -1.286882 0.315303 6 1 0 -1.586448 -2.174505 -0.289707 7 1 0 -1.324226 -1.406986 1.297833 8 1 0 -2.863363 -1.136999 0.412918 9 1 0 2.088722 -0.183879 -1.513216 10 1 0 1.840801 1.338587 -0.568206 11 1 0 2.749436 0.327251 1.264772 12 7 0 -1.420777 1.359333 0.560821 13 1 0 -0.653058 1.461774 1.223504 14 1 0 -1.521847 2.230073 0.047448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.404323 0.000000 3 O 1.399706 1.873177 0.000000 4 S 2.993057 3.960359 2.139156 0.000000 5 C 4.112582 4.642155 2.842430 1.793799 0.000000 6 H 4.281197 4.777666 3.111755 2.358928 1.092702 7 H 4.081701 4.296203 2.691075 2.396122 1.092538 8 H 5.082382 5.674126 3.847842 2.396060 1.091457 9 H 1.096450 2.103160 2.089925 3.300968 4.424783 10 H 1.100269 2.167592 2.093642 3.142280 4.564227 11 H 1.957260 1.023783 2.245811 4.211558 4.907455 12 N 3.699882 4.501710 2.917041 1.704226 2.682649 13 H 3.350169 3.918296 2.611654 2.255401 3.108859 14 H 4.029650 4.999204 3.556070 2.249530 3.537067 6 7 8 9 10 6 H 0.000000 7 H 1.782731 0.000000 8 H 1.789026 1.795804 0.000000 9 H 4.355048 4.587615 5.398294 0.000000 10 H 4.915832 4.586684 5.405579 1.808981 0.000000 11 H 5.241667 4.427572 5.862866 2.900865 2.282154 12 N 3.638524 2.864442 2.886971 4.358867 3.451525 13 H 4.047660 2.947164 3.506583 4.208939 3.073228 14 H 4.417935 3.851066 3.642856 4.615089 3.532871 11 12 13 14 11 H 0.000000 12 N 4.353323 0.000000 13 H 3.586894 1.019332 0.000000 14 H 4.831818 1.015851 1.651722 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2196428 1.5473208 1.3860134 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.5438876702 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 316.5390066208 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.938995 0.244007 -0.514869 2 N 2 1.830 1.100 2.752290 -0.327066 0.477376 3 O 3 1.750 1.100 0.900794 -0.368830 0.196288 4 S 4 2.018 1.100 -1.050955 0.109477 -0.537122 5 C 5 1.925 1.100 -1.786663 -1.286882 0.315303 6 H 6 1.443 1.100 -1.586448 -2.174505 -0.289707 7 H 7 1.443 1.100 -1.324226 -1.406986 1.297833 8 H 8 1.443 1.100 -2.863363 -1.136999 0.412918 9 H 9 1.443 1.100 2.088722 -0.183879 -1.513216 10 H 10 1.443 1.100 1.840801 1.338587 -0.568206 11 H 11 1.443 1.100 2.749436 0.327251 1.264772 12 N 12 1.830 1.100 -1.420777 1.359333 0.560821 13 H 13 1.443 1.100 -0.653058 1.461774 1.223504 14 H 14 1.443 1.100 -1.521847 2.230073 0.047448 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00639 SCF Done: E(RwB97XD) = -663.672939994 A.U. after 13 cycles Convg = 0.5236D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127166 0.003383361 -0.005630397 2 7 -0.010621436 -0.003048454 0.002559608 3 8 0.029338681 -0.004425143 0.011268212 4 16 -0.018034661 0.002770395 -0.010346322 5 6 -0.001015152 -0.000100230 0.000179693 6 1 -0.000116936 0.000003777 -0.000039812 7 1 0.000247081 -0.000064963 -0.000140228 8 1 -0.000095237 -0.000385002 0.000454809 9 1 0.000151936 0.000185263 -0.000344985 10 1 0.000177254 0.000237252 -0.000126835 11 1 -0.000301692 0.000045376 -0.000041848 12 7 0.000438513 0.000943834 0.002836171 13 1 0.000797793 0.000503207 -0.000867953 14 1 -0.000838977 -0.000048674 0.000239888 ------------------------------------------------------------------- Cartesian Forces: Max 0.029338681 RMS 0.006234607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 1.07114 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.938963 0.246098 -0.518327 2 7 0 2.746675 -0.328664 0.478705 3 8 0 0.914221 -0.370867 0.201462 4 16 0 -1.055071 0.110109 -0.539480 5 6 0 -1.787288 -1.286943 0.315410 6 1 0 -1.587307 -2.174479 -0.289995 7 1 0 -1.322423 -1.407461 1.296830 8 1 0 -2.864114 -1.139799 0.416238 9 1 0 2.089854 -0.182525 -1.515790 10 1 0 1.842103 1.340336 -0.569150 11 1 0 2.747257 0.327623 1.264460 12 7 0 -1.420564 1.359810 0.562276 13 1 0 -0.646965 1.465459 1.217527 14 1 0 -1.528009 2.229872 0.049107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.405996 0.000000 3 O 1.396007 1.853788 0.000000 4 S 2.997195 3.960113 2.158343 0.000000 5 C 4.114642 4.637001 2.854879 1.794082 0.000000 6 H 4.283212 4.772980 3.122850 2.358995 1.092807 7 H 4.082363 4.288437 2.697580 2.397192 1.092616 8 H 5.085633 5.669462 3.861762 2.397561 1.091500 9 H 1.096093 2.104943 2.089626 3.305960 4.427782 10 H 1.099691 2.168367 2.093567 3.147691 4.567003 11 H 1.959162 1.023779 2.231115 4.214168 4.906080 12 N 3.700605 4.497089 2.928592 1.705639 2.683418 13 H 3.344705 3.909160 2.615680 2.256235 3.112855 14 H 4.034505 5.000359 3.570931 2.250223 3.536401 6 7 8 9 10 6 H 0.000000 7 H 1.782272 0.000000 8 H 1.788733 1.795521 0.000000 9 H 4.357977 4.588565 5.402860 0.000000 10 H 4.918608 4.587646 5.410225 1.810142 0.000000 11 H 5.240734 4.424236 5.861766 2.902106 2.281889 12 N 3.639419 2.864784 2.890192 4.361214 3.453332 13 H 4.050434 2.952321 3.513571 4.204408 3.066485 14 H 4.417784 3.850879 3.643439 4.621417 3.539939 11 12 13 14 11 H 0.000000 12 N 4.350771 0.000000 13 H 3.580170 1.019298 0.000000 14 H 4.834619 1.015823 1.650991 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2048384 1.5451421 1.3846140 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.3024276008 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 316.2975469205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.938963 0.246098 -0.518327 2 N 2 1.830 1.100 2.746675 -0.328664 0.478705 3 O 3 1.750 1.100 0.914221 -0.370867 0.201462 4 S 4 2.018 1.100 -1.055071 0.110109 -0.539480 5 C 5 1.925 1.100 -1.787288 -1.286943 0.315410 6 H 6 1.443 1.100 -1.587307 -2.174479 -0.289995 7 H 7 1.443 1.100 -1.322423 -1.407461 1.296830 8 H 8 1.443 1.100 -2.864114 -1.139799 0.416238 9 H 9 1.443 1.100 2.089854 -0.182525 -1.515790 10 H 10 1.443 1.100 1.842103 1.340336 -0.569150 11 H 11 1.443 1.100 2.747257 0.327623 1.264460 12 N 12 1.830 1.100 -1.420564 1.359810 0.562276 13 H 13 1.443 1.100 -0.646965 1.465459 1.217527 14 H 14 1.443 1.100 -1.528009 2.229872 0.049107 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00641 SCF Done: E(RwB97XD) = -663.674301683 A.U. after 13 cycles Convg = 0.5208D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101848 0.003808310 -0.006275944 2 7 -0.012003121 -0.003340577 0.002755859 3 8 0.032269952 -0.004928380 0.012483022 4 16 -0.019719463 0.003026055 -0.011271225 5 6 -0.001142791 -0.000114514 0.000195054 6 1 -0.000131398 0.000004570 -0.000043955 7 1 0.000271082 -0.000069021 -0.000155709 8 1 -0.000105979 -0.000421756 0.000500451 9 1 0.000158975 0.000200499 -0.000385221 10 1 0.000178846 0.000265623 -0.000136862 11 1 -0.000319407 0.000051993 -0.000055557 12 7 0.000506328 0.001013601 0.003066126 13 1 0.000866364 0.000556700 -0.000947005 14 1 -0.000931233 -0.000053103 0.000270965 ------------------------------------------------------------------- Cartesian Forces: Max 0.032269952 RMS 0.006864672 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 1.20503 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.939062 0.248231 -0.521821 2 7 0 2.740921 -0.330252 0.480002 3 8 0 0.927617 -0.372923 0.206659 4 16 0 -1.059153 0.110735 -0.541809 5 6 0 -1.787924 -1.287006 0.315515 6 1 0 -1.588181 -2.174452 -0.290286 7 1 0 -1.320629 -1.407918 1.295818 8 1 0 -2.864860 -1.142577 0.419548 9 1 0 2.090916 -0.181199 -1.518384 10 1 0 1.843282 1.342103 -0.570069 11 1 0 2.745172 0.328010 1.264092 12 7 0 -1.420336 1.360275 0.563705 13 1 0 -0.641023 1.469150 1.211567 14 1 0 -1.534202 2.229659 0.050822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.407575 0.000000 3 O 1.392672 1.834287 0.000000 4 S 3.001433 3.959688 2.177472 0.000000 5 C 4.116856 4.631725 2.867326 1.794378 0.000000 6 H 4.285376 4.768181 3.133960 2.359071 1.092910 7 H 4.083163 4.280550 2.704087 2.398238 1.092693 8 H 5.089026 5.664655 3.875638 2.399078 1.091547 9 H 1.095723 2.106720 2.089450 3.310871 4.430734 10 H 1.099117 2.169141 2.093577 3.152966 4.569697 11 H 1.961036 1.023779 2.216524 4.216797 4.904797 12 N 3.701427 4.492321 2.940126 1.707034 2.684179 13 H 3.339478 3.900075 2.619867 2.257088 3.116839 14 H 4.039497 5.001401 3.585843 2.250938 3.535728 6 7 8 9 10 6 H 0.000000 7 H 1.781821 0.000000 8 H 1.788447 1.795245 0.000000 9 H 4.360854 4.589468 5.407361 0.000000 10 H 4.921319 4.588516 5.414756 1.811373 0.000000 11 H 5.239882 4.420994 5.860746 2.903363 2.281652 12 N 3.640298 2.865104 2.893389 4.363500 3.454993 13 H 4.053209 2.957444 3.520491 4.199973 3.059761 14 H 4.417631 3.850661 3.643979 4.627756 3.546922 11 12 13 14 11 H 0.000000 12 N 4.348284 0.000000 13 H 3.573693 1.019267 0.000000 14 H 4.837493 1.015797 1.650294 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1900865 1.5429691 1.3832147 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.0690466241 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 316.0641661513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.939062 0.248231 -0.521821 2 N 2 1.830 1.100 2.740921 -0.330252 0.480002 3 O 3 1.750 1.100 0.927617 -0.372923 0.206659 4 S 4 2.018 1.100 -1.059153 0.110735 -0.541809 5 C 5 1.925 1.100 -1.787924 -1.287006 0.315515 6 H 6 1.443 1.100 -1.588181 -2.174452 -0.290286 7 H 7 1.443 1.100 -1.320629 -1.407918 1.295818 8 H 8 1.443 1.100 -2.864860 -1.142577 0.419548 9 H 9 1.443 1.100 2.090916 -0.181199 -1.518384 10 H 10 1.443 1.100 1.843282 1.342103 -0.570069 11 H 11 1.443 1.100 2.745172 0.328010 1.264092 12 N 12 1.830 1.100 -1.420336 1.360275 0.563705 13 H 13 1.443 1.100 -0.641023 1.469150 1.211567 14 H 14 1.443 1.100 -1.534202 2.229659 0.050822 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00643 SCF Done: E(RwB97XD) = -663.675791568 A.U. after 13 cycles Convg = 0.4999D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346490 0.004217890 -0.006894266 2 7 -0.013361147 -0.003608370 0.002928203 3 8 0.034961017 -0.005393913 0.013622298 4 16 -0.021216746 0.003252710 -0.012099022 5 6 -0.001258679 -0.000127849 0.000209381 6 1 -0.000145399 0.000005201 -0.000048190 7 1 0.000293735 -0.000072114 -0.000170452 8 1 -0.000114814 -0.000454200 0.000542840 9 1 0.000162226 0.000214521 -0.000424073 10 1 0.000174992 0.000291849 -0.000145332 11 1 -0.000331665 0.000057755 -0.000071484 12 7 0.000582856 0.001068462 0.003267346 13 1 0.000925358 0.000606454 -0.001019633 14 1 -0.001018221 -0.000058395 0.000302383 ------------------------------------------------------------------- Cartesian Forces: Max 0.034961017 RMS 0.007444988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 1.33893 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.939278 0.250403 -0.525355 2 7 0 2.735021 -0.331831 0.481269 3 8 0 0.940975 -0.374992 0.211881 4 16 0 -1.063193 0.111354 -0.544111 5 6 0 -1.788567 -1.287071 0.315619 6 1 0 -1.589073 -2.174425 -0.290582 7 1 0 -1.318836 -1.408357 1.294796 8 1 0 -2.865596 -1.145327 0.422855 9 1 0 2.091905 -0.179893 -1.521008 10 1 0 1.844333 1.343887 -0.570964 11 1 0 2.743183 0.328410 1.263662 12 7 0 -1.420088 1.360725 0.565110 13 1 0 -0.635212 1.472851 1.205617 14 1 0 -1.540437 2.229427 0.052597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.409076 0.000000 3 O 1.389693 1.814671 0.000000 4 S 3.005748 3.959071 2.196531 0.000000 5 C 4.119211 4.626313 2.879766 1.794686 0.000000 6 H 4.287677 4.763265 3.145087 2.359155 1.093011 7 H 4.084084 4.272527 2.710589 2.399260 1.092769 8 H 5.092542 5.659691 3.889462 2.400610 1.091596 9 H 1.095342 2.108505 2.089403 3.315689 4.433633 10 H 1.098545 2.169919 2.093669 3.158096 4.572301 11 H 1.962888 1.023779 2.202038 4.219438 4.903603 12 N 3.702333 4.487394 2.951628 1.708412 2.684929 13 H 3.334463 3.891019 2.624196 2.257962 3.120817 14 H 4.044624 5.002334 3.600803 2.251679 3.535040 6 7 8 9 10 6 H 0.000000 7 H 1.781379 0.000000 8 H 1.788168 1.794974 0.000000 9 H 4.363680 4.590318 5.411791 0.000000 10 H 4.923964 4.589286 5.419161 1.812672 0.000000 11 H 5.239113 4.417842 5.859801 2.904638 2.281442 12 N 3.641160 2.865398 2.896554 4.365717 3.456501 13 H 4.055994 2.962542 3.527349 4.195618 3.053035 14 H 4.417471 3.850407 3.644462 4.634109 3.553827 11 12 13 14 11 H 0.000000 12 N 4.345857 0.000000 13 H 3.567446 1.019241 0.000000 14 H 4.840449 1.015774 1.649635 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1753851 1.5408118 1.3818251 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.8441247545 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 315.8392443115 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.939278 0.250403 -0.525355 2 N 2 1.830 1.100 2.735021 -0.331831 0.481269 3 O 3 1.750 1.100 0.940975 -0.374992 0.211881 4 S 4 2.018 1.100 -1.063193 0.111354 -0.544111 5 C 5 1.925 1.100 -1.788567 -1.287071 0.315619 6 H 6 1.443 1.100 -1.589073 -2.174425 -0.290582 7 H 7 1.443 1.100 -1.318836 -1.408357 1.294796 8 H 8 1.443 1.100 -2.865596 -1.145327 0.422855 9 H 9 1.443 1.100 2.091905 -0.179893 -1.521008 10 H 10 1.443 1.100 1.844333 1.343887 -0.570964 11 H 11 1.443 1.100 2.743183 0.328410 1.263662 12 N 12 1.830 1.100 -1.420088 1.360725 0.565110 13 H 13 1.443 1.100 -0.635212 1.472851 1.205617 14 H 14 1.443 1.100 -1.540437 2.229427 0.052597 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00645 SCF Done: E(RwB97XD) = -663.677399948 A.U. after 13 cycles Convg = 0.4703D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000599445 0.004603348 -0.007474213 2 7 -0.014688945 -0.003848793 0.003074672 3 8 0.037453151 -0.005826819 0.014693264 4 16 -0.022571492 0.003461873 -0.012843209 5 6 -0.001361678 -0.000141021 0.000222149 6 1 -0.000159384 0.000005559 -0.000052499 7 1 0.000315950 -0.000074118 -0.000184672 8 1 -0.000121108 -0.000481389 0.000581072 9 1 0.000161978 0.000226519 -0.000460207 10 1 0.000166983 0.000316642 -0.000152677 11 1 -0.000338101 0.000063007 -0.000089529 12 7 0.000668850 0.001108267 0.003438046 13 1 0.000973415 0.000652272 -0.001086366 14 1 -0.001099064 -0.000065346 0.000334170 ------------------------------------------------------------------- Cartesian Forces: Max 0.037453151 RMS 0.007983686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 1.47282 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.939598 0.252608 -0.528920 2 7 0 2.728984 -0.333399 0.482506 3 8 0 0.954302 -0.377073 0.217126 4 16 0 -1.067197 0.111968 -0.546387 5 6 0 -1.789213 -1.287138 0.315722 6 1 0 -1.589984 -2.174398 -0.290882 7 1 0 -1.317040 -1.408775 1.293763 8 1 0 -2.866315 -1.148036 0.426148 9 1 0 2.092817 -0.178613 -1.523651 10 1 0 1.845260 1.345685 -0.571838 11 1 0 2.741305 0.328822 1.263169 12 7 0 -1.419821 1.361158 0.566486 13 1 0 -0.629552 1.476551 1.199698 14 1 0 -1.546693 2.229175 0.054429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.410503 0.000000 3 O 1.387044 1.794946 0.000000 4 S 3.010133 3.958278 2.215530 0.000000 5 C 4.121683 4.620773 2.892199 1.795003 0.000000 6 H 4.290101 4.758244 3.156238 2.359249 1.093111 7 H 4.085102 4.264373 2.717085 2.400257 1.092844 8 H 5.096151 5.654572 3.903228 2.402136 1.091646 9 H 1.094951 2.110293 2.089475 3.320417 4.436471 10 H 1.097979 2.170698 2.093839 3.163085 4.574812 11 H 1.964720 1.023779 2.187663 4.222109 4.902507 12 N 3.703309 4.482316 2.963100 1.709768 2.685667 13 H 3.329668 3.882016 2.628681 2.258857 3.124773 14 H 4.049857 5.003144 3.615795 2.252435 3.534338 6 7 8 9 10 6 H 0.000000 7 H 1.780948 0.000000 8 H 1.787896 1.794713 0.000000 9 H 4.366451 4.591105 5.416132 0.000000 10 H 4.926542 4.589951 5.423426 1.814033 0.000000 11 H 5.238439 4.414786 5.858934 2.905924 2.281262 12 N 3.642004 2.865663 2.899671 4.367859 3.457857 13 H 4.058779 2.967591 3.534111 4.191359 3.046335 14 H 4.417303 3.850113 3.644877 4.640454 3.560633 11 12 13 14 11 H 0.000000 12 N 4.343506 0.000000 13 H 3.561458 1.019214 0.000000 14 H 4.843482 1.015752 1.649010 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1607576 1.5386683 1.3804439 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.6279590246 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 315.6230784347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.939598 0.252608 -0.528920 2 N 2 1.830 1.100 2.728984 -0.333399 0.482506 3 O 3 1.750 1.100 0.954302 -0.377073 0.217126 4 S 4 2.018 1.100 -1.067197 0.111968 -0.546387 5 C 5 1.925 1.100 -1.789213 -1.287138 0.315722 6 H 6 1.443 1.100 -1.589984 -2.174398 -0.290882 7 H 7 1.443 1.100 -1.317040 -1.408775 1.293763 8 H 8 1.443 1.100 -2.866315 -1.148036 0.426148 9 H 9 1.443 1.100 2.092817 -0.178613 -1.523651 10 H 10 1.443 1.100 1.845260 1.345685 -0.571838 11 H 11 1.443 1.100 2.741305 0.328822 1.263169 12 N 12 1.830 1.100 -1.419821 1.361158 0.566486 13 H 13 1.443 1.100 -0.629552 1.476551 1.199698 14 H 14 1.443 1.100 -1.546693 2.229175 0.054429 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00646 SCF Done: E(RwB97XD) = -663.679120057 A.U. after 12 cycles Convg = 0.9388D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000864561 0.004968970 -0.008020780 2 7 -0.015973631 -0.004065897 0.003201108 3 8 0.039807219 -0.006249528 0.015721148 4 16 -0.023859923 0.003679184 -0.013526282 5 6 -0.001451322 -0.000154326 0.000232047 6 1 -0.000173084 0.000005901 -0.000056813 7 1 0.000337487 -0.000074268 -0.000199058 8 1 -0.000126568 -0.000503550 0.000616247 9 1 0.000157195 0.000236556 -0.000494747 10 1 0.000154189 0.000339002 -0.000159002 11 1 -0.000338687 0.000068344 -0.000108537 12 7 0.000761185 0.001129056 0.003575307 13 1 0.001015589 0.000691895 -0.001145764 14 1 -0.001174211 -0.000071340 0.000365128 ------------------------------------------------------------------- Cartesian Forces: Max 0.039807219 RMS 0.008495024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 1.60672 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.940018 0.254838 -0.532507 2 7 0 2.722833 -0.334951 0.483715 3 8 0 0.967600 -0.379170 0.222394 4 16 0 -1.071174 0.112583 -0.548638 5 6 0 -1.789858 -1.287206 0.315823 6 1 0 -1.590910 -2.174371 -0.291187 7 1 0 -1.315237 -1.409165 1.292718 8 1 0 -2.867012 -1.150691 0.429423 9 1 0 2.093641 -0.177361 -1.526311 10 1 0 1.846053 1.347487 -0.572687 11 1 0 2.739550 0.329244 1.262613 12 7 0 -1.419532 1.361571 0.567829 13 1 0 -0.624039 1.480222 1.193816 14 1 0 -1.552954 2.228905 0.056317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.411863 0.000000 3 O 1.384715 1.775130 0.000000 4 S 3.014594 3.957339 2.234483 0.000000 5 C 4.124262 4.615122 2.904623 1.795330 0.000000 6 H 4.292638 4.753137 3.167410 2.359357 1.093207 7 H 4.086201 4.256105 2.723570 2.401224 1.092915 8 H 5.099839 5.649314 3.916933 2.403643 1.091698 9 H 1.094551 2.112089 2.089656 3.325052 4.439231 10 H 1.097418 2.171480 2.094082 3.167930 4.577216 11 H 1.966531 1.023776 2.173410 4.224830 4.901516 12 N 3.704345 4.477103 2.974543 1.711088 2.686386 13 H 3.325079 3.873068 2.633309 2.259759 3.128684 14 H 4.055182 5.003836 3.630816 2.253197 3.533624 6 7 8 9 10 6 H 0.000000 7 H 1.780531 0.000000 8 H 1.787634 1.794462 0.000000 9 H 4.369153 4.591810 5.420364 0.000000 10 H 4.929041 4.590493 5.427532 1.815450 0.000000 11 H 5.237868 4.411833 5.858153 2.907223 2.281115 12 N 3.642823 2.865890 2.902725 4.369910 3.459050 13 H 4.061542 2.972557 3.540753 4.187178 3.039657 14 H 4.417130 3.849773 3.645219 4.646771 3.567323 11 12 13 14 11 H 0.000000 12 N 4.341243 0.000000 13 H 3.555730 1.019190 0.000000 14 H 4.846591 1.015733 1.648427 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1462299 1.5365308 1.3790648 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.4204617491 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 315.4155808254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.940018 0.254838 -0.532507 2 N 2 1.830 1.100 2.722833 -0.334951 0.483715 3 O 3 1.750 1.100 0.967600 -0.379170 0.222394 4 S 4 2.018 1.100 -1.071174 0.112583 -0.548638 5 C 5 1.925 1.100 -1.789858 -1.287206 0.315823 6 H 6 1.443 1.100 -1.590910 -2.174371 -0.291187 7 H 7 1.443 1.100 -1.315237 -1.409165 1.292718 8 H 8 1.443 1.100 -2.867012 -1.150691 0.429423 9 H 9 1.443 1.100 2.093641 -0.177361 -1.526311 10 H 10 1.443 1.100 1.846053 1.347487 -0.572687 11 H 11 1.443 1.100 2.739550 0.329244 1.262613 12 N 12 1.830 1.100 -1.419532 1.361571 0.567829 13 H 13 1.443 1.100 -0.624039 1.480222 1.193816 14 H 14 1.443 1.100 -1.552954 2.228905 0.056317 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00648 SCF Done: E(RwB97XD) = -663.680943732 A.U. after 12 cycles Convg = 0.6987D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001139818 0.005305952 -0.008522174 2 7 -0.017164396 -0.004255071 0.003309711 3 8 0.041877528 -0.006640950 0.016654891 4 16 -0.024991013 0.003883527 -0.014115646 5 6 -0.001526750 -0.000167631 0.000239154 6 1 -0.000185981 0.000007018 -0.000060983 7 1 0.000358718 -0.000072619 -0.000212915 8 1 -0.000130170 -0.000521165 0.000647997 9 1 0.000149468 0.000244593 -0.000527289 10 1 0.000137209 0.000360144 -0.000164003 11 1 -0.000331377 0.000073926 -0.000127922 12 7 0.000859704 0.001133404 0.003681518 13 1 0.001049728 0.000726444 -0.001198600 14 1 -0.001242486 -0.000077573 0.000396261 ------------------------------------------------------------------- Cartesian Forces: Max 0.041877528 RMS 0.008949880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 1.74062 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.940535 0.257095 -0.536121 2 7 0 2.716568 -0.336492 0.484900 3 8 0 0.980862 -0.381282 0.227685 4 16 0 -1.075126 0.113200 -0.550866 5 6 0 -1.790500 -1.287277 0.315921 6 1 0 -1.591854 -2.174341 -0.291499 7 1 0 -1.313415 -1.409525 1.291656 8 1 0 -2.867688 -1.153296 0.432692 9 1 0 2.094379 -0.176133 -1.528994 10 1 0 1.846715 1.349300 -0.573518 11 1 0 2.737932 0.329679 1.261993 12 7 0 -1.419220 1.361963 0.569141 13 1 0 -0.618646 1.483880 1.187953 14 1 0 -1.559243 2.228614 0.058268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.413172 0.000000 3 O 1.382714 1.755232 0.000000 4 S 3.019128 3.956257 2.253384 0.000000 5 C 4.126946 4.609361 2.917029 1.795665 0.000000 6 H 4.295288 4.747945 3.178597 2.359475 1.093299 7 H 4.087368 4.247707 2.730023 2.402157 1.092984 8 H 5.103608 5.643918 3.930569 2.405135 1.091751 9 H 1.094145 2.113907 2.089959 3.329596 4.441919 10 H 1.096865 2.172277 2.094408 3.172635 4.579517 11 H 1.968330 1.023774 2.159295 4.227615 4.900643 12 N 3.705441 4.471754 2.985949 1.712374 2.687088 13 H 3.320668 3.864154 2.638062 2.260670 3.132569 14 H 4.060620 5.004433 3.645874 2.253973 3.532896 6 7 8 9 10 6 H 0.000000 7 H 1.780127 0.000000 8 H 1.787383 1.794224 0.000000 9 H 4.371790 4.592427 5.424497 0.000000 10 H 4.931464 4.590905 5.431486 1.816926 0.000000 11 H 5.237414 4.408982 5.857469 2.908542 2.281007 12 N 3.643618 2.866072 2.905719 4.371875 3.460081 13 H 4.064295 2.977457 3.547296 4.183055 3.032968 14 H 4.416946 3.849381 3.645482 4.653081 3.573919 11 12 13 14 11 H 0.000000 12 N 4.339075 0.000000 13 H 3.550251 1.019172 0.000000 14 H 4.849807 1.015717 1.647890 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1317813 1.5343992 1.3776886 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.2212077943 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 315.2163263406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.940535 0.257095 -0.536121 2 N 2 1.830 1.100 2.716568 -0.336492 0.484900 3 O 3 1.750 1.100 0.980862 -0.381282 0.227685 4 S 4 2.018 1.100 -1.075126 0.113200 -0.550866 5 C 5 1.925 1.100 -1.790500 -1.287277 0.315921 6 H 6 1.443 1.100 -1.591854 -2.174341 -0.291499 7 H 7 1.443 1.100 -1.313415 -1.409525 1.291656 8 H 8 1.443 1.100 -2.867688 -1.153296 0.432692 9 H 9 1.443 1.100 2.094379 -0.176133 -1.528994 10 H 10 1.443 1.100 1.846715 1.349300 -0.573518 11 H 11 1.443 1.100 2.737932 0.329679 1.261993 12 N 12 1.830 1.100 -1.419220 1.361963 0.569141 13 H 13 1.443 1.100 -0.618646 1.483880 1.187953 14 H 14 1.443 1.100 -1.559243 2.228614 0.058268 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00650 SCF Done: E(RwB97XD) = -663.682855766 A.U. after 12 cycles Convg = 0.6657D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001420161 0.005591482 -0.008940370 2 7 -0.018198923 -0.004402362 0.003392040 3 8 0.043529372 -0.006966685 0.017439632 4 16 -0.025895165 0.004055006 -0.014581443 5 6 -0.001583793 -0.000181284 0.000243621 6 1 -0.000198781 0.000007504 -0.000065522 7 1 0.000379547 -0.000069342 -0.000226329 8 1 -0.000130576 -0.000532168 0.000674934 9 1 0.000139036 0.000250659 -0.000556370 10 1 0.000117345 0.000378550 -0.000167282 11 1 -0.000316833 0.000078357 -0.000149571 12 7 0.000968992 0.001121558 0.003756111 13 1 0.001073026 0.000754655 -0.001246483 14 1 -0.001303408 -0.000085930 0.000427032 ------------------------------------------------------------------- Cartesian Forces: Max 0.043529372 RMS 0.009319943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 1.87451 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.941147 0.259376 -0.539756 2 7 0 2.710199 -0.338023 0.486066 3 8 0 0.994083 -0.383407 0.233001 4 16 0 -1.079055 0.113817 -0.553076 5 6 0 -1.791139 -1.287350 0.316017 6 1 0 -1.592827 -2.174311 -0.291823 7 1 0 -1.311557 -1.409854 1.290570 8 1 0 -2.868337 -1.155844 0.435964 9 1 0 2.095033 -0.174923 -1.531705 10 1 0 1.847252 1.351124 -0.574327 11 1 0 2.736459 0.330127 1.261301 12 7 0 -1.418880 1.362334 0.570427 13 1 0 -0.613348 1.487531 1.182083 14 1 0 -1.565587 2.228298 0.060290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.414439 0.000000 3 O 1.381034 1.735268 0.000000 4 S 3.023738 3.955050 2.272235 0.000000 5 C 4.129730 4.603496 2.929414 1.796011 0.000000 6 H 4.298055 4.742689 3.189809 2.359606 1.093387 7 H 4.088583 4.239171 2.736425 2.403052 1.093050 8 H 5.107447 5.638386 3.944128 2.406609 1.091805 9 H 1.093736 2.115758 2.090393 3.334055 4.444536 10 H 1.096324 2.173092 2.094821 3.177209 4.581719 11 H 1.970110 1.023769 2.145322 4.230473 4.899892 12 N 3.706590 4.466275 2.997308 1.713632 2.687774 13 H 3.316405 3.855262 2.642915 2.261581 3.136435 14 H 4.066189 5.004960 3.660976 2.254764 3.532146 6 7 8 9 10 6 H 0.000000 7 H 1.779740 0.000000 8 H 1.787141 1.794000 0.000000 9 H 4.374377 4.592945 5.428533 0.000000 10 H 4.933827 4.591179 5.435289 1.818457 0.000000 11 H 5.237091 4.406226 5.856879 2.909877 2.280933 12 N 3.644391 2.866208 2.908647 4.373751 3.460955 13 H 4.067046 2.982298 3.553744 4.178962 3.026242 14 H 4.416751 3.848931 3.645642 4.659405 3.580453 11 12 13 14 11 H 0.000000 12 N 4.337003 0.000000 13 H 3.545006 1.019156 0.000000 14 H 4.853152 1.015705 1.647397 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1174073 1.5322700 1.3763129 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 315.0299373639 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 315.0250551837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.941147 0.259376 -0.539756 2 N 2 1.830 1.100 2.710199 -0.338023 0.486066 3 O 3 1.750 1.100 0.994083 -0.383407 0.233001 4 S 4 2.018 1.100 -1.079055 0.113817 -0.553076 5 C 5 1.925 1.100 -1.791139 -1.287350 0.316017 6 H 6 1.443 1.100 -1.592827 -2.174311 -0.291823 7 H 7 1.443 1.100 -1.311557 -1.409854 1.290570 8 H 8 1.443 1.100 -2.868337 -1.155844 0.435964 9 H 9 1.443 1.100 2.095033 -0.174923 -1.531705 10 H 10 1.443 1.100 1.847252 1.351124 -0.574327 11 H 11 1.443 1.100 2.736459 0.330127 1.261301 12 N 12 1.830 1.100 -1.418880 1.362334 0.570427 13 H 13 1.443 1.100 -0.613348 1.487531 1.182083 14 H 14 1.443 1.100 -1.565587 2.228298 0.060290 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00651 SCF Done: E(RwB97XD) = -663.684838661 A.U. after 12 cycles Convg = 0.6421D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001694586 0.005811697 -0.009251044 2 7 -0.019048535 -0.004500954 0.003438815 3 8 0.044821225 -0.007233467 0.018082929 4 16 -0.026648358 0.004213406 -0.014946908 5 6 -0.001620870 -0.000196694 0.000244300 6 1 -0.000210659 0.000008535 -0.000070111 7 1 0.000399191 -0.000064227 -0.000239707 8 1 -0.000129289 -0.000536336 0.000697205 9 1 0.000125280 0.000254078 -0.000579463 10 1 0.000093224 0.000391346 -0.000167943 11 1 -0.000293313 0.000082536 -0.000170543 12 7 0.001085705 0.001089153 0.003792845 13 1 0.001088332 0.000776506 -0.001287209 14 1 -0.001356520 -0.000095580 0.000456835 ------------------------------------------------------------------- Cartesian Forces: Max 0.044821225 RMS 0.009615814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 2.00841 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.941847 0.261666 -0.543393 2 7 0 2.703756 -0.339536 0.487210 3 8 0 1.007272 -0.385544 0.238341 4 16 0 -1.082979 0.114441 -0.555273 5 6 0 -1.791771 -1.287428 0.316110 6 1 0 -1.593825 -2.174277 -0.292160 7 1 0 -1.309662 -1.410145 1.289456 8 1 0 -2.868956 -1.158328 0.439237 9 1 0 2.095598 -0.173737 -1.534428 10 1 0 1.847654 1.352945 -0.575109 11 1 0 2.735159 0.330585 1.260540 12 7 0 -1.418509 1.362680 0.571685 13 1 0 -0.608145 1.491164 1.176207 14 1 0 -1.571981 2.227952 0.062387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.415659 0.000000 3 O 1.379645 1.715258 0.000000 4 S 3.028431 3.953761 2.291060 0.000000 5 C 4.132595 4.597557 2.941782 1.796365 0.000000 6 H 4.300921 4.737393 3.201047 2.359750 1.093470 7 H 4.089817 4.230523 2.742779 2.403908 1.093111 8 H 5.111338 5.632747 3.957613 2.408050 1.091858 9 H 1.093328 2.117632 2.090939 3.338435 4.447071 10 H 1.095795 2.173919 2.095301 3.181650 4.583803 11 H 1.971869 1.023762 2.131508 4.233447 4.899287 12 N 3.707779 4.460688 3.008623 1.714851 2.688441 13 H 3.312273 3.846410 2.647867 2.262489 3.140272 14 H 4.071884 5.005437 3.676121 2.255562 3.531371 6 7 8 9 10 6 H 0.000000 7 H 1.779370 0.000000 8 H 1.786912 1.793790 0.000000 9 H 4.376898 4.593346 5.432455 0.000000 10 H 4.936105 4.591287 5.438916 1.820035 0.000000 11 H 5.236918 4.403584 5.856407 2.911224 2.280897 12 N 3.645137 2.866287 2.911498 4.375526 3.461654 13 H 4.069782 2.987064 3.560085 4.174885 3.019464 14 H 4.416538 3.848411 3.645690 4.665733 3.586913 11 12 13 14 11 H 0.000000 12 N 4.335054 0.000000 13 H 3.540020 1.019139 0.000000 14 H 4.856648 1.015694 1.646946 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1031427 1.5301297 1.3749268 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.8466124609 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 314.8417293617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.941847 0.261666 -0.543393 2 N 2 1.830 1.100 2.703756 -0.339536 0.487210 3 O 3 1.750 1.100 1.007272 -0.385544 0.238341 4 S 4 2.018 1.100 -1.082979 0.114441 -0.555273 5 C 5 1.925 1.100 -1.791771 -1.287428 0.316110 6 H 6 1.443 1.100 -1.593825 -2.174277 -0.292160 7 H 7 1.443 1.100 -1.309662 -1.410145 1.289456 8 H 8 1.443 1.100 -2.868956 -1.158328 0.439237 9 H 9 1.443 1.100 2.095598 -0.173737 -1.534428 10 H 10 1.443 1.100 1.847654 1.352945 -0.575109 11 H 11 1.443 1.100 2.735159 0.330585 1.260540 12 N 12 1.830 1.100 -1.418509 1.362680 0.571685 13 H 13 1.443 1.100 -0.608145 1.491164 1.176207 14 H 14 1.443 1.100 -1.571981 2.227952 0.062387 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00652 SCF Done: E(RwB97XD) = -663.686878860 A.U. after 12 cycles Convg = 0.7069D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001949745 0.005970669 -0.009461578 2 7 -0.019712818 -0.004553375 0.003455388 3 8 0.045872994 -0.007469674 0.018625119 4 16 -0.027356407 0.004381546 -0.015250699 5 6 -0.001639085 -0.000211588 0.000240307 6 1 -0.000222191 0.000009065 -0.000075081 7 1 0.000418345 -0.000056965 -0.000252526 8 1 -0.000125975 -0.000534839 0.000714817 9 1 0.000109381 0.000255365 -0.000596109 10 1 0.000067864 0.000400093 -0.000165595 11 1 -0.000261481 0.000084990 -0.000191732 12 7 0.001204256 0.001037938 0.003792462 13 1 0.001097867 0.000791510 -0.001319649 14 1 -0.001402494 -0.000104734 0.000484876 ------------------------------------------------------------------- Cartesian Forces: Max 0.045872994 RMS 0.009861844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 2.14231 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.942624 0.263954 -0.547009 2 7 0 2.697273 -0.341025 0.488328 3 8 0 1.020437 -0.387698 0.243703 4 16 0 -1.086917 0.115075 -0.557461 5 6 0 -1.792393 -1.287509 0.316198 6 1 0 -1.594851 -2.174242 -0.292512 7 1 0 -1.307725 -1.410393 1.288313 8 1 0 -2.869541 -1.160739 0.442506 9 1 0 2.096073 -0.172577 -1.537147 10 1 0 1.847927 1.354754 -0.575853 11 1 0 2.734052 0.331046 1.259711 12 7 0 -1.418107 1.362999 0.572908 13 1 0 -0.603041 1.494766 1.170328 14 1 0 -1.578420 2.227577 0.064558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.416834 0.000000 3 O 1.378516 1.695228 0.000000 4 S 3.033215 3.952441 2.309888 0.000000 5 C 4.135519 4.591575 2.954137 1.796724 0.000000 6 H 4.303870 4.732094 3.212319 2.359909 1.093548 7 H 4.091040 4.221792 2.749081 2.404722 1.093165 8 H 5.115254 5.627028 3.971025 2.409436 1.091912 9 H 1.092923 2.119520 2.091578 3.342747 4.449509 10 H 1.095282 2.174749 2.095841 3.185977 4.585764 11 H 1.973600 1.023750 2.117863 4.236574 4.898840 12 N 3.708993 4.455020 3.019903 1.716023 2.689085 13 H 3.308256 3.837620 2.652920 2.263390 3.144066 14 H 4.077693 5.005881 3.691315 2.256356 3.530571 6 7 8 9 10 6 H 0.000000 7 H 1.779021 0.000000 8 H 1.786694 1.793596 0.000000 9 H 4.379349 4.593610 5.436250 0.000000 10 H 4.938300 4.591218 5.442357 1.821648 0.000000 11 H 5.236913 4.401066 5.856065 2.912571 2.280896 12 N 3.645856 2.866302 2.914260 4.377190 3.462181 13 H 4.072494 2.991730 3.566294 4.170812 3.012639 14 H 4.416308 3.847814 3.645617 4.672055 3.593299 11 12 13 14 11 H 0.000000 12 N 4.333249 0.000000 13 H 3.535311 1.019120 0.000000 14 H 4.860311 1.015685 1.646542 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0890219 1.5279631 1.3735179 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.6710805978 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 314.6661963986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.942624 0.263954 -0.547009 2 N 2 1.830 1.100 2.697273 -0.341025 0.488328 3 O 3 1.750 1.100 1.020437 -0.387698 0.243703 4 S 4 2.018 1.100 -1.086917 0.115075 -0.557461 5 C 5 1.925 1.100 -1.792393 -1.287509 0.316198 6 H 6 1.443 1.100 -1.594851 -2.174242 -0.292512 7 H 7 1.443 1.100 -1.307725 -1.410393 1.288313 8 H 8 1.443 1.100 -2.869541 -1.160739 0.442506 9 H 9 1.443 1.100 2.096073 -0.172577 -1.537147 10 H 10 1.443 1.100 1.847927 1.354754 -0.575853 11 H 11 1.443 1.100 2.734052 0.331046 1.259711 12 N 12 1.830 1.100 -1.418107 1.362999 0.572908 13 H 13 1.443 1.100 -0.603041 1.494766 1.170328 14 H 14 1.443 1.100 -1.578420 2.227577 0.064558 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00654 SCF Done: E(RwB97XD) = -663.688964353 A.U. after 12 cycles Convg = 0.6870D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002181533 0.006078126 -0.009585102 2 7 -0.020147374 -0.004563345 0.003453509 3 8 0.046613649 -0.007673294 0.019056829 4 16 -0.027988837 0.004548652 -0.015489402 5 6 -0.001641859 -0.000226547 0.000231785 6 1 -0.000232677 0.000010065 -0.000080128 7 1 0.000437141 -0.000048189 -0.000264823 8 1 -0.000120659 -0.000528656 0.000728766 9 1 0.000092106 0.000254597 -0.000606992 10 1 0.000040551 0.000404412 -0.000159593 11 1 -0.000219103 0.000087229 -0.000210924 12 7 0.001323350 0.000970863 0.003759253 13 1 0.001103009 0.000799901 -0.001344925 14 1 -0.001440831 -0.000113815 0.000511746 ------------------------------------------------------------------- Cartesian Forces: Max 0.046613649 RMS 0.010045883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 2.27621 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.943473 0.266239 -0.550602 2 7 0 2.690781 -0.342489 0.489426 3 8 0 1.033574 -0.389874 0.249093 4 16 0 -1.090881 0.115724 -0.559646 5 6 0 -1.793004 -1.287594 0.316281 6 1 0 -1.595906 -2.174203 -0.292883 7 1 0 -1.305731 -1.410595 1.287132 8 1 0 -2.870090 -1.163077 0.445783 9 1 0 2.096460 -0.171440 -1.539861 10 1 0 1.848068 1.356548 -0.576550 11 1 0 2.733173 0.331514 1.258816 12 7 0 -1.417673 1.363289 0.574100 13 1 0 -0.598003 1.498340 1.164425 14 1 0 -1.584923 2.227170 0.066812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.417983 0.000000 3 O 1.377647 1.675213 0.000000 4 S 3.038098 3.951136 2.328733 0.000000 5 C 4.138496 4.585579 2.966473 1.797089 0.000000 6 H 4.306900 4.726825 3.223622 2.360081 1.093620 7 H 4.092232 4.212991 2.755312 2.405494 1.093214 8 H 5.119191 5.621259 3.984360 2.410769 1.091966 9 H 1.092521 2.121434 2.092319 3.347003 4.451853 10 H 1.094782 2.175591 2.096443 3.190196 4.587597 11 H 1.975318 1.023738 2.104418 4.239901 4.898588 12 N 3.710226 4.449297 3.031142 1.717146 2.689708 13 H 3.304314 3.828887 2.658049 2.264283 3.147826 14 H 4.083629 5.006336 3.706571 2.257151 3.529745 6 7 8 9 10 6 H 0.000000 7 H 1.778694 0.000000 8 H 1.786491 1.793420 0.000000 9 H 4.381733 4.593724 5.439922 0.000000 10 H 4.940408 4.590952 5.445612 1.823297 0.000000 11 H 5.237110 4.398691 5.855884 2.913926 2.280937 12 N 3.646544 2.866248 2.916935 4.378739 3.462529 13 H 4.075186 2.996304 3.572390 4.166708 3.005722 14 H 4.416060 3.847136 3.645414 4.678388 3.599629 11 12 13 14 11 H 0.000000 12 N 4.331618 0.000000 13 H 3.530881 1.019108 0.000000 14 H 4.864189 1.015679 1.646195 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0750332 1.5257556 1.3720746 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.5022441743 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 314.4973586901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.943473 0.266239 -0.550602 2 N 2 1.830 1.100 2.690781 -0.342489 0.489426 3 O 3 1.750 1.100 1.033574 -0.389874 0.249093 4 S 4 2.018 1.100 -1.090881 0.115724 -0.559646 5 C 5 1.925 1.100 -1.793004 -1.287594 0.316281 6 H 6 1.443 1.100 -1.595906 -2.174203 -0.292883 7 H 7 1.443 1.100 -1.305731 -1.410595 1.287132 8 H 8 1.443 1.100 -2.870090 -1.163077 0.445783 9 H 9 1.443 1.100 2.096460 -0.171440 -1.539861 10 H 10 1.443 1.100 1.848068 1.356548 -0.576550 11 H 11 1.443 1.100 2.733173 0.331514 1.258816 12 N 12 1.830 1.100 -1.417673 1.363289 0.574100 13 H 13 1.443 1.100 -0.598003 1.498340 1.164425 14 H 14 1.443 1.100 -1.584923 2.227170 0.066812 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00655 SCF Done: E(RwB97XD) = -663.691076900 A.U. after 12 cycles Convg = 0.6338D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002390678 0.006117825 -0.009598732 2 7 -0.020241856 -0.004516388 0.003437990 3 8 0.046836379 -0.007816344 0.019316856 4 16 -0.028451447 0.004686776 -0.015631138 5 6 -0.001626806 -0.000240156 0.000219573 6 1 -0.000242548 0.000010806 -0.000085489 7 1 0.000454618 -0.000038237 -0.000276718 8 1 -0.000112956 -0.000517359 0.000738678 9 1 0.000073224 0.000251810 -0.000611187 10 1 0.000011807 0.000404569 -0.000149802 11 1 -0.000165535 0.000089098 -0.000229208 12 7 0.001447016 0.000890940 0.003698012 13 1 0.001097819 0.000801817 -0.001366897 14 1 -0.001470393 -0.000125156 0.000538064 ------------------------------------------------------------------- Cartesian Forces: Max 0.046836379 RMS 0.010128093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 2.41010 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.944397 0.268521 -0.554171 2 7 0 2.684326 -0.343927 0.490512 3 8 0 1.046676 -0.392076 0.254522 4 16 0 -1.094891 0.116389 -0.561842 5 6 0 -1.793606 -1.287684 0.316358 6 1 0 -1.597005 -2.174161 -0.293279 7 1 0 -1.303661 -1.410750 1.285904 8 1 0 -2.870602 -1.165350 0.449093 9 1 0 2.096758 -0.170322 -1.542572 10 1 0 1.848080 1.358328 -0.577195 11 1 0 2.732559 0.331999 1.257854 12 7 0 -1.417199 1.363550 0.575267 13 1 0 -0.592994 1.501907 1.158452 14 1 0 -1.591538 2.226724 0.069168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.419137 0.000000 3 O 1.377054 1.655267 0.000000 4 S 3.043103 3.949914 2.347615 0.000000 5 C 4.141530 4.579616 2.978782 1.797459 0.000000 6 H 4.310022 4.721640 3.234959 2.360268 1.093687 7 H 4.093374 4.204142 2.761436 2.406222 1.093256 8 H 5.123158 5.615486 3.997609 2.412052 1.092018 9 H 1.092124 2.123395 2.093179 3.351218 4.454105 10 H 1.094297 2.176460 2.097121 3.194327 4.589302 11 H 1.977034 1.023726 2.091210 4.243484 4.898567 12 N 3.711475 4.443553 3.042331 1.718228 2.690309 13 H 3.300405 3.820219 2.663227 2.265165 3.151573 14 H 4.089737 5.006875 3.721914 2.257951 3.528881 6 7 8 9 10 6 H 0.000000 7 H 1.778388 0.000000 8 H 1.786299 1.793258 0.000000 9 H 4.384061 4.593668 5.443480 0.000000 10 H 4.942438 4.590468 5.448686 1.824984 0.000000 11 H 5.237554 4.396480 5.855900 2.915297 2.281022 12 N 3.647205 2.866119 2.919527 4.380171 3.462692 13 H 4.077872 3.000811 3.578401 4.162530 2.998654 14 H 4.415788 3.846367 3.645067 4.684770 3.605949 11 12 13 14 11 H 0.000000 12 N 4.330187 0.000000 13 H 3.526737 1.019099 0.000000 14 H 4.868345 1.015677 1.645901 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0611414 1.5234829 1.3705790 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.3380790684 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 314.3331921178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.944397 0.268521 -0.554171 2 N 2 1.830 1.100 2.684326 -0.343927 0.490512 3 O 3 1.750 1.100 1.046676 -0.392076 0.254522 4 S 4 2.018 1.100 -1.094891 0.116389 -0.561842 5 C 5 1.925 1.100 -1.793606 -1.287684 0.316358 6 H 6 1.443 1.100 -1.597005 -2.174161 -0.293279 7 H 7 1.443 1.100 -1.303661 -1.410750 1.285904 8 H 8 1.443 1.100 -2.870602 -1.165350 0.449093 9 H 9 1.443 1.100 2.096758 -0.170322 -1.542572 10 H 10 1.443 1.100 1.848080 1.358328 -0.577195 11 H 11 1.443 1.100 2.732559 0.331999 1.257854 12 N 12 1.830 1.100 -1.417199 1.363550 0.575267 13 H 13 1.443 1.100 -0.592994 1.501907 1.158452 14 H 14 1.443 1.100 -1.591538 2.226724 0.069168 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00656 SCF Done: E(RwB97XD) = -663.693191405 A.U. after 12 cycles Convg = 0.5658D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002574312 0.006062933 -0.009460884 2 7 -0.019902130 -0.004396311 0.003398222 3 8 0.046455376 -0.007891100 0.019364979 4 16 -0.028748567 0.004801509 -0.015667626 5 6 -0.001597390 -0.000253554 0.000203241 6 1 -0.000251677 0.000011688 -0.000090913 7 1 0.000471000 -0.000026707 -0.000288604 8 1 -0.000103056 -0.000500711 0.000744084 9 1 0.000052695 0.000245931 -0.000607210 10 1 -0.000018006 0.000398683 -0.000135951 11 1 -0.000099274 0.000092025 -0.000244066 12 7 0.001574012 0.000796038 0.003605763 13 1 0.001084171 0.000797729 -0.001384390 14 1 -0.001491467 -0.000138152 0.000563356 ------------------------------------------------------------------- Cartesian Forces: Max 0.046455376 RMS 0.010091471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 2.54400 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.945398 0.270790 -0.557700 2 7 0 2.677980 -0.345329 0.491594 3 8 0 1.059737 -0.394317 0.259999 4 16 0 -1.098980 0.117077 -0.564061 5 6 0 -1.794202 -1.287781 0.316429 6 1 0 -1.598156 -2.174115 -0.293704 7 1 0 -1.301494 -1.410853 1.284611 8 1 0 -2.871076 -1.167565 0.452459 9 1 0 2.096965 -0.169225 -1.545271 10 1 0 1.847955 1.360085 -0.577773 11 1 0 2.732268 0.332508 1.256826 12 7 0 -1.416679 1.363780 0.576412 13 1 0 -0.587980 1.505486 1.152363 14 1 0 -1.598316 2.226232 0.071648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.420315 0.000000 3 O 1.376733 1.635465 0.000000 4 S 3.048264 3.948881 2.366571 0.000000 5 C 4.144617 4.573763 2.991058 1.797838 0.000000 6 H 4.313239 4.716619 3.246331 2.360472 1.093748 7 H 4.094428 4.195287 2.767415 2.406901 1.093291 8 H 5.127155 5.609780 4.010766 2.413284 1.092069 9 H 1.091734 2.125420 2.094160 3.355414 4.456262 10 H 1.093829 2.177366 2.097874 3.198388 4.590870 11 H 1.978757 1.023714 2.078293 4.247412 4.898838 12 N 3.712735 4.437846 3.053466 1.719267 2.690890 13 H 3.296482 3.811644 2.668433 2.266035 3.155328 14 H 4.096064 5.007593 3.737378 2.258760 3.527970 6 7 8 9 10 6 H 0.000000 7 H 1.778105 0.000000 8 H 1.786121 1.793113 0.000000 9 H 4.386333 4.593408 5.446929 0.000000 10 H 4.944385 4.589727 5.451572 1.826704 0.000000 11 H 5.238309 4.394464 5.856167 2.916693 2.281157 12 N 3.647840 2.865903 2.922044 4.381476 3.462656 13 H 4.080567 3.005266 3.584355 4.158222 2.991369 14 H 4.415488 3.845487 3.644557 4.691240 3.612304 11 12 13 14 11 H 0.000000 12 N 4.329001 0.000000 13 H 3.522902 1.019089 0.000000 14 H 4.872863 1.015678 1.645660 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0473365 1.5211076 1.3690012 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.1762304388 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 314.1713418535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.945398 0.270790 -0.557700 2 N 2 1.830 1.100 2.677980 -0.345329 0.491594 3 O 3 1.750 1.100 1.059737 -0.394317 0.259999 4 S 4 2.018 1.100 -1.098980 0.117077 -0.564061 5 C 5 1.925 1.100 -1.794202 -1.287781 0.316429 6 H 6 1.443 1.100 -1.598156 -2.174115 -0.293704 7 H 7 1.443 1.100 -1.301494 -1.410853 1.284611 8 H 8 1.443 1.100 -2.871076 -1.167565 0.452459 9 H 9 1.443 1.100 2.096965 -0.169225 -1.545271 10 H 10 1.443 1.100 1.847955 1.360085 -0.577773 11 H 11 1.443 1.100 2.732268 0.332508 1.256826 12 N 12 1.830 1.100 -1.416679 1.363780 0.576412 13 H 13 1.443 1.100 -0.587980 1.505486 1.152363 14 H 14 1.443 1.100 -1.598316 2.226232 0.071648 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00657 SCF Done: E(RwB97XD) = -663.695281578 A.U. after 12 cycles Convg = 0.4874D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 5.22D-11 2.22D-07 XBig12= 9.14D-02 1.78D-01. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 5.22D-11 2.22D-07 XBig12= 1.47D-02 4.13D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 5.22D-11 2.22D-07 XBig12= 7.76D-04 4.38D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 5.22D-11 2.22D-07 XBig12= 1.02D-05 5.91D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 37 vectors produced by pass 4 Test12= 5.22D-11 2.22D-07 XBig12= 7.36D-08 5.00D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 10 vectors produced by pass 5 Test12= 5.22D-11 2.22D-07 XBig12= 3.16D-10 2.69D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 203 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002730688 0.005900986 -0.009155413 2 7 -0.019103195 -0.004199393 0.003327267 3 8 0.045478246 -0.007897825 0.019188667 4 16 -0.028900283 0.004901787 -0.015597668 5 6 -0.001561571 -0.000270177 0.000182692 6 1 -0.000258432 0.000013394 -0.000096827 7 1 0.000486190 -0.000012347 -0.000301430 8 1 -0.000091778 -0.000478994 0.000744998 9 1 0.000031481 0.000236728 -0.000592004 10 1 -0.000048635 0.000384409 -0.000117208 11 1 -0.000023775 0.000095525 -0.000256658 12 7 0.001701351 0.000691849 0.003483497 13 1 0.001063904 0.000786894 -0.001397953 14 1 -0.001504191 -0.000152835 0.000588040 ------------------------------------------------------------------- Cartesian Forces: Max 0.045478246 RMS 0.009937140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 2.67790 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.946483 0.273026 -0.561159 2 7 0 2.671832 -0.346684 0.492675 3 8 0 1.072751 -0.396606 0.265529 4 16 0 -1.103191 0.117797 -0.566321 5 6 0 -1.794796 -1.287887 0.316492 6 1 0 -1.599366 -2.174059 -0.294168 7 1 0 -1.299201 -1.410879 1.283225 8 1 0 -2.871504 -1.169717 0.455898 9 1 0 2.097064 -0.168157 -1.547940 10 1 0 1.847665 1.361800 -0.578264 11 1 0 2.732362 0.333041 1.255717 12 7 0 -1.416102 1.363976 0.577541 13 1 0 -0.582924 1.509113 1.146017 14 1 0 -1.605337 2.225647 0.074320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.421527 0.000000 3 O 1.376672 1.615905 0.000000 4 S 3.053626 3.948166 2.385646 0.000000 5 C 4.147757 4.568115 3.003300 1.798228 0.000000 6 H 4.316544 4.711853 3.257731 2.360691 1.093801 7 H 4.095333 4.186477 2.773196 2.407507 1.093304 8 H 5.131170 5.604223 4.023815 2.414447 1.092107 9 H 1.091354 2.127520 2.095251 3.359609 4.458305 10 H 1.093384 2.178321 2.098683 3.202380 4.592271 11 H 1.980467 1.023681 2.065712 4.251778 4.899461 12 N 3.713998 4.432241 3.064537 1.720261 2.691456 13 H 3.292455 3.803193 2.673628 2.266834 3.159106 14 H 4.102680 5.008601 3.752989 2.259558 3.526962 6 7 8 9 10 6 H 0.000000 7 H 1.777839 0.000000 8 H 1.785955 1.792976 0.000000 9 H 4.388528 4.592872 5.450244 0.000000 10 H 4.946214 4.588644 5.454230 1.828453 0.000000 11 H 5.239424 4.392666 5.856732 2.918099 2.281343 12 N 3.648446 2.865567 2.924482 4.382629 3.462378 13 H 4.083263 3.009689 3.590263 4.153670 2.983724 14 H 4.415114 3.844410 3.643800 4.697850 3.618745 11 12 13 14 11 H 0.000000 12 N 4.328106 0.000000 13 H 3.519418 1.019026 0.000000 14 H 4.877837 1.015637 1.645383 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0336466 1.5185864 1.3673064 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 314.0149513306 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 314.0100609569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.946483 0.273026 -0.561159 2 N 2 1.830 1.100 2.671832 -0.346684 0.492675 3 O 3 1.750 1.100 1.072751 -0.396606 0.265529 4 S 4 2.018 1.100 -1.103191 0.117797 -0.566321 5 C 5 1.925 1.100 -1.794796 -1.287887 0.316492 6 H 6 1.443 1.100 -1.599366 -2.174059 -0.294168 7 H 7 1.443 1.100 -1.299201 -1.410879 1.283225 8 H 8 1.443 1.100 -2.871504 -1.169717 0.455898 9 H 9 1.443 1.100 2.097064 -0.168157 -1.547940 10 H 10 1.443 1.100 1.847665 1.361800 -0.578264 11 H 11 1.443 1.100 2.732362 0.333041 1.255717 12 N 12 1.830 1.100 -1.416102 1.363976 0.577541 13 H 13 1.443 1.100 -0.582924 1.509113 1.146017 14 H 14 1.443 1.100 -1.605337 2.225647 0.074320 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00657 SCF Done: E(RwB97XD) = -663.697319868 A.U. after 11 cycles Convg = 0.9231D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002844792 0.005626298 -0.008685353 2 7 -0.017865826 -0.003936636 0.003210929 3 8 0.043834532 -0.007809914 0.018757078 4 16 -0.028820243 0.004964691 -0.015397514 5 6 -0.001502545 -0.000270065 0.000147447 6 1 -0.000268458 0.000011901 -0.000102577 7 1 0.000502605 -0.000000106 -0.000305018 8 1 -0.000086467 -0.000455691 0.000743939 9 1 0.000012424 0.000224967 -0.000565627 10 1 -0.000072276 0.000360964 -0.000094296 11 1 0.000067259 0.000112633 -0.000246575 12 7 0.001801004 0.000534888 0.003326251 13 1 0.001070588 0.000775390 -0.001379220 14 1 -0.001517389 -0.000139318 0.000590538 ------------------------------------------------------------------- Cartesian Forces: Max 0.043834532 RMS 0.009650884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 2.81180 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.947642 0.275224 -0.564544 2 7 0 2.665906 -0.347994 0.493756 3 8 0 1.085710 -0.398942 0.271112 4 16 0 -1.107530 0.118550 -0.568629 5 6 0 -1.795388 -1.287995 0.316544 6 1 0 -1.600672 -2.174005 -0.294673 7 1 0 -1.296758 -1.410859 1.281757 8 1 0 -2.871908 -1.171843 0.459462 9 1 0 2.097093 -0.167106 -1.550572 10 1 0 1.847281 1.363467 -0.578665 11 1 0 2.732875 0.333638 1.254578 12 7 0 -1.415467 1.364131 0.578660 13 1 0 -0.577732 1.512801 1.139491 14 1 0 -1.612643 2.225030 0.077132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.422781 0.000000 3 O 1.376862 1.596618 0.000000 4 S 3.059189 3.947803 2.404842 0.000000 5 C 4.150933 4.562692 3.015494 1.798624 0.000000 6 H 4.319964 4.707402 3.269191 2.360942 1.093853 7 H 4.096076 4.177719 2.778764 2.408075 1.093327 8 H 5.135236 5.598865 4.036779 2.415598 1.092159 9 H 1.090982 2.129683 2.096468 3.363841 4.460261 10 H 1.092952 2.179297 2.099571 3.206374 4.593549 11 H 1.982224 1.023698 2.053541 4.256649 4.900486 12 N 3.715257 4.426758 3.075531 1.721211 2.691991 13 H 3.288289 3.794829 2.678784 2.267663 3.162971 14 H 4.109637 5.009992 3.768814 2.260399 3.525912 6 7 8 9 10 6 H 0.000000 7 H 1.777607 0.000000 8 H 1.785801 1.792873 0.000000 9 H 4.390718 4.592084 5.453504 0.000000 10 H 4.948004 4.587269 5.456762 1.830209 0.000000 11 H 5.241000 4.391122 5.857668 2.919560 2.281580 12 N 3.649030 2.865136 2.926875 4.383651 3.461925 13 H 4.086046 3.014138 3.596248 4.148882 2.975744 14 H 4.414736 3.843252 3.642893 4.704666 3.625388 11 12 13 14 11 H 0.000000 12 N 4.327530 0.000000 13 H 3.516218 1.019035 0.000000 14 H 4.883367 1.015655 1.645270 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0200413 1.5159072 1.3654863 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.8517175317 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 313.8468252261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.947642 0.275224 -0.564544 2 N 2 1.830 1.100 2.665906 -0.347994 0.493756 3 O 3 1.750 1.100 1.085710 -0.398942 0.271112 4 S 4 2.018 1.100 -1.107530 0.118550 -0.568629 5 C 5 1.925 1.100 -1.795388 -1.287995 0.316544 6 H 6 1.443 1.100 -1.600672 -2.174005 -0.294673 7 H 7 1.443 1.100 -1.296758 -1.410859 1.281757 8 H 8 1.443 1.100 -2.871908 -1.171843 0.459462 9 H 9 1.443 1.100 2.097093 -0.167106 -1.550572 10 H 10 1.443 1.100 1.847281 1.363467 -0.578665 11 H 11 1.443 1.100 2.732875 0.333638 1.254578 12 N 12 1.830 1.100 -1.415467 1.364131 0.578660 13 H 13 1.443 1.100 -0.577732 1.512801 1.139491 14 H 14 1.443 1.100 -1.612643 2.225030 0.077132 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00657 SCF Done: E(RwB97XD) = -663.699276729 A.U. after 11 cycles Convg = 0.8649D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002933135 0.005243832 -0.008058239 2 7 -0.016137210 -0.003578529 0.003105117 3 8 0.041498124 -0.007621527 0.018071035 4 16 -0.028522679 0.004983234 -0.015074343 5 6 -0.001446441 -0.000279664 0.000119792 6 1 -0.000274990 0.000014255 -0.000107814 7 1 0.000512500 0.000015417 -0.000318977 8 1 -0.000068853 -0.000425481 0.000736501 9 1 -0.000007681 0.000206976 -0.000528043 10 1 -0.000099147 0.000331358 -0.000065663 11 1 0.000162795 0.000108491 -0.000258577 12 7 0.001938376 0.000416048 0.003154785 13 1 0.001021262 0.000752801 -0.001393552 14 1 -0.001509192 -0.000167212 0.000617977 ------------------------------------------------------------------- Cartesian Forces: Max 0.041498124 RMS 0.009232819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 2.94569 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.948903 0.277362 -0.567820 2 7 0 2.660361 -0.349237 0.494855 3 8 0 1.098578 -0.401341 0.276768 4 16 0 -1.112069 0.119348 -0.571014 5 6 0 -1.795991 -1.288114 0.316585 6 1 0 -1.602088 -2.173939 -0.295240 7 1 0 -1.294111 -1.410757 1.280146 8 1 0 -2.872266 -1.173929 0.463198 9 1 0 2.097027 -0.166096 -1.553141 10 1 0 1.846739 1.365060 -0.578934 11 1 0 2.733932 0.334299 1.253369 12 7 0 -1.414747 1.364243 0.579776 13 1 0 -0.572378 1.516601 1.132576 14 1 0 -1.620365 2.224309 0.080206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.424105 0.000000 3 O 1.377324 1.577796 0.000000 4 S 3.065050 3.948022 2.424214 0.000000 5 C 4.154169 4.557668 3.027620 1.799036 0.000000 6 H 4.323507 4.703430 3.280685 2.361215 1.093898 7 H 4.096568 4.169095 2.783999 2.408559 1.093332 8 H 5.139350 5.593843 4.049599 2.416703 1.092200 9 H 1.090620 2.131941 2.097810 3.368138 4.462106 10 H 1.092542 2.180325 2.100510 3.210360 4.594646 11 H 1.983996 1.023708 2.041886 4.262195 4.902039 12 N 3.716508 4.421507 3.086406 1.722120 2.692512 13 H 3.283888 3.786640 2.683841 2.268436 3.166939 14 H 4.117065 5.011955 3.784882 2.261264 3.524747 6 7 8 9 10 6 H 0.000000 7 H 1.777396 0.000000 8 H 1.785665 1.792781 0.000000 9 H 4.392858 4.590916 5.456668 0.000000 10 H 4.949687 4.585442 5.459076 1.831983 0.000000 11 H 5.243140 4.389882 5.859059 2.921051 2.281866 12 N 3.649587 2.864559 2.929210 4.384499 3.461199 13 H 4.088893 3.018626 3.602292 4.143702 2.967214 14 H 4.414281 3.841875 3.641698 4.711780 3.632298 11 12 13 14 11 H 0.000000 12 N 4.327361 0.000000 13 H 3.513419 1.019012 0.000000 14 H 4.889617 1.015658 1.645178 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0065317 1.5129929 1.3634797 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.6823847864 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 313.6774904236 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.948903 0.277362 -0.567820 2 N 2 1.830 1.100 2.660361 -0.349237 0.494855 3 O 3 1.750 1.100 1.098578 -0.401341 0.276768 4 S 4 2.018 1.100 -1.112069 0.119348 -0.571014 5 C 5 1.925 1.100 -1.795991 -1.288114 0.316585 6 H 6 1.443 1.100 -1.602088 -2.173939 -0.295240 7 H 7 1.443 1.100 -1.294111 -1.410757 1.280146 8 H 8 1.443 1.100 -2.872266 -1.173929 0.463198 9 H 9 1.443 1.100 2.097027 -0.166096 -1.553141 10 H 10 1.443 1.100 1.846739 1.365060 -0.578934 11 H 11 1.443 1.100 2.733932 0.334299 1.253369 12 N 12 1.830 1.100 -1.414747 1.364243 0.579776 13 H 13 1.443 1.100 -0.572378 1.516601 1.132576 14 H 14 1.443 1.100 -1.620365 2.224309 0.080206 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00657 SCF Done: E(RwB97XD) = -663.701125011 A.U. after 11 cycles Convg = 0.8074D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002982947 0.004744151 -0.007258685 2 7 -0.013925328 -0.003147034 0.002956347 3 8 0.038555270 -0.007351821 0.017157868 4 16 -0.028086863 0.004978764 -0.014658893 5 6 -0.001376580 -0.000281789 0.000083047 6 1 -0.000282240 0.000014590 -0.000113133 7 1 0.000520668 0.000028471 -0.000327237 8 1 -0.000055156 -0.000392100 0.000725711 9 1 -0.000024406 0.000184666 -0.000477747 10 1 -0.000119802 0.000291475 -0.000034862 11 1 0.000261861 0.000115165 -0.000252875 12 7 0.002060153 0.000272541 0.002952429 13 1 0.000984183 0.000729769 -0.001388188 14 1 -0.001494706 -0.000186848 0.000636218 ------------------------------------------------------------------- Cartesian Forces: Max 0.038555270 RMS 0.008705402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 3.07958 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.950278 0.279405 -0.570938 2 7 0 2.655356 -0.350388 0.495971 3 8 0 1.111321 -0.403819 0.282506 4 16 0 -1.116871 0.120206 -0.573504 5 6 0 -1.796606 -1.288243 0.316610 6 1 0 -1.603654 -2.173865 -0.295881 7 1 0 -1.291218 -1.410581 1.278370 8 1 0 -2.872579 -1.175987 0.467157 9 1 0 2.096875 -0.165147 -1.555605 10 1 0 1.846056 1.366544 -0.579049 11 1 0 2.735621 0.335053 1.252116 12 7 0 -1.413926 1.364302 0.580894 13 1 0 -0.566784 1.520560 1.125200 14 1 0 -1.628599 2.223469 0.083580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.425507 0.000000 3 O 1.378046 1.559637 0.000000 4 S 3.071279 3.949042 2.443807 0.000000 5 C 4.157450 4.553208 3.039638 1.799464 0.000000 6 H 4.327195 4.700134 3.292215 2.361523 1.093939 7 H 4.096741 4.160721 2.788818 2.408971 1.093328 8 H 5.143516 5.589321 4.062240 2.417768 1.092239 9 H 1.090269 2.134286 2.099270 3.372554 4.463824 10 H 1.092153 2.181396 2.101499 3.214394 4.595550 11 H 1.985797 1.023732 2.030869 4.268577 4.904217 12 N 3.717739 4.416609 3.097121 1.722977 2.693006 13 H 3.279169 3.778698 2.688755 2.269181 3.171065 14 H 4.125062 5.014686 3.801233 2.262154 3.523443 6 7 8 9 10 6 H 0.000000 7 H 1.777213 0.000000 8 H 1.785542 1.792708 0.000000 9 H 4.394971 4.589303 5.459748 0.000000 10 H 4.951280 4.583112 5.461184 1.833753 0.000000 11 H 5.245977 4.389005 5.860999 2.922584 2.282206 12 N 3.650117 2.863827 2.931497 4.385154 3.460196 13 H 4.091863 3.023219 3.608473 4.138043 2.958036 14 H 4.413747 3.840269 3.640181 4.719277 3.639591 11 12 13 14 11 H 0.000000 12 N 4.327660 0.000000 13 H 3.511042 1.018988 0.000000 14 H 4.896735 1.015664 1.645145 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9931517 1.5097734 1.3612310 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.5021276121 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 313.4972311099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.950278 0.279405 -0.570938 2 N 2 1.830 1.100 2.655356 -0.350388 0.495971 3 O 3 1.750 1.100 1.111321 -0.403819 0.282506 4 S 4 2.018 1.100 -1.116871 0.120206 -0.573504 5 C 5 1.925 1.100 -1.796606 -1.288243 0.316610 6 H 6 1.443 1.100 -1.603654 -2.173865 -0.295881 7 H 7 1.443 1.100 -1.291218 -1.410581 1.278370 8 H 8 1.443 1.100 -2.872579 -1.175987 0.467157 9 H 9 1.443 1.100 2.096875 -0.165147 -1.555605 10 H 10 1.443 1.100 1.846056 1.366544 -0.579049 11 H 11 1.443 1.100 2.735621 0.335053 1.252116 12 N 12 1.830 1.100 -1.413926 1.364302 0.580894 13 H 13 1.443 1.100 -0.566784 1.520560 1.125200 14 H 14 1.443 1.100 -1.628599 2.223469 0.083580 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00657 SCF Done: E(RwB97XD) = -663.702842489 A.U. after 11 cycles Convg = 0.7894D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002993319 0.004134705 -0.006297612 2 7 -0.011267207 -0.002639606 0.002771396 3 8 0.035104034 -0.007019298 0.016053298 4 16 -0.027559609 0.004963734 -0.014173026 5 6 -0.001300957 -0.000281774 0.000042613 6 1 -0.000288524 0.000015268 -0.000118204 7 1 0.000525128 0.000040352 -0.000334816 8 1 -0.000039760 -0.000355770 0.000711347 9 1 -0.000036878 0.000156821 -0.000415763 10 1 -0.000135081 0.000243709 -0.000002512 11 1 0.000358861 0.000123089 -0.000240835 12 7 0.002178607 0.000125338 0.002729850 13 1 0.000938008 0.000703101 -0.001379249 14 1 -0.001469942 -0.000209668 0.000653514 ------------------------------------------------------------------- Cartesian Forces: Max 0.035104034 RMS 0.008096335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13388 NET REACTION COORDINATE UP TO THIS POINT = 3.21346 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.951776 0.281305 -0.573824 2 7 0 2.651113 -0.351412 0.497102 3 8 0 1.123870 -0.406394 0.288332 4 16 0 -1.122016 0.121141 -0.576129 5 6 0 -1.797238 -1.288382 0.316615 6 1 0 -1.605405 -2.173780 -0.296615 7 1 0 -1.288028 -1.410321 1.276391 8 1 0 -2.872842 -1.178020 0.471402 9 1 0 2.096649 -0.164292 -1.557904 10 1 0 1.845232 1.367871 -0.578978 11 1 0 2.738043 0.335930 1.250837 12 7 0 -1.412984 1.364298 0.582016 13 1 0 -0.560880 1.524728 1.117237 14 1 0 -1.637467 2.222481 0.087326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.426985 0.000000 3 O 1.379010 1.542426 0.000000 4 S 3.077963 3.951157 2.463654 0.000000 5 C 4.160758 4.549540 3.051488 1.799909 0.000000 6 H 4.331030 4.697761 3.303749 2.361875 1.093975 7 H 4.096489 4.152760 2.793096 2.409308 1.093313 8 H 5.147724 5.585519 4.074633 2.418787 1.092274 9 H 1.089935 2.136702 2.100833 3.377153 4.465396 10 H 1.091790 2.182506 2.102524 3.218526 4.596233 11 H 1.987609 1.023774 2.020647 4.275979 4.907131 12 N 3.718931 4.412228 3.107608 1.723775 2.693473 13 H 3.274023 3.771123 2.693455 2.269895 3.175400 14 H 4.133757 5.018442 3.817901 2.263072 3.521968 6 7 8 9 10 6 H 0.000000 7 H 1.777061 0.000000 8 H 1.785437 1.792653 0.000000 9 H 4.397055 4.587140 5.462744 0.000000 10 H 4.952768 4.580182 5.463065 1.835492 0.000000 11 H 5.249647 4.388541 5.863582 2.924147 2.282595 12 N 3.650617 2.862915 2.933735 4.385586 3.458886 13 H 4.094993 3.027967 3.614847 4.131783 2.948072 14 H 4.413111 3.838390 3.638279 4.727271 3.647398 11 12 13 14 11 H 0.000000 12 N 4.328497 0.000000 13 H 3.509128 1.018961 0.000000 14 H 4.904888 1.015672 1.645180 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9799726 1.5061608 1.3586689 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.3051160710 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 313.3002174006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.951776 0.281305 -0.573824 2 N 2 1.830 1.100 2.651113 -0.351412 0.497102 3 O 3 1.750 1.100 1.123870 -0.406394 0.288332 4 S 4 2.018 1.100 -1.122016 0.121141 -0.576129 5 C 5 1.925 1.100 -1.797238 -1.288382 0.316615 6 H 6 1.443 1.100 -1.605405 -2.173780 -0.296615 7 H 7 1.443 1.100 -1.288028 -1.410321 1.276391 8 H 8 1.443 1.100 -2.872842 -1.178020 0.471402 9 H 9 1.443 1.100 2.096649 -0.164292 -1.557904 10 H 10 1.443 1.100 1.845232 1.367871 -0.578978 11 H 11 1.443 1.100 2.738043 0.335930 1.250837 12 N 12 1.830 1.100 -1.412984 1.364298 0.582016 13 H 13 1.443 1.100 -0.560880 1.524728 1.117237 14 H 14 1.443 1.100 -1.637467 2.222481 0.087326 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00657 SCF Done: E(RwB97XD) = -663.704412944 A.U. after 11 cycles Convg = 0.7796D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002963298 0.003430027 -0.005194969 2 7 -0.008257149 -0.002070406 0.002543892 3 8 0.031237696 -0.006622215 0.014779746 4 16 -0.026928450 0.004929862 -0.013613039 5 6 -0.001219500 -0.000277645 -0.000001967 6 1 -0.000294272 0.000015887 -0.000123261 7 1 0.000525747 0.000051223 -0.000341903 8 1 -0.000024084 -0.000318285 0.000693475 9 1 -0.000044887 0.000123869 -0.000342045 10 1 -0.000144120 0.000188551 0.000029825 11 1 0.000448562 0.000132143 -0.000221692 12 7 0.002290390 -0.000018581 0.002489154 13 1 0.000881311 0.000671827 -0.001368106 14 1 -0.001434540 -0.000236257 0.000670890 ------------------------------------------------------------------- Cartesian Forces: Max 0.031237696 RMS 0.007431482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13386 NET REACTION COORDINATE UP TO THIS POINT = 3.34732 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.953412 0.282996 -0.576377 2 7 0 2.647905 -0.352265 0.498240 3 8 0 1.136117 -0.409073 0.294237 4 16 0 -1.127584 0.122169 -0.578919 5 6 0 -1.797895 -1.288532 0.316593 6 1 0 -1.607389 -2.173680 -0.297467 7 1 0 -1.284477 -1.409967 1.274158 8 1 0 -2.873047 -1.180035 0.476001 9 1 0 2.096364 -0.163578 -1.559950 10 1 0 1.844277 1.368980 -0.578688 11 1 0 2.741307 0.336960 1.249557 12 7 0 -1.411893 1.364216 0.583142 13 1 0 -0.554590 1.529150 1.108545 14 1 0 -1.647109 2.221312 0.091533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.428523 0.000000 3 O 1.380181 1.526548 0.000000 4 S 3.085192 3.954703 2.483739 0.000000 5 C 4.164061 4.546947 3.063066 1.800372 0.000000 6 H 4.335015 4.696619 3.315234 2.362277 1.094006 7 H 4.095672 4.145408 2.796660 2.409555 1.093287 8 H 5.151958 5.582706 4.086663 2.419759 1.092307 9 H 1.089624 2.139147 2.102463 3.381998 4.466787 10 H 1.091457 2.183638 2.103560 3.222809 4.596664 11 H 1.989403 1.023832 2.011427 4.284598 4.910906 12 N 3.720054 4.408568 3.117752 1.724500 2.693905 13 H 3.268323 3.764062 2.697832 2.270562 3.179989 14 H 4.143299 5.023529 3.834887 2.264026 3.520284 6 7 8 9 10 6 H 0.000000 7 H 1.776946 0.000000 8 H 1.785350 1.792618 0.000000 9 H 4.399109 4.584293 5.465650 0.000000 10 H 4.954143 4.576537 5.464705 1.837160 0.000000 11 H 5.254308 4.388541 5.866910 2.925717 2.283026 12 N 3.651083 2.861789 2.935927 4.385757 3.457241 13 H 4.098317 3.032915 3.621469 4.124773 2.937171 14 H 4.412353 3.836182 3.635918 4.735893 3.655878 11 12 13 14 11 H 0.000000 12 N 4.329946 0.000000 13 H 3.507725 1.018931 0.000000 14 H 4.914264 1.015686 1.645297 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9671350 1.5020632 1.3557176 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 313.0851655475 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 313.0802647471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.953412 0.282996 -0.576377 2 N 2 1.830 1.100 2.647905 -0.352265 0.498240 3 O 3 1.750 1.100 1.136117 -0.409073 0.294237 4 S 4 2.018 1.100 -1.127584 0.122169 -0.578919 5 C 5 1.925 1.100 -1.797895 -1.288532 0.316593 6 H 6 1.443 1.100 -1.607389 -2.173680 -0.297467 7 H 7 1.443 1.100 -1.284477 -1.409967 1.274158 8 H 8 1.443 1.100 -2.873047 -1.180035 0.476001 9 H 9 1.443 1.100 2.096364 -0.163578 -1.559950 10 H 10 1.443 1.100 1.844277 1.368980 -0.578688 11 H 11 1.443 1.100 2.741307 0.336960 1.249557 12 N 12 1.830 1.100 -1.411893 1.364216 0.583142 13 H 13 1.443 1.100 -0.554590 1.529150 1.108545 14 H 14 1.443 1.100 -1.647109 2.221312 0.091533 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00656 SCF Done: E(RwB97XD) = -663.705827447 A.U. after 11 cycles Convg = 0.7748D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002889477 0.002652918 -0.003985566 2 7 -0.005052079 -0.001460165 0.002268920 3 8 0.027097700 -0.006156151 0.013373188 4 16 -0.026164068 0.004863531 -0.012977956 5 6 -0.001137770 -0.000269192 -0.000050213 6 1 -0.000298886 0.000016719 -0.000127955 7 1 0.000522393 0.000059212 -0.000347813 8 1 -0.000006958 -0.000280623 0.000672342 9 1 -0.000046822 0.000086848 -0.000258811 10 1 -0.000145080 0.000128399 0.000060172 11 1 0.000524160 0.000141867 -0.000195937 12 7 0.002391237 -0.000151403 0.002233743 13 1 0.000812874 0.000638017 -0.001353875 14 1 -0.001386178 -0.000269977 0.000689763 ------------------------------------------------------------------- Cartesian Forces: Max 0.027097700 RMS 0.006744834 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13383 NET REACTION COORDINATE UP TO THIS POINT = 3.48114 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.955193 0.284393 -0.578466 2 7 0 2.646038 -0.352888 0.499363 3 8 0 1.147891 -0.411851 0.300187 4 16 0 -1.133641 0.123304 -0.581896 5 6 0 -1.798582 -1.288695 0.316534 6 1 0 -1.609656 -2.173562 -0.298465 7 1 0 -1.280506 -1.409522 1.271622 8 1 0 -2.873184 -1.182030 0.481021 9 1 0 2.096051 -0.163067 -1.561629 10 1 0 1.843222 1.369793 -0.578146 11 1 0 2.745496 0.338172 1.248310 12 7 0 -1.410626 1.364044 0.584267 13 1 0 -0.547865 1.533869 1.099004 14 1 0 -1.657626 2.219919 0.096287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.430073 0.000000 3 O 1.381493 1.512479 0.000000 4 S 3.093034 3.960032 2.503967 0.000000 5 C 4.167308 4.545746 3.074219 1.800851 0.000000 6 H 4.339135 4.697054 3.326571 2.362735 1.094033 7 H 4.094132 4.138914 2.799311 2.409700 1.093249 8 H 5.156174 5.581185 4.098161 2.420681 1.092338 9 H 1.089344 2.141542 2.104105 3.387151 4.467963 10 H 1.091160 2.184758 2.104569 3.227299 4.596819 11 H 1.991126 1.023903 2.003450 4.294593 4.915643 12 N 3.721066 4.405858 3.127381 1.725135 2.694292 13 H 3.261961 3.757717 2.701763 2.271178 3.184873 14 H 4.153795 5.030242 3.852106 2.265014 3.518345 6 7 8 9 10 6 H 0.000000 7 H 1.776871 0.000000 8 H 1.785284 1.792603 0.000000 9 H 4.401128 4.580621 5.468454 0.000000 10 H 4.955396 4.572079 5.466088 1.838701 0.000000 11 H 5.260102 4.389040 5.871057 2.927247 2.283480 12 N 3.651504 2.860429 2.938065 4.385626 3.455251 13 H 4.101873 3.038109 3.628377 4.116897 2.925243 14 H 4.411441 3.833598 3.633023 4.745250 3.665175 11 12 13 14 11 H 0.000000 12 N 4.332057 0.000000 13 H 3.506880 1.018897 0.000000 14 H 4.924999 1.015705 1.645502 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9548658 1.4974011 1.3523091 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 312.8366529652 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 312.8317501743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.955193 0.284393 -0.578466 2 N 2 1.830 1.100 2.646038 -0.352888 0.499363 3 O 3 1.750 1.100 1.147891 -0.411851 0.300187 4 S 4 2.018 1.100 -1.133641 0.123304 -0.581896 5 C 5 1.925 1.100 -1.798582 -1.288695 0.316534 6 H 6 1.443 1.100 -1.609656 -2.173562 -0.298465 7 H 7 1.443 1.100 -1.280506 -1.409522 1.271622 8 H 8 1.443 1.100 -2.873184 -1.182030 0.481021 9 H 9 1.443 1.100 2.096051 -0.163067 -1.561629 10 H 10 1.443 1.100 1.843222 1.369793 -0.578146 11 H 11 1.443 1.100 2.745496 0.338172 1.248310 12 N 12 1.830 1.100 -1.410626 1.364044 0.584267 13 H 13 1.443 1.100 -0.547865 1.533869 1.099004 14 H 14 1.443 1.100 -1.657626 2.219919 0.096287 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00656 SCF Done: E(RwB97XD) = -663.707086349 A.U. after 11 cycles Convg = 0.7718D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002777279 0.001842553 -0.002730775 2 7 -0.001877765 -0.000837576 0.001947584 3 8 0.022876267 -0.005622376 0.011893787 4 16 -0.025236723 0.004749335 -0.012271761 5 6 -0.001054133 -0.000255768 -0.000100041 6 1 -0.000302669 0.000017810 -0.000132158 7 1 0.000513645 0.000062016 -0.000351902 8 1 0.000011321 -0.000243449 0.000648591 9 1 -0.000042350 0.000047227 -0.000169901 10 1 -0.000137158 0.000067181 0.000086485 11 1 0.000579793 0.000151948 -0.000164517 12 7 0.002484607 -0.000272004 0.001971418 13 1 0.000731999 0.000602933 -0.001336029 14 1 -0.001324113 -0.000309829 0.000709219 ------------------------------------------------------------------- Cartesian Forces: Max 0.025236723 RMS 0.006076527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13378 NET REACTION COORDINATE UP TO THIS POINT = 3.61493 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.957113 0.285402 -0.579946 2 7 0 2.645796 -0.353217 0.500433 3 8 0 1.158965 -0.414692 0.306118 4 16 0 -1.140210 0.124549 -0.585061 5 6 0 -1.799298 -1.288867 0.316430 6 1 0 -1.612249 -2.173420 -0.299635 7 1 0 -1.276088 -1.409012 1.268748 8 1 0 -2.873235 -1.183984 0.486501 9 1 0 2.095756 -0.162837 -1.562803 10 1 0 1.842123 1.370230 -0.577332 11 1 0 2.750633 0.339587 1.247140 12 7 0 -1.409155 1.363761 0.585378 13 1 0 -0.540707 1.538901 1.088561 14 1 0 -1.669035 2.218262 0.101653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431550 0.000000 3 O 1.382852 1.500734 0.000000 4 S 3.101502 3.967417 2.524121 0.000000 5 C 4.170424 4.546224 3.084738 1.801340 0.000000 6 H 4.343354 4.699382 3.337617 2.363249 1.094055 7 H 4.091736 4.133544 2.800860 2.409747 1.093203 8 H 5.160297 5.581225 4.108891 2.421544 1.092367 9 H 1.089104 2.143765 2.105676 3.392647 4.468882 10 H 1.090909 2.185803 2.105500 3.232041 4.596688 11 H 1.992699 1.023982 1.996964 4.306026 4.921377 12 N 3.721909 4.404300 3.136259 1.725661 2.694620 13 H 3.254886 3.752306 2.705111 2.271741 3.190064 14 H 4.165271 5.038779 3.869346 2.266024 3.516113 6 7 8 9 10 6 H 0.000000 7 H 1.776837 0.000000 8 H 1.785238 1.792603 0.000000 9 H 4.403106 4.576021 5.471130 0.000000 10 H 4.956536 4.566775 5.467206 1.840048 0.000000 11 H 5.267111 4.390051 5.876030 2.928663 2.283925 12 N 3.651868 2.858841 2.940121 4.385156 3.452933 13 H 4.105681 3.043590 3.635556 4.108111 2.912306 14 H 4.410343 3.830618 3.629530 4.755386 3.675379 11 12 13 14 11 H 0.000000 12 N 4.334824 0.000000 13 H 3.506625 1.018857 0.000000 14 H 4.937107 1.015726 1.645796 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9434861 1.4921422 1.3484124 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 312.5566546311 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 312.5517501105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.957113 0.285402 -0.579946 2 N 2 1.830 1.100 2.645796 -0.353217 0.500433 3 O 3 1.750 1.100 1.158965 -0.414692 0.306118 4 S 4 2.018 1.100 -1.140210 0.124549 -0.585061 5 C 5 1.925 1.100 -1.799298 -1.288867 0.316430 6 H 6 1.443 1.100 -1.612249 -2.173420 -0.299635 7 H 7 1.443 1.100 -1.276088 -1.409012 1.268748 8 H 8 1.443 1.100 -2.873235 -1.183984 0.486501 9 H 9 1.443 1.100 2.095756 -0.162837 -1.562803 10 H 10 1.443 1.100 1.842123 1.370230 -0.577332 11 H 11 1.443 1.100 2.750633 0.339587 1.247140 12 N 12 1.830 1.100 -1.409155 1.363761 0.585378 13 H 13 1.443 1.100 -0.540707 1.538901 1.088561 14 H 14 1.443 1.100 -1.669035 2.218262 0.101653 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00655 SCF Done: E(RwB97XD) = -663.708202142 A.U. after 11 cycles Convg = 0.7535D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002634752 0.001055175 -0.001514247 2 7 0.000985534 -0.000245530 0.001590313 3 8 0.018923843 -0.005067414 0.010447661 4 16 -0.024217385 0.004608173 -0.011524921 5 6 -0.000967575 -0.000238631 -0.000148699 6 1 -0.000305863 0.000019228 -0.000135962 7 1 0.000500160 0.000059116 -0.000354660 8 1 0.000030503 -0.000207287 0.000622282 9 1 -0.000032566 0.000007176 -0.000082447 10 1 -0.000120459 0.000009415 0.000105925 11 1 0.000609510 0.000161142 -0.000130708 12 7 0.002567504 -0.000373894 0.001710098 13 1 0.000640913 0.000568024 -0.001312824 14 1 -0.001248872 -0.000354692 0.000728190 ------------------------------------------------------------------- Cartesian Forces: Max 0.024217385 RMS 0.005486150 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13374 NET REACTION COORDINATE UP TO THIS POINT = 3.74866 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.959143 0.285944 -0.580701 2 7 0 2.647306 -0.353204 0.501398 3 8 0 1.169139 -0.417548 0.311928 4 16 0 -1.147244 0.125895 -0.588376 5 6 0 -1.800028 -1.289044 0.316274 6 1 0 -1.615170 -2.173248 -0.300985 7 1 0 -1.271271 -1.408485 1.265550 8 1 0 -2.873177 -1.185851 0.492385 9 1 0 2.095534 -0.162959 -1.563353 10 1 0 1.841062 1.370228 -0.576265 11 1 0 2.756574 0.341189 1.246093 12 7 0 -1.407479 1.363362 0.586446 13 1 0 -0.533272 1.544176 1.077361 14 1 0 -1.681122 2.216324 0.107603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432836 0.000000 3 O 1.384123 1.491649 0.000000 4 S 3.110517 3.976903 2.543916 0.000000 5 C 4.173310 4.548500 3.094427 1.801824 0.000000 6 H 4.347595 4.703731 3.348212 2.363812 1.094074 7 H 4.088436 4.129502 2.801241 2.409720 1.093150 8 H 5.164205 5.582931 4.118637 2.422306 1.092389 9 H 1.088908 2.145657 2.107061 3.398474 4.469504 10 H 1.090703 2.186688 2.106303 3.237049 4.596291 11 H 1.994023 1.024056 1.992059 4.318730 4.927966 12 N 3.722527 4.403988 3.144195 1.726052 2.694874 13 H 3.247222 3.748047 2.707850 2.272260 3.195476 14 H 4.177518 5.049043 3.886260 2.267003 3.513586 6 7 8 9 10 6 H 0.000000 7 H 1.776841 0.000000 8 H 1.785209 1.792611 0.000000 9 H 4.405015 4.570493 5.473615 0.000000 10 H 4.957575 4.560718 5.468053 1.841130 0.000000 11 H 5.275225 4.391500 5.881669 2.929869 2.284310 12 N 3.652161 2.857073 2.942040 4.384335 3.450358 13 H 4.109694 3.049306 3.642857 4.098573 2.898655 14 H 4.409040 3.827278 3.625444 4.766153 3.686372 11 12 13 14 11 H 0.000000 12 N 4.338123 0.000000 13 H 3.506955 1.018789 0.000000 14 H 4.950297 1.015734 1.646139 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9333505 1.4863399 1.3440613 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 312.2483462625 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 312.2434404093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.959143 0.285944 -0.580701 2 N 2 1.830 1.100 2.647306 -0.353204 0.501398 3 O 3 1.750 1.100 1.169139 -0.417548 0.311928 4 S 4 2.018 1.100 -1.147244 0.125895 -0.588376 5 C 5 1.925 1.100 -1.800028 -1.289044 0.316274 6 H 6 1.443 1.100 -1.615170 -2.173248 -0.300985 7 H 7 1.443 1.100 -1.271271 -1.408485 1.265550 8 H 8 1.443 1.100 -2.873177 -1.185851 0.492385 9 H 9 1.443 1.100 2.095534 -0.162959 -1.563353 10 H 10 1.443 1.100 1.841062 1.370228 -0.576265 11 H 11 1.443 1.100 2.756574 0.341189 1.246093 12 N 12 1.830 1.100 -1.407479 1.363362 0.586446 13 H 13 1.443 1.100 -0.533272 1.544176 1.077361 14 H 14 1.443 1.100 -1.681122 2.216324 0.107603 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00654 SCF Done: E(RwB97XD) = -663.709201320 A.U. after 11 cycles Convg = 0.6871D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002478673 0.000361507 -0.000448301 2 7 0.003280516 0.000264648 0.001230857 3 8 0.015614538 -0.004560676 0.009176739 4 16 -0.023224932 0.004469229 -0.010800938 5 6 -0.000882747 -0.000219775 -0.000195239 6 1 -0.000308263 0.000021388 -0.000139721 7 1 0.000483932 0.000052360 -0.000356480 8 1 0.000047070 -0.000175136 0.000595856 9 1 -0.000019403 -0.000029758 -0.000005714 10 1 -0.000099316 -0.000037689 0.000117732 11 1 0.000618180 0.000169303 -0.000097660 12 7 0.002621403 -0.000457698 0.001460949 13 1 0.000558896 0.000533096 -0.001279379 14 1 -0.001168546 -0.000390799 0.000741298 ------------------------------------------------------------------- Cartesian Forces: Max 0.023224932 RMS 0.005022275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13372 NET REACTION COORDINATE UP TO THIS POINT = 3.88238 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.961228 0.286012 -0.580724 2 7 0 2.650418 -0.352848 0.502214 3 8 0 1.178364 -0.420374 0.317539 4 16 0 -1.154623 0.127323 -0.591775 5 6 0 -1.800754 -1.289221 0.316064 6 1 0 -1.618366 -2.173043 -0.302501 7 1 0 -1.266169 -1.407986 1.262086 8 1 0 -2.873001 -1.187587 0.498543 9 1 0 2.095420 -0.163456 -1.563252 10 1 0 1.840109 1.369794 -0.575003 11 1 0 2.763081 0.342936 1.245192 12 7 0 -1.405630 1.362856 0.587439 13 1 0 -0.525778 1.549553 1.065675 14 1 0 -1.693522 2.214137 0.114036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433834 0.000000 3 O 1.385184 1.485128 0.000000 4 S 3.119909 3.988197 2.563134 0.000000 5 C 4.175895 4.552403 3.103231 1.802290 0.000000 6 H 4.351765 4.709904 3.358273 2.364406 1.094089 7 H 4.084320 4.126787 2.800587 2.409650 1.093089 8 H 5.167793 5.586140 4.127340 2.422932 1.092402 9 H 1.088756 2.147100 2.108169 3.404571 4.469826 10 H 1.090544 2.187348 2.106951 3.242289 4.595676 11 H 1.995039 1.024122 1.988595 4.332360 4.935160 12 N 3.722893 4.404819 3.151156 1.726294 2.695047 13 H 3.239193 3.744976 2.710060 2.272735 3.200955 14 H 4.190174 5.060623 3.902537 2.267901 3.510816 6 7 8 9 10 6 H 0.000000 7 H 1.776876 0.000000 8 H 1.785190 1.792619 0.000000 9 H 4.406829 4.564172 5.475861 0.000000 10 H 4.958528 4.554110 5.468647 1.841921 0.000000 11 H 5.284183 4.393276 5.887733 2.930796 2.284606 12 N 3.652373 2.855200 2.943779 4.383201 3.447628 13 H 4.113803 3.055126 3.650072 4.088562 2.884712 14 H 4.407550 3.823666 3.620875 4.777272 3.697869 11 12 13 14 11 H 0.000000 12 N 4.341777 0.000000 13 H 3.507813 1.018678 0.000000 14 H 4.964093 1.015712 1.646485 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9246579 1.4801356 1.3393611 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 311.9207060283 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 311.9157992931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.961228 0.286012 -0.580724 2 N 2 1.830 1.100 2.650418 -0.352848 0.502214 3 O 3 1.750 1.100 1.178364 -0.420374 0.317539 4 S 4 2.018 1.100 -1.154623 0.127323 -0.591775 5 C 5 1.925 1.100 -1.800754 -1.289221 0.316064 6 H 6 1.443 1.100 -1.618366 -2.173043 -0.302501 7 H 7 1.443 1.100 -1.266169 -1.407986 1.262086 8 H 8 1.443 1.100 -2.873001 -1.187587 0.498543 9 H 9 1.443 1.100 2.095420 -0.163456 -1.563252 10 H 10 1.443 1.100 1.840109 1.369794 -0.575003 11 H 11 1.443 1.100 2.763081 0.342936 1.245192 12 N 12 1.830 1.100 -1.405630 1.362856 0.587439 13 H 13 1.443 1.100 -0.525778 1.549553 1.065675 14 H 14 1.443 1.100 -1.693522 2.214137 0.114036 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00654 SCF Done: E(RwB97XD) = -663.710114326 A.U. after 11 cycles Convg = 0.5966D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002329774 -0.000181435 0.000373009 2 7 0.004906750 0.000663199 0.000920432 3 8 0.013034433 -0.004128533 0.008144529 4 16 -0.022257383 0.004326040 -0.010118384 5 6 -0.000804603 -0.000199937 -0.000240583 6 1 -0.000309896 0.000023839 -0.000143637 7 1 0.000467890 0.000042434 -0.000356139 8 1 0.000058813 -0.000149555 0.000572025 9 1 -0.000006333 -0.000060909 0.000052872 10 1 -0.000079047 -0.000071250 0.000124123 11 1 0.000613896 0.000173797 -0.000071534 12 7 0.002636601 -0.000531504 0.001231910 13 1 0.000501641 0.000499867 -0.001232255 14 1 -0.001092535 -0.000406056 0.000743632 ------------------------------------------------------------------- Cartesian Forces: Max 0.022257383 RMS 0.004668580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt152 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13375 NET REACTION COORDINATE UP TO THIS POINT = 4.01613 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.963334 0.285664 -0.580118 2 7 0 2.654799 -0.352196 0.502874 3 8 0 1.186722 -0.423136 0.322933 4 16 0 -1.162216 0.128805 -0.595194 5 6 0 -1.801462 -1.289393 0.315800 6 1 0 -1.621807 -2.172798 -0.304181 7 1 0 -1.260859 -1.407576 1.258395 8 1 0 -2.872705 -1.189180 0.504898 9 1 0 2.095421 -0.164297 -1.562579 10 1 0 1.839292 1.368991 -0.573607 11 1 0 2.769953 0.344795 1.244418 12 7 0 -1.403636 1.362257 0.588339 13 1 0 -0.518333 1.554964 1.053673 14 1 0 -1.706035 2.211745 0.120874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.434525 0.000000 3 O 1.386011 1.480764 0.000000 4 S 3.129520 4.000839 2.581686 0.000000 5 C 4.178177 4.557587 3.111221 1.802729 0.000000 6 H 4.355848 4.717551 3.367852 2.365014 1.094101 7 H 4.079536 4.125168 2.799082 2.409562 1.093025 8 H 5.171044 5.590513 4.135079 2.423439 1.092411 9 H 1.088642 2.148094 2.109001 3.410856 4.469882 10 H 1.090425 2.187772 2.107451 3.247703 4.594904 11 H 1.995761 1.024179 1.986322 4.346582 4.942746 12 N 3.723014 4.406535 3.157217 1.726395 2.695142 13 H 3.230955 3.742914 2.711839 2.273165 3.206438 14 H 4.203028 5.073124 3.918094 2.268730 3.507859 6 7 8 9 10 6 H 0.000000 7 H 1.776934 0.000000 8 H 1.785177 1.792624 0.000000 9 H 4.408563 4.557219 5.477875 0.000000 10 H 4.959443 4.547141 5.469033 1.842456 0.000000 11 H 5.293769 4.395275 5.894027 2.931450 2.284802 12 N 3.652507 2.853302 2.945328 4.381805 3.444815 13 H 4.117965 3.061029 3.657123 4.078277 2.870718 14 H 4.405904 3.819898 3.615921 4.788597 3.709701 11 12 13 14 11 H 0.000000 12 N 4.345632 0.000000 13 H 3.509091 1.018545 0.000000 14 H 4.978184 1.015676 1.646849 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9173608 1.4736895 1.3344374 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 311.5826826751 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 311.5777754425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.963334 0.285664 -0.580118 2 N 2 1.830 1.100 2.654799 -0.352196 0.502874 3 O 3 1.750 1.100 1.186722 -0.423136 0.322933 4 S 4 2.018 1.100 -1.162216 0.128805 -0.595194 5 C 5 1.925 1.100 -1.801462 -1.289393 0.315800 6 H 6 1.443 1.100 -1.621807 -2.172798 -0.304181 7 H 7 1.443 1.100 -1.260859 -1.407576 1.258395 8 H 8 1.443 1.100 -2.872705 -1.189180 0.504898 9 H 9 1.443 1.100 2.095421 -0.164297 -1.562579 10 H 10 1.443 1.100 1.839292 1.368991 -0.573607 11 H 11 1.443 1.100 2.769953 0.344795 1.244418 12 N 12 1.830 1.100 -1.403636 1.362257 0.588339 13 H 13 1.443 1.100 -0.518333 1.554964 1.053673 14 H 14 1.443 1.100 -1.706035 2.211745 0.120874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00654 SCF Done: E(RwB97XD) = -663.710964402 A.U. after 11 cycles Convg = 0.5451D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002192720 -0.000562861 0.000935501 2 7 0.005912799 0.000943966 0.000682037 3 8 0.011120294 -0.003768047 0.007343762 4 16 -0.021304776 0.004169598 -0.009482110 5 6 -0.000734973 -0.000182679 -0.000282548 6 1 -0.000310760 0.000027323 -0.000147523 7 1 0.000453056 0.000031922 -0.000355398 8 1 0.000068078 -0.000129592 0.000550287 9 1 0.000004528 -0.000084803 0.000093298 10 1 -0.000061435 -0.000093020 0.000125036 11 1 0.000599255 0.000172989 -0.000055462 12 7 0.002625330 -0.000581046 0.001031267 13 1 0.000455604 0.000468214 -0.001179197 14 1 -0.001019721 -0.000411965 0.000741050 ------------------------------------------------------------------- Cartesian Forces: Max 0.021304776 RMS 0.004388925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13381 NET REACTION COORDINATE UP TO THIS POINT = 4.14994 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.965440 0.284993 -0.579039 2 7 0 2.660072 -0.351313 0.503404 3 8 0 1.194393 -0.425822 0.328142 4 16 0 -1.169927 0.130319 -0.598598 5 6 0 -1.802147 -1.289561 0.315482 6 1 0 -1.625464 -2.172508 -0.306021 7 1 0 -1.255382 -1.407279 1.254500 8 1 0 -2.872289 -1.190641 0.511398 9 1 0 2.095523 -0.165429 -1.561460 10 1 0 1.838613 1.367908 -0.572140 11 1 0 2.777021 0.346736 1.243732 12 7 0 -1.401529 1.361586 0.589143 13 1 0 -0.511034 1.560356 1.041505 14 1 0 -1.718497 2.209185 0.128059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.434950 0.000000 3 O 1.386631 1.478000 0.000000 4 S 3.139240 4.014383 2.599644 0.000000 5 C 4.180203 4.563664 3.118567 1.803136 0.000000 6 H 4.359866 4.726282 3.377080 2.365613 1.094111 7 H 4.074229 4.124318 2.796927 2.409457 1.092962 8 H 5.173990 5.595674 4.142033 2.423853 1.092416 9 H 1.088556 2.148705 2.109606 3.417270 4.469722 10 H 1.090338 2.187992 2.107841 3.253251 4.594034 11 H 1.996239 1.024225 1.984909 4.361126 4.950546 12 N 3.722926 4.408852 3.162556 1.726380 2.695175 13 H 3.222675 3.741650 2.713350 2.273562 3.211870 14 H 4.215909 5.086148 3.932966 2.269503 3.504760 6 7 8 9 10 6 H 0.000000 7 H 1.777010 0.000000 8 H 1.785164 1.792630 0.000000 9 H 4.410242 4.549769 5.479686 0.000000 10 H 4.960362 4.539944 5.469262 1.842791 0.000000 11 H 5.303791 4.397382 5.900386 2.931870 2.284906 12 N 3.652573 2.851434 2.946701 4.380210 3.441967 13 H 4.122142 3.066966 3.663949 4.067911 2.856874 14 H 4.404124 3.816039 3.610678 4.800001 3.721701 11 12 13 14 11 H 0.000000 12 N 4.349562 0.000000 13 H 3.510708 1.018392 0.000000 14 H 4.992307 1.015623 1.647219 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9112320 1.4671265 1.3293923 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 311.2411131006 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 311.2362056506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.965440 0.284993 -0.579039 2 N 2 1.830 1.100 2.660072 -0.351313 0.503404 3 O 3 1.750 1.100 1.194393 -0.425822 0.328142 4 S 4 2.018 1.100 -1.169927 0.130319 -0.598598 5 C 5 1.925 1.100 -1.802147 -1.289561 0.315482 6 H 6 1.443 1.100 -1.625464 -2.172508 -0.306021 7 H 7 1.443 1.100 -1.255382 -1.407279 1.254500 8 H 8 1.443 1.100 -2.872289 -1.190641 0.511398 9 H 9 1.443 1.100 2.095523 -0.165429 -1.561460 10 H 10 1.443 1.100 1.838613 1.367908 -0.572140 11 H 11 1.443 1.100 2.777021 0.346736 1.243732 12 N 12 1.830 1.100 -1.401529 1.361586 0.589143 13 H 13 1.443 1.100 -0.511034 1.560356 1.041505 14 H 14 1.443 1.100 -1.718497 2.209185 0.128059 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00654 SCF Done: E(RwB97XD) = -663.711765239 A.U. after 11 cycles Convg = 0.5468D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002065031 -0.000808971 0.001280986 2 7 0.006430313 0.001121072 0.000513377 3 8 0.009711310 -0.003456901 0.006718498 4 16 -0.020336075 0.003996129 -0.008877870 5 6 -0.000674990 -0.000168755 -0.000320170 6 1 -0.000310944 0.000030306 -0.000151431 7 1 0.000439010 0.000021429 -0.000354987 8 1 0.000075280 -0.000113990 0.000530382 9 1 0.000011776 -0.000102132 0.000117154 10 1 -0.000049766 -0.000105729 0.000123029 11 1 0.000579650 0.000169205 -0.000046422 12 7 0.002586385 -0.000613296 0.000857376 13 1 0.000425091 0.000438861 -0.001122199 14 1 -0.000952071 -0.000407227 0.000732278 ------------------------------------------------------------------- Cartesian Forces: Max 0.020336075 RMS 0.004146015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13385 NET REACTION COORDINATE UP TO THIS POINT = 4.28379 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.967534 0.284084 -0.577625 2 7 0 2.665938 -0.350261 0.503834 3 8 0 1.201557 -0.428431 0.333213 4 16 0 -1.177698 0.131848 -0.601965 5 6 0 -1.802812 -1.289726 0.315107 6 1 0 -1.629331 -2.172172 -0.308024 7 1 0 -1.249755 -1.407111 1.250402 8 1 0 -2.871761 -1.191987 0.518030 9 1 0 2.095695 -0.166792 -1.560022 10 1 0 1.838026 1.366617 -0.570636 11 1 0 2.784210 0.348745 1.243098 12 7 0 -1.399325 1.360860 0.589858 13 1 0 -0.503868 1.565724 1.029188 14 1 0 -1.730862 2.206479 0.135567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.435171 0.000000 3 O 1.387092 1.476358 0.000000 4 S 3.149009 4.028493 2.617122 0.000000 5 C 4.182028 4.570332 3.125442 1.803513 0.000000 6 H 4.363865 4.735801 3.386111 2.366196 1.094121 7 H 4.068510 4.123947 2.794277 2.409326 1.092899 8 H 5.176680 5.601321 4.148384 2.424206 1.092420 9 H 1.088493 2.149032 2.110042 3.423764 4.469390 10 H 1.090275 2.188058 2.108135 3.258868 4.593081 11 H 1.996540 1.024261 1.984108 4.375845 4.958480 12 N 3.722661 4.411541 3.167336 1.726277 2.695162 13 H 3.214386 3.740944 2.714684 2.273919 3.217260 14 H 4.228757 5.099450 3.947265 2.270251 3.501551 6 7 8 9 10 6 H 0.000000 7 H 1.777101 0.000000 8 H 1.785150 1.792637 0.000000 9 H 4.411901 4.541906 5.481327 0.000000 10 H 4.961306 4.532564 5.469345 1.842992 0.000000 11 H 5.314165 4.399540 5.906740 2.932118 2.284942 12 N 3.652590 2.849624 2.947924 4.378455 3.439072 13 H 4.126339 3.072952 3.670581 4.057505 2.843158 14 H 4.402235 3.812133 3.605204 4.811442 3.733772 11 12 13 14 11 H 0.000000 12 N 4.353511 0.000000 13 H 3.512584 1.018245 0.000000 14 H 5.006364 1.015563 1.647617 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9060263 1.4605273 1.3242931 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 310.8999760990 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 310.8950685708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.967534 0.284084 -0.577625 2 N 2 1.830 1.100 2.665938 -0.350261 0.503834 3 O 3 1.750 1.100 1.201557 -0.428431 0.333213 4 S 4 2.018 1.100 -1.177698 0.131848 -0.601965 5 C 5 1.925 1.100 -1.802812 -1.289726 0.315107 6 H 6 1.443 1.100 -1.629331 -2.172172 -0.308024 7 H 7 1.443 1.100 -1.249755 -1.407111 1.250402 8 H 8 1.443 1.100 -2.871761 -1.191987 0.518030 9 H 9 1.443 1.100 2.095695 -0.166792 -1.560022 10 H 10 1.443 1.100 1.838026 1.366617 -0.570636 11 H 11 1.443 1.100 2.784210 0.348745 1.243098 12 N 12 1.830 1.100 -1.399325 1.360860 0.589858 13 H 13 1.443 1.100 -0.503868 1.565724 1.029188 14 H 14 1.443 1.100 -1.730862 2.206479 0.135567 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00654 SCF Done: E(RwB97XD) = -663.712522846 A.U. after 11 cycles Convg = 0.5224D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001941602 -0.000951254 0.001461217 2 7 0.006602344 0.001216736 0.000404088 3 8 0.008643918 -0.003171345 0.006212993 4 16 -0.019339243 0.003802329 -0.008295279 5 6 -0.000622341 -0.000160050 -0.000353499 6 1 -0.000310471 0.000033724 -0.000154615 7 1 0.000424721 0.000010088 -0.000354007 8 1 0.000081540 -0.000100689 0.000511255 9 1 0.000015516 -0.000113107 0.000129999 10 1 -0.000042505 -0.000113094 0.000118451 11 1 0.000555059 0.000163029 -0.000042988 12 7 0.002544454 -0.000627088 0.000712228 13 1 0.000391066 0.000411206 -0.001069952 14 1 -0.000885659 -0.000400485 0.000720107 ------------------------------------------------------------------- Cartesian Forces: Max 0.019339243 RMS 0.003917724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13388 NET REACTION COORDINATE UP TO THIS POINT = 4.41767 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.969615 0.283004 -0.575991 2 7 0 2.672179 -0.349090 0.504201 3 8 0 1.208357 -0.430958 0.338193 4 16 0 -1.185500 0.133383 -0.605289 5 6 0 -1.803460 -1.289893 0.314675 6 1 0 -1.633419 -2.171787 -0.310199 7 1 0 -1.243975 -1.407099 1.246090 8 1 0 -2.871119 -1.193230 0.524805 9 1 0 2.095908 -0.168341 -1.558361 10 1 0 1.837491 1.365173 -0.569124 11 1 0 2.791465 0.350819 1.242484 12 7 0 -1.397024 1.360090 0.590491 13 1 0 -0.496839 1.571071 1.016730 14 1 0 -1.743089 2.203636 0.143381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.435254 0.000000 3 O 1.387439 1.475478 0.000000 4 S 3.158797 4.042949 2.634235 0.000000 5 C 4.183705 4.577376 3.131991 1.803863 0.000000 6 H 4.367894 4.745908 3.395084 2.366753 1.094130 7 H 4.062461 4.123838 2.791247 2.409171 1.092838 8 H 5.179163 5.607241 4.154276 2.424525 1.092426 9 H 1.088446 2.149168 2.110363 3.430310 4.468917 10 H 1.090227 2.188020 2.108345 3.264520 4.592059 11 H 1.996719 1.024287 1.983721 4.390649 4.966498 12 N 3.722237 4.414426 3.171675 1.726106 2.695121 13 H 3.206130 3.740639 2.715921 2.274235 3.222616 14 H 4.241520 5.112846 3.961069 2.270982 3.498247 6 7 8 9 10 6 H 0.000000 7 H 1.777204 0.000000 8 H 1.785136 1.792649 0.000000 9 H 4.413568 4.533684 5.482822 0.000000 10 H 4.962293 4.525033 5.469289 1.843105 0.000000 11 H 5.324844 4.401711 5.913037 2.932245 2.284930 12 N 3.652573 2.847906 2.949019 4.376556 3.436105 13 H 4.130562 3.079012 3.677031 4.047095 2.829562 14 H 4.400238 3.808213 3.599532 4.822872 3.745829 11 12 13 14 11 H 0.000000 12 N 4.357427 0.000000 13 H 3.514673 1.018099 0.000000 14 H 5.020273 1.015498 1.648034 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9015261 1.4539392 1.3191819 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 310.5614269141 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 310.5565193463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.969615 0.283004 -0.575991 2 N 2 1.830 1.100 2.672179 -0.349090 0.504201 3 O 3 1.750 1.100 1.208357 -0.430958 0.338193 4 S 4 2.018 1.100 -1.185500 0.133383 -0.605289 5 C 5 1.925 1.100 -1.803460 -1.289893 0.314675 6 H 6 1.443 1.100 -1.633419 -2.171787 -0.310199 7 H 7 1.443 1.100 -1.243975 -1.407099 1.246090 8 H 8 1.443 1.100 -2.871119 -1.193230 0.524805 9 H 9 1.443 1.100 2.095908 -0.168341 -1.558361 10 H 10 1.443 1.100 1.837491 1.365173 -0.569124 11 H 11 1.443 1.100 2.791465 0.350819 1.242484 12 N 12 1.830 1.100 -1.397024 1.360090 0.590491 13 H 13 1.443 1.100 -0.496839 1.571071 1.016730 14 H 14 1.443 1.100 -1.743089 2.203636 0.143381 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00654 SCF Done: E(RwB97XD) = -663.713239656 A.U. after 11 cycles Convg = 0.4951D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001822155 -0.001023274 0.001529731 2 7 0.006537028 0.001256525 0.000334980 3 8 0.007833683 -0.002910264 0.005795212 4 16 -0.018348428 0.003598781 -0.007739384 5 6 -0.000574823 -0.000155613 -0.000382119 6 1 -0.000309683 0.000036742 -0.000156923 7 1 0.000409778 -0.000002165 -0.000352631 8 1 0.000088392 -0.000088426 0.000491933 9 1 0.000016591 -0.000119563 0.000135168 10 1 -0.000037335 -0.000115424 0.000111492 11 1 0.000527967 0.000156512 -0.000041595 12 7 0.002496476 -0.000628772 0.000589734 13 1 0.000358031 0.000386913 -0.001019500 14 1 -0.000819832 -0.000391973 0.000703903 ------------------------------------------------------------------- Cartesian Forces: Max 0.018348428 RMS 0.003700764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 4.55156 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.971678 0.281806 -0.574224 2 7 0 2.678630 -0.347834 0.504529 3 8 0 1.214927 -0.433411 0.343122 4 16 0 -1.193323 0.134915 -0.608567 5 6 0 -1.804092 -1.290066 0.314187 6 1 0 -1.637730 -2.171355 -0.312546 7 1 0 -1.238054 -1.407261 1.241566 8 1 0 -2.870362 -1.194372 0.531712 9 1 0 2.096137 -0.170045 -1.556554 10 1 0 1.836989 1.363622 -0.567632 11 1 0 2.798753 0.352955 1.241870 12 7 0 -1.394635 1.359287 0.591048 13 1 0 -0.489956 1.576404 1.004151 14 1 0 -1.755110 2.200662 0.151460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.435247 0.000000 3 O 1.387707 1.475060 0.000000 4 S 3.168594 4.057591 2.651108 0.000000 5 C 4.185272 4.584630 3.138340 1.804186 0.000000 6 H 4.371991 4.756449 3.404116 2.367279 1.094140 7 H 4.056159 4.123836 2.787957 2.409005 1.092779 8 H 5.181462 5.613259 4.159834 2.424809 1.092431 9 H 1.088408 2.149179 2.110607 3.436892 4.468323 10 H 1.090188 2.187914 2.108497 3.270196 4.590984 11 H 1.996826 1.024308 1.983588 4.405489 4.974565 12 N 3.721679 4.417379 3.175697 1.725888 2.695066 13 H 3.197952 3.740621 2.717156 2.274527 3.227949 14 H 4.254125 5.126162 3.974443 2.271686 3.494863 6 7 8 9 10 6 H 0.000000 7 H 1.777314 0.000000 8 H 1.785119 1.792664 0.000000 9 H 4.415265 4.525154 5.484179 0.000000 10 H 4.963346 4.517397 5.469098 1.843165 0.000000 11 H 5.335798 4.403882 5.919241 2.932299 2.284893 12 N 3.652535 2.846310 2.949994 4.374534 3.433067 13 H 4.134824 3.085170 3.683304 4.036727 2.816105 14 H 4.398138 3.804312 3.593694 4.834219 3.757779 11 12 13 14 11 H 0.000000 12 N 4.361282 0.000000 13 H 3.516951 1.017957 0.000000 14 H 5.033953 1.015427 1.648452 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8975433 1.4473893 1.3140831 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 310.2267980049 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 310.2218903774 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.971678 0.281806 -0.574224 2 N 2 1.830 1.100 2.678630 -0.347834 0.504529 3 O 3 1.750 1.100 1.214927 -0.433411 0.343122 4 S 4 2.018 1.100 -1.193323 0.134915 -0.608567 5 C 5 1.925 1.100 -1.804092 -1.290066 0.314187 6 H 6 1.443 1.100 -1.637730 -2.171355 -0.312546 7 H 7 1.443 1.100 -1.238054 -1.407261 1.241566 8 H 8 1.443 1.100 -2.870362 -1.194372 0.531712 9 H 9 1.443 1.100 2.096137 -0.170045 -1.556554 10 H 10 1.443 1.100 1.836989 1.363622 -0.567632 11 H 11 1.443 1.100 2.798753 0.352955 1.241870 12 N 12 1.830 1.100 -1.394635 1.359287 0.591048 13 H 13 1.443 1.100 -0.489956 1.576404 1.004151 14 H 14 1.443 1.100 -1.755110 2.200662 0.151460 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00654 SCF Done: E(RwB97XD) = -663.713918229 A.U. after 11 cycles Convg = 0.4698D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001710210 -0.001048114 0.001524590 2 7 0.006334657 0.001260591 0.000294120 3 8 0.007235694 -0.002687385 0.005457902 4 16 -0.017427377 0.003409206 -0.007229544 5 6 -0.000528978 -0.000154619 -0.000406668 6 1 -0.000309329 0.000039166 -0.000158472 7 1 0.000394589 -0.000015168 -0.000350497 8 1 0.000095064 -0.000077148 0.000473016 9 1 0.000015814 -0.000123261 0.000135040 10 1 -0.000033622 -0.000114627 0.000102895 11 1 0.000498552 0.000150494 -0.000041500 12 7 0.002444998 -0.000625198 0.000487315 13 1 0.000324888 0.000364976 -0.000970304 14 1 -0.000755159 -0.000378913 0.000682107 ------------------------------------------------------------------- Cartesian Forces: Max 0.017427377 RMS 0.003503487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 4.68545 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.973722 0.280530 -0.572395 2 7 0 2.685171 -0.346516 0.504839 3 8 0 1.221384 -0.435809 0.348038 4 16 0 -1.201164 0.136448 -0.611800 5 6 0 -1.804704 -1.290249 0.313645 6 1 0 -1.642266 -2.170880 -0.315058 7 1 0 -1.232012 -1.407621 1.236842 8 1 0 -2.869485 -1.195413 0.538734 9 1 0 2.096363 -0.171882 -1.554657 10 1 0 1.836499 1.361996 -0.566185 11 1 0 2.806019 0.355152 1.241244 12 7 0 -1.392173 1.358461 0.591534 13 1 0 -0.483261 1.581700 0.991522 14 1 0 -1.766818 2.197586 0.159740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.435193 0.000000 3 O 1.387930 1.474867 0.000000 4 S 3.178397 4.072313 2.667865 0.000000 5 C 4.186754 4.591967 3.144591 1.804486 0.000000 6 H 4.376186 4.767310 3.413306 2.367782 1.094150 7 H 4.049681 4.123845 2.784518 2.408853 1.092724 8 H 5.183595 5.619250 4.165161 2.425052 1.092436 9 H 1.088374 2.149120 2.110804 3.443505 4.467619 10 H 1.090155 2.187773 2.108619 3.275888 4.589865 11 H 1.996890 1.024322 1.983559 4.420307 4.982624 12 N 3.721010 4.420317 3.179524 1.725635 2.695008 13 H 3.189928 3.740834 2.718497 2.274814 3.233236 14 H 4.266469 5.139237 3.987427 2.272340 3.491434 6 7 8 9 10 6 H 0.000000 7 H 1.777433 0.000000 8 H 1.785095 1.792680 0.000000 9 H 4.417007 4.516370 5.485394 0.000000 10 H 4.964483 4.509705 5.468772 1.843200 0.000000 11 H 5.346976 4.406027 5.925294 2.932310 2.284842 12 N 3.652494 2.844870 2.950849 4.372410 3.429963 13 H 4.139118 3.091415 3.689368 4.026480 2.802857 14 H 4.395957 3.800484 3.587750 4.845379 3.769492 11 12 13 14 11 H 0.000000 12 N 4.365039 0.000000 13 H 3.519395 1.017814 0.000000 14 H 5.047281 1.015349 1.648846 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8939102 1.4408901 1.3090084 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 309.8966413806 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 309.8917336427 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.973722 0.280530 -0.572395 2 N 2 1.830 1.100 2.685171 -0.346516 0.504839 3 O 3 1.750 1.100 1.221384 -0.435809 0.348038 4 S 4 2.018 1.100 -1.201164 0.136448 -0.611800 5 C 5 1.925 1.100 -1.804704 -1.290249 0.313645 6 H 6 1.443 1.100 -1.642266 -2.170880 -0.315058 7 H 7 1.443 1.100 -1.232012 -1.407621 1.236842 8 H 8 1.443 1.100 -2.869485 -1.195413 0.538734 9 H 9 1.443 1.100 2.096363 -0.171882 -1.554657 10 H 10 1.443 1.100 1.836499 1.361996 -0.566185 11 H 11 1.443 1.100 2.806019 0.355152 1.241244 12 N 12 1.830 1.100 -1.392173 1.358461 0.591534 13 H 13 1.443 1.100 -0.483261 1.581700 0.991522 14 H 14 1.443 1.100 -1.766818 2.197586 0.159740 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00654 SCF Done: E(RwB97XD) = -663.714561827 A.U. after 11 cycles Convg = 0.4521D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001601716 -0.001047038 0.001479590 2 7 0.006073344 0.001244779 0.000270913 3 8 0.006774217 -0.002501385 0.005178508 4 16 -0.016576061 0.003233216 -0.006770603 5 6 -0.000487934 -0.000157410 -0.000428043 6 1 -0.000307971 0.000042842 -0.000158988 7 1 0.000380188 -0.000026946 -0.000349149 8 1 0.000101764 -0.000067130 0.000455211 9 1 0.000013800 -0.000124965 0.000131670 10 1 -0.000030707 -0.000111894 0.000093010 11 1 0.000471196 0.000146248 -0.000041513 12 7 0.002382542 -0.000613843 0.000404611 13 1 0.000297005 0.000342945 -0.000920709 14 1 -0.000693099 -0.000359417 0.000655494 ------------------------------------------------------------------- Cartesian Forces: Max 0.016576061 RMS 0.003323979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 4.81935 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.975735 0.279195 -0.570538 2 7 0 2.691751 -0.345152 0.505140 3 8 0 1.227783 -0.438168 0.352963 4 16 0 -1.209021 0.137979 -0.614991 5 6 0 -1.805295 -1.290443 0.313047 6 1 0 -1.647008 -2.170357 -0.317731 7 1 0 -1.225853 -1.408173 1.231915 8 1 0 -2.868487 -1.196362 0.545862 9 1 0 2.096561 -0.173837 -1.552707 10 1 0 1.836014 1.360315 -0.564806 11 1 0 2.813261 0.357421 1.240592 12 7 0 -1.389651 1.357626 0.591960 13 1 0 -0.476754 1.586926 0.978887 14 1 0 -1.778136 2.194444 0.168173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.435121 0.000000 3 O 1.388127 1.474792 0.000000 4 S 3.188195 4.087069 2.684566 0.000000 5 C 4.188159 4.599336 3.150798 1.804768 0.000000 6 H 4.380466 4.778422 3.422679 2.368250 1.094159 7 H 4.043045 4.123813 2.780971 2.408720 1.092672 8 H 5.185567 5.625163 4.170311 2.425257 1.092442 9 H 1.088344 2.149031 2.110976 3.450132 4.466803 10 H 1.090126 2.187622 2.108741 3.281595 4.588712 11 H 1.996938 1.024335 1.983580 4.435098 4.990677 12 N 3.720247 4.423215 3.183231 1.725369 2.694962 13 H 3.182072 3.741228 2.719970 2.275106 3.238459 14 H 4.278483 5.151988 4.000043 2.272947 3.488003 6 7 8 9 10 6 H 0.000000 7 H 1.777554 0.000000 8 H 1.785068 1.792701 0.000000 9 H 4.418774 4.507343 5.486460 0.000000 10 H 4.965696 4.501974 5.468319 1.843219 0.000000 11 H 5.358360 4.408156 5.931201 2.932305 2.284792 12 N 3.652456 2.843593 2.951599 4.370200 3.426811 13 H 4.143415 3.097708 3.695212 4.016366 2.789845 14 H 4.393721 3.796764 3.581771 4.856280 3.780887 11 12 13 14 11 H 0.000000 12 N 4.368707 0.000000 13 H 3.521984 1.017679 0.000000 14 H 5.060204 1.015273 1.649220 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8905063 1.4344444 1.3039613 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 309.5703418972 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 309.5654339654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.975735 0.279195 -0.570538 2 N 2 1.830 1.100 2.691751 -0.345152 0.505140 3 O 3 1.750 1.100 1.227783 -0.438168 0.352963 4 S 4 2.018 1.100 -1.209021 0.137979 -0.614991 5 C 5 1.925 1.100 -1.805295 -1.290443 0.313047 6 H 6 1.443 1.100 -1.647008 -2.170357 -0.317731 7 H 7 1.443 1.100 -1.225853 -1.408173 1.231915 8 H 8 1.443 1.100 -2.868487 -1.196362 0.545862 9 H 9 1.443 1.100 2.096561 -0.173837 -1.552707 10 H 10 1.443 1.100 1.836014 1.360315 -0.564806 11 H 11 1.443 1.100 2.813261 0.357421 1.240592 12 N 12 1.830 1.100 -1.389651 1.357626 0.591960 13 H 13 1.443 1.100 -0.476754 1.586926 0.978887 14 H 14 1.443 1.100 -1.778136 2.194444 0.168173 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00654 SCF Done: E(RwB97XD) = -663.715172650 A.U. after 11 cycles Convg = 0.4367D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001501690 -0.001035043 0.001417833 2 7 0.005790231 0.001219444 0.000256197 3 8 0.006370277 -0.002328260 0.004925622 4 16 -0.015755361 0.003062715 -0.006338560 5 6 -0.000452315 -0.000160375 -0.000445914 6 1 -0.000306707 0.000045175 -0.000159511 7 1 0.000366252 -0.000036888 -0.000349061 8 1 0.000108613 -0.000059184 0.000438347 9 1 0.000011009 -0.000125827 0.000127318 10 1 -0.000027175 -0.000107820 0.000081273 11 1 0.000445194 0.000142008 -0.000043166 12 7 0.002315535 -0.000597276 0.000334038 13 1 0.000264809 0.000318076 -0.000871131 14 1 -0.000632050 -0.000336746 0.000626715 ------------------------------------------------------------------- Cartesian Forces: Max 0.015755361 RMS 0.003152553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 4.95325 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977728 0.277805 -0.568670 2 7 0 2.698356 -0.343748 0.505441 3 8 0 1.234138 -0.440478 0.357906 4 16 0 -1.216895 0.139508 -0.618143 5 6 0 -1.805873 -1.290651 0.312391 6 1 0 -1.651986 -2.169786 -0.320576 7 1 0 -1.219553 -1.408924 1.226761 8 1 0 -2.867367 -1.197226 0.553126 9 1 0 2.096725 -0.175921 -1.550712 10 1 0 1.835566 1.358586 -0.563533 11 1 0 2.820495 0.359770 1.239900 12 7 0 -1.387074 1.356782 0.592326 13 1 0 -0.470473 1.592028 0.966315 14 1 0 -1.789024 2.191274 0.176745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.435042 0.000000 3 O 1.388308 1.474807 0.000000 4 S 3.197998 4.101849 2.701225 0.000000 5 C 4.189506 4.606732 3.156982 1.805033 0.000000 6 H 4.384870 4.789802 3.432282 2.368689 1.094170 7 H 4.036240 4.123702 2.777300 2.408593 1.092626 8 H 5.187398 5.630984 4.175300 2.425446 1.092452 9 H 1.088317 2.148928 2.111130 3.456770 4.465876 10 H 1.090103 2.187476 2.108886 3.287347 4.587568 11 H 1.996973 1.024346 1.983643 4.449872 4.998745 12 N 3.719409 4.426069 3.186825 1.725095 2.694932 13 H 3.174437 3.741805 2.721570 2.275405 3.243570 14 H 4.290156 5.164393 4.012288 2.273526 3.484607 6 7 8 9 10 6 H 0.000000 7 H 1.777684 0.000000 8 H 1.785043 1.792733 0.000000 9 H 4.420584 4.498038 5.487386 0.000000 10 H 4.967038 4.494221 5.467787 1.843214 0.000000 11 H 5.369994 4.410265 5.936975 2.932290 2.284752 12 N 3.652431 2.842482 2.952248 4.367911 3.423657 13 H 4.147687 3.103976 3.700780 4.006441 2.777183 14 H 4.391463 3.793186 3.575811 4.866905 3.791970 11 12 13 14 11 H 0.000000 12 N 4.372302 0.000000 13 H 3.524738 1.017529 0.000000 14 H 5.072709 1.015208 1.649574 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8872983 1.4280464 1.2989388 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 309.2473776517 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 309.2424694688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.977728 0.277805 -0.568670 2 N 2 1.830 1.100 2.698356 -0.343748 0.505441 3 O 3 1.750 1.100 1.234138 -0.440478 0.357906 4 S 4 2.018 1.100 -1.216895 0.139508 -0.618143 5 C 5 1.925 1.100 -1.805873 -1.290651 0.312391 6 H 6 1.443 1.100 -1.651986 -2.169786 -0.320576 7 H 7 1.443 1.100 -1.219553 -1.408924 1.226761 8 H 8 1.443 1.100 -2.867367 -1.197226 0.553126 9 H 9 1.443 1.100 2.096725 -0.175921 -1.550712 10 H 10 1.443 1.100 1.835566 1.358586 -0.563533 11 H 11 1.443 1.100 2.820495 0.359770 1.239900 12 N 12 1.830 1.100 -1.387074 1.356782 0.592326 13 H 13 1.443 1.100 -0.470473 1.592028 0.966315 14 H 14 1.443 1.100 -1.789024 2.191274 0.176745 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00654 SCF Done: E(RwB97XD) = -663.715751215 A.U. after 11 cycles Convg = 0.4234D-08 -V/T = 2.0053 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001409634 -0.001019918 0.001345458 2 7 0.005490638 0.001187799 0.000244425 3 8 0.005981877 -0.002148640 0.004678553 4 16 -0.014929407 0.002886662 -0.005918138 5 6 -0.000421140 -0.000164984 -0.000459612 6 1 -0.000305216 0.000048683 -0.000158458 7 1 0.000350858 -0.000046280 -0.000350810 8 1 0.000117762 -0.000051867 0.000421450 9 1 0.000008277 -0.000126551 0.000123027 10 1 -0.000022916 -0.000103820 0.000069384 11 1 0.000420082 0.000138244 -0.000044655 12 7 0.002223035 -0.000576114 0.000266645 13 1 0.000244806 0.000294538 -0.000815692 14 1 -0.000568289 -0.000317752 0.000598422 ------------------------------------------------------------------- Cartesian Forces: Max 0.014929407 RMS 0.002980695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 5.08715 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.979713 0.276355 -0.566799 2 7 0 2.704978 -0.342303 0.505745 3 8 0 1.240449 -0.442723 0.362874 4 16 0 -1.224787 0.141030 -0.621257 5 6 0 -1.806440 -1.290876 0.311673 6 1 0 -1.657224 -2.169162 -0.323604 7 1 0 -1.213104 -1.409891 1.221354 8 1 0 -2.866113 -1.198002 0.560541 9 1 0 2.096856 -0.178154 -1.548676 10 1 0 1.835178 1.356806 -0.562390 11 1 0 2.827732 0.362211 1.239159 12 7 0 -1.384451 1.355930 0.592642 13 1 0 -0.464366 1.596989 0.953803 14 1 0 -1.799415 2.188082 0.185421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.434956 0.000000 3 O 1.388479 1.474904 0.000000 4 S 3.207818 4.116649 2.717843 0.000000 5 C 4.190809 4.614147 3.163151 1.805279 0.000000 6 H 4.389420 4.801462 3.442144 2.369090 1.094180 7 H 4.029267 4.123494 2.773504 2.408465 1.092581 8 H 5.189090 5.636691 4.180117 2.425614 1.092459 9 H 1.088294 2.148814 2.111268 3.463422 4.464837 10 H 1.090085 2.187336 2.109057 3.293169 4.586457 11 H 1.996996 1.024356 1.983749 4.464636 5.006843 12 N 3.718519 4.428880 3.190305 1.724826 2.694921 13 H 3.166990 3.742506 2.723237 2.275714 3.248578 14 H 4.301435 5.176390 4.024102 2.274060 3.481255 6 7 8 9 10 6 H 0.000000 7 H 1.777816 0.000000 8 H 1.785015 1.792766 0.000000 9 H 4.422446 4.488437 5.488164 0.000000 10 H 4.968535 4.486466 5.467189 1.843187 0.000000 11 H 5.381905 4.412370 5.942614 2.932268 2.284724 12 N 3.652422 2.841549 2.952782 4.365565 3.420543 13 H 4.151937 3.110228 3.706079 3.996673 2.764857 14 H 4.389180 3.789766 3.569891 4.877201 3.802697 11 12 13 14 11 H 0.000000 12 N 4.375837 0.000000 13 H 3.527607 1.017401 0.000000 14 H 5.084747 1.015136 1.649896 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8842713 1.4216935 1.2939412 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 308.9274904225 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 308.9225819429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.979713 0.276355 -0.566799 2 N 2 1.830 1.100 2.704978 -0.342303 0.505745 3 O 3 1.750 1.100 1.240449 -0.442723 0.362874 4 S 4 2.018 1.100 -1.224787 0.141030 -0.621257 5 C 5 1.925 1.100 -1.806440 -1.290876 0.311673 6 H 6 1.443 1.100 -1.657224 -2.169162 -0.323604 7 H 7 1.443 1.100 -1.213104 -1.409891 1.221354 8 H 8 1.443 1.100 -2.866113 -1.198002 0.560541 9 H 9 1.443 1.100 2.096856 -0.178154 -1.548676 10 H 10 1.443 1.100 1.835178 1.356806 -0.562390 11 H 11 1.443 1.100 2.827732 0.362211 1.239159 12 N 12 1.830 1.100 -1.384451 1.355930 0.592642 13 H 13 1.443 1.100 -0.464366 1.596989 0.953803 14 H 14 1.443 1.100 -1.799415 2.188082 0.185421 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00653 SCF Done: E(RwB97XD) = -663.716297171 A.U. after 11 cycles Convg = 0.4100D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001324813 -0.001002003 0.001263828 2 7 0.005177715 0.001151636 0.000234806 3 8 0.005595555 -0.001961420 0.004429501 4 16 -0.014092691 0.002706675 -0.005502061 5 6 -0.000390696 -0.000169228 -0.000471319 6 1 -0.000303848 0.000051273 -0.000156705 7 1 0.000335903 -0.000055802 -0.000351331 8 1 0.000125789 -0.000044945 0.000405062 9 1 0.000005828 -0.000127835 0.000118726 10 1 -0.000019437 -0.000100470 0.000059207 11 1 0.000394482 0.000134415 -0.000046345 12 7 0.002147279 -0.000559665 0.000216789 13 1 0.000211132 0.000265186 -0.000763371 14 1 -0.000511824 -0.000287816 0.000563213 ------------------------------------------------------------------- Cartesian Forces: Max 0.014092691 RMS 0.002807398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 5.22105 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.981695 0.274841 -0.564935 2 7 0 2.711605 -0.340817 0.506057 3 8 0 1.246717 -0.444892 0.367869 4 16 0 -1.232697 0.142545 -0.624331 5 6 0 -1.806995 -1.291120 0.310890 6 1 0 -1.662759 -2.168486 -0.326827 7 1 0 -1.206475 -1.411103 1.215668 8 1 0 -2.864713 -1.198682 0.568145 9 1 0 2.096959 -0.180553 -1.546599 10 1 0 1.834840 1.354969 -0.561374 11 1 0 2.834963 0.364756 1.238362 12 7 0 -1.381767 1.355064 0.592902 13 1 0 -0.458495 1.601751 0.941441 14 1 0 -1.809352 2.184910 0.194216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.434862 0.000000 3 O 1.388644 1.475068 0.000000 4 S 3.217661 4.131457 2.734416 0.000000 5 C 4.192073 4.621571 3.169307 1.805507 0.000000 6 H 4.394154 4.813433 3.452308 2.369458 1.094193 7 H 4.022111 4.123155 2.769562 2.408341 1.092540 8 H 5.190646 5.642261 4.184753 2.425771 1.092470 9 H 1.088271 2.148691 2.111392 3.470097 4.463685 10 H 1.090072 2.187194 2.109237 3.299047 4.585368 11 H 1.997006 1.024363 1.983889 4.479382 5.014969 12 N 3.717573 4.431620 3.193651 1.724553 2.694929 13 H 3.159807 3.743349 2.724973 2.276030 3.253421 14 H 4.312390 5.188024 4.035538 2.274600 3.477988 6 7 8 9 10 6 H 0.000000 7 H 1.777953 0.000000 8 H 1.784989 1.792809 0.000000 9 H 4.424387 4.478509 5.488799 0.000000 10 H 4.970206 4.478686 5.466511 1.843151 0.000000 11 H 5.394131 4.414455 5.948095 2.932238 2.284692 12 N 3.652433 2.840817 2.953195 4.363155 3.417443 13 H 4.156133 3.116402 3.711018 3.987141 2.752951 14 H 4.386916 3.786572 3.564029 4.887240 3.813115 11 12 13 14 11 H 0.000000 12 N 4.379286 0.000000 13 H 3.530607 1.017234 0.000000 14 H 5.096358 1.015097 1.650222 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8814234 1.4153885 1.2889723 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 308.6109290514 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 308.6060202390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.981695 0.274841 -0.564935 2 N 2 1.830 1.100 2.711605 -0.340817 0.506057 3 O 3 1.750 1.100 1.246717 -0.444892 0.367869 4 S 4 2.018 1.100 -1.232697 0.142545 -0.624331 5 C 5 1.925 1.100 -1.806995 -1.291120 0.310890 6 H 6 1.443 1.100 -1.662759 -2.168486 -0.326827 7 H 7 1.443 1.100 -1.206475 -1.411103 1.215668 8 H 8 1.443 1.100 -2.864713 -1.198682 0.568145 9 H 9 1.443 1.100 2.096959 -0.180553 -1.546599 10 H 10 1.443 1.100 1.834840 1.354969 -0.561374 11 H 11 1.443 1.100 2.834963 0.364756 1.238362 12 N 12 1.830 1.100 -1.381767 1.355064 0.592902 13 H 13 1.443 1.100 -0.458495 1.601751 0.941441 14 H 14 1.443 1.100 -1.809352 2.184910 0.194216 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00653 SCF Done: E(RwB97XD) = -663.716810851 A.U. after 11 cycles Convg = 0.3998D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 5.22D-11 2.22D-07 XBig12= 7.31D-02 7.67D-02. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 5.22D-11 2.22D-07 XBig12= 6.91D-03 2.73D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 5.22D-11 2.22D-07 XBig12= 3.62D-04 3.78D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 5.22D-11 2.22D-07 XBig12= 4.96D-06 3.50D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 36 vectors produced by pass 4 Test12= 5.22D-11 2.22D-07 XBig12= 3.53D-08 3.40D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 11 vectors produced by pass 5 Test12= 5.22D-11 2.22D-07 XBig12= 1.39D-10 3.44D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 203 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001242049 -0.000979132 0.001178261 2 7 0.004864786 0.001107446 0.000228760 3 8 0.005250654 -0.001779717 0.004190246 4 16 -0.013291968 0.002539583 -0.005105322 5 6 -0.000368277 -0.000180149 -0.000477661 6 1 -0.000301066 0.000055730 -0.000153546 7 1 0.000318085 -0.000065732 -0.000353309 8 1 0.000137173 -0.000037587 0.000387611 9 1 0.000004253 -0.000128926 0.000113976 10 1 -0.000016926 -0.000098015 0.000048573 11 1 0.000368361 0.000131300 -0.000047462 12 7 0.002028191 -0.000530688 0.000155843 13 1 0.000209292 0.000243517 -0.000704274 14 1 -0.000444607 -0.000277628 0.000538305 ------------------------------------------------------------------- Cartesian Forces: Max 0.013291968 RMS 0.002641312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 5.35495 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.983666 0.273272 -0.563091 2 7 0 2.718201 -0.339297 0.506381 3 8 0 1.252953 -0.446983 0.372871 4 16 0 -1.240626 0.144059 -0.627353 5 6 0 -1.807546 -1.291392 0.310040 6 1 0 -1.668507 -2.167763 -0.330157 7 1 0 -1.199813 -1.412519 1.209712 8 1 0 -2.863125 -1.199289 0.575791 9 1 0 2.097044 -0.183106 -1.544489 10 1 0 1.834549 1.353084 -0.560509 11 1 0 2.842058 0.367376 1.237535 12 7 0 -1.379010 1.354172 0.593124 13 1 0 -0.452744 1.606489 0.928963 14 1 0 -1.818932 2.181635 0.203259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.434766 0.000000 3 O 1.388788 1.475254 0.000000 4 S 3.227519 4.146239 2.750948 0.000000 5 C 4.193306 4.628976 3.175473 1.805719 0.000000 6 H 4.399008 4.825587 3.462695 2.369795 1.094171 7 H 4.014880 4.122780 2.765615 2.408196 1.092438 8 H 5.192000 5.647619 4.189181 2.425828 1.092407 9 H 1.088246 2.148558 2.111490 3.476811 4.462443 10 H 1.090062 2.187064 2.109430 3.304983 4.584317 11 H 1.996985 1.024360 1.983956 4.493995 5.023005 12 N 3.716553 4.434242 3.196858 1.724265 2.694956 13 H 3.152742 3.744269 2.726790 2.276309 3.258262 14 H 4.323064 5.199284 4.046588 2.275098 3.474686 6 7 8 9 10 6 H 0.000000 7 H 1.777994 0.000000 8 H 1.784880 1.792743 0.000000 9 H 4.426380 4.468372 5.489216 0.000000 10 H 4.972005 4.470973 5.465705 1.843096 0.000000 11 H 5.406458 4.416506 5.953273 2.932190 2.284657 12 N 3.652436 2.840224 2.953483 4.360684 3.414357 13 H 4.160342 3.122714 3.715785 3.977692 2.741250 14 H 4.384566 3.783411 3.558056 4.897090 3.823318 11 12 13 14 11 H 0.000000 12 N 4.382517 0.000000 13 H 3.533601 1.017065 0.000000 14 H 5.107454 1.014997 1.650427 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8787906 1.4091473 1.2840436 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 308.3001781795 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 308.2952690642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.983666 0.273272 -0.563091 2 N 2 1.830 1.100 2.718201 -0.339297 0.506381 3 O 3 1.750 1.100 1.252953 -0.446983 0.372871 4 S 4 2.018 1.100 -1.240626 0.144059 -0.627353 5 C 5 1.925 1.100 -1.807546 -1.291392 0.310040 6 H 6 1.443 1.100 -1.668507 -2.167763 -0.330157 7 H 7 1.443 1.100 -1.199813 -1.412519 1.209712 8 H 8 1.443 1.100 -2.863125 -1.199289 0.575791 9 H 9 1.443 1.100 2.097044 -0.183106 -1.544489 10 H 10 1.443 1.100 1.834549 1.353084 -0.560509 11 H 11 1.443 1.100 2.842058 0.367376 1.237535 12 N 12 1.830 1.100 -1.379010 1.354172 0.593124 13 H 13 1.443 1.100 -0.452744 1.606489 0.928963 14 H 14 1.443 1.100 -1.818932 2.181635 0.203259 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00653 SCF Done: E(RwB97XD) = -663.717294218 A.U. after 11 cycles Convg = 0.3725D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001170500 -0.000949412 0.001083864 2 7 0.004533487 0.001064864 0.000222492 3 8 0.004952129 -0.001630930 0.003975113 4 16 -0.012543224 0.002393320 -0.004747942 5 6 -0.000320514 -0.000169205 -0.000509543 6 1 -0.000299049 0.000042965 -0.000166114 7 1 0.000328359 -0.000075518 -0.000319204 8 1 0.000098314 -0.000030139 0.000383671 9 1 0.000003093 -0.000131347 0.000106083 10 1 -0.000010906 -0.000096395 0.000039710 11 1 0.000357080 0.000132777 -0.000043758 12 7 0.001931040 -0.000541733 0.000128010 13 1 0.000209864 0.000216838 -0.000637084 14 1 -0.000410173 -0.000226086 0.000484702 ------------------------------------------------------------------- Cartesian Forces: Max 0.012543224 RMS 0.002487254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 5.48884 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.985642 0.271647 -0.561296 2 7 0 2.724749 -0.337746 0.506717 3 8 0 1.259210 -0.449015 0.377927 4 16 0 -1.248575 0.145575 -0.630347 5 6 0 -1.808075 -1.291679 0.309130 6 1 0 -1.674620 -2.166989 -0.333746 7 1 0 -1.192871 -1.414221 1.203511 8 1 0 -2.861455 -1.199795 0.583719 9 1 0 2.097094 -0.185840 -1.542376 10 1 0 1.834333 1.351145 -0.559786 11 1 0 2.849252 0.370110 1.236628 12 7 0 -1.376241 1.353273 0.593315 13 1 0 -0.447109 1.610830 0.916892 14 1 0 -1.827886 2.178535 0.212147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.434674 0.000000 3 O 1.388955 1.475389 0.000000 4 S 3.237410 4.160988 2.767515 0.000000 5 C 4.194510 4.636327 3.181674 1.805923 0.000000 6 H 4.404116 4.838073 3.473509 2.370114 1.094197 7 H 4.007447 4.122143 2.761505 2.408133 1.092433 8 H 5.193318 5.652852 4.193555 2.425976 1.092452 9 H 1.088225 2.148443 2.111605 3.483552 4.461087 10 H 1.090052 2.186921 2.109656 3.310997 4.583303 11 H 1.997010 1.024369 1.984079 4.508681 5.031152 12 N 3.715548 4.436797 3.200037 1.724002 2.694998 13 H 3.145907 3.745114 2.728547 2.276680 3.262846 14 H 4.333293 5.210079 4.057297 2.275593 3.471626 6 7 8 9 10 6 H 0.000000 7 H 1.778173 0.000000 8 H 1.784876 1.792846 0.000000 9 H 4.428494 4.457879 5.489590 0.000000 10 H 4.974043 4.463231 5.464918 1.843054 0.000000 11 H 5.419258 4.418562 5.958446 2.932181 2.284643 12 N 3.652494 2.839892 2.953660 4.358222 3.411369 13 H 4.164468 3.128777 3.720173 3.968500 2.730018 14 H 4.382359 3.780734 3.552386 4.906535 3.833054 11 12 13 14 11 H 0.000000 12 N 4.385802 0.000000 13 H 3.536611 1.017017 0.000000 14 H 5.118162 1.015052 1.650909 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8761868 1.4029395 1.2791379 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 307.9894730955 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 307.9845634796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.985642 0.271647 -0.561296 2 N 2 1.830 1.100 2.724749 -0.337746 0.506717 3 O 3 1.750 1.100 1.259210 -0.449015 0.377927 4 S 4 2.018 1.100 -1.248575 0.145575 -0.630347 5 C 5 1.925 1.100 -1.808075 -1.291679 0.309130 6 H 6 1.443 1.100 -1.674620 -2.166989 -0.333746 7 H 7 1.443 1.100 -1.192871 -1.414221 1.203511 8 H 8 1.443 1.100 -2.861455 -1.199795 0.583719 9 H 9 1.443 1.100 2.097094 -0.185840 -1.542376 10 H 10 1.443 1.100 1.834333 1.351145 -0.559786 11 H 11 1.443 1.100 2.849252 0.370110 1.236628 12 N 12 1.830 1.100 -1.376241 1.353273 0.593315 13 H 13 1.443 1.100 -0.447109 1.610830 0.916892 14 H 14 1.443 1.100 -1.827886 2.178535 0.212147 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00653 SCF Done: E(RwB97XD) = -663.717749452 A.U. after 11 cycles Convg = 0.3684D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001101862 -0.000929885 0.001001924 2 7 0.004253622 0.001020004 0.000216471 3 8 0.004679529 -0.001478833 0.003773104 4 16 -0.011855003 0.002255359 -0.004411837 5 6 -0.000305052 -0.000182679 -0.000498028 6 1 -0.000297389 0.000053000 -0.000155989 7 1 0.000300605 -0.000081406 -0.000337611 8 1 0.000129875 -0.000025559 0.000363404 9 1 0.000002153 -0.000131904 0.000102553 10 1 -0.000010740 -0.000094672 0.000031462 11 1 0.000332013 0.000129836 -0.000046810 12 7 0.001855442 -0.000441084 0.000081569 13 1 0.000119935 0.000179220 -0.000613214 14 1 -0.000306853 -0.000271396 0.000493001 ------------------------------------------------------------------- Cartesian Forces: Max 0.011855003 RMS 0.002346079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 5.62274 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.987615 0.269959 -0.559538 2 7 0 2.731276 -0.336167 0.507065 3 8 0 1.265484 -0.450975 0.383021 4 16 0 -1.256549 0.147092 -0.633298 5 6 0 -1.808595 -1.291994 0.308153 6 1 0 -1.681040 -2.166142 -0.337515 7 1 0 -1.185789 -1.416197 1.196981 8 1 0 -2.859580 -1.200195 0.591819 9 1 0 2.097128 -0.188755 -1.540239 10 1 0 1.834116 1.349138 -0.559203 11 1 0 2.856414 0.372962 1.235640 12 7 0 -1.373455 1.352376 0.593459 13 1 0 -0.441760 1.614783 0.905109 14 1 0 -1.836021 2.175518 0.221054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.434595 0.000000 3 O 1.389114 1.475504 0.000000 4 S 3.247327 4.175729 2.784105 0.000000 5 C 4.195688 4.643662 3.187927 1.806116 0.000000 6 H 4.409412 4.850841 3.484677 2.370387 1.094208 7 H 3.999872 4.121389 2.757341 2.408071 1.092396 8 H 5.194447 5.657862 4.197747 2.426068 1.092457 9 H 1.088203 2.148331 2.111710 3.490341 4.459637 10 H 1.090041 2.186795 2.109866 3.317018 4.582273 11 H 1.997019 1.024375 1.984160 4.523318 5.039307 12 N 3.714542 4.439308 3.203180 1.723748 2.695076 13 H 3.139364 3.746038 2.730314 2.276992 3.267101 14 H 4.342888 5.220207 4.067436 2.276009 3.468714 6 7 8 9 10 6 H 0.000000 7 H 1.778305 0.000000 8 H 1.784845 1.792890 0.000000 9 H 4.430707 4.447082 5.489776 0.000000 10 H 4.976210 4.455456 5.463948 1.843020 0.000000 11 H 5.432344 4.420633 5.963381 2.932157 2.284617 12 N 3.652573 2.839798 2.953673 4.355766 3.408395 13 H 4.168372 3.134583 3.723991 3.959599 2.719262 14 H 4.380186 3.778314 3.546911 4.915445 3.842084 11 12 13 14 11 H 0.000000 12 N 4.389014 0.000000 13 H 3.539678 1.016878 0.000000 14 H 5.128113 1.014996 1.651157 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8737021 1.3967711 1.2742548 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 307.6830862295 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 307.6781761332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.987615 0.269959 -0.559538 2 N 2 1.830 1.100 2.731276 -0.336167 0.507065 3 O 3 1.750 1.100 1.265484 -0.450975 0.383021 4 S 4 2.018 1.100 -1.256549 0.147092 -0.633298 5 C 5 1.925 1.100 -1.808595 -1.291994 0.308153 6 H 6 1.443 1.100 -1.681040 -2.166142 -0.337515 7 H 7 1.443 1.100 -1.185789 -1.416197 1.196981 8 H 8 1.443 1.100 -2.859580 -1.200195 0.591819 9 H 9 1.443 1.100 2.097128 -0.188755 -1.540239 10 H 10 1.443 1.100 1.834116 1.349138 -0.559203 11 H 11 1.443 1.100 2.856414 0.372962 1.235640 12 N 12 1.830 1.100 -1.373455 1.352376 0.593459 13 H 13 1.443 1.100 -0.441760 1.614783 0.905109 14 H 14 1.443 1.100 -1.836021 2.175518 0.221054 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00653 SCF Done: E(RwB97XD) = -663.718178894 A.U. after 11 cycles Convg = 0.3800D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001041640 -0.000911403 0.000921985 2 7 0.003987834 0.000985448 0.000207804 3 8 0.004432608 -0.001348803 0.003594873 4 16 -0.011221339 0.002133870 -0.004109280 5 6 -0.000279062 -0.000185908 -0.000501585 6 1 -0.000296308 0.000055647 -0.000151126 7 1 0.000286456 -0.000088303 -0.000336936 8 1 0.000135868 -0.000020808 0.000348540 9 1 0.000001072 -0.000131938 0.000097517 10 1 -0.000008401 -0.000092663 0.000023504 11 1 0.000311719 0.000126399 -0.000047276 12 7 0.001756477 -0.000430216 0.000053649 13 1 0.000112545 0.000153349 -0.000561458 14 1 -0.000261110 -0.000244671 0.000459790 ------------------------------------------------------------------- Cartesian Forces: Max 0.011221339 RMS 0.002216649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 5.75664 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.989589 0.268209 -0.557830 2 7 0 2.737759 -0.334553 0.507420 3 8 0 1.271776 -0.452870 0.388161 4 16 0 -1.264540 0.148613 -0.636212 5 6 0 -1.809096 -1.292328 0.307111 6 1 0 -1.687782 -2.165240 -0.341447 7 1 0 -1.178555 -1.418437 1.190158 8 1 0 -2.857528 -1.200492 0.600088 9 1 0 2.097139 -0.191850 -1.538092 10 1 0 1.833927 1.347066 -0.558767 11 1 0 2.863554 0.375919 1.234580 12 7 0 -1.370657 1.351466 0.593570 13 1 0 -0.436576 1.618344 0.893640 14 1 0 -1.843459 2.172630 0.229908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.434516 0.000000 3 O 1.389284 1.475576 0.000000 4 S 3.257269 4.190434 2.800719 0.000000 5 C 4.196832 4.650951 3.194219 1.806298 0.000000 6 H 4.414924 4.863887 3.496216 2.370640 1.094221 7 H 3.992163 4.120491 2.753115 2.408042 1.092363 8 H 5.195421 5.662656 4.201786 2.426135 1.092465 9 H 1.088180 2.148226 2.111826 3.497169 4.458083 10 H 1.090029 2.186665 2.110085 3.323069 4.581240 11 H 1.997035 1.024381 1.984205 4.537917 5.047465 12 N 3.713546 4.441752 3.206287 1.723508 2.695169 13 H 3.133034 3.746914 2.732014 2.277297 3.271061 14 H 4.351966 5.229774 4.077130 2.276391 3.465988 6 7 8 9 10 6 H 0.000000 7 H 1.778438 0.000000 8 H 1.784806 1.792940 0.000000 9 H 4.433041 4.435993 5.489800 0.000000 10 H 4.978549 4.447672 5.462851 1.842992 0.000000 11 H 5.445733 4.422706 5.968117 2.932143 2.284590 12 N 3.652677 2.839926 2.953526 4.353323 3.405475 13 H 4.172105 3.140142 3.727334 3.950928 2.708922 14 H 4.378104 3.776233 3.541655 4.923912 3.850550 11 12 13 14 11 H 0.000000 12 N 4.392167 0.000000 13 H 3.542699 1.016747 0.000000 14 H 5.137461 1.014939 1.651392 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8713195 1.3906452 1.2694011 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 307.3799140617 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 307.3750034241 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.989589 0.268209 -0.557830 2 N 2 1.830 1.100 2.737759 -0.334553 0.507420 3 O 3 1.750 1.100 1.271776 -0.452870 0.388161 4 S 4 2.018 1.100 -1.264540 0.148613 -0.636212 5 C 5 1.925 1.100 -1.809096 -1.292328 0.307111 6 H 6 1.443 1.100 -1.687782 -2.165240 -0.341447 7 H 7 1.443 1.100 -1.178555 -1.418437 1.190158 8 H 8 1.443 1.100 -2.857528 -1.200492 0.600088 9 H 9 1.443 1.100 2.097139 -0.191850 -1.538092 10 H 10 1.443 1.100 1.833927 1.347066 -0.558767 11 H 11 1.443 1.100 2.863554 0.375919 1.234580 12 N 12 1.830 1.100 -1.370657 1.351466 0.593570 13 H 13 1.443 1.100 -0.436576 1.618344 0.893640 14 H 14 1.443 1.100 -1.843459 2.172630 0.229908 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00653 SCF Done: E(RwB97XD) = -663.718585170 A.U. after 11 cycles Convg = 0.3846D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000985183 -0.000893748 0.000848812 2 7 0.003752340 0.000952600 0.000200328 3 8 0.004226462 -0.001237552 0.003442297 4 16 -0.010664443 0.002030447 -0.003848044 5 6 -0.000255751 -0.000189359 -0.000503288 6 1 -0.000294111 0.000059206 -0.000145726 7 1 0.000272285 -0.000093781 -0.000337016 8 1 0.000142439 -0.000016390 0.000334424 9 1 -0.000000155 -0.000132270 0.000093487 10 1 -0.000007557 -0.000090469 0.000016397 11 1 0.000293205 0.000123793 -0.000048224 12 7 0.001664496 -0.000421790 0.000032527 13 1 0.000106353 0.000128059 -0.000513370 14 1 -0.000220745 -0.000218747 0.000427396 ------------------------------------------------------------------- Cartesian Forces: Max 0.010664443 RMS 0.002103710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 5.89054 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.991554 0.266403 -0.556171 2 7 0 2.744198 -0.332908 0.507779 3 8 0 1.278106 -0.454711 0.393356 4 16 0 -1.272549 0.150140 -0.639092 5 6 0 -1.809577 -1.292679 0.306008 6 1 0 -1.694800 -2.164279 -0.345517 7 1 0 -1.171204 -1.420911 1.183063 8 1 0 -2.855303 -1.200696 0.608488 9 1 0 2.097117 -0.195119 -1.535936 10 1 0 1.833739 1.344932 -0.558469 11 1 0 2.870669 0.378981 1.233444 12 7 0 -1.367864 1.350548 0.593652 13 1 0 -0.431561 1.621450 0.882558 14 1 0 -1.850147 2.169909 0.238646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.434446 0.000000 3 O 1.389466 1.475586 0.000000 4 S 3.267225 4.205104 2.817380 0.000000 5 C 4.197938 4.658190 3.200563 1.806471 0.000000 6 H 4.420611 4.877165 3.508095 2.370869 1.094233 7 H 3.984344 4.119481 2.748872 2.408054 1.092332 8 H 5.196233 5.667240 4.205692 2.426175 1.092473 9 H 1.088156 2.148131 2.111950 3.504024 4.456417 10 H 1.090017 2.186542 2.110311 3.329122 4.580181 11 H 1.997057 1.024387 1.984199 4.552473 5.055619 12 N 3.712568 4.444148 3.209398 1.723288 2.695273 13 H 3.126913 3.747722 2.733628 2.277594 3.274673 14 H 4.360474 5.238752 4.086383 2.276732 3.463480 6 7 8 9 10 6 H 0.000000 7 H 1.778569 0.000000 8 H 1.784765 1.792992 0.000000 9 H 4.435463 4.424640 5.489646 0.000000 10 H 4.981014 4.439876 5.461605 1.842978 0.000000 11 H 5.459377 4.424803 5.972663 2.932138 2.284565 12 N 3.652798 2.840258 2.953226 4.350900 3.402599 13 H 4.175607 3.145367 3.730168 3.942493 2.699001 14 H 4.376136 3.774503 3.536680 4.931875 3.858366 11 12 13 14 11 H 0.000000 12 N 4.395275 0.000000 13 H 3.545642 1.016621 0.000000 14 H 5.146178 1.014878 1.651610 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8690166 1.3845577 1.2645741 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 307.0796812994 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 307.0747700414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.991554 0.266403 -0.556171 2 N 2 1.830 1.100 2.744198 -0.332908 0.507779 3 O 3 1.750 1.100 1.278106 -0.454711 0.393356 4 S 4 2.018 1.100 -1.272549 0.150140 -0.639092 5 C 5 1.925 1.100 -1.809577 -1.292679 0.306008 6 H 6 1.443 1.100 -1.694800 -2.164279 -0.345517 7 H 7 1.443 1.100 -1.171204 -1.420911 1.183063 8 H 8 1.443 1.100 -2.855303 -1.200696 0.608488 9 H 9 1.443 1.100 2.097117 -0.195119 -1.535936 10 H 10 1.443 1.100 1.833739 1.344932 -0.558469 11 H 11 1.443 1.100 2.870669 0.378981 1.233444 12 N 12 1.830 1.100 -1.367864 1.350548 0.593652 13 H 13 1.443 1.100 -0.431561 1.621450 0.882558 14 H 14 1.443 1.100 -1.850147 2.169909 0.238646 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00654 SCF Done: E(RwB97XD) = -663.718971105 A.U. after 11 cycles Convg = 0.3883D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000932960 -0.000879868 0.000787893 2 7 0.003545940 0.000925660 0.000189727 3 8 0.004036248 -0.001139186 0.003307368 4 16 -0.010159481 0.001939121 -0.003617230 5 6 -0.000236014 -0.000190949 -0.000505331 6 1 -0.000291320 0.000062220 -0.000140033 7 1 0.000258884 -0.000097454 -0.000337426 8 1 0.000149202 -0.000012933 0.000321147 9 1 -0.000001208 -0.000132429 0.000089814 10 1 -0.000008112 -0.000089462 0.000010679 11 1 0.000277068 0.000121423 -0.000049854 12 7 0.001578539 -0.000423413 0.000016565 13 1 0.000104482 0.000106462 -0.000468345 14 1 -0.000187186 -0.000189191 0.000395027 ------------------------------------------------------------------- Cartesian Forces: Max 0.010159481 RMS 0.002002134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt167 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 6.02444 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.993506 0.264535 -0.554555 2 7 0 2.750599 -0.331227 0.508136 3 8 0 1.284458 -0.456495 0.398607 4 16 0 -1.280569 0.151673 -0.641942 5 6 0 -1.810040 -1.293044 0.304840 6 1 0 -1.702082 -2.163265 -0.349707 7 1 0 -1.163748 -1.423598 1.175695 8 1 0 -2.852904 -1.200815 0.617005 9 1 0 2.097060 -0.198559 -1.533764 10 1 0 1.833528 1.342729 -0.558300 11 1 0 2.877765 0.382149 1.232223 12 7 0 -1.365076 1.349614 0.593707 13 1 0 -0.426693 1.624118 0.871863 14 1 0 -1.856110 2.167366 0.247252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.434377 0.000000 3 O 1.389658 1.475553 0.000000 4 S 3.277184 4.219738 2.834074 0.000000 5 C 4.198997 4.665389 3.206950 1.806639 0.000000 6 H 4.426459 4.890667 3.520293 2.371078 1.094245 7 H 3.976407 4.118377 2.744608 2.408097 1.092303 8 H 5.196873 5.671621 4.209451 2.426192 1.092482 9 H 1.088132 2.148039 2.112087 3.510895 4.454637 10 H 1.090004 2.186421 2.110534 3.335147 4.579072 11 H 1.997079 1.024393 1.984154 4.566985 5.063777 12 N 3.711600 4.446496 3.212495 1.723089 2.695381 13 H 3.120977 3.748448 2.735134 2.277895 3.277957 14 H 4.368432 5.247171 4.095207 2.277045 3.461195 6 7 8 9 10 6 H 0.000000 7 H 1.778697 0.000000 8 H 1.784722 1.793046 0.000000 9 H 4.437965 4.413022 5.489305 0.000000 10 H 4.983577 4.432039 5.460183 1.842973 0.000000 11 H 5.473266 4.426935 5.977026 2.932134 2.284539 12 N 3.652934 2.840766 2.952772 4.348489 3.399740 13 H 4.178890 3.150261 3.732519 3.934275 2.689450 14 H 4.374294 3.773115 3.531990 4.939349 3.865536 11 12 13 14 11 H 0.000000 12 N 4.398339 0.000000 13 H 3.548491 1.016506 0.000000 14 H 5.154294 1.014822 1.651814 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8668150 1.3785116 1.2597774 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 306.7825083593 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 306.7775963913 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.993506 0.264535 -0.554555 2 N 2 1.830 1.100 2.750599 -0.331227 0.508136 3 O 3 1.750 1.100 1.284458 -0.456495 0.398607 4 S 4 2.018 1.100 -1.280569 0.151673 -0.641942 5 C 5 1.925 1.100 -1.810040 -1.293044 0.304840 6 H 6 1.443 1.100 -1.702082 -2.163265 -0.349707 7 H 7 1.443 1.100 -1.163748 -1.423598 1.175695 8 H 8 1.443 1.100 -2.852904 -1.200815 0.617005 9 H 9 1.443 1.100 2.097060 -0.198559 -1.533764 10 H 10 1.443 1.100 1.833528 1.342729 -0.558300 11 H 11 1.443 1.100 2.877765 0.382149 1.232223 12 N 12 1.830 1.100 -1.365076 1.349614 0.593707 13 H 13 1.443 1.100 -0.426693 1.624118 0.871863 14 H 14 1.443 1.100 -1.856110 2.167366 0.247252 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00654 SCF Done: E(RwB97XD) = -663.719338038 A.U. after 11 cycles Convg = 0.3800D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000879052 -0.000868425 0.000738034 2 7 0.003371310 0.000899347 0.000182762 3 8 0.003814324 -0.001035170 0.003161857 4 16 -0.009651157 0.001844912 -0.003390379 5 6 -0.000221005 -0.000191976 -0.000507696 6 1 -0.000288076 0.000065254 -0.000134139 7 1 0.000246120 -0.000099319 -0.000337978 8 1 0.000155216 -0.000010433 0.000308430 9 1 -0.000002642 -0.000132394 0.000086467 10 1 -0.000008180 -0.000087651 0.000004845 11 1 0.000264032 0.000119375 -0.000051527 12 7 0.001497263 -0.000425411 0.000004490 13 1 0.000101278 0.000083942 -0.000429817 14 1 -0.000157537 -0.000162050 0.000364651 ------------------------------------------------------------------- Cartesian Forces: Max 0.009651157 RMS 0.001900011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 6.15833 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.995448 0.262593 -0.552961 2 7 0 2.757005 -0.329511 0.508496 3 8 0 1.290778 -0.458187 0.403898 4 16 0 -1.288594 0.153206 -0.644758 5 6 0 -1.810496 -1.293426 0.303599 6 1 0 -1.709666 -2.162190 -0.354035 7 1 0 -1.156168 -1.426508 1.168014 8 1 0 -2.850324 -1.200846 0.625668 9 1 0 2.096965 -0.202189 -1.531559 10 1 0 1.833333 1.340451 -0.558275 11 1 0 2.884884 0.385436 1.230914 12 7 0 -1.362280 1.348654 0.593740 13 1 0 -0.421925 1.626341 0.861483 14 1 0 -1.861393 2.164991 0.255741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.434310 0.000000 3 O 1.389842 1.475574 0.000000 4 S 3.287145 4.234369 2.850727 0.000000 5 C 4.200012 4.672600 3.213346 1.806795 0.000000 6 H 4.432495 4.904470 3.532811 2.371261 1.094257 7 H 3.968311 4.117194 2.740267 2.408147 1.092278 8 H 5.197338 5.675834 4.213010 2.426199 1.092493 9 H 1.088110 2.147950 2.112218 3.517774 4.452736 10 H 1.089994 2.186308 2.110744 3.341176 4.577951 11 H 1.997096 1.024397 1.984144 4.581484 5.071991 12 N 3.710632 4.448822 3.215499 1.722905 2.695490 13 H 3.115149 3.749074 2.736420 2.278157 3.280915 14 H 4.375882 5.255096 4.103559 2.277339 3.459123 6 7 8 9 10 6 H 0.000000 7 H 1.778826 0.000000 8 H 1.784685 1.793105 0.000000 9 H 4.440564 4.401082 5.488771 0.000000 10 H 4.986286 4.424167 5.458622 1.842966 0.000000 11 H 5.487472 4.429130 5.981239 2.932128 2.284515 12 N 3.653078 2.841442 2.952159 4.346077 3.396933 13 H 4.181952 3.154831 3.734396 3.926191 2.680231 14 H 4.372567 3.772061 3.527562 4.946371 3.872143 11 12 13 14 11 H 0.000000 12 N 4.401384 0.000000 13 H 3.551241 1.016397 0.000000 14 H 5.161872 1.014773 1.652009 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8647960 1.3725049 1.2550100 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 306.4882247348 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 306.4833119828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.995448 0.262593 -0.552961 2 N 2 1.830 1.100 2.757005 -0.329511 0.508496 3 O 3 1.750 1.100 1.290778 -0.458187 0.403898 4 S 4 2.018 1.100 -1.288594 0.153206 -0.644758 5 C 5 1.925 1.100 -1.810496 -1.293426 0.303599 6 H 6 1.443 1.100 -1.709666 -2.162190 -0.354035 7 H 7 1.443 1.100 -1.156168 -1.426508 1.168014 8 H 8 1.443 1.100 -2.850324 -1.200846 0.625668 9 H 9 1.443 1.100 2.096965 -0.202189 -1.531559 10 H 10 1.443 1.100 1.833333 1.340451 -0.558275 11 H 11 1.443 1.100 2.884884 0.385436 1.230914 12 N 12 1.830 1.100 -1.362280 1.348654 0.593740 13 H 13 1.443 1.100 -0.421925 1.626341 0.861483 14 H 14 1.443 1.100 -1.861393 2.164991 0.255741 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00654 SCF Done: E(RwB97XD) = -663.719685088 A.U. after 11 cycles Convg = 0.3677D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000831059 -0.000855793 0.000690826 2 7 0.003178427 0.000871086 0.000172427 3 8 0.003559177 -0.000913079 0.002995036 4 16 -0.009093357 0.001734653 -0.003146750 5 6 -0.000209467 -0.000193283 -0.000507946 6 1 -0.000284556 0.000068522 -0.000127402 7 1 0.000231886 -0.000101104 -0.000338894 8 1 0.000161561 -0.000008157 0.000294977 9 1 -0.000003803 -0.000131903 0.000083488 10 1 -0.000007481 -0.000086016 -0.000000727 11 1 0.000250600 0.000116724 -0.000052935 12 7 0.001418895 -0.000428328 -0.000004647 13 1 0.000097675 0.000064874 -0.000392997 14 1 -0.000130616 -0.000138196 0.000335545 ------------------------------------------------------------------- Cartesian Forces: Max 0.009093357 RMS 0.001787663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt169 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 6.29223 # OF POINTS ALONG THE PATH = 169 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.997402 0.260560 -0.551387 2 7 0 2.763409 -0.327749 0.508864 3 8 0 1.297028 -0.459748 0.409220 4 16 0 -1.296619 0.154732 -0.647531 5 6 0 -1.810954 -1.293834 0.302270 6 1 0 -1.717643 -2.161043 -0.358543 7 1 0 -1.148418 -1.429702 1.159947 8 1 0 -2.847538 -1.200772 0.634540 9 1 0 2.096851 -0.206048 -1.529308 10 1 0 1.833191 1.338084 -0.558427 11 1 0 2.892036 0.388861 1.229504 12 7 0 -1.359453 1.347651 0.593756 13 1 0 -0.417217 1.628172 0.851351 14 1 0 -1.866075 2.162746 0.264153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.434226 0.000000 3 O 1.390012 1.475678 0.000000 4 S 3.297123 4.248984 2.867283 0.000000 5 C 4.201006 4.679829 3.219735 1.806933 0.000000 6 H 4.438796 4.918657 3.545716 2.371411 1.094272 7 H 3.960030 4.115897 2.735802 2.408189 1.092256 8 H 5.197631 5.679850 4.216315 2.426200 1.092507 9 H 1.088091 2.147848 2.112337 3.524675 4.450719 10 H 1.089988 2.186187 2.110927 3.347233 4.576853 11 H 1.997099 1.024401 1.984201 4.595967 5.080290 12 N 3.709662 4.451085 3.218328 1.722729 2.695601 13 H 3.109408 3.749574 2.737430 2.278381 3.283613 14 H 4.382907 5.262563 4.111416 2.277623 3.457230 6 7 8 9 10 6 H 0.000000 7 H 1.778957 0.000000 8 H 1.784657 1.793173 0.000000 9 H 4.443317 4.388758 5.488051 0.000000 10 H 4.989215 4.416270 5.456939 1.842952 0.000000 11 H 5.502094 4.431397 5.985284 2.932112 2.284486 12 N 3.653233 2.842323 2.951359 4.343664 3.394199 13 H 4.184866 3.159191 3.735826 3.918218 2.671321 14 H 4.370919 3.771361 3.523309 4.953027 3.878308 11 12 13 14 11 H 0.000000 12 N 4.404385 0.000000 13 H 3.553878 1.016295 0.000000 14 H 5.168965 1.014734 1.652199 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8630204 1.3665458 1.2502804 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 306.1976762045 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 306.1927626334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.997402 0.260560 -0.551387 2 N 2 1.830 1.100 2.763409 -0.327749 0.508864 3 O 3 1.750 1.100 1.297028 -0.459748 0.409220 4 S 4 2.018 1.100 -1.296619 0.154732 -0.647531 5 C 5 1.925 1.100 -1.810954 -1.293834 0.302270 6 H 6 1.443 1.100 -1.717643 -2.161043 -0.358543 7 H 7 1.443 1.100 -1.148418 -1.429702 1.159947 8 H 8 1.443 1.100 -2.847538 -1.200772 0.634540 9 H 9 1.443 1.100 2.096851 -0.206048 -1.529308 10 H 10 1.443 1.100 1.833191 1.338084 -0.558427 11 H 11 1.443 1.100 2.892036 0.388861 1.229504 12 N 12 1.830 1.100 -1.359453 1.347651 0.593756 13 H 13 1.443 1.100 -0.417217 1.628172 0.851351 14 H 14 1.443 1.100 -1.866075 2.162746 0.264153 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00655 SCF Done: E(RwB97XD) = -663.720011414 A.U. after 10 cycles Convg = 0.9752D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000783661 -0.000833357 0.000631338 2 7 0.002971623 0.000835505 0.000167801 3 8 0.003324979 -0.000792700 0.002834331 4 16 -0.008543709 0.001626591 -0.002911687 5 6 -0.000198694 -0.000197986 -0.000505049 6 1 -0.000281370 0.000072676 -0.000118622 7 1 0.000215527 -0.000104082 -0.000339601 8 1 0.000169182 -0.000005428 0.000279942 9 1 -0.000004134 -0.000130823 0.000080649 10 1 -0.000004830 -0.000084022 -0.000006838 11 1 0.000234003 0.000113016 -0.000053687 12 7 0.001345237 -0.000428796 -0.000009791 13 1 0.000092824 0.000049657 -0.000356811 14 1 -0.000104298 -0.000120253 0.000308025 ------------------------------------------------------------------- Cartesian Forces: Max 0.008543709 RMS 0.001677337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt170 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 6.42613 # OF POINTS ALONG THE PATH = 170 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.999368 0.258452 -0.549858 2 7 0 2.769781 -0.325949 0.509246 3 8 0 1.303239 -0.461186 0.414575 4 16 0 -1.304643 0.156254 -0.650262 5 6 0 -1.811413 -1.294272 0.300857 6 1 0 -1.726011 -2.159830 -0.363206 7 1 0 -1.140536 -1.433194 1.151506 8 1 0 -2.844541 -1.200586 0.643590 9 1 0 2.096726 -0.210131 -1.527025 10 1 0 1.833109 1.335642 -0.558770 11 1 0 2.899181 0.392416 1.228002 12 7 0 -1.356598 1.346608 0.593763 13 1 0 -0.412577 1.629627 0.841513 14 1 0 -1.870146 2.160630 0.272452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.434141 0.000000 3 O 1.390182 1.475804 0.000000 4 S 3.307115 4.263556 2.883775 0.000000 5 C 4.201990 4.687047 3.226146 1.807061 0.000000 6 H 4.445376 4.933197 3.559029 2.371539 1.094287 7 H 3.951620 4.114495 2.731282 2.408246 1.092236 8 H 5.197746 5.683630 4.219389 2.426181 1.092519 9 H 1.088073 2.147747 2.112454 3.531608 4.448602 10 H 1.089981 2.186069 2.111102 3.353328 4.575799 11 H 1.997096 1.024403 1.984270 4.610399 5.088635 12 N 3.708700 4.453268 3.221018 1.722567 2.695718 13 H 3.103789 3.749944 2.738210 2.278596 3.286066 14 H 4.389489 5.269542 4.118797 2.277876 3.455518 6 7 8 9 10 6 H 0.000000 7 H 1.779082 0.000000 8 H 1.784628 1.793243 0.000000 9 H 4.446247 4.376103 5.487138 0.000000 10 H 4.992384 4.408408 5.455138 1.842939 0.000000 11 H 5.517091 4.433736 5.989118 2.932093 2.284455 12 N 3.653404 2.843424 2.950365 4.341269 3.391560 13 H 4.187653 3.163368 3.736807 3.910406 2.662766 14 H 4.369349 3.771027 3.519228 4.959304 3.884023 11 12 13 14 11 H 0.000000 12 N 4.407311 0.000000 13 H 3.556375 1.016197 0.000000 14 H 5.175532 1.014695 1.652363 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8614233 1.3606349 1.2455896 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 305.9106240243 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 305.9057096277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 1.999368 0.258452 -0.549858 2 N 2 1.830 1.100 2.769781 -0.325949 0.509246 3 O 3 1.750 1.100 1.303239 -0.461186 0.414575 4 S 4 2.018 1.100 -1.304643 0.156254 -0.650262 5 C 5 1.925 1.100 -1.811413 -1.294272 0.300857 6 H 6 1.443 1.100 -1.726011 -2.159830 -0.363206 7 H 7 1.443 1.100 -1.140536 -1.433194 1.151506 8 H 8 1.443 1.100 -2.844541 -1.200586 0.643590 9 H 9 1.443 1.100 2.096726 -0.210131 -1.527025 10 H 10 1.443 1.100 1.833109 1.335642 -0.558770 11 H 11 1.443 1.100 2.899181 0.392416 1.228002 12 N 12 1.830 1.100 -1.356598 1.346608 0.593763 13 H 13 1.443 1.100 -0.412577 1.629627 0.841513 14 H 14 1.443 1.100 -1.870146 2.160630 0.272452 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00655 SCF Done: E(RwB97XD) = -663.720318550 A.U. after 10 cycles Convg = 0.9441D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000744100 -0.000809760 0.000572146 2 7 0.002759398 0.000801394 0.000160440 3 8 0.003147184 -0.000692146 0.002703567 4 16 -0.008057636 0.001536413 -0.002710554 5 6 -0.000186844 -0.000201499 -0.000503221 6 1 -0.000277687 0.000076407 -0.000109781 7 1 0.000199754 -0.000106875 -0.000338617 8 1 0.000175656 -0.000002550 0.000265515 9 1 -0.000004611 -0.000129500 0.000077923 10 1 -0.000001949 -0.000082296 -0.000012879 11 1 0.000217630 0.000109246 -0.000053645 12 7 0.001277030 -0.000434204 -0.000009941 13 1 0.000090878 0.000036875 -0.000321380 14 1 -0.000082902 -0.000101505 0.000280427 ------------------------------------------------------------------- Cartesian Forces: Max 0.008057636 RMS 0.001580811 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt171 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 6.56003 # OF POINTS ALONG THE PATH = 171 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.001339 0.256283 -0.548392 2 7 0 2.776072 -0.324121 0.509638 3 8 0 1.309466 -0.462528 0.419992 4 16 0 -1.312662 0.157781 -0.652962 5 6 0 -1.811863 -1.294730 0.299364 6 1 0 -1.734697 -2.158558 -0.367971 7 1 0 -1.132578 -1.436936 1.142742 8 1 0 -2.841338 -1.200300 0.652749 9 1 0 2.096571 -0.214424 -1.524725 10 1 0 1.833072 1.333133 -0.559301 11 1 0 2.906291 0.396083 1.226409 12 7 0 -1.353734 1.345521 0.593769 13 1 0 -0.408023 1.630687 0.832049 14 1 0 -1.873589 2.158661 0.280585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.434053 0.000000 3 O 1.390376 1.475848 0.000000 4 S 3.317114 4.278039 2.900271 0.000000 5 C 4.202956 4.694193 3.232616 1.807184 0.000000 6 H 4.452188 4.947969 3.572721 2.371658 1.094298 7 H 3.943141 4.112995 2.726796 2.408341 1.092217 8 H 5.197682 5.687132 4.222281 2.426132 1.092528 9 H 1.088053 2.147647 2.112585 3.538555 4.446370 10 H 1.089972 2.185948 2.111297 3.359444 4.574769 11 H 1.997097 1.024407 1.984280 4.624758 5.096983 12 N 3.707761 4.455343 3.223643 1.722426 2.695827 13 H 3.098326 3.750157 2.738814 2.278834 3.288250 14 H 4.395602 5.275985 4.125761 2.278085 3.453994 6 7 8 9 10 6 H 0.000000 7 H 1.779197 0.000000 8 H 1.784596 1.793307 0.000000 9 H 4.449309 4.363177 5.486008 0.000000 10 H 4.995747 4.400603 5.453206 1.842934 0.000000 11 H 5.532360 4.436149 5.992726 2.932081 2.284430 12 N 3.653581 2.844706 2.949178 4.338899 3.389020 13 H 4.190286 3.167305 3.737333 3.902794 2.654599 14 H 4.367872 3.771038 3.515347 4.965163 3.889247 11 12 13 14 11 H 0.000000 12 N 4.410157 0.000000 13 H 3.558713 1.016104 0.000000 14 H 5.181555 1.014657 1.652499 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8599374 1.3547748 1.2409428 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 305.6273332544 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 305.6224180042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.001339 0.256283 -0.548392 2 N 2 1.830 1.100 2.776072 -0.324121 0.509638 3 O 3 1.750 1.100 1.309466 -0.462528 0.419992 4 S 4 2.018 1.100 -1.312662 0.157781 -0.652962 5 C 5 1.925 1.100 -1.811863 -1.294730 0.299364 6 H 6 1.443 1.100 -1.734697 -2.158558 -0.367971 7 H 7 1.443 1.100 -1.132578 -1.436936 1.142742 8 H 8 1.443 1.100 -2.841338 -1.200300 0.652749 9 H 9 1.443 1.100 2.096571 -0.214424 -1.524725 10 H 10 1.443 1.100 1.833072 1.333133 -0.559301 11 H 11 1.443 1.100 2.906291 0.396083 1.226409 12 N 12 1.830 1.100 -1.353734 1.345521 0.593769 13 H 13 1.443 1.100 -0.408023 1.630687 0.832049 14 H 14 1.443 1.100 -1.873589 2.158661 0.280585 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00655 SCF Done: E(RwB97XD) = -663.720608619 A.U. after 10 cycles Convg = 0.9152D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000704264 -0.000792738 0.000525159 2 7 0.002593842 0.000769901 0.000158585 3 8 0.002954545 -0.000596163 0.002572838 4 16 -0.007602373 0.001454156 -0.002524017 5 6 -0.000178165 -0.000202929 -0.000503120 6 1 -0.000273648 0.000078682 -0.000102412 7 1 0.000186003 -0.000107086 -0.000337504 8 1 0.000180875 -0.000000651 0.000252150 9 1 -0.000004728 -0.000128248 0.000075214 10 1 -0.000000715 -0.000080112 -0.000017475 11 1 0.000203886 0.000105752 -0.000055170 12 7 0.001209730 -0.000442154 -0.000008520 13 1 0.000092616 0.000023349 -0.000290646 14 1 -0.000066132 -0.000081759 0.000254917 ------------------------------------------------------------------- Cartesian Forces: Max 0.007602373 RMS 0.001490596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt172 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 6.69392 # OF POINTS ALONG THE PATH = 172 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.003318 0.254037 -0.546969 2 7 0 2.782326 -0.322265 0.510045 3 8 0 1.315656 -0.463744 0.425454 4 16 0 -1.320673 0.159310 -0.655628 5 6 0 -1.812313 -1.295212 0.297777 6 1 0 -1.743727 -2.157228 -0.372850 7 1 0 -1.124539 -1.440919 1.133625 8 1 0 -2.837927 -1.199912 0.662023 9 1 0 2.096397 -0.218938 -1.522392 10 1 0 1.833094 1.330547 -0.560018 11 1 0 2.913383 0.399869 1.224719 12 7 0 -1.350854 1.344382 0.593778 13 1 0 -0.403509 1.631334 0.822911 14 1 0 -1.876431 2.156839 0.288571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433965 0.000000 3 O 1.390573 1.475904 0.000000 4 S 3.327115 4.292471 2.916705 0.000000 5 C 4.203904 4.701318 3.239110 1.807298 0.000000 6 H 4.459244 4.963038 3.586782 2.371769 1.094311 7 H 3.934559 4.111427 2.722302 2.408449 1.092202 8 H 5.197430 5.690395 4.224945 2.426057 1.092539 9 H 1.088035 2.147551 2.112721 3.545521 4.444029 10 H 1.089964 2.185832 2.111487 3.365589 4.573775 11 H 1.997089 1.024408 1.984285 4.639053 5.105363 12 N 3.706834 4.457342 3.226132 1.722302 2.695927 13 H 3.092949 3.750197 2.739134 2.279062 3.290162 14 H 4.401276 5.281952 4.132265 2.278268 3.452659 6 7 8 9 10 6 H 0.000000 7 H 1.779315 0.000000 8 H 1.784570 1.793374 0.000000 9 H 4.452524 4.349953 5.484663 0.000000 10 H 4.999326 4.392840 5.451151 1.842931 0.000000 11 H 5.547941 4.438650 5.996123 2.932066 2.284398 12 N 3.653765 2.846147 2.947792 4.336552 3.386586 13 H 4.192760 3.170988 3.737410 3.895316 2.646765 14 H 4.366494 3.771382 3.511655 4.970641 3.894027 11 12 13 14 11 H 0.000000 12 N 4.412925 0.000000 13 H 3.560862 1.016024 0.000000 14 H 5.187065 1.014628 1.652626 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8586390 1.3489631 1.2363388 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 305.3475615708 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 305.3426454367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.003318 0.254037 -0.546969 2 N 2 1.830 1.100 2.782326 -0.322265 0.510045 3 O 3 1.750 1.100 1.315656 -0.463744 0.425454 4 S 4 2.018 1.100 -1.320673 0.159310 -0.655628 5 C 5 1.925 1.100 -1.812313 -1.295212 0.297777 6 H 6 1.443 1.100 -1.743727 -2.157228 -0.372850 7 H 7 1.443 1.100 -1.124539 -1.440919 1.133625 8 H 8 1.443 1.100 -2.837927 -1.199912 0.662023 9 H 9 1.443 1.100 2.096397 -0.218938 -1.522392 10 H 10 1.443 1.100 1.833094 1.330547 -0.560018 11 H 11 1.443 1.100 2.913383 0.399869 1.224719 12 N 12 1.830 1.100 -1.350854 1.344382 0.593778 13 H 13 1.443 1.100 -0.403509 1.631334 0.822911 14 H 14 1.443 1.100 -1.876431 2.156839 0.288571 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00656 SCF Done: E(RwB97XD) = -663.720882118 A.U. after 10 cycles Convg = 0.8853D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000665637 -0.000776846 0.000484911 2 7 0.002427743 0.000737913 0.000156429 3 8 0.002752382 -0.000494494 0.002432449 4 16 -0.007137032 0.001367787 -0.002337884 5 6 -0.000173894 -0.000205427 -0.000501452 6 1 -0.000268919 0.000082209 -0.000094214 7 1 0.000172376 -0.000106055 -0.000338196 8 1 0.000186223 0.000000137 0.000238698 9 1 -0.000005412 -0.000127027 0.000073331 10 1 0.000000463 -0.000078774 -0.000021365 11 1 0.000192904 0.000102526 -0.000055957 12 7 0.001147736 -0.000446207 -0.000004699 13 1 0.000089864 0.000009963 -0.000264114 14 1 -0.000050070 -0.000065706 0.000232063 ------------------------------------------------------------------- Cartesian Forces: Max 0.007137032 RMS 0.001398539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt173 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 6.82782 # OF POINTS ALONG THE PATH = 173 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.005309 0.251700 -0.545584 2 7 0 2.788538 -0.320380 0.510474 3 8 0 1.321778 -0.464797 0.430952 4 16 0 -1.328665 0.160835 -0.658255 5 6 0 -1.812775 -1.295724 0.296084 6 1 0 -1.753168 -2.155823 -0.377881 7 1 0 -1.116369 -1.445182 1.124076 8 1 0 -2.834285 -1.199421 0.671465 9 1 0 2.096199 -0.223709 -1.520011 10 1 0 1.833201 1.327872 -0.560943 11 1 0 2.920495 0.403790 1.222922 12 7 0 -1.347938 1.343180 0.593796 13 1 0 -0.399009 1.631575 0.814054 14 1 0 -1.878698 2.155146 0.296437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433869 0.000000 3 O 1.390757 1.475996 0.000000 4 S 3.337115 4.306838 2.933025 0.000000 5 C 4.204842 4.708433 3.245621 1.807399 0.000000 6 H 4.466592 4.978466 3.601260 2.371859 1.094327 7 H 3.925818 4.109743 2.717745 2.408540 1.092195 8 H 5.196984 5.693398 4.227338 2.425973 1.092551 9 H 1.088018 2.147451 2.112843 3.552490 4.441564 10 H 1.089956 2.185712 2.111651 3.371771 4.572843 11 H 1.997075 1.024410 1.984327 4.653301 5.113827 12 N 3.705912 4.459239 3.228418 1.722191 2.696020 13 H 3.087623 3.750033 2.739097 2.279261 3.291824 14 H 4.406543 5.287451 4.138266 2.278431 3.451500 6 7 8 9 10 6 H 0.000000 7 H 1.779438 0.000000 8 H 1.784558 1.793458 0.000000 9 H 4.455912 4.336333 5.483088 0.000000 10 H 5.003168 4.385097 5.448988 1.842928 0.000000 11 H 5.563930 4.441254 5.999324 2.932047 2.284362 12 N 3.653956 2.847768 2.946198 4.334213 3.384273 13 H 4.195097 3.174453 3.737036 3.887930 2.639245 14 H 4.365194 3.772067 3.508121 4.975765 3.898420 11 12 13 14 11 H 0.000000 12 N 4.415629 0.000000 13 H 3.562827 1.015949 0.000000 14 H 5.192098 1.014602 1.652736 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8575842 1.3432082 1.2317858 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 305.0722009455 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 305.0672839090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.005309 0.251700 -0.545584 2 N 2 1.830 1.100 2.788538 -0.320380 0.510474 3 O 3 1.750 1.100 1.321778 -0.464797 0.430952 4 S 4 2.018 1.100 -1.328665 0.160835 -0.658255 5 C 5 1.925 1.100 -1.812775 -1.295724 0.296084 6 H 6 1.443 1.100 -1.753168 -2.155823 -0.377881 7 H 7 1.443 1.100 -1.116369 -1.445182 1.124076 8 H 8 1.443 1.100 -2.834285 -1.199421 0.671465 9 H 9 1.443 1.100 2.096199 -0.223709 -1.520011 10 H 10 1.443 1.100 1.833201 1.327872 -0.560943 11 H 11 1.443 1.100 2.920495 0.403790 1.222922 12 N 12 1.830 1.100 -1.347938 1.343180 0.593796 13 H 13 1.443 1.100 -0.399009 1.631575 0.814054 14 H 14 1.443 1.100 -1.878698 2.155146 0.296437 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00656 SCF Done: E(RwB97XD) = -663.721139166 A.U. after 10 cycles Convg = 0.8644D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000628480 -0.000755606 0.000438692 2 7 0.002259973 0.000701621 0.000157563 3 8 0.002564339 -0.000394986 0.002301641 4 16 -0.006686213 0.001282046 -0.002162963 5 6 -0.000167645 -0.000209130 -0.000495966 6 1 -0.000264395 0.000086739 -0.000084420 7 1 0.000154317 -0.000105909 -0.000339845 8 1 0.000193479 0.000000309 0.000223939 9 1 -0.000005214 -0.000124957 0.000071125 10 1 0.000002457 -0.000076186 -0.000025722 11 1 0.000179588 0.000097921 -0.000056932 12 7 0.001089624 -0.000449556 0.000001523 13 1 0.000087955 -0.000000580 -0.000238665 14 1 -0.000036744 -0.000051726 0.000210029 ------------------------------------------------------------------- Cartesian Forces: Max 0.006686213 RMS 0.001309806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt174 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 6.96172 # OF POINTS ALONG THE PATH = 174 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.007318 0.249281 -0.544251 2 7 0 2.794695 -0.318475 0.510930 3 8 0 1.327845 -0.465679 0.436491 4 16 0 -1.336635 0.162355 -0.660843 5 6 0 -1.813249 -1.296270 0.294283 6 1 0 -1.762999 -2.154345 -0.383038 7 1 0 -1.108140 -1.449727 1.114118 8 1 0 -2.830414 -1.198847 0.681018 9 1 0 2.095990 -0.228734 -1.517590 10 1 0 1.833403 1.325117 -0.562090 11 1 0 2.927601 0.407835 1.221020 12 7 0 -1.344988 1.341914 0.593828 13 1 0 -0.394511 1.631452 0.805452 14 1 0 -1.880451 2.153561 0.304182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433777 0.000000 3 O 1.390937 1.476096 0.000000 4 S 3.347114 4.321128 2.949242 0.000000 5 C 4.205782 4.715524 3.252165 1.807489 0.000000 6 H 4.474226 4.994214 3.616150 2.371932 1.094340 7 H 3.917001 4.108003 2.713218 2.408632 1.092180 8 H 5.196346 5.696125 4.229474 2.425868 1.092557 9 H 1.088003 2.147355 2.112965 3.559478 4.438994 10 H 1.089949 2.185601 2.111802 3.378004 4.571993 11 H 1.997058 1.024411 1.984372 4.667482 5.122351 12 N 3.705000 4.461025 3.230509 1.722100 2.696111 13 H 3.082349 3.749666 2.738723 2.279444 3.293276 14 H 4.411447 5.292514 4.143802 2.278576 3.450500 6 7 8 9 10 6 H 0.000000 7 H 1.779551 0.000000 8 H 1.784535 1.793529 0.000000 9 H 4.459482 4.322402 5.481282 0.000000 10 H 5.007277 4.377455 5.446733 1.842928 0.000000 11 H 5.580278 4.444004 6.002314 2.932027 2.284329 12 N 3.654152 2.849572 2.944411 4.331899 3.382100 13 H 4.197323 3.177767 3.736268 3.880646 2.632036 14 H 4.363957 3.773082 3.504722 4.980589 3.902494 11 12 13 14 11 H 0.000000 12 N 4.418246 0.000000 13 H 3.564599 1.015886 0.000000 14 H 5.196683 1.014587 1.652843 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8567357 1.3375094 1.2272837 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 304.8009015386 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 304.7959836210 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.007318 0.249281 -0.544251 2 N 2 1.830 1.100 2.794695 -0.318475 0.510930 3 O 3 1.750 1.100 1.327845 -0.465679 0.436491 4 S 4 2.018 1.100 -1.336635 0.162355 -0.660843 5 C 5 1.925 1.100 -1.813249 -1.296270 0.294283 6 H 6 1.443 1.100 -1.762999 -2.154345 -0.383038 7 H 7 1.443 1.100 -1.108140 -1.449727 1.114118 8 H 8 1.443 1.100 -2.830414 -1.198847 0.681018 9 H 9 1.443 1.100 2.095990 -0.228734 -1.517590 10 H 10 1.443 1.100 1.833403 1.325117 -0.562090 11 H 11 1.443 1.100 2.927601 0.407835 1.221020 12 N 12 1.830 1.100 -1.344988 1.341914 0.593828 13 H 13 1.443 1.100 -0.394511 1.631452 0.805452 14 H 14 1.443 1.100 -1.880451 2.153561 0.304182 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00656 SCF Done: E(RwB97XD) = -663.721380544 A.U. after 10 cycles Convg = 0.8172D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000597774 -0.000733060 0.000394288 2 7 0.002092971 0.000667070 0.000156372 3 8 0.002391598 -0.000301791 0.002178722 4 16 -0.006261066 0.001200281 -0.001998618 5 6 -0.000163821 -0.000211966 -0.000494725 6 1 -0.000258805 0.000089629 -0.000075694 7 1 0.000139996 -0.000106146 -0.000335695 8 1 0.000196690 0.000001182 0.000210340 9 1 -0.000005103 -0.000122695 0.000069305 10 1 0.000005233 -0.000074204 -0.000029528 11 1 0.000167068 0.000093574 -0.000057289 12 7 0.001039210 -0.000448631 0.000007185 13 1 0.000080506 -0.000009957 -0.000216119 14 1 -0.000022251 -0.000043284 0.000191456 ------------------------------------------------------------------- Cartesian Forces: Max 0.006261066 RMS 0.001226274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt175 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 7.09561 # OF POINTS ALONG THE PATH = 175 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.009354 0.246784 -0.542978 2 7 0 2.800776 -0.316550 0.511416 3 8 0 1.333863 -0.466383 0.442073 4 16 0 -1.344582 0.163868 -0.663392 5 6 0 -1.813740 -1.296852 0.292373 6 1 0 -1.773231 -2.152794 -0.388316 7 1 0 -1.099860 -1.454570 1.103755 8 1 0 -2.826317 -1.198180 0.690684 9 1 0 2.095778 -0.234017 -1.515131 10 1 0 1.833725 1.322287 -0.563468 11 1 0 2.934698 0.412006 1.219013 12 7 0 -1.341999 1.340579 0.593875 13 1 0 -0.390027 1.630949 0.797146 14 1 0 -1.881664 2.152081 0.311795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433681 0.000000 3 O 1.391123 1.476175 0.000000 4 S 3.357121 4.335316 2.965356 0.000000 5 C 4.206742 4.722577 3.258757 1.807568 0.000000 6 H 4.482169 5.010274 3.631468 2.371988 1.094356 7 H 3.908139 4.106205 2.708753 2.408743 1.092173 8 H 5.195533 5.698560 4.231363 2.425745 1.092566 9 H 1.087988 2.147260 2.113092 3.566489 4.436330 10 H 1.089942 2.185486 2.111946 3.384310 4.571254 11 H 1.997041 1.024413 1.984407 4.681586 5.130937 12 N 3.704105 4.462675 3.232398 1.722027 2.696199 13 H 3.077154 3.749082 2.738005 2.279621 3.294507 14 H 4.415973 5.297097 4.148849 2.278692 3.449657 6 7 8 9 10 6 H 0.000000 7 H 1.779669 0.000000 8 H 1.784522 1.793604 0.000000 9 H 4.463255 4.308180 5.479256 0.000000 10 H 5.011686 4.369953 5.444414 1.842937 0.000000 11 H 5.596989 4.446914 6.005091 2.932008 2.284292 12 N 3.654356 2.851573 2.942426 4.329615 3.380089 13 H 4.199438 3.180927 3.735079 3.873492 2.625188 14 H 4.362782 3.774434 3.501454 4.985094 3.906247 11 12 13 14 11 H 0.000000 12 N 4.420767 0.000000 13 H 3.566173 1.015817 0.000000 14 H 5.200793 1.014566 1.652915 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8560877 1.3318687 1.2228355 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 304.5339629148 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 304.5290441529 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.009354 0.246784 -0.542978 2 N 2 1.830 1.100 2.800776 -0.316550 0.511416 3 O 3 1.750 1.100 1.333863 -0.466383 0.442073 4 S 4 2.018 1.100 -1.344582 0.163868 -0.663392 5 C 5 1.925 1.100 -1.813740 -1.296852 0.292373 6 H 6 1.443 1.100 -1.773231 -2.152794 -0.388316 7 H 7 1.443 1.100 -1.099860 -1.454570 1.103755 8 H 8 1.443 1.100 -2.826317 -1.198180 0.690684 9 H 9 1.443 1.100 2.095778 -0.234017 -1.515131 10 H 10 1.443 1.100 1.833725 1.322287 -0.563468 11 H 11 1.443 1.100 2.934698 0.412006 1.219013 12 N 12 1.830 1.100 -1.341999 1.340579 0.593875 13 H 13 1.443 1.100 -0.390027 1.630949 0.797146 14 H 14 1.443 1.100 -1.881664 2.152081 0.311795 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00656 SCF Done: E(RwB97XD) = -663.721607013 A.U. after 10 cycles Convg = 0.8088D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000565413 -0.000710689 0.000352100 2 7 0.001942847 0.000633504 0.000157147 3 8 0.002216321 -0.000212959 0.002055602 4 16 -0.005850371 0.001123504 -0.001839174 5 6 -0.000160354 -0.000216113 -0.000489395 6 1 -0.000253301 0.000093425 -0.000065422 7 1 0.000122013 -0.000104823 -0.000334031 8 1 0.000202113 0.000000858 0.000195040 9 1 -0.000004962 -0.000120038 0.000068186 10 1 0.000007315 -0.000072320 -0.000032918 11 1 0.000154615 0.000088673 -0.000058250 12 7 0.000989478 -0.000455224 0.000013035 13 1 0.000083658 -0.000016840 -0.000194695 14 1 -0.000014787 -0.000030958 0.000172777 ------------------------------------------------------------------- Cartesian Forces: Max 0.005850371 RMS 0.001145724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt176 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 7.22951 # OF POINTS ALONG THE PATH = 176 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.011408 0.244202 -0.541768 2 7 0 2.806788 -0.314601 0.511930 3 8 0 1.339807 -0.466896 0.447694 4 16 0 -1.352499 0.165377 -0.665896 5 6 0 -1.814255 -1.297474 0.290346 6 1 0 -1.783826 -2.151178 -0.393684 7 1 0 -1.091613 -1.459677 1.093012 8 1 0 -2.822003 -1.197455 0.700381 9 1 0 2.095555 -0.239573 -1.512627 10 1 0 1.834161 1.319375 -0.565093 11 1 0 2.941771 0.416309 1.216893 12 7 0 -1.338937 1.339162 0.593946 13 1 0 -0.385476 1.630133 0.789018 14 1 0 -1.882461 2.150663 0.319350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433587 0.000000 3 O 1.391310 1.476263 0.000000 4 S 3.367119 4.349405 2.981336 0.000000 5 C 4.207716 4.729606 3.265383 1.807636 0.000000 6 H 4.490387 5.026618 3.647164 2.372039 1.094365 7 H 3.899288 4.104435 2.704414 2.408862 1.092151 8 H 5.194532 5.700722 4.232993 2.425585 1.092560 9 H 1.087973 2.147164 2.113217 3.573516 4.433563 10 H 1.089934 2.185374 2.112081 3.390675 4.570625 11 H 1.997019 1.024413 1.984441 4.695596 5.139585 12 N 3.703187 4.464157 3.234024 1.721964 2.696284 13 H 3.071945 3.748242 2.736903 2.279785 3.295598 14 H 4.420219 5.301290 4.153445 2.278801 3.448934 6 7 8 9 10 6 H 0.000000 7 H 1.779774 0.000000 8 H 1.784483 1.793646 0.000000 9 H 4.467199 4.293722 5.476981 0.000000 10 H 5.016368 4.362636 5.442032 1.842950 0.000000 11 H 5.614020 4.450040 6.007671 2.931986 2.284250 12 N 3.654561 2.853723 2.940278 4.327331 3.378212 13 H 4.201486 3.184018 3.733600 3.866379 2.618583 14 H 4.361650 3.776050 3.498259 4.989387 3.909803 11 12 13 14 11 H 0.000000 12 N 4.423142 0.000000 13 H 3.567495 1.015778 0.000000 14 H 5.204497 1.014572 1.653028 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8556759 1.3262944 1.2184485 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 304.2716176223 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 304.2666980415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.011408 0.244202 -0.541768 2 N 2 1.830 1.100 2.806788 -0.314601 0.511930 3 O 3 1.750 1.100 1.339807 -0.466896 0.447694 4 S 4 2.018 1.100 -1.352499 0.165377 -0.665896 5 C 5 1.925 1.100 -1.814255 -1.297474 0.290346 6 H 6 1.443 1.100 -1.783826 -2.151178 -0.393684 7 H 7 1.443 1.100 -1.091613 -1.459677 1.093012 8 H 8 1.443 1.100 -2.822003 -1.197455 0.700381 9 H 9 1.443 1.100 2.095555 -0.239573 -1.512627 10 H 10 1.443 1.100 1.834161 1.319375 -0.565093 11 H 11 1.443 1.100 2.941771 0.416309 1.216893 12 N 12 1.830 1.100 -1.338937 1.339162 0.593946 13 H 13 1.443 1.100 -0.385476 1.630133 0.789018 14 H 14 1.443 1.100 -1.882461 2.150663 0.319350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00656 SCF Done: E(RwB97XD) = -663.721819248 A.U. after 10 cycles Convg = 0.7861D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000533625 -0.000688546 0.000313668 2 7 0.001792778 0.000600199 0.000156227 3 8 0.002056496 -0.000131916 0.001936665 4 16 -0.005458592 0.001051658 -0.001690073 5 6 -0.000159613 -0.000217715 -0.000488184 6 1 -0.000245521 0.000094128 -0.000058730 7 1 0.000111317 -0.000104689 -0.000324850 8 1 0.000198693 0.000001215 0.000182591 9 1 -0.000004853 -0.000116992 0.000066868 10 1 0.000009224 -0.000070231 -0.000036469 11 1 0.000143227 0.000083960 -0.000058947 12 7 0.000952969 -0.000439884 0.000018199 13 1 0.000065242 -0.000025791 -0.000178855 14 1 0.000005006 -0.000035394 0.000161888 ------------------------------------------------------------------- Cartesian Forces: Max 0.005458592 RMS 0.001069258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt177 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 7.36341 # OF POINTS ALONG THE PATH = 177 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013476 0.241536 -0.540625 2 7 0 2.812717 -0.312634 0.512473 3 8 0 1.345685 -0.467217 0.453351 4 16 0 -1.360381 0.166881 -0.668352 5 6 0 -1.814800 -1.298140 0.288200 6 1 0 -1.794852 -2.149476 -0.399201 7 1 0 -1.083317 -1.465129 1.081841 8 1 0 -2.817470 -1.196646 0.710200 9 1 0 2.095320 -0.245405 -1.510081 10 1 0 1.834708 1.316380 -0.566974 11 1 0 2.948831 0.420743 1.214653 12 7 0 -1.335816 1.337675 0.594038 13 1 0 -0.380939 1.628881 0.781244 14 1 0 -1.882609 2.149358 0.326748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433494 0.000000 3 O 1.391497 1.476338 0.000000 4 S 3.377099 4.363373 2.997180 0.000000 5 C 4.208711 4.736605 3.272060 1.807699 0.000000 6 H 4.498922 5.043296 3.663306 2.372070 1.094391 7 H 3.890402 4.102621 2.700162 2.409024 1.092163 8 H 5.193358 5.702593 4.234371 2.425432 1.092580 9 H 1.087959 2.147068 2.113343 3.580552 4.430700 10 H 1.089927 2.185267 2.112209 3.397090 4.570115 11 H 1.996999 1.024415 1.984472 4.709507 5.148306 12 N 3.702261 4.465478 3.235410 1.721915 2.696383 13 H 3.066804 3.747153 2.735392 2.279930 3.296437 14 H 4.423980 5.304902 4.157448 2.278851 3.448380 6 7 8 9 10 6 H 0.000000 7 H 1.779915 0.000000 8 H 1.784489 1.793735 0.000000 9 H 4.471352 4.278962 5.474488 0.000000 10 H 5.021356 4.355485 5.439599 1.842970 0.000000 11 H 5.631437 4.453354 6.010045 2.931963 2.284214 12 N 3.654786 2.856119 2.937954 4.325061 3.376482 13 H 4.203401 3.186940 3.731666 3.859401 2.612363 14 H 4.360582 3.778035 3.495246 4.993270 3.912932 11 12 13 14 11 H 0.000000 12 N 4.425396 0.000000 13 H 3.568586 1.015695 0.000000 14 H 5.207619 1.014523 1.653020 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8554631 1.3207898 1.2141244 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 304.0141844838 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 304.0092641059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.013476 0.241536 -0.540625 2 N 2 1.830 1.100 2.812717 -0.312634 0.512473 3 O 3 1.750 1.100 1.345685 -0.467217 0.453351 4 S 4 2.018 1.100 -1.360381 0.166881 -0.668352 5 C 5 1.925 1.100 -1.814800 -1.298140 0.288200 6 H 6 1.443 1.100 -1.794852 -2.149476 -0.399201 7 H 7 1.443 1.100 -1.083317 -1.465129 1.081841 8 H 8 1.443 1.100 -2.817470 -1.196646 0.710200 9 H 9 1.443 1.100 2.095320 -0.245405 -1.510081 10 H 10 1.443 1.100 1.834708 1.316380 -0.566974 11 H 11 1.443 1.100 2.948831 0.420743 1.214653 12 N 12 1.830 1.100 -1.335816 1.337675 0.594038 13 H 13 1.443 1.100 -0.380939 1.628881 0.781244 14 H 14 1.443 1.100 -1.882609 2.149358 0.326748 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00656 SCF Done: E(RwB97XD) = -663.722018115 A.U. after 10 cycles Convg = 0.8251D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000500919 -0.000666842 0.000276746 2 7 0.001654468 0.000568633 0.000155576 3 8 0.001913158 -0.000058772 0.001827289 4 16 -0.005091240 0.000987417 -0.001551047 5 6 -0.000159843 -0.000226584 -0.000474249 6 1 -0.000238875 0.000102452 -0.000043533 7 1 0.000084107 -0.000100856 -0.000328887 8 1 0.000210500 -0.000001261 0.000162668 9 1 -0.000005100 -0.000113499 0.000065684 10 1 0.000010916 -0.000068775 -0.000039394 11 1 0.000131902 0.000078595 -0.000060111 12 7 0.000908689 -0.000467911 0.000028733 13 1 0.000090331 -0.000028094 -0.000158199 14 1 -0.000009932 -0.000004502 0.000138723 ------------------------------------------------------------------- Cartesian Forces: Max 0.005091240 RMS 0.000998548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt178 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 7.49730 # OF POINTS ALONG THE PATH = 178 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015551 0.238782 -0.539555 2 7 0 2.818566 -0.310652 0.513039 3 8 0 1.351511 -0.467347 0.459055 4 16 0 -1.368226 0.168390 -0.670761 5 6 0 -1.815400 -1.298849 0.285927 6 1 0 -1.806021 -2.147733 -0.404677 7 1 0 -1.075353 -1.470693 1.070431 8 1 0 -2.812804 -1.195898 0.719740 9 1 0 2.095053 -0.251515 -1.507498 10 1 0 1.835372 1.313299 -0.569122 11 1 0 2.955876 0.425302 1.212284 12 7 0 -1.332583 1.336087 0.594169 13 1 0 -0.376206 1.627545 0.773363 14 1 0 -1.882787 2.148006 0.334302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433410 0.000000 3 O 1.391685 1.476387 0.000000 4 S 3.387052 4.377224 3.012908 0.000000 5 C 4.209741 4.743601 3.278825 1.807763 0.000000 6 H 4.507556 5.060027 3.679638 2.372106 1.094361 7 H 3.881758 4.101095 2.696322 2.409174 1.092083 8 H 5.192027 5.704271 4.235594 2.425197 1.092523 9 H 1.087946 2.146983 2.113472 3.587583 4.427745 10 H 1.089920 2.185168 2.112337 3.403555 4.569744 11 H 1.996983 1.024415 1.984481 4.723317 5.157122 12 N 3.701271 4.466583 3.236508 1.721870 2.696482 13 H 3.061522 3.745790 2.733563 2.280073 3.297371 14 H 4.427844 5.308452 4.161287 2.278992 3.447853 6 7 8 9 10 6 H 0.000000 7 H 1.779945 0.000000 8 H 1.784353 1.793665 0.000000 9 H 4.475515 4.264221 5.471700 0.000000 10 H 5.026483 4.348685 5.437166 1.842994 0.000000 11 H 5.648959 4.457098 6.012367 2.931947 2.284180 12 N 3.654974 2.858498 2.935604 4.322750 3.374863 13 H 4.205339 3.190006 3.729842 3.852312 2.606164 14 H 4.359513 3.780055 3.492161 4.997313 3.916327 11 12 13 14 11 H 0.000000 12 N 4.427468 0.000000 13 H 3.569427 1.015734 0.000000 14 H 5.210684 1.014627 1.653312 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8554960 1.3153482 1.2098583 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 303.7608385731 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 303.7559174746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.015551 0.238782 -0.539555 2 N 2 1.830 1.100 2.818566 -0.310652 0.513039 3 O 3 1.750 1.100 1.351511 -0.467347 0.459055 4 S 4 2.018 1.100 -1.368226 0.168390 -0.670761 5 C 5 1.925 1.100 -1.815400 -1.298849 0.285927 6 H 6 1.443 1.100 -1.806021 -2.147733 -0.404677 7 H 7 1.443 1.100 -1.075353 -1.470693 1.070431 8 H 8 1.443 1.100 -2.812804 -1.195898 0.719740 9 H 9 1.443 1.100 2.095053 -0.251515 -1.507498 10 H 10 1.443 1.100 1.835372 1.313299 -0.569122 11 H 11 1.443 1.100 2.955876 0.425302 1.212284 12 N 12 1.830 1.100 -1.332583 1.336087 0.594169 13 H 13 1.443 1.100 -0.376206 1.627545 0.773363 14 H 14 1.443 1.100 -1.882787 2.148006 0.334302 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00656 SCF Done: E(RwB97XD) = -663.722204588 A.U. after 10 cycles Convg = 0.8148D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000469589 -0.000648513 0.000243844 2 7 0.001528554 0.000541452 0.000151728 3 8 0.001781041 0.000005493 0.001728438 4 16 -0.004753265 0.000924033 -0.001428078 5 6 -0.000163752 -0.000209393 -0.000495590 6 1 -0.000227191 0.000084967 -0.000055428 7 1 0.000101514 -0.000102285 -0.000290630 8 1 0.000173806 0.000002830 0.000163955 9 1 -0.000005370 -0.000110053 0.000065445 10 1 0.000012004 -0.000067382 -0.000041348 11 1 0.000122345 0.000073745 -0.000061689 12 7 0.000889418 -0.000381675 0.000022426 13 1 0.000008330 -0.000040748 -0.000154636 14 1 0.000062978 -0.000072471 0.000151564 ------------------------------------------------------------------- Cartesian Forces: Max 0.004753265 RMS 0.000933277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt179 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 7.63119 # OF POINTS ALONG THE PATH = 179 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.017612 0.235946 -0.538552 2 7 0 2.824336 -0.308643 0.513619 3 8 0 1.357278 -0.467287 0.464814 4 16 0 -1.376006 0.169878 -0.673123 5 6 0 -1.816050 -1.299591 0.283541 6 1 0 -1.817971 -2.145847 -0.410528 7 1 0 -1.066973 -1.476833 1.058436 8 1 0 -2.807913 -1.194885 0.729843 9 1 0 2.094731 -0.257893 -1.504869 10 1 0 1.836097 1.310131 -0.571508 11 1 0 2.962936 0.430002 1.209768 12 7 0 -1.329381 1.334473 0.594299 13 1 0 -0.371812 1.625203 0.766608 14 1 0 -1.881176 2.147005 0.341101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433333 0.000000 3 O 1.391877 1.476418 0.000000 4 S 3.396927 4.390923 3.028484 0.000000 5 C 4.210781 4.750589 3.285665 1.807812 0.000000 6 H 4.516749 5.077438 3.696754 2.372103 1.094480 7 H 3.872809 4.099241 2.692315 2.409452 1.092243 8 H 5.190549 5.705646 4.236561 2.425129 1.092676 9 H 1.087931 2.146904 2.113607 3.594551 4.424675 10 H 1.089912 2.185074 2.112450 3.410001 4.569456 11 H 1.996977 1.024417 1.984496 4.737020 5.166052 12 N 3.700335 4.467628 3.237474 1.721864 2.696610 13 H 3.056603 3.744212 2.731179 2.280176 3.297513 14 H 4.430179 5.310538 4.163821 2.278789 3.447691 6 7 8 9 10 6 H 0.000000 7 H 1.780290 0.000000 8 H 1.784590 1.793973 0.000000 9 H 4.480088 4.248849 5.468803 0.000000 10 H 5.032088 4.341855 5.434652 1.843029 0.000000 11 H 5.667224 4.460840 6.014423 2.931934 2.284150 12 N 3.655274 2.861420 2.932931 4.320495 3.373418 13 H 4.206881 3.192341 3.726773 3.845711 2.600900 14 H 4.358615 3.782816 3.489726 4.999898 3.918077 11 12 13 14 11 H 0.000000 12 N 4.429544 0.000000 13 H 3.570076 1.015457 0.000000 14 H 5.212303 1.014295 1.652729 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8556624 1.3099812 1.2056614 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 303.5134485987 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 303.5085267087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.017612 0.235946 -0.538552 2 N 2 1.830 1.100 2.824336 -0.308643 0.513619 3 O 3 1.750 1.100 1.357278 -0.467287 0.464814 4 S 4 2.018 1.100 -1.376006 0.169878 -0.673123 5 C 5 1.925 1.100 -1.816050 -1.299591 0.283541 6 H 6 1.443 1.100 -1.817971 -2.145847 -0.410528 7 H 7 1.443 1.100 -1.066973 -1.476833 1.058436 8 H 8 1.443 1.100 -2.807913 -1.194885 0.729843 9 H 9 1.443 1.100 2.094731 -0.257893 -1.504869 10 H 10 1.443 1.100 1.836097 1.310131 -0.571508 11 H 11 1.443 1.100 2.962936 0.430002 1.209768 12 N 12 1.830 1.100 -1.329381 1.334473 0.594299 13 H 13 1.443 1.100 -0.371812 1.625203 0.766608 14 H 14 1.443 1.100 -1.881176 2.147005 0.341101 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00657 SCF Done: E(RwB97XD) = -663.722379868 A.U. after 10 cycles Convg = 0.9941D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000440003 -0.000629074 0.000214850 2 7 0.001414555 0.000518523 0.000143384 3 8 0.001682098 0.000056799 0.001655600 4 16 -0.004457246 0.000883973 -0.001318982 5 6 -0.000167709 -0.000257855 -0.000426190 6 1 -0.000223551 0.000135805 0.000006911 7 1 0.000001553 -0.000087608 -0.000357518 8 1 0.000264393 -0.000011519 0.000105074 9 1 -0.000005978 -0.000107217 0.000065296 10 1 0.000013174 -0.000067327 -0.000043803 11 1 0.000110348 0.000068388 -0.000063541 12 7 0.000831727 -0.000622426 0.000060136 13 1 0.000220529 -0.000023266 -0.000109632 14 1 -0.000123895 0.000142803 0.000068416 ------------------------------------------------------------------- Cartesian Forces: Max 0.004457246 RMS 0.000882053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt180 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.017610 0.235939 -0.538537 2 7 0 2.824319 -0.308649 0.513612 3 8 0 1.357304 -0.467293 0.464815 4 16 0 -1.376014 0.169899 -0.673114 5 6 0 -1.816041 -1.299594 0.283529 6 1 0 -1.817701 -2.145831 -0.410137 7 1 0 -1.067531 -1.476597 1.058471 8 1 0 -2.807756 -1.195072 0.729320 9 1 0 2.094751 -0.257898 -1.504821 10 1 0 1.836078 1.310105 -0.571494 11 1 0 2.962877 0.429982 1.209741 12 7 0 -1.329319 1.334421 0.594293 13 1 0 -0.371485 1.625562 0.765991 14 1 0 -1.882121 2.146916 0.341538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433308 0.000000 3 O 1.391852 1.476375 0.000000 4 S 3.396933 4.390914 3.028518 0.000000 5 C 4.210764 4.750564 3.285683 1.807816 0.000000 6 H 4.516516 5.077096 3.696443 2.372098 1.094209 7 H 3.873152 4.099692 2.692759 2.409252 1.091848 8 H 5.190319 5.705485 4.236432 2.424841 1.092316 9 H 1.087902 2.146839 2.113561 3.594573 4.424661 10 H 1.089896 2.185050 2.112417 3.409975 4.569417 11 H 1.996912 1.024387 1.984409 4.736956 5.165981 12 N 3.700256 4.467538 3.237419 1.721804 2.696573 13 H 3.056243 3.744066 2.731201 2.280143 3.297885 14 H 4.431057 5.311308 4.164512 2.279092 3.447632 6 7 8 9 10 6 H 0.000000 7 H 1.779730 0.000000 8 H 1.783961 1.793316 0.000000 9 H 4.479944 4.249202 5.468479 0.000000 10 H 5.031861 4.342055 5.434449 1.842998 0.000000 11 H 5.666810 4.461178 6.014301 2.931837 2.284095 12 N 3.655071 2.861086 2.932975 4.320417 3.373335 13 H 4.206925 3.192712 3.727296 3.845299 2.600330 14 H 4.358537 3.782512 3.489422 5.000768 3.919041 11 12 13 14 11 H 0.000000 12 N 4.429416 0.000000 13 H 3.569915 1.015720 0.000000 14 H 5.213026 1.014704 1.653478 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8558511 1.3099904 1.2056640 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 303.5170555172 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 303.5121338951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.017610 0.235939 -0.538537 2 N 2 1.830 1.100 2.824319 -0.308649 0.513612 3 O 3 1.750 1.100 1.357304 -0.467293 0.464815 4 S 4 2.018 1.100 -1.376014 0.169899 -0.673114 5 C 5 1.925 1.100 -1.816041 -1.299594 0.283529 6 H 6 1.443 1.100 -1.817701 -2.145831 -0.410137 7 H 7 1.443 1.100 -1.067531 -1.476597 1.058471 8 H 8 1.443 1.100 -2.807756 -1.195072 0.729320 9 H 9 1.443 1.100 2.094751 -0.257898 -1.504821 10 H 10 1.443 1.100 1.836078 1.310105 -0.571494 11 H 11 1.443 1.100 2.962877 0.429982 1.209741 12 N 12 1.830 1.100 -1.329319 1.334421 0.594293 13 H 13 1.443 1.100 -0.371485 1.625562 0.765991 14 H 14 1.443 1.100 -1.882121 2.146916 0.341538 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00656 SCF Done: E(RwB97XD) = -663.722380004 A.U. after 8 cycles Convg = 0.9122D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000439906 -0.000622488 0.000205121 2 7 0.001434855 0.000506862 0.000146081 3 8 0.001652135 0.000041130 0.001664617 4 16 -0.004466116 0.000862967 -0.001348067 5 6 -0.000157042 -0.000136428 -0.000567284 6 1 -0.000211441 0.000009999 -0.000126005 7 1 0.000195895 -0.000116494 -0.000177910 8 1 0.000043715 0.000023474 0.000205210 9 1 -0.000006958 -0.000113815 0.000045567 10 1 0.000013189 -0.000055625 -0.000044607 11 1 0.000121226 0.000083205 -0.000045655 12 7 0.000851284 -0.000311424 0.000028365 13 1 -0.000021336 -0.000043082 -0.000140487 14 1 0.000110689 -0.000128282 0.000155054 ------------------------------------------------------------------- Cartesian Forces: Max 0.004466116 RMS 0.000879201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002298 Magnitude of corrector gradient = 0.0057141408 Magnitude of analytic gradient = 0.0056978740 Magnitude of difference = 0.0002648072 Angle between gradients (degrees)= 2.6542 Pt180 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13386 NET REACTION COORDINATE UP TO THIS POINT = 7.76506 # OF POINTS ALONG THE PATH = 180 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.019620 0.233126 -0.537567 2 7 0 2.829992 -0.306638 0.514190 3 8 0 1.363002 -0.467168 0.470556 4 16 0 -1.383721 0.171353 -0.675449 5 6 0 -1.816688 -1.300329 0.281138 6 1 0 -1.830868 -2.143750 -0.416468 7 1 0 -1.058151 -1.483539 1.045700 8 1 0 -2.802475 -1.193490 0.740710 9 1 0 2.094368 -0.264229 -1.502236 10 1 0 1.836771 1.306965 -0.573898 11 1 0 2.969779 0.434665 1.207238 12 7 0 -1.326239 1.332848 0.594416 13 1 0 -0.367382 1.622210 0.760544 14 1 0 -1.878723 2.146414 0.347192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433262 0.000000 3 O 1.392075 1.476392 0.000000 4 S 3.406693 4.404440 3.043932 0.000000 5 C 4.211771 4.757453 3.292485 1.807862 0.000000 6 H 4.526639 5.095558 3.714638 2.372069 1.094630 7 H 3.863463 4.096981 2.688081 2.409775 1.092474 8 H 5.188625 5.706356 4.236947 2.425111 1.092885 9 H 1.087904 2.146838 2.113762 3.601445 4.421570 10 H 1.089902 2.184980 2.112556 3.416357 4.569117 11 H 1.996939 1.024396 1.984373 4.750453 5.174759 12 N 3.699399 4.468625 3.238428 1.721898 2.696721 13 H 3.051627 3.742238 2.728337 2.280352 3.297203 14 H 4.431766 5.312001 4.165911 2.278528 3.447934 6 7 8 9 10 6 H 0.000000 7 H 1.780703 0.000000 8 H 1.784958 1.794384 0.000000 9 H 4.485417 4.232856 5.465657 0.000000 10 H 5.038233 4.334811 5.431673 1.843046 0.000000 11 H 5.686023 4.464283 6.015601 2.931901 2.284089 12 N 3.655581 2.864884 2.929685 4.318235 3.371982 13 H 4.208277 3.194393 3.722665 3.839145 2.595844 14 H 4.357863 3.786530 3.487568 5.001703 3.918926 11 12 13 14 11 H 0.000000 12 N 4.431485 0.000000 13 H 3.570217 1.015252 0.000000 14 H 5.213228 1.014026 1.652211 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8559193 1.3047109 1.2015382 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 303.2706038382 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 303.2656809361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.019620 0.233126 -0.537567 2 N 2 1.830 1.100 2.829992 -0.306638 0.514190 3 O 3 1.750 1.100 1.363002 -0.467168 0.470556 4 S 4 2.018 1.100 -1.383721 0.171353 -0.675449 5 C 5 1.925 1.100 -1.816688 -1.300329 0.281138 6 H 6 1.443 1.100 -1.830868 -2.143750 -0.416468 7 H 7 1.443 1.100 -1.058151 -1.483539 1.045700 8 H 8 1.443 1.100 -2.802475 -1.193490 0.740710 9 H 9 1.443 1.100 2.094368 -0.264229 -1.502236 10 H 10 1.443 1.100 1.836771 1.306965 -0.573898 11 H 11 1.443 1.100 2.969779 0.434665 1.207238 12 N 12 1.830 1.100 -1.326239 1.332848 0.594416 13 H 13 1.443 1.100 -0.367382 1.622210 0.760544 14 H 14 1.443 1.100 -1.878723 2.146414 0.347192 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00657 SCF Done: E(RwB97XD) = -663.722545217 A.U. after 11 cycles Convg = 0.4078D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408594 -0.000602708 0.000196317 2 7 0.001319050 0.000494369 0.000131281 3 8 0.001594066 0.000086054 0.001594303 4 16 -0.004215136 0.000854339 -0.001224326 5 6 -0.000154323 -0.000319149 -0.000331959 6 1 -0.000223760 0.000198817 0.000087809 7 1 -0.000138359 -0.000066379 -0.000447719 8 1 0.000386063 -0.000030716 0.000021271 9 1 -0.000005653 -0.000112634 0.000060995 10 1 0.000013554 -0.000065869 -0.000045262 11 1 0.000114923 0.000076195 -0.000057124 12 7 0.000799299 -0.000811928 0.000086845 13 1 0.000386586 -0.000019898 -0.000081908 14 1 -0.000284905 0.000319508 0.000009477 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215136 RMS 0.000845932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt181 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.019622 0.233042 -0.537608 2 7 0 2.829965 -0.306627 0.514187 3 8 0 1.363014 -0.467093 0.470617 4 16 0 -1.383725 0.171393 -0.675429 5 6 0 -1.816717 -1.300358 0.281063 6 1 0 -1.830025 -2.143815 -0.415718 7 1 0 -1.059651 -1.482920 1.046068 8 1 0 -2.802438 -1.194007 0.739144 9 1 0 2.094340 -0.264526 -1.502158 10 1 0 1.836841 1.306870 -0.574114 11 1 0 2.969894 0.434801 1.207080 12 7 0 -1.326001 1.332704 0.594459 13 1 0 -0.366511 1.623113 0.758934 14 1 0 -1.881120 2.146066 0.348556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433237 0.000000 3 O 1.392063 1.476344 0.000000 4 S 3.406694 4.404415 3.043955 0.000000 5 C 4.211773 4.757468 3.292560 1.807874 0.000000 6 H 4.525935 5.094653 3.713823 2.372093 1.094121 7 H 3.864515 4.098253 2.689304 2.409425 1.091656 8 H 5.188335 5.706313 4.236921 2.424475 1.092151 9 H 1.087894 2.146757 2.113696 3.601450 4.421447 10 H 1.089884 2.184963 2.112562 3.416375 4.569185 11 H 1.996913 1.024401 1.984403 4.750498 5.174933 12 N 3.699192 4.468322 3.238118 1.721799 2.696671 13 H 3.050730 3.741825 2.728250 2.280266 3.298203 14 H 4.434043 5.313893 4.167482 2.279316 3.447687 6 7 8 9 10 6 H 0.000000 7 H 1.779629 0.000000 8 H 1.783657 1.793036 0.000000 9 H 4.484720 4.233863 5.464961 0.000000 10 H 5.037680 4.335618 5.431569 1.843056 0.000000 11 H 5.685241 4.465514 6.015962 2.931830 2.284068 12 N 3.655227 2.864024 2.930028 4.318064 3.371914 13 H 4.208495 3.195361 3.724284 3.838165 2.594569 14 H 4.357730 3.785615 3.486757 5.004036 3.921582 11 12 13 14 11 H 0.000000 12 N 4.431281 0.000000 13 H 3.569947 1.015879 0.000000 14 H 5.215154 1.014980 1.654065 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8562673 1.3047213 1.2015506 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 303.2742503483 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 303.2693279418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.019622 0.233042 -0.537608 2 N 2 1.830 1.100 2.829965 -0.306627 0.514187 3 O 3 1.750 1.100 1.363014 -0.467093 0.470617 4 S 4 2.018 1.100 -1.383725 0.171393 -0.675429 5 C 5 1.925 1.100 -1.816717 -1.300358 0.281063 6 H 6 1.443 1.100 -1.830025 -2.143815 -0.415718 7 H 7 1.443 1.100 -1.059651 -1.482920 1.046068 8 H 8 1.443 1.100 -2.802438 -1.194007 0.739144 9 H 9 1.443 1.100 2.094340 -0.264526 -1.502158 10 H 10 1.443 1.100 1.836841 1.306870 -0.574114 11 H 11 1.443 1.100 2.969894 0.434801 1.207080 12 N 12 1.830 1.100 -1.326001 1.332704 0.594459 13 H 13 1.443 1.100 -0.366511 1.623113 0.758934 14 H 14 1.443 1.100 -1.881120 2.146066 0.348556 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00657 SCF Done: E(RwB97XD) = -663.722545750 A.U. after 9 cycles Convg = 0.8356D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000411638 -0.000624547 0.000176530 2 7 0.001351965 0.000498910 0.000141074 3 8 0.001570583 0.000087598 0.001610166 4 16 -0.004235439 0.000822339 -0.001272243 5 6 -0.000160463 -0.000089441 -0.000646935 6 1 -0.000196477 -0.000035422 -0.000165278 7 1 0.000273847 -0.000127502 -0.000086530 8 1 -0.000059071 0.000039068 0.000238492 9 1 -0.000007980 -0.000104802 0.000049460 10 1 0.000011749 -0.000054116 -0.000045205 11 1 0.000107503 0.000070231 -0.000052771 12 7 0.000855271 -0.000113624 0.000001385 13 1 -0.000198814 -0.000057361 -0.000150050 14 1 0.000275687 -0.000311332 0.000201904 ------------------------------------------------------------------- Cartesian Forces: Max 0.004235439 RMS 0.000841335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000013605 Magnitude of corrector gradient = 0.0054758913 Magnitude of analytic gradient = 0.0054524768 Magnitude of difference = 0.0007101167 Angle between gradients (degrees)= 7.4473 Pt181 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.019607 0.233011 -0.537635 2 7 0 2.829937 -0.306624 0.514183 3 8 0 1.362996 -0.467046 0.470630 4 16 0 -1.383690 0.171387 -0.675411 5 6 0 -1.816751 -1.300358 0.281018 6 1 0 -1.830308 -2.143835 -0.416025 7 1 0 -1.059044 -1.483151 1.045886 8 1 0 -2.802542 -1.193887 0.739727 9 1 0 2.094317 -0.264573 -1.502165 10 1 0 1.836836 1.306841 -0.574173 11 1 0 2.969853 0.434812 1.207046 12 7 0 -1.326020 1.332714 0.594457 13 1 0 -0.367040 1.622948 0.759589 14 1 0 -1.880004 2.145880 0.347967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433235 0.000000 3 O 1.392055 1.476329 0.000000 4 S 3.406642 4.404347 3.043893 0.000000 5 C 4.211776 4.757477 3.292591 1.807853 0.000000 6 H 4.526150 5.094950 3.714158 2.372130 1.094306 7 H 3.864045 4.097694 2.688803 2.409513 1.092043 8 H 5.188527 5.706393 4.237029 2.424815 1.092489 9 H 1.087883 2.146757 2.113705 3.601404 4.421430 10 H 1.089886 2.184957 2.112537 3.416327 4.569195 11 H 1.996899 1.024384 1.984351 4.750408 5.174933 12 N 3.699216 4.468316 3.238097 1.721793 2.696688 13 H 3.051360 3.742209 2.728478 2.280313 3.297940 14 H 4.432869 5.312810 4.166471 2.278651 3.447468 6 7 8 9 10 6 H 0.000000 7 H 1.780038 0.000000 8 H 1.784209 1.793653 0.000000 9 H 4.484864 4.233342 5.465247 0.000000 10 H 5.037869 4.335294 5.431740 1.843043 0.000000 11 H 5.685537 4.465038 6.015945 2.931814 2.284054 12 N 3.655375 2.864291 2.930005 4.318085 3.371947 13 H 4.208547 3.195103 3.723791 3.838820 2.595364 14 H 4.357500 3.785622 3.486918 5.002849 3.920361 11 12 13 14 11 H 0.000000 12 N 4.431255 0.000000 13 H 3.570258 1.015455 0.000000 14 H 5.214105 1.014345 1.652862 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8562867 1.3047481 1.2015800 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 303.2782014163 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 303.2732789523 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.019607 0.233011 -0.537635 2 N 2 1.830 1.100 2.829937 -0.306624 0.514183 3 O 3 1.750 1.100 1.362996 -0.467046 0.470630 4 S 4 2.018 1.100 -1.383690 0.171387 -0.675411 5 C 5 1.925 1.100 -1.816751 -1.300358 0.281018 6 H 6 1.443 1.100 -1.830308 -2.143835 -0.416025 7 H 7 1.443 1.100 -1.059044 -1.483151 1.045886 8 H 8 1.443 1.100 -2.802542 -1.193887 0.739727 9 H 9 1.443 1.100 2.094317 -0.264573 -1.502165 10 H 10 1.443 1.100 1.836836 1.306841 -0.574173 11 H 11 1.443 1.100 2.969853 0.434812 1.207046 12 N 12 1.830 1.100 -1.326020 1.332714 0.594457 13 H 13 1.443 1.100 -0.367040 1.622948 0.759589 14 H 14 1.443 1.100 -1.880004 2.145880 0.347967 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00657 SCF Done: E(RwB97XD) = -663.722546008 A.U. after 8 cycles Convg = 0.8567D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000409875 -0.000607966 0.000182674 2 7 0.001355660 0.000489951 0.000138088 3 8 0.001561609 0.000078135 0.001607873 4 16 -0.004217854 0.000819079 -0.001272003 5 6 -0.000142220 -0.000185351 -0.000460554 6 1 -0.000210790 0.000055354 -0.000077959 7 1 0.000076978 -0.000098675 -0.000253104 8 1 0.000145506 0.000012209 0.000136655 9 1 -0.000008159 -0.000111801 0.000044253 10 1 0.000012952 -0.000055389 -0.000046570 11 1 0.000114274 0.000080369 -0.000046097 12 7 0.000798762 -0.000557542 0.000063940 13 1 0.000191802 -0.000034059 -0.000104075 14 1 -0.000088395 0.000115686 0.000086878 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217854 RMS 0.000835081 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004015 Magnitude of corrector gradient = 0.0054106781 Magnitude of analytic gradient = 0.0054119430 Magnitude of difference = 0.0003421089 Angle between gradients (degrees)= 3.6229 Pt181 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.019601 0.233068 -0.537594 2 7 0 2.829942 -0.306630 0.514186 3 8 0 1.363001 -0.467084 0.470607 4 16 0 -1.383714 0.171377 -0.675427 5 6 0 -1.816718 -1.300339 0.281087 6 1 0 -1.830569 -2.143755 -0.416036 7 1 0 -1.058991 -1.483288 1.045809 8 1 0 -2.802375 -1.193697 0.739922 9 1 0 2.094340 -0.264396 -1.502177 10 1 0 1.836784 1.306894 -0.574030 11 1 0 2.969766 0.434726 1.207136 12 7 0 -1.326134 1.332770 0.594421 13 1 0 -0.367013 1.622419 0.759996 14 1 0 -1.879600 2.146351 0.347711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433238 0.000000 3 O 1.392051 1.476334 0.000000 4 S 3.406663 4.404380 3.043923 0.000000 5 C 4.211760 4.757440 3.292543 1.807861 0.000000 6 H 4.526353 5.095165 3.714330 2.372087 1.094314 7 H 3.864036 4.097675 2.688786 2.409567 1.091980 8 H 5.188368 5.706211 4.236845 2.424714 1.092439 9 H 1.087877 2.146768 2.113721 3.601427 4.421491 10 H 1.089886 2.184957 2.112519 3.416327 4.569132 11 H 1.996888 1.024372 1.984296 4.750387 5.174789 12 N 3.699290 4.468449 3.238248 1.721819 2.696686 13 H 3.051223 3.741948 2.728135 2.280272 3.297501 14 H 4.432627 5.312684 4.166486 2.278867 3.447908 6 7 8 9 10 6 H 0.000000 7 H 1.780040 0.000000 8 H 1.784168 1.793549 0.000000 9 H 4.485153 4.233370 5.465202 0.000000 10 H 5.037997 4.335263 5.431503 1.843025 0.000000 11 H 5.685637 4.464939 6.015618 2.931811 2.284048 12 N 3.655366 2.864489 2.929760 4.318137 3.371943 13 H 4.208220 3.194674 3.723157 3.838718 2.595362 14 H 4.357835 3.786162 3.487301 5.002597 3.919924 11 12 13 14 11 H 0.000000 12 N 4.431327 0.000000 13 H 3.569964 1.015492 0.000000 14 H 5.213887 1.014448 1.652998 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8561873 1.3047364 1.2015640 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 303.2767068901 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 303.2717843493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.019601 0.233068 -0.537594 2 N 2 1.830 1.100 2.829942 -0.306630 0.514186 3 O 3 1.750 1.100 1.363001 -0.467084 0.470607 4 S 4 2.018 1.100 -1.383714 0.171377 -0.675427 5 C 5 1.925 1.100 -1.816718 -1.300339 0.281087 6 H 6 1.443 1.100 -1.830569 -2.143755 -0.416036 7 H 7 1.443 1.100 -1.058991 -1.483288 1.045809 8 H 8 1.443 1.100 -2.802375 -1.193697 0.739922 9 H 9 1.443 1.100 2.094340 -0.264396 -1.502177 10 H 10 1.443 1.100 1.836784 1.306894 -0.574030 11 H 11 1.443 1.100 2.969766 0.434726 1.207136 12 N 12 1.830 1.100 -1.326134 1.332770 0.594421 13 H 13 1.443 1.100 -0.367013 1.622419 0.759996 14 H 14 1.443 1.100 -1.879600 2.146351 0.347711 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00657 SCF Done: E(RwB97XD) = -663.722545918 A.U. after 7 cycles Convg = 0.6680D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000410346 -0.000597062 0.000187289 2 7 0.001347364 0.000486254 0.000136178 3 8 0.001557798 0.000069908 0.001603870 4 16 -0.004219284 0.000830627 -0.001263255 5 6 -0.000159590 -0.000177436 -0.000512492 6 1 -0.000207182 0.000055056 -0.000069895 7 1 0.000111860 -0.000103046 -0.000230170 8 1 0.000114114 0.000011874 0.000151503 9 1 -0.000008057 -0.000117847 0.000042478 10 1 0.000013908 -0.000054629 -0.000046880 11 1 0.000123112 0.000088106 -0.000042630 12 7 0.000796107 -0.000499615 0.000056718 13 1 0.000158931 -0.000028520 -0.000107639 14 1 -0.000039426 0.000036329 0.000094926 ------------------------------------------------------------------- Cartesian Forces: Max 0.004219284 RMS 0.000833626 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000446 Magnitude of corrector gradient = 0.0053950954 Magnitude of analytic gradient = 0.0054025133 Magnitude of difference = 0.0001497166 Angle between gradients (degrees)= 1.5870 Pt181 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.019614 0.233050 -0.537606 2 7 0 2.829956 -0.306623 0.514189 3 8 0 1.363018 -0.467074 0.470630 4 16 0 -1.383750 0.171409 -0.675431 5 6 0 -1.816753 -1.300356 0.281043 6 1 0 -1.829599 -2.143930 -0.415577 7 1 0 -1.059808 -1.482641 1.046340 8 1 0 -2.802664 -1.194186 0.738891 9 1 0 2.094336 -0.264444 -1.502184 10 1 0 1.836832 1.306886 -0.574080 11 1 0 2.969789 0.434757 1.207125 12 7 0 -1.325962 1.332673 0.594472 13 1 0 -0.366639 1.623420 0.758887 14 1 0 -1.881267 2.145772 0.348568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433238 0.000000 3 O 1.392061 1.476329 0.000000 4 S 3.406712 4.404433 3.043987 0.000000 5 C 4.211797 4.757495 3.292605 1.807879 0.000000 6 H 4.525634 5.094272 3.713491 2.372151 1.094103 7 H 3.864625 4.098350 2.689406 2.409423 1.091729 8 H 5.188527 5.706546 4.237165 2.424557 1.092208 9 H 1.087886 2.146782 2.113736 3.601468 4.421496 10 H 1.089891 2.184956 2.112547 3.416391 4.569204 11 H 1.996898 1.024382 1.984298 4.750440 5.174865 12 N 3.699142 4.468264 3.238061 1.721780 2.696657 13 H 3.050939 3.742080 2.728548 2.280377 3.298429 14 H 4.434037 5.313877 4.167404 2.279080 3.447394 6 7 8 9 10 6 H 0.000000 7 H 1.779630 0.000000 8 H 1.783723 1.793119 0.000000 9 H 4.484467 4.234100 5.465112 0.000000 10 H 5.037456 4.335637 5.431775 1.843031 0.000000 11 H 5.684797 4.465414 6.016138 2.931835 2.284052 12 N 3.655218 2.863742 2.930278 4.318007 3.371861 13 H 4.208628 3.195423 3.724718 3.838343 2.594664 14 H 4.357537 3.785111 3.486638 5.003983 3.921642 11 12 13 14 11 H 0.000000 12 N 4.431148 0.000000 13 H 3.570097 1.015808 0.000000 14 H 5.215117 1.014871 1.653878 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8563129 1.3047155 1.2015502 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 303.2749236751 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 303.2700013164 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.019614 0.233050 -0.537606 2 N 2 1.830 1.100 2.829956 -0.306623 0.514189 3 O 3 1.750 1.100 1.363018 -0.467074 0.470630 4 S 4 2.018 1.100 -1.383750 0.171409 -0.675431 5 C 5 1.925 1.100 -1.816753 -1.300356 0.281043 6 H 6 1.443 1.100 -1.829599 -2.143930 -0.415577 7 H 7 1.443 1.100 -1.059808 -1.482641 1.046340 8 H 8 1.443 1.100 -2.802664 -1.194186 0.738891 9 H 9 1.443 1.100 2.094336 -0.264444 -1.502184 10 H 10 1.443 1.100 1.836832 1.306886 -0.574080 11 H 11 1.443 1.100 2.969789 0.434757 1.207125 12 N 12 1.830 1.100 -1.325962 1.332673 0.594472 13 H 13 1.443 1.100 -0.366639 1.623420 0.758887 14 H 14 1.443 1.100 -1.881267 2.145772 0.348568 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00657 SCF Done: E(RwB97XD) = -663.722545657 A.U. after 8 cycles Convg = 0.8051D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408885 -0.000601578 0.000187654 2 7 0.001350071 0.000490229 0.000140044 3 8 0.001559039 0.000073206 0.001597317 4 16 -0.004219228 0.000808757 -0.001271091 5 6 -0.000148935 -0.000086678 -0.000583557 6 1 -0.000202154 -0.000039559 -0.000176704 7 1 0.000239332 -0.000119478 -0.000118747 8 1 -0.000025926 0.000034691 0.000220044 9 1 -0.000007948 -0.000115099 0.000048462 10 1 0.000013075 -0.000057766 -0.000045611 11 1 0.000122376 0.000083219 -0.000048512 12 7 0.000823411 -0.000177450 0.000007144 13 1 -0.000132337 -0.000062337 -0.000151553 14 1 0.000220338 -0.000230155 0.000195110 ------------------------------------------------------------------- Cartesian Forces: Max 0.004219228 RMS 0.000834163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004022 Magnitude of corrector gradient = 0.0053781596 Magnitude of analytic gradient = 0.0054059966 Magnitude of difference = 0.0005117173 Angle between gradients (degrees)= 5.4315 Pt181 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.019602 0.233054 -0.537605 2 7 0 2.829935 -0.306632 0.514183 3 8 0 1.362997 -0.467080 0.470601 4 16 0 -1.383698 0.171376 -0.675414 5 6 0 -1.816730 -1.300339 0.281066 6 1 0 -1.830541 -2.143803 -0.416160 7 1 0 -1.058764 -1.483282 1.045816 8 1 0 -2.802485 -1.193725 0.740066 9 1 0 2.094338 -0.264439 -1.502175 10 1 0 1.836794 1.306880 -0.574057 11 1 0 2.969792 0.434751 1.207107 12 7 0 -1.326130 1.332771 0.594425 13 1 0 -0.367240 1.622526 0.760094 14 1 0 -1.879260 2.146154 0.347535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433234 0.000000 3 O 1.392048 1.476329 0.000000 4 S 3.406648 4.404354 3.043898 0.000000 5 C 4.211764 4.757445 3.292553 1.807849 0.000000 6 H 4.526345 5.095171 3.714355 2.372116 1.094416 7 H 3.863854 4.097452 2.688580 2.409587 1.092164 8 H 5.188513 5.706322 4.236964 2.424880 1.092594 9 H 1.087879 2.146761 2.113710 3.601418 4.421481 10 H 1.089885 2.184952 2.112517 3.416316 4.569143 11 H 1.996889 1.024379 1.984321 4.750382 5.174831 12 N 3.699296 4.468439 3.238240 1.721814 2.696692 13 H 3.051502 3.742198 2.728365 2.280287 3.297519 14 H 4.432217 5.312292 4.166098 2.278542 3.447701 6 7 8 9 10 6 H 0.000000 7 H 1.780253 0.000000 8 H 1.784428 1.793847 0.000000 9 H 4.485099 4.233189 5.465354 0.000000 10 H 5.038005 4.335118 5.431654 1.843035 0.000000 11 H 5.685696 4.464765 6.015750 2.931808 2.284040 12 N 3.655445 2.864505 2.929850 4.318150 3.371959 13 H 4.208332 3.194665 3.723183 3.838993 2.595642 14 H 4.357675 3.785976 3.487294 5.002187 3.919538 11 12 13 14 11 H 0.000000 12 N 4.431338 0.000000 13 H 3.570212 1.015320 0.000000 14 H 5.213547 1.014150 1.652452 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8562058 1.3047461 1.2015731 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 303.2781360523 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 303.2732134949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.019602 0.233054 -0.537605 2 N 2 1.830 1.100 2.829935 -0.306632 0.514183 3 O 3 1.750 1.100 1.362997 -0.467080 0.470601 4 S 4 2.018 1.100 -1.383698 0.171376 -0.675414 5 C 5 1.925 1.100 -1.816730 -1.300339 0.281066 6 H 6 1.443 1.100 -1.830541 -2.143803 -0.416160 7 H 7 1.443 1.100 -1.058764 -1.483282 1.045816 8 H 8 1.443 1.100 -2.802485 -1.193725 0.740066 9 H 9 1.443 1.100 2.094338 -0.264439 -1.502175 10 H 10 1.443 1.100 1.836794 1.306880 -0.574057 11 H 11 1.443 1.100 2.969792 0.434751 1.207107 12 N 12 1.830 1.100 -1.326130 1.332771 0.594425 13 H 13 1.443 1.100 -0.367240 1.622526 0.760094 14 H 14 1.443 1.100 -1.879260 2.146154 0.347535 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00657 SCF Done: E(RwB97XD) = -663.722545520 A.U. after 9 cycles Convg = 0.5007D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000409861 -0.000599242 0.000182593 2 7 0.001353394 0.000488624 0.000139379 3 8 0.001557651 0.000071540 0.001608035 4 16 -0.004213346 0.000827328 -0.001265753 5 6 -0.000146935 -0.000230691 -0.000431623 6 1 -0.000212574 0.000105182 -0.000022427 7 1 0.000017242 -0.000091331 -0.000309013 8 1 0.000208773 0.000000182 0.000105938 9 1 -0.000008222 -0.000115259 0.000042765 10 1 0.000013607 -0.000054699 -0.000047656 11 1 0.000118981 0.000083272 -0.000044579 12 7 0.000791846 -0.000701471 0.000087243 13 1 0.000318800 -0.000023031 -0.000086351 14 1 -0.000209081 0.000239597 0.000041449 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213346 RMS 0.000839019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000008209 Magnitude of corrector gradient = 0.0054035404 Magnitude of analytic gradient = 0.0054374616 Magnitude of difference = 0.0006145690 Angle between gradients (degrees)= 6.4897 Pt181 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.019602 0.233050 -0.537611 2 7 0 2.829930 -0.306632 0.514181 3 8 0 1.362995 -0.467078 0.470602 4 16 0 -1.383696 0.171386 -0.675417 5 6 0 -1.816718 -1.300345 0.281067 6 1 0 -1.830321 -2.143790 -0.415867 7 1 0 -1.059335 -1.483121 1.045937 8 1 0 -2.802397 -1.193816 0.739524 9 1 0 2.094334 -0.264468 -1.502172 10 1 0 1.836809 1.306877 -0.574091 11 1 0 2.969786 0.434760 1.207099 12 7 0 -1.326048 1.332716 0.594440 13 1 0 -0.366737 1.622856 0.759365 14 1 0 -1.880539 2.146152 0.348244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433232 0.000000 3 O 1.392051 1.476327 0.000000 4 S 3.406645 4.404349 3.043897 0.000000 5 C 4.211755 4.757431 3.292542 1.807861 0.000000 6 H 4.526156 5.094907 3.714089 2.372105 1.094213 7 H 3.864288 4.097960 2.689059 2.409494 1.091816 8 H 5.188323 5.706224 4.236857 2.424571 1.092288 9 H 1.087882 2.146756 2.113704 3.601414 4.421460 10 H 1.089885 2.184957 2.112534 3.416322 4.569153 11 H 1.996885 1.024381 1.984318 4.750372 5.174818 12 N 3.699213 4.468340 3.238139 1.721785 2.696659 13 H 3.050954 3.741887 2.728219 2.280256 3.297926 14 H 4.433485 5.313398 4.167068 2.279130 3.447742 6 7 8 9 10 6 H 0.000000 7 H 1.779824 0.000000 8 H 1.783903 1.793280 0.000000 9 H 4.484955 4.233627 5.465058 0.000000 10 H 5.037854 4.335462 5.431508 1.843035 0.000000 11 H 5.685416 4.465205 6.015728 2.931806 2.284046 12 N 3.655284 2.864249 2.929849 4.318077 3.371913 13 H 4.208428 3.195138 3.723772 3.838413 2.594911 14 H 4.357750 3.785865 3.486877 5.003472 3.920938 11 12 13 14 11 H 0.000000 12 N 4.431238 0.000000 13 H 3.569933 1.015707 0.000000 14 H 5.214609 1.014766 1.653619 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8562940 1.3047488 1.2015759 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 303.2771647367 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 303.2722422489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.019602 0.233050 -0.537611 2 N 2 1.830 1.100 2.829930 -0.306632 0.514181 3 O 3 1.750 1.100 1.362995 -0.467078 0.470602 4 S 4 2.018 1.100 -1.383696 0.171386 -0.675417 5 C 5 1.925 1.100 -1.816718 -1.300345 0.281067 6 H 6 1.443 1.100 -1.830321 -2.143790 -0.415867 7 H 7 1.443 1.100 -1.059335 -1.483121 1.045937 8 H 8 1.443 1.100 -2.802397 -1.193816 0.739524 9 H 9 1.443 1.100 2.094334 -0.264468 -1.502172 10 H 10 1.443 1.100 1.836809 1.306877 -0.574091 11 H 11 1.443 1.100 2.969786 0.434760 1.207099 12 N 12 1.830 1.100 -1.326048 1.332716 0.594440 13 H 13 1.443 1.100 -0.366737 1.622856 0.759365 14 H 14 1.443 1.100 -1.880539 2.146152 0.348244 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00657 SCF Done: E(RwB97XD) = -663.722545704 A.U. after 9 cycles Convg = 0.4984D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000410379 -0.000606634 0.000178337 2 7 0.001354625 0.000491049 0.000140778 3 8 0.001556158 0.000073788 0.001607568 4 16 -0.004229579 0.000822516 -0.001276809 5 6 -0.000158017 -0.000134148 -0.000576666 6 1 -0.000201965 0.000008691 -0.000121063 7 1 0.000194675 -0.000114766 -0.000157360 8 1 0.000023343 0.000024803 0.000196703 9 1 -0.000008119 -0.000112675 0.000044167 10 1 0.000013208 -0.000053919 -0.000045943 11 1 0.000119511 0.000082151 -0.000044964 12 7 0.000818737 -0.000264202 0.000027208 13 1 -0.000041205 -0.000043648 -0.000130926 14 1 0.000148247 -0.000173007 0.000158969 ------------------------------------------------------------------- Cartesian Forces: Max 0.004229579 RMS 0.000835237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003743 Magnitude of corrector gradient = 0.0054340133 Magnitude of analytic gradient = 0.0054129573 Magnitude of difference = 0.0003559230 Angle between gradients (degrees)= 3.7542 Pt181 Step number 7 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13342 NET REACTION COORDINATE UP TO THIS POINT = 7.89847 # OF POINTS ALONG THE PATH = 181 # OF STEPS = 7 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021589 0.230151 -0.536708 2 7 0 2.835577 -0.304586 0.514755 3 8 0 1.368681 -0.466810 0.476449 4 16 0 -1.391381 0.172847 -0.677730 5 6 0 -1.817441 -1.301135 0.278554 6 1 0 -1.843072 -2.141701 -0.421905 7 1 0 -1.050633 -1.489846 1.033182 8 1 0 -2.797133 -1.192629 0.750202 9 1 0 2.093861 -0.271086 -1.499544 10 1 0 1.837552 1.303647 -0.576734 11 1 0 2.976824 0.439601 1.204427 12 7 0 -1.322917 1.331094 0.594623 13 1 0 -0.362437 1.619223 0.754159 14 1 0 -1.876778 2.145737 0.353584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433211 0.000000 3 O 1.392310 1.476336 0.000000 4 S 3.416363 4.417820 3.059286 0.000000 5 C 4.212795 4.764397 3.299490 1.807934 0.000000 6 H 4.535908 5.112932 3.731977 2.372046 1.094464 7 H 3.855060 4.095880 2.685076 2.409953 1.092278 8 H 5.186571 5.707142 4.237423 2.424799 1.092712 9 H 1.087895 2.146780 2.113939 3.608236 4.418248 10 H 1.089893 2.184906 2.112712 3.422706 4.568958 11 H 1.996972 1.024409 1.984354 4.763915 5.183858 12 N 3.698338 4.469328 3.239000 1.721948 2.696865 13 H 3.046217 3.739738 2.724963 2.280578 3.297230 14 H 4.433887 5.313788 4.168153 2.278489 3.448199 6 7 8 9 10 6 H 0.000000 7 H 1.780492 0.000000 8 H 1.784602 1.794068 0.000000 9 H 4.489982 4.217572 5.461906 0.000000 10 H 5.043945 4.328631 5.428854 1.843110 0.000000 11 H 5.704338 4.469060 6.017398 2.931921 2.284087 12 N 3.655707 2.867782 2.926892 4.315887 3.370666 13 H 4.209507 3.196526 3.719445 3.832211 2.590524 14 H 4.357137 3.789701 3.485549 5.004107 3.920568 11 12 13 14 11 H 0.000000 12 N 4.433327 0.000000 13 H 3.570001 1.015378 0.000000 14 H 5.214623 1.014153 1.652546 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8564155 1.2994986 1.1974752 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 303.0311042748 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 303.0261806728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.021589 0.230151 -0.536708 2 N 2 1.830 1.100 2.835577 -0.304586 0.514755 3 O 3 1.750 1.100 1.368681 -0.466810 0.476449 4 S 4 2.018 1.100 -1.391381 0.172847 -0.677730 5 C 5 1.925 1.100 -1.817441 -1.301135 0.278554 6 H 6 1.443 1.100 -1.843072 -2.141701 -0.421905 7 H 7 1.443 1.100 -1.050633 -1.489846 1.033182 8 H 8 1.443 1.100 -2.797133 -1.192629 0.750202 9 H 9 1.443 1.100 2.093861 -0.271086 -1.499544 10 H 10 1.443 1.100 1.837552 1.303647 -0.576734 11 H 11 1.443 1.100 2.976824 0.439601 1.204427 12 N 12 1.830 1.100 -1.322917 1.331094 0.594623 13 H 13 1.443 1.100 -0.362437 1.619223 0.754159 14 H 14 1.443 1.100 -1.876778 2.145737 0.353584 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00657 SCF Done: E(RwB97XD) = -663.722703070 A.U. after 11 cycles Convg = 0.4010D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 5.22D-11 2.22D-07 XBig12= 7.44D-02 8.21D-02. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 5.22D-11 2.22D-07 XBig12= 7.35D-03 2.81D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 5.22D-11 2.22D-07 XBig12= 3.19D-04 3.80D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 5.22D-11 2.22D-07 XBig12= 4.12D-06 3.20D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 36 vectors produced by pass 4 Test12= 5.22D-11 2.22D-07 XBig12= 2.85D-08 2.77D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 11 vectors produced by pass 5 Test12= 5.22D-11 2.22D-07 XBig12= 1.07D-10 2.48D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 203 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378319 -0.000608950 0.000197666 2 7 0.001253433 0.000487376 0.000120274 3 8 0.001501400 0.000142325 0.001518663 4 16 -0.003970034 0.000807539 -0.001132038 5 6 -0.000153013 -0.000238421 -0.000382431 6 1 -0.000210136 0.000117685 0.000012512 7 1 -0.000058860 -0.000073476 -0.000350717 8 1 0.000276773 -0.000010868 0.000050466 9 1 -0.000008560 -0.000106822 0.000067356 10 1 0.000010338 -0.000068096 -0.000045389 11 1 0.000099821 0.000065453 -0.000067235 12 7 0.000832700 -0.000709817 0.000066895 13 1 0.000254147 -0.000046838 -0.000099767 14 1 -0.000206329 0.000242910 0.000043746 ------------------------------------------------------------------- Cartesian Forces: Max 0.003970034 RMS 0.000795389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt182 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021578 0.230077 -0.536708 2 7 0 2.835560 -0.304573 0.514755 3 8 0 1.368690 -0.466739 0.476493 4 16 0 -1.391402 0.172884 -0.677714 5 6 0 -1.817485 -1.301134 0.278496 6 1 0 -1.842448 -2.141832 -0.421523 7 1 0 -1.051486 -1.489362 1.033563 8 1 0 -2.797291 -1.192910 0.749225 9 1 0 2.093835 -0.271248 -1.499463 10 1 0 1.837558 1.303557 -0.576842 11 1 0 2.976774 0.439664 1.204330 12 7 0 -1.322706 1.330971 0.594619 13 1 0 -0.362133 1.620022 0.753008 14 1 0 -1.878310 2.145238 0.354680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433175 0.000000 3 O 1.392262 1.476303 0.000000 4 S 3.416371 4.417823 3.059317 0.000000 5 C 4.212786 4.764428 3.299564 1.807930 0.000000 6 H 4.535407 5.112328 3.731457 2.372127 1.094268 7 H 3.855638 4.096585 2.685765 2.409787 1.091930 8 H 5.186522 5.707287 4.237582 2.424474 1.092391 9 H 1.087863 2.146705 2.113873 3.608241 4.418170 10 H 1.089878 2.184874 2.112653 3.422686 4.568955 11 H 1.996882 1.024375 1.984250 4.763845 5.183865 12 N 3.698122 4.469067 3.238723 1.721834 2.696797 13 H 3.045881 3.739796 2.725212 2.280476 3.297933 14 H 4.435261 5.314863 4.168965 2.278836 3.447750 6 7 8 9 10 6 H 0.000000 7 H 1.780060 0.000000 8 H 1.784048 1.793479 0.000000 9 H 4.489472 4.218183 5.461609 0.000000 10 H 5.043538 4.329015 5.428869 1.843074 0.000000 11 H 5.703719 4.469583 6.017660 2.931804 2.284009 12 N 3.655548 2.867143 2.927162 4.315674 3.370511 13 H 4.209798 3.197216 3.720564 3.831751 2.589844 14 H 4.356919 3.788778 3.484741 5.005516 3.922223 11 12 13 14 11 H 0.000000 12 N 4.433024 0.000000 13 H 3.570047 1.015549 0.000000 14 H 5.215623 1.014543 1.653272 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8568046 1.2995084 1.1974905 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 303.0366184508 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 303.0316950990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.021578 0.230077 -0.536708 2 N 2 1.830 1.100 2.835560 -0.304573 0.514755 3 O 3 1.750 1.100 1.368690 -0.466739 0.476493 4 S 4 2.018 1.100 -1.391402 0.172884 -0.677714 5 C 5 1.925 1.100 -1.817485 -1.301134 0.278496 6 H 6 1.443 1.100 -1.842448 -2.141832 -0.421523 7 H 7 1.443 1.100 -1.051486 -1.489362 1.033563 8 H 8 1.443 1.100 -2.797291 -1.192910 0.749225 9 H 9 1.443 1.100 2.093835 -0.271248 -1.499463 10 H 10 1.443 1.100 1.837558 1.303557 -0.576842 11 H 11 1.443 1.100 2.976774 0.439664 1.204330 12 N 12 1.830 1.100 -1.322706 1.330971 0.594619 13 H 13 1.443 1.100 -0.362133 1.620022 0.753008 14 H 14 1.443 1.100 -1.878310 2.145238 0.354680 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00657 SCF Done: E(RwB97XD) = -663.722703780 A.U. after 9 cycles Convg = 0.4008D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378376 -0.000593003 0.000173036 2 7 0.001264757 0.000473771 0.000126291 3 8 0.001469625 0.000114549 0.001538381 4 16 -0.003969720 0.000785960 -0.001172524 5 6 -0.000154104 -0.000151353 -0.000517667 6 1 -0.000198912 0.000031997 -0.000089645 7 1 0.000120402 -0.000101279 -0.000200990 8 1 0.000082201 0.000014704 0.000151185 9 1 -0.000008978 -0.000114047 0.000044692 10 1 0.000013365 -0.000055323 -0.000047906 11 1 0.000115500 0.000081766 -0.000046599 12 7 0.000781932 -0.000425585 0.000035687 13 1 0.000078571 -0.000043726 -0.000111792 14 1 0.000026986 -0.000018432 0.000117851 ------------------------------------------------------------------- Cartesian Forces: Max 0.003969720 RMS 0.000786583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000086 Magnitude of corrector gradient = 0.0051046861 Magnitude of analytic gradient = 0.0050976415 Magnitude of difference = 0.0000129432 Angle between gradients (degrees)= 0.1220 Pt182 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021573 0.230033 -0.536729 2 7 0 2.835552 -0.304560 0.514754 3 8 0 1.368675 -0.466680 0.476526 4 16 0 -1.391391 0.172894 -0.677700 5 6 0 -1.817519 -1.301142 0.278440 6 1 0 -1.842199 -2.141900 -0.421435 7 1 0 -1.051768 -1.489198 1.033699 8 1 0 -2.797416 -1.193054 0.748872 9 1 0 2.093805 -0.271369 -1.499452 10 1 0 1.837596 1.303519 -0.576946 11 1 0 2.976813 0.439725 1.204275 12 7 0 -1.322633 1.330910 0.594632 13 1 0 -0.362039 1.620217 0.752755 14 1 0 -1.878640 2.145065 0.354927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433167 0.000000 3 O 1.392253 1.476303 0.000000 4 S 3.416352 4.417800 3.059291 0.000000 5 C 4.212792 4.764461 3.299606 1.807919 0.000000 6 H 4.535205 5.112106 3.731275 2.372166 1.094215 7 H 3.855829 4.096819 2.685988 2.409727 1.091859 8 H 5.186578 5.707412 4.237701 2.424423 1.092331 9 H 1.087868 2.146699 2.113871 3.608218 4.418120 10 H 1.089879 2.184866 2.112650 3.422692 4.569005 11 H 1.996885 1.024380 1.984262 4.763847 5.183957 12 N 3.698056 4.468965 3.238583 1.721789 2.696774 13 H 3.045815 3.739786 2.725218 2.280463 3.298141 14 H 4.435545 5.315055 4.169059 2.278857 3.447598 6 7 8 9 10 6 H 0.000000 7 H 1.779948 0.000000 8 H 1.783918 1.793353 0.000000 9 H 4.489224 4.218364 5.461548 0.000000 10 H 5.043410 4.329188 5.428997 1.843077 0.000000 11 H 5.703560 4.469822 6.017896 2.931808 2.284009 12 N 3.655509 2.866908 2.927314 4.315616 3.370519 13 H 4.209883 3.197361 3.720963 3.831672 2.589749 14 H 4.356849 3.788446 3.484592 5.005816 3.922626 11 12 13 14 11 H 0.000000 12 N 4.432957 0.000000 13 H 3.570065 1.015600 0.000000 14 H 5.215841 1.014618 1.653424 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8569595 1.2995175 1.1975050 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 303.0387292865 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 303.0338060126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.021573 0.230033 -0.536729 2 N 2 1.830 1.100 2.835552 -0.304560 0.514754 3 O 3 1.750 1.100 1.368675 -0.466680 0.476526 4 S 4 2.018 1.100 -1.391391 0.172894 -0.677700 5 C 5 1.925 1.100 -1.817519 -1.301142 0.278440 6 H 6 1.443 1.100 -1.842199 -2.141900 -0.421435 7 H 7 1.443 1.100 -1.051768 -1.489198 1.033699 8 H 8 1.443 1.100 -2.797416 -1.193054 0.748872 9 H 9 1.443 1.100 2.093805 -0.271369 -1.499452 10 H 10 1.443 1.100 1.837596 1.303519 -0.576946 11 H 11 1.443 1.100 2.976813 0.439725 1.204275 12 N 12 1.830 1.100 -1.322633 1.330910 0.594632 13 H 13 1.443 1.100 -0.362039 1.620217 0.752755 14 H 14 1.443 1.100 -1.878640 2.145065 0.354927 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00657 SCF Done: E(RwB97XD) = -663.722703760 A.U. after 7 cycles Convg = 0.2982D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379309 -0.000589199 0.000162971 2 7 0.001269143 0.000473614 0.000132508 3 8 0.001467655 0.000112122 0.001542960 4 16 -0.003969269 0.000774408 -0.001192646 5 6 -0.000157340 -0.000132836 -0.000531011 6 1 -0.000196022 0.000010753 -0.000119317 7 1 0.000157153 -0.000107327 -0.000169976 8 1 0.000045357 0.000021661 0.000170078 9 1 -0.000009692 -0.000112253 0.000046989 10 1 0.000013139 -0.000056109 -0.000048153 11 1 0.000113584 0.000078877 -0.000049416 12 7 0.000783608 -0.000357221 0.000036172 13 1 0.000030294 -0.000049511 -0.000116822 14 1 0.000073081 -0.000066979 0.000135664 ------------------------------------------------------------------- Cartesian Forces: Max 0.003969269 RMS 0.000786777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000160 Magnitude of corrector gradient = 0.0050936230 Magnitude of analytic gradient = 0.0050988947 Magnitude of difference = 0.0001285166 Angle between gradients (degrees)= 1.4437 Pt182 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13378 NET REACTION COORDINATE UP TO THIS POINT = 8.03226 # OF POINTS ALONG THE PATH = 182 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023517 0.227032 -0.535841 2 7 0 2.841133 -0.302496 0.515319 3 8 0 1.374331 -0.466282 0.482428 4 16 0 -1.399050 0.174392 -0.679985 5 6 0 -1.818282 -1.301917 0.275853 6 1 0 -1.854826 -2.139845 -0.427335 7 1 0 -1.043747 -1.495766 1.021112 8 1 0 -2.792187 -1.191857 0.758831 9 1 0 2.093264 -0.278243 -1.496712 10 1 0 1.838338 1.300166 -0.579780 11 1 0 2.983779 0.444666 1.201441 12 7 0 -1.319297 1.329121 0.594797 13 1 0 -0.357399 1.617057 0.746535 14 1 0 -1.876248 2.144346 0.361553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433120 0.000000 3 O 1.392480 1.476284 0.000000 4 S 3.426005 4.431176 3.074624 0.000000 5 C 4.213781 4.771408 3.306620 1.808001 0.000000 6 H 4.544824 5.129959 3.749124 2.372184 1.094501 7 H 3.847108 4.095365 2.682744 2.410270 1.092197 8 H 5.184633 5.708288 4.238246 2.424388 1.092644 9 H 1.087861 2.146664 2.114053 3.614993 4.414758 10 H 1.089879 2.184803 2.112801 3.429007 4.568787 11 H 1.996901 1.024384 1.984220 4.777237 5.192981 12 N 3.696937 4.469639 3.239095 1.721868 2.696863 13 H 3.040628 3.737480 2.721938 2.280631 3.297898 14 H 4.437293 5.316424 4.170882 2.278868 3.447816 6 7 8 9 10 6 H 0.000000 7 H 1.780641 0.000000 8 H 1.784465 1.793933 0.000000 9 H 4.494057 4.202694 5.458003 0.000000 10 H 5.049393 4.322789 5.426215 1.843129 0.000000 11 H 5.722299 4.474233 6.019625 2.931833 2.284001 12 N 3.655855 2.870133 2.924319 4.313190 3.369144 13 H 4.211244 3.199396 3.717303 3.824928 2.584723 14 H 4.356271 3.791899 3.482388 5.007905 3.923888 11 12 13 14 11 H 0.000000 12 N 4.434720 0.000000 13 H 3.570001 1.015470 0.000000 14 H 5.216721 1.014490 1.653223 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8575626 1.2943274 1.1934638 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 302.7973637378 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 302.7924392178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.023517 0.227032 -0.535841 2 N 2 1.830 1.100 2.841133 -0.302496 0.515319 3 O 3 1.750 1.100 1.374331 -0.466282 0.482428 4 S 4 2.018 1.100 -1.399050 0.174392 -0.679985 5 C 5 1.925 1.100 -1.818282 -1.301917 0.275853 6 H 6 1.443 1.100 -1.854826 -2.139845 -0.427335 7 H 7 1.443 1.100 -1.043747 -1.495766 1.021112 8 H 8 1.443 1.100 -2.792187 -1.191857 0.758831 9 H 9 1.443 1.100 2.093264 -0.278243 -1.496712 10 H 10 1.443 1.100 1.838338 1.300166 -0.579780 11 H 11 1.443 1.100 2.983779 0.444666 1.201441 12 N 12 1.830 1.100 -1.319297 1.329121 0.594797 13 H 13 1.443 1.100 -0.357399 1.617057 0.746535 14 H 14 1.443 1.100 -1.876248 2.144346 0.361553 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00657 SCF Done: E(RwB97XD) = -663.722852519 A.U. after 10 cycles Convg = 0.9851D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344839 -0.000590483 0.000168987 2 7 0.001183386 0.000460522 0.000119710 3 8 0.001343582 0.000182754 0.001433464 4 16 -0.003672023 0.000747195 -0.001035324 5 6 -0.000186164 -0.000249642 -0.000442165 6 1 -0.000188837 0.000135036 0.000029373 7 1 -0.000025732 -0.000071986 -0.000317722 8 1 0.000230706 -0.000018136 0.000065161 9 1 -0.000010716 -0.000109398 0.000054602 10 1 0.000012089 -0.000062294 -0.000047817 11 1 0.000106317 0.000072979 -0.000057344 12 7 0.000743593 -0.000468206 0.000033931 13 1 0.000120262 -0.000041474 -0.000098486 14 1 -0.000001302 0.000013133 0.000093631 ------------------------------------------------------------------- Cartesian Forces: Max 0.003672023 RMS 0.000731788 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt183 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023504 0.226969 -0.535855 2 7 0 2.841126 -0.302477 0.515318 3 8 0 1.374290 -0.466181 0.482452 4 16 0 -1.399024 0.174397 -0.679953 5 6 0 -1.818333 -1.301936 0.275779 6 1 0 -1.854771 -2.139800 -0.427130 7 1 0 -1.044096 -1.495706 1.020966 8 1 0 -2.792079 -1.192009 0.758532 9 1 0 2.093220 -0.278406 -1.496661 10 1 0 1.838369 1.300095 -0.579910 11 1 0 2.983811 0.444751 1.201339 12 7 0 -1.319231 1.329062 0.594805 13 1 0 -0.357284 1.617055 0.746443 14 1 0 -1.876333 2.144261 0.361626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433102 0.000000 3 O 1.392439 1.476309 0.000000 4 S 3.425964 4.431134 3.074540 0.000000 5 C 4.213789 4.771462 3.306666 1.807983 0.000000 6 H 4.544715 5.129854 3.749022 2.372158 1.094268 7 H 3.847269 4.095659 2.683004 2.410051 1.091922 8 H 5.184475 5.708188 4.238121 2.424233 1.092390 9 H 1.087847 2.146625 2.114003 3.614942 4.414680 10 H 1.089869 2.184784 2.112750 3.428982 4.568833 11 H 1.996863 1.024370 1.984226 4.777195 5.193088 12 N 3.696875 4.469542 3.238915 1.721809 2.696856 13 H 3.040523 3.737357 2.721747 2.280589 3.297984 14 H 4.437366 5.316443 4.170798 2.278832 3.447754 6 7 8 9 10 6 H 0.000000 7 H 1.780177 0.000000 8 H 1.783997 1.793473 0.000000 9 H 4.493920 4.202739 5.457720 0.000000 10 H 5.049307 4.322952 5.426145 1.843108 0.000000 11 H 5.722209 4.474588 6.019631 2.931776 2.283965 12 N 3.655702 2.869952 2.924361 4.313120 3.369159 13 H 4.211139 3.199430 3.717420 3.824820 2.584679 14 H 4.356120 3.791664 3.482359 5.007983 3.924043 11 12 13 14 11 H 0.000000 12 N 4.434643 0.000000 13 H 3.569893 1.015518 0.000000 14 H 5.216747 1.014537 1.653343 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8578354 1.2943541 1.1934906 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 302.8038531906 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 302.7989289884 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.023504 0.226969 -0.535855 2 N 2 1.830 1.100 2.841126 -0.302477 0.515318 3 O 3 1.750 1.100 1.374290 -0.466181 0.482452 4 S 4 2.018 1.100 -1.399024 0.174397 -0.679953 5 C 5 1.925 1.100 -1.818333 -1.301936 0.275779 6 H 6 1.443 1.100 -1.854771 -2.139800 -0.427130 7 H 7 1.443 1.100 -1.044096 -1.495706 1.020966 8 H 8 1.443 1.100 -2.792079 -1.192009 0.758532 9 H 9 1.443 1.100 2.093220 -0.278406 -1.496661 10 H 10 1.443 1.100 1.838369 1.300095 -0.579910 11 H 11 1.443 1.100 2.983811 0.444751 1.201339 12 N 12 1.830 1.100 -1.319231 1.329062 0.594805 13 H 13 1.443 1.100 -0.357284 1.617055 0.746443 14 H 14 1.443 1.100 -1.876333 2.144261 0.361626 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00657 SCF Done: E(RwB97XD) = -663.722852694 A.U. after 7 cycles Convg = 0.5647D-08 -V/T = 2.0054 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000347891 -0.000579062 0.000147762 2 7 0.001178854 0.000450703 0.000121787 3 8 0.001342590 0.000169207 0.001456125 4 16 -0.003675391 0.000730694 -0.001071516 5 6 -0.000168420 -0.000151043 -0.000512371 6 1 -0.000187720 0.000029824 -0.000086610 7 1 0.000110290 -0.000097398 -0.000192009 8 1 0.000077363 0.000012427 0.000139051 9 1 -0.000010488 -0.000112257 0.000043519 10 1 0.000013280 -0.000053961 -0.000049809 11 1 0.000107739 0.000079054 -0.000047490 12 7 0.000758882 -0.000416275 0.000045331 13 1 0.000075763 -0.000045758 -0.000101505 14 1 0.000029366 -0.000016154 0.000107734 ------------------------------------------------------------------- Cartesian Forces: Max 0.003675391 RMS 0.000731788 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000012 Magnitude of corrector gradient = 0.0047425457 Magnitude of analytic gradient = 0.0047425301 Magnitude of difference = 0.0000049529 Angle between gradients (degrees)= 0.0598 Pt183 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13387 NET REACTION COORDINATE UP TO THIS POINT = 8.16613 # OF POINTS ALONG THE PATH = 183 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025416 0.223765 -0.535085 2 7 0 2.846646 -0.300349 0.515899 3 8 0 1.379804 -0.465418 0.488496 4 16 0 -1.406586 0.175898 -0.682173 5 6 0 -1.819290 -1.302793 0.272944 6 1 0 -1.867022 -2.137778 -0.432865 7 1 0 -1.037014 -1.502110 1.008381 8 1 0 -2.787043 -1.191225 0.767492 9 1 0 2.092498 -0.285876 -1.493839 10 1 0 1.839295 1.296554 -0.583287 11 1 0 2.990901 0.450004 1.198206 12 7 0 -1.315621 1.327084 0.595058 13 1 0 -0.352233 1.614021 0.739857 14 1 0 -1.874379 2.143227 0.368750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.433068 0.000000 3 O 1.392662 1.476355 0.000000 4 S 3.435485 4.444341 3.089614 0.000000 5 C 4.214861 4.778586 3.313889 1.808065 0.000000 6 H 4.553944 5.147326 3.766639 2.372183 1.094370 7 H 3.839193 4.095067 2.680675 2.410449 1.092040 8 H 5.182534 5.709239 4.238779 2.424091 1.092506 9 H 1.087862 2.146625 2.114195 3.621550 4.411092 10 H 1.089880 2.184735 2.112912 3.435315 4.568915 11 H 1.996909 1.024393 1.984268 4.790496 5.202533 12 N 3.695546 4.469818 3.238786 1.721866 2.696978 13 H 3.035045 3.734675 2.717940 2.280795 3.298192 14 H 4.439556 5.317969 4.172419 2.278960 3.447792 6 7 8 9 10 6 H 0.000000 7 H 1.780499 0.000000 8 H 1.784169 1.793677 0.000000 9 H 4.498112 4.187382 5.453732 0.000000 10 H 5.055102 4.317300 5.423712 1.843177 0.000000 11 H 5.740769 4.480054 6.021942 2.931852 2.283979 12 N 3.655945 2.872767 2.921762 4.310499 3.367926 13 H 4.212583 3.201765 3.714629 3.817815 2.579591 14 H 4.355416 3.794574 3.480018 5.010578 3.926145 11 12 13 14 11 H 0.000000 12 N 4.436123 0.000000 13 H 3.569533 1.015587 0.000000 14 H 5.217850 1.014651 1.653696 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8588752 1.2892466 1.1895396 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 302.5681334386 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 302.5632082334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.025416 0.223765 -0.535085 2 N 2 1.830 1.100 2.846646 -0.300349 0.515899 3 O 3 1.750 1.100 1.379804 -0.465418 0.488496 4 S 4 2.018 1.100 -1.406586 0.175898 -0.682173 5 C 5 1.925 1.100 -1.819290 -1.302793 0.272944 6 H 6 1.443 1.100 -1.867022 -2.137778 -0.432865 7 H 7 1.443 1.100 -1.037014 -1.502110 1.008381 8 H 8 1.443 1.100 -2.787043 -1.191225 0.767492 9 H 9 1.443 1.100 2.092498 -0.285876 -1.493839 10 H 10 1.443 1.100 1.839295 1.296554 -0.583287 11 H 11 1.443 1.100 2.990901 0.450004 1.198206 12 N 12 1.830 1.100 -1.315621 1.327084 0.595058 13 H 13 1.443 1.100 -0.352233 1.614021 0.739857 14 H 14 1.443 1.100 -1.874379 2.143227 0.368750 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00658 SCF Done: E(RwB97XD) = -663.722991677 A.U. after 10 cycles Convg = 0.9141D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317770 -0.000586193 0.000148824 2 7 0.001074193 0.000444282 0.000109743 3 8 0.001252371 0.000251237 0.001348220 4 16 -0.003391494 0.000693838 -0.000928637 5 6 -0.000192489 -0.000188302 -0.000479651 6 1 -0.000178543 0.000070999 -0.000031172 7 1 0.000040741 -0.000080715 -0.000240091 8 1 0.000144662 -0.000005600 0.000092065 9 1 -0.000010760 -0.000102942 0.000063616 10 1 0.000012606 -0.000066452 -0.000049006 11 1 0.000092416 0.000061982 -0.000066489 12 7 0.000746886 -0.000347489 0.000018336 13 1 -0.000016562 -0.000055429 -0.000105928 14 1 0.000108202 -0.000089216 0.000120170 ------------------------------------------------------------------- Cartesian Forces: Max 0.003391494 RMS 0.000678359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt184 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 8.30002 # OF POINTS ALONG THE PATH = 184 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027284 0.220304 -0.534467 2 7 0 2.852025 -0.298157 0.516479 3 8 0 1.385131 -0.464144 0.494647 4 16 0 -1.413983 0.177382 -0.684251 5 6 0 -1.820461 -1.303750 0.269820 6 1 0 -1.879615 -2.135673 -0.438791 7 1 0 -1.030371 -1.508877 0.995316 8 1 0 -2.781995 -1.190609 0.776084 9 1 0 2.091603 -0.294088 -1.490856 10 1 0 1.840424 1.292740 -0.587347 11 1 0 2.998021 0.455609 1.194635 12 7 0 -1.311832 1.324917 0.595362 13 1 0 -0.347144 1.610299 0.733844 14 1 0 -1.871339 2.142232 0.375606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432999 0.000000 3 O 1.392804 1.476416 0.000000 4 S 3.444792 4.457208 3.104254 0.000000 5 C 4.216013 4.785831 3.321341 1.808101 0.000000 6 H 4.563293 5.165019 3.784691 2.372190 1.094406 7 H 3.831391 4.094890 2.678953 2.410720 1.092091 8 H 5.180481 5.710170 4.239327 2.423930 1.092543 9 H 1.087850 2.146544 2.114295 3.627951 4.407227 10 H 1.089877 2.184656 2.112970 3.441595 4.569308 11 H 1.996870 1.024389 1.984274 4.803478 5.212331 12 N 3.694100 4.469708 3.237976 1.721824 2.697141 13 H 3.029622 3.731505 2.713172 2.280875 3.298130 14 H 4.440867 5.318412 4.172764 2.278839 3.447981 6 7 8 9 10 6 H 0.000000 7 H 1.780660 0.000000 8 H 1.784196 1.793751 0.000000 9 H 4.502094 4.171749 5.449287 0.000000 10 H 5.061104 4.312232 5.421506 1.843215 0.000000 11 H 5.759701 4.486299 6.024434 2.931808 2.283918 12 N 3.656163 2.875687 2.919231 4.307767 3.366980 13 H 4.213769 3.203814 3.711518 3.810967 2.575237 14 H 4.354742 3.797613 3.478147 5.012409 3.927607 11 12 13 14 11 H 0.000000 12 N 4.437303 0.000000 13 H 3.568720 1.015502 0.000000 14 H 5.217871 1.014566 1.653620 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8605840 1.2842867 1.1857338 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 302.3490922649 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 302.3441664420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.027284 0.220304 -0.534467 2 N 2 1.830 1.100 2.852025 -0.298157 0.516479 3 O 3 1.750 1.100 1.385131 -0.464144 0.494647 4 S 4 2.018 1.100 -1.413983 0.177382 -0.684251 5 C 5 1.925 1.100 -1.820461 -1.303750 0.269820 6 H 6 1.443 1.100 -1.879615 -2.135673 -0.438791 7 H 7 1.443 1.100 -1.030371 -1.508877 0.995316 8 H 8 1.443 1.100 -2.781995 -1.190609 0.776084 9 H 9 1.443 1.100 2.091603 -0.294088 -1.490856 10 H 10 1.443 1.100 1.840424 1.292740 -0.587347 11 H 11 1.443 1.100 2.998021 0.455609 1.194635 12 N 12 1.830 1.100 -1.311832 1.324917 0.595362 13 H 13 1.443 1.100 -0.347144 1.610299 0.733844 14 H 14 1.443 1.100 -1.871339 2.142232 0.375606 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00658 SCF Done: E(RwB97XD) = -663.723122598 A.U. after 10 cycles Convg = 0.8140D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000296146 -0.000567239 0.000103342 2 7 0.000978053 0.000426596 0.000106210 3 8 0.001200154 0.000287113 0.001315468 4 16 -0.003178788 0.000653989 -0.000875291 5 6 -0.000196747 -0.000208493 -0.000449340 6 1 -0.000168200 0.000086937 -0.000012178 7 1 0.000003643 -0.000074524 -0.000250440 8 1 0.000163779 -0.000010078 0.000067327 9 1 -0.000012204 -0.000099546 0.000063053 10 1 0.000015187 -0.000066603 -0.000052264 11 1 0.000084535 0.000056954 -0.000067699 12 7 0.000715795 -0.000397439 0.000040132 13 1 0.000035295 -0.000052900 -0.000086620 14 1 0.000063351 -0.000034766 0.000098301 ------------------------------------------------------------------- Cartesian Forces: Max 0.003178788 RMS 0.000641360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt185 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 8.43391 # OF POINTS ALONG THE PATH = 185 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.029107 0.216793 -0.533911 2 7 0 2.857342 -0.295950 0.517022 3 8 0 1.390533 -0.462802 0.500891 4 16 0 -1.421345 0.178877 -0.686322 5 6 0 -1.821666 -1.304713 0.266659 6 1 0 -1.891919 -2.133574 -0.444510 7 1 0 -1.024165 -1.515464 0.982355 8 1 0 -2.776978 -1.190152 0.784221 9 1 0 2.090596 -0.302448 -1.487844 10 1 0 1.841524 1.288850 -0.591545 11 1 0 3.005135 0.461277 1.190911 12 7 0 -1.308052 1.322697 0.595679 13 1 0 -0.342024 1.606396 0.728004 14 1 0 -1.868216 2.141289 0.382436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432948 0.000000 3 O 1.392997 1.476356 0.000000 4 S 3.454025 4.469973 3.118956 0.000000 5 C 4.217149 4.793057 3.328950 1.808167 0.000000 6 H 4.572380 5.182363 3.802598 2.372201 1.094398 7 H 3.823905 4.095100 2.677811 2.411021 1.092082 8 H 5.178360 5.711090 4.239984 2.423732 1.092527 9 H 1.087833 2.146492 2.114442 3.634260 4.403250 10 H 1.089869 2.184582 2.113076 3.447802 4.569687 11 H 1.996851 1.024384 1.984185 4.816377 5.222162 12 N 3.692645 4.469531 3.237183 1.721827 2.697284 13 H 3.024184 3.728186 2.708305 2.281023 3.297990 14 H 4.442128 5.318753 4.173100 2.278815 3.448260 6 7 8 9 10 6 H 0.000000 7 H 1.780730 0.000000 8 H 1.784139 1.793721 0.000000 9 H 4.505774 4.156324 5.444591 0.000000 10 H 5.066872 4.307378 5.419293 1.843262 0.000000 11 H 5.778321 4.492913 6.027060 2.931788 2.283861 12 N 3.656324 2.878414 2.916797 4.304994 3.366077 13 H 4.214776 3.205623 3.708483 3.804117 2.570978 14 H 4.354176 3.800547 3.476461 5.014178 3.929053 11 12 13 14 11 H 0.000000 12 N 4.438461 0.000000 13 H 3.567780 1.015483 0.000000 14 H 5.217818 1.014568 1.653720 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8623292 1.2793535 1.1819538 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 302.1307496526 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 302.1258232295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.029107 0.216793 -0.533911 2 N 2 1.830 1.100 2.857342 -0.295950 0.517022 3 O 3 1.750 1.100 1.390533 -0.462802 0.500891 4 S 4 2.018 1.100 -1.421345 0.178877 -0.686322 5 C 5 1.925 1.100 -1.821666 -1.304713 0.266659 6 H 6 1.443 1.100 -1.891919 -2.133574 -0.444510 7 H 7 1.443 1.100 -1.024165 -1.515464 0.982355 8 H 8 1.443 1.100 -2.776978 -1.190152 0.784221 9 H 9 1.443 1.100 2.090596 -0.302448 -1.487844 10 H 10 1.443 1.100 1.841524 1.288850 -0.591545 11 H 11 1.443 1.100 3.005135 0.461277 1.190911 12 N 12 1.830 1.100 -1.308052 1.322697 0.595679 13 H 13 1.443 1.100 -0.342024 1.606396 0.728004 14 H 14 1.443 1.100 -1.868216 2.141289 0.382436 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00659 SCF Done: E(RwB97XD) = -663.723247051 A.U. after 10 cycles Convg = 0.7498D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270602 -0.000568261 0.000093104 2 7 0.000930410 0.000418030 0.000095980 3 8 0.001115774 0.000326772 0.001260110 4 16 -0.002978612 0.000623046 -0.000801994 5 6 -0.000203878 -0.000201134 -0.000450385 6 1 -0.000159329 0.000080102 -0.000013885 7 1 0.000002070 -0.000069109 -0.000237735 8 1 0.000152740 -0.000010993 0.000059966 9 1 -0.000013819 -0.000099134 0.000063988 10 1 0.000014066 -0.000066896 -0.000054050 11 1 0.000082553 0.000055490 -0.000070598 12 7 0.000690097 -0.000396322 0.000042094 13 1 0.000027313 -0.000054376 -0.000078702 14 1 0.000070014 -0.000037216 0.000092108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002978612 RMS 0.000605512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt186 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 8.56780 # OF POINTS ALONG THE PATH = 186 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.030861 0.213103 -0.533454 2 7 0 2.862600 -0.293689 0.517534 3 8 0 1.395838 -0.461185 0.507234 4 16 0 -1.428584 0.180369 -0.688328 5 6 0 -1.822969 -1.305714 0.263350 6 1 0 -1.904274 -2.131447 -0.450280 7 1 0 -1.018262 -1.522120 0.969234 8 1 0 -2.771987 -1.189779 0.792044 9 1 0 2.089413 -0.311287 -1.484739 10 1 0 1.842673 1.284766 -0.596175 11 1 0 3.012322 0.467184 1.186875 12 7 0 -1.304239 1.320362 0.596042 13 1 0 -0.336898 1.602125 0.722560 14 1 0 -1.864668 2.140377 0.389122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432901 0.000000 3 O 1.393180 1.476331 0.000000 4 S 3.463065 4.482533 3.133420 0.000000 5 C 4.218259 4.800350 3.336678 1.808224 0.000000 6 H 4.581389 5.199722 3.820647 2.372223 1.094401 7 H 3.816572 4.095628 2.677108 2.411295 1.092088 8 H 5.176135 5.711997 4.240605 2.423539 1.092517 9 H 1.087822 2.146445 2.114585 3.640371 4.399026 10 H 1.089867 2.184518 2.113177 3.453883 4.570153 11 H 1.996836 1.024384 1.984138 4.829109 5.232218 12 N 3.691162 4.469214 3.236079 1.721817 2.697414 13 H 3.018814 3.724639 2.702959 2.281178 3.297697 14 H 4.443048 5.318668 4.172885 2.278749 3.448638 6 7 8 9 10 6 H 0.000000 7 H 1.780819 0.000000 8 H 1.784106 1.793710 0.000000 9 H 4.509171 4.140742 5.439549 0.000000 10 H 5.072614 4.302797 5.417159 1.843315 0.000000 11 H 5.797075 4.500034 6.029896 2.931774 2.283810 12 N 3.656476 2.881103 2.914363 4.302185 3.365368 13 H 4.215659 3.207181 3.705295 3.797406 2.567160 14 H 4.353693 3.803526 3.474984 5.015651 3.930300 11 12 13 14 11 H 0.000000 12 N 4.439560 0.000000 13 H 3.566644 1.015453 0.000000 14 H 5.217376 1.014555 1.653776 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8643975 1.2745040 1.1782609 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 301.9183745564 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 301.9134476185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.030861 0.213103 -0.533454 2 N 2 1.830 1.100 2.862600 -0.293689 0.517534 3 O 3 1.750 1.100 1.395838 -0.461185 0.507234 4 S 4 2.018 1.100 -1.428584 0.180369 -0.688328 5 C 5 1.925 1.100 -1.822969 -1.305714 0.263350 6 H 6 1.443 1.100 -1.904274 -2.131447 -0.450280 7 H 7 1.443 1.100 -1.018262 -1.522120 0.969234 8 H 8 1.443 1.100 -2.771987 -1.189779 0.792044 9 H 9 1.443 1.100 2.089413 -0.311287 -1.484739 10 H 10 1.443 1.100 1.842673 1.284766 -0.596175 11 H 11 1.443 1.100 3.012322 0.467184 1.186875 12 N 12 1.830 1.100 -1.304239 1.320362 0.596042 13 H 13 1.443 1.100 -0.336898 1.602125 0.722560 14 H 14 1.443 1.100 -1.864668 2.140377 0.389122 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00660 SCF Done: E(RwB97XD) = -663.723364934 A.U. after 10 cycles Convg = 0.7322D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242103 -0.000570921 0.000079959 2 7 0.000874610 0.000411028 0.000088642 3 8 0.001025433 0.000372794 0.001193443 4 16 -0.002751406 0.000586838 -0.000726738 5 6 -0.000208513 -0.000200435 -0.000445875 6 1 -0.000149912 0.000079630 -0.000010546 7 1 -0.000006445 -0.000064113 -0.000229001 8 1 0.000145750 -0.000012991 0.000050689 9 1 -0.000015780 -0.000096968 0.000067736 10 1 0.000013779 -0.000070621 -0.000056270 11 1 0.000077801 0.000050445 -0.000076602 12 7 0.000656316 -0.000399022 0.000050028 13 1 0.000030788 -0.000055208 -0.000071539 14 1 0.000065477 -0.000030457 0.000086075 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751406 RMS 0.000565548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt187 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 8.70169 # OF POINTS ALONG THE PATH = 187 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032547 0.209173 -0.533131 2 7 0 2.867779 -0.291361 0.518027 3 8 0 1.400990 -0.459213 0.513660 4 16 0 -1.435655 0.181856 -0.690252 5 6 0 -1.824396 -1.306775 0.259866 6 1 0 -1.916687 -2.129275 -0.456154 7 1 0 -1.012744 -1.528900 0.955949 8 1 0 -2.767068 -1.189524 0.799477 9 1 0 2.088047 -0.320748 -1.481522 10 1 0 1.843925 1.280423 -0.601385 11 1 0 3.019558 0.473397 1.182461 12 7 0 -1.300360 1.317893 0.596487 13 1 0 -0.331730 1.597610 0.717360 14 1 0 -1.860896 2.139401 0.395877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432857 0.000000 3 O 1.393333 1.476369 0.000000 4 S 3.471867 4.494821 3.147528 0.000000 5 C 4.219355 4.807725 3.344531 1.808277 0.000000 6 H 4.590284 5.217094 3.838831 2.372239 1.094398 7 H 3.809469 4.096552 2.676931 2.411539 1.092085 8 H 5.173829 5.712916 4.241197 2.423353 1.092501 9 H 1.087815 2.146401 2.114704 3.646258 4.394530 10 H 1.089869 2.184460 2.113256 3.459825 4.570769 11 H 1.996813 1.024385 1.984142 4.841588 5.242527 12 N 3.689657 4.468695 3.234541 1.721796 2.697556 13 H 3.013518 3.720860 2.697097 2.281311 3.297394 14 H 4.443842 5.318260 4.172118 2.278703 3.449052 6 7 8 9 10 6 H 0.000000 7 H 1.780898 0.000000 8 H 1.784065 1.793686 0.000000 9 H 4.512210 4.125022 5.434140 0.000000 10 H 5.078320 4.298621 5.415192 1.843362 0.000000 11 H 5.815967 4.507767 6.032994 2.931754 2.283750 12 N 3.656621 2.883777 2.911971 4.299369 3.364941 13 H 4.216502 3.208702 3.702125 3.790844 2.563819 14 H 4.353235 3.806504 3.473583 5.017082 3.931675 11 12 13 14 11 H 0.000000 12 N 4.440522 0.000000 13 H 3.565292 1.015429 0.000000 14 H 5.216619 1.014554 1.653855 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8668090 1.2697601 1.1746794 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 301.7130426248 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 301.7081153583 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.032547 0.209173 -0.533131 2 N 2 1.830 1.100 2.867779 -0.291361 0.518027 3 O 3 1.750 1.100 1.400990 -0.459213 0.513660 4 S 4 2.018 1.100 -1.435655 0.181856 -0.690252 5 C 5 1.925 1.100 -1.824396 -1.306775 0.259866 6 H 6 1.443 1.100 -1.916687 -2.129275 -0.456154 7 H 7 1.443 1.100 -1.012744 -1.528900 0.955949 8 H 8 1.443 1.100 -2.767068 -1.189524 0.799477 9 H 9 1.443 1.100 2.088047 -0.320748 -1.481522 10 H 10 1.443 1.100 1.843925 1.280423 -0.601385 11 H 11 1.443 1.100 3.019558 0.473397 1.182461 12 N 12 1.830 1.100 -1.300360 1.317893 0.596487 13 H 13 1.443 1.100 -0.331730 1.597610 0.717360 14 H 14 1.443 1.100 -1.860896 2.139401 0.395877 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00660 SCF Done: E(RwB97XD) = -663.723475835 A.U. after 10 cycles Convg = 0.7289D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000216512 -0.000570495 0.000054451 2 7 0.000801339 0.000401979 0.000082174 3 8 0.000950071 0.000416099 0.001132296 4 16 -0.002525156 0.000550729 -0.000655553 5 6 -0.000208817 -0.000197440 -0.000442034 6 1 -0.000140441 0.000076820 -0.000009499 7 1 -0.000012124 -0.000061049 -0.000215101 8 1 0.000134344 -0.000013884 0.000043386 9 1 -0.000017400 -0.000094105 0.000072230 10 1 0.000014341 -0.000075076 -0.000058990 11 1 0.000071296 0.000044077 -0.000082331 12 7 0.000622908 -0.000391435 0.000060617 13 1 0.000025957 -0.000053405 -0.000062788 14 1 0.000067170 -0.000032814 0.000081144 ------------------------------------------------------------------- Cartesian Forces: Max 0.002525156 RMS 0.000526198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt188 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 8.83558 # OF POINTS ALONG THE PATH = 188 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034165 0.204990 -0.532976 2 7 0 2.872857 -0.288968 0.518490 3 8 0 1.406024 -0.456894 0.520176 4 16 0 -1.442549 0.183342 -0.692093 5 6 0 -1.825940 -1.307890 0.256219 6 1 0 -1.929069 -2.127070 -0.462115 7 1 0 -1.007653 -1.535765 0.942601 8 1 0 -2.762271 -1.189404 0.806466 9 1 0 2.086498 -0.330866 -1.478201 10 1 0 1.845270 1.275797 -0.607219 11 1 0 3.026831 0.479915 1.177643 12 7 0 -1.296459 1.315303 0.597029 13 1 0 -0.326587 1.592882 0.712507 14 1 0 -1.856903 2.138360 0.402646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432822 0.000000 3 O 1.393478 1.476414 0.000000 4 S 3.480420 4.506807 3.161307 0.000000 5 C 4.220432 4.815151 3.352531 1.808330 0.000000 6 H 4.598994 5.234376 3.857101 2.372255 1.094393 7 H 3.802658 4.097893 2.677357 2.411781 1.092081 8 H 5.171482 5.713876 4.241841 2.423174 1.092486 9 H 1.087810 2.146368 2.114815 3.651923 4.389757 10 H 1.089872 2.184409 2.113332 3.465604 4.571515 11 H 1.996794 1.024388 1.984160 4.853785 5.253062 12 N 3.688192 4.468002 3.232646 1.721777 2.697712 13 H 3.008425 3.716913 2.690820 2.281463 3.297080 14 H 4.444515 5.317515 4.170833 2.278648 3.449498 6 7 8 9 10 6 H 0.000000 7 H 1.780977 0.000000 8 H 1.784024 1.793651 0.000000 9 H 4.514815 4.109238 5.428384 0.000000 10 H 5.083915 4.294879 5.413423 1.843411 0.000000 11 H 5.834906 4.516113 6.036398 2.931740 2.283691 12 N 3.656764 2.886420 2.909644 4.296609 3.364853 13 H 4.217314 3.210176 3.698986 3.784572 2.561090 14 H 4.352805 3.809458 3.472286 5.018472 3.933183 11 12 13 14 11 H 0.000000 12 N 4.441376 0.000000 13 H 3.563771 1.015399 0.000000 14 H 5.215546 1.014546 1.653912 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8694722 1.2651164 1.1712073 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 301.5141121145 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 301.5091847679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.034165 0.204990 -0.532976 2 N 2 1.830 1.100 2.872857 -0.288968 0.518490 3 O 3 1.750 1.100 1.406024 -0.456894 0.520176 4 S 4 2.018 1.100 -1.442549 0.183342 -0.692093 5 C 5 1.925 1.100 -1.825940 -1.307890 0.256219 6 H 6 1.443 1.100 -1.929069 -2.127070 -0.462115 7 H 7 1.443 1.100 -1.007653 -1.535765 0.942601 8 H 8 1.443 1.100 -2.762271 -1.189404 0.806466 9 H 9 1.443 1.100 2.086498 -0.330866 -1.478201 10 H 10 1.443 1.100 1.845270 1.275797 -0.607219 11 H 11 1.443 1.100 3.026831 0.479915 1.177643 12 N 12 1.830 1.100 -1.296459 1.315303 0.597029 13 H 13 1.443 1.100 -0.326587 1.592882 0.712507 14 H 14 1.443 1.100 -1.856903 2.138360 0.402646 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00661 SCF Done: E(RwB97XD) = -663.723580136 A.U. after 10 cycles Convg = 0.7360D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195706 -0.000573056 0.000029324 2 7 0.000730009 0.000395056 0.000073710 3 8 0.000888780 0.000455057 0.001077595 4 16 -0.002318355 0.000519517 -0.000591128 5 6 -0.000209112 -0.000191351 -0.000437229 6 1 -0.000130627 0.000072869 -0.000009171 7 1 -0.000015408 -0.000058186 -0.000200505 8 1 0.000122356 -0.000014283 0.000036291 9 1 -0.000018609 -0.000091188 0.000077616 10 1 0.000014257 -0.000080602 -0.000061641 11 1 0.000064393 0.000037736 -0.000088625 12 7 0.000584859 -0.000387853 0.000072200 13 1 0.000028064 -0.000052191 -0.000054467 14 1 0.000063690 -0.000031524 0.000076031 ------------------------------------------------------------------- Cartesian Forces: Max 0.002318355 RMS 0.000490922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt189 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13388 NET REACTION COORDINATE UP TO THIS POINT = 8.96946 # OF POINTS ALONG THE PATH = 189 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.035716 0.200540 -0.533000 2 7 0 2.877830 -0.286504 0.518914 3 8 0 1.410971 -0.454254 0.526778 4 16 0 -1.449264 0.184830 -0.693855 5 6 0 -1.827589 -1.309040 0.252436 6 1 0 -1.941271 -2.124860 -0.468108 7 1 0 -1.003022 -1.542601 0.929311 8 1 0 -2.757654 -1.189439 0.812934 9 1 0 2.084778 -0.341648 -1.474779 10 1 0 1.846666 1.270857 -0.613685 11 1 0 3.034122 0.486742 1.172401 12 7 0 -1.292571 1.312597 0.597677 13 1 0 -0.321493 1.587956 0.708006 14 1 0 -1.852769 2.137245 0.409452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432791 0.000000 3 O 1.393625 1.476441 0.000000 4 S 3.488726 4.518485 3.174794 0.000000 5 C 4.221476 4.822608 3.360683 1.808382 0.000000 6 H 4.607398 5.251428 3.875339 2.372278 1.094381 7 H 3.796159 4.099661 2.678413 2.412016 1.092072 8 H 5.169137 5.714930 4.242619 2.422997 1.092467 9 H 1.087806 2.146341 2.114929 3.657386 4.384715 10 H 1.089875 2.184365 2.113408 3.471172 4.572327 11 H 1.996777 1.024393 1.984168 4.865677 5.263782 12 N 3.686813 4.467165 3.230468 1.721762 2.697854 13 H 3.003573 3.712819 2.684194 2.281631 3.296734 14 H 4.445150 5.316493 4.169128 2.278601 3.449952 6 7 8 9 10 6 H 0.000000 7 H 1.781044 0.000000 8 H 1.783973 1.793600 0.000000 9 H 4.516891 4.093464 5.422317 0.000000 10 H 5.089258 4.291516 5.411844 1.843462 0.000000 11 H 5.853740 4.525026 6.040155 2.931731 2.283636 12 N 3.656887 2.888940 2.907403 4.293959 3.365107 13 H 4.218048 3.211518 3.695919 3.778632 2.558971 14 H 4.352411 3.812295 3.471087 5.019911 3.934877 11 12 13 14 11 H 0.000000 12 N 4.442141 0.000000 13 H 3.562091 1.015375 0.000000 14 H 5.214207 1.014542 1.653982 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8723616 1.2605642 1.1678403 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 301.3212276325 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 301.3163004457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.035716 0.200540 -0.533000 2 N 2 1.830 1.100 2.877830 -0.286504 0.518914 3 O 3 1.750 1.100 1.410971 -0.454254 0.526778 4 S 4 2.018 1.100 -1.449264 0.184830 -0.693855 5 C 5 1.925 1.100 -1.827589 -1.309040 0.252436 6 H 6 1.443 1.100 -1.941271 -2.124860 -0.468108 7 H 7 1.443 1.100 -1.003022 -1.542601 0.929311 8 H 8 1.443 1.100 -2.757654 -1.189439 0.812934 9 H 9 1.443 1.100 2.084778 -0.341648 -1.474779 10 H 10 1.443 1.100 1.846666 1.270857 -0.613685 11 H 11 1.443 1.100 3.034122 0.486742 1.172401 12 N 12 1.830 1.100 -1.292571 1.312597 0.597677 13 H 13 1.443 1.100 -0.321493 1.587956 0.708006 14 H 14 1.443 1.100 -1.852769 2.137245 0.409452 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.723678637 A.U. after 10 cycles Convg = 0.7370D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172257 -0.000579524 0.000008629 2 7 0.000673742 0.000392165 0.000066556 3 8 0.000833240 0.000490657 0.001024786 4 16 -0.002133606 0.000494063 -0.000533166 5 6 -0.000208935 -0.000181567 -0.000433063 6 1 -0.000121249 0.000065557 -0.000012532 7 1 -0.000014306 -0.000055325 -0.000184241 8 1 0.000107885 -0.000013982 0.000031866 9 1 -0.000019923 -0.000088945 0.000084096 10 1 0.000014185 -0.000086926 -0.000064149 11 1 0.000058852 0.000031121 -0.000095628 12 7 0.000547296 -0.000382156 0.000082961 13 1 0.000028196 -0.000052715 -0.000048008 14 1 0.000062366 -0.000032424 0.000071893 ------------------------------------------------------------------- Cartesian Forces: Max 0.002133606 RMS 0.000459976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt190 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13388 NET REACTION COORDINATE UP TO THIS POINT = 9.10334 # OF POINTS ALONG THE PATH = 190 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.037171 0.195811 -0.533202 2 7 0 2.882700 -0.283963 0.519283 3 8 0 1.415821 -0.451294 0.533458 4 16 0 -1.455788 0.186322 -0.695537 5 6 0 -1.829327 -1.310216 0.248532 6 1 0 -1.953254 -2.122656 -0.474124 7 1 0 -0.998821 -1.549376 0.916120 8 1 0 -2.753229 -1.189619 0.818897 9 1 0 2.082859 -0.353113 -1.471236 10 1 0 1.848076 1.265580 -0.620792 11 1 0 3.041426 0.493876 1.166713 12 7 0 -1.288715 1.309777 0.598433 13 1 0 -0.316453 1.582765 0.703904 14 1 0 -1.848440 2.136089 0.416241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432768 0.000000 3 O 1.393766 1.476460 0.000000 4 S 3.496743 4.529838 3.187966 0.000000 5 C 4.222444 4.830082 3.368963 1.808431 0.000000 6 H 4.615438 5.268216 3.893499 2.372314 1.094371 7 H 3.789915 4.101823 2.680058 2.412240 1.092067 8 H 5.166770 5.716089 4.243534 2.422824 1.092453 9 H 1.087802 2.146320 2.115036 3.662612 4.379366 10 H 1.089879 2.184330 2.113479 3.476479 4.573154 11 H 1.996768 1.024399 1.984175 4.877244 5.274660 12 N 3.685518 4.466204 3.228020 1.721750 2.697972 13 H 2.998937 3.708549 2.677167 2.281792 3.296284 14 H 4.445683 5.315163 4.166977 2.278556 3.450436 6 7 8 9 10 6 H 0.000000 7 H 1.781115 0.000000 8 H 1.783934 1.793551 0.000000 9 H 4.518376 4.077654 5.415921 0.000000 10 H 5.094288 4.288461 5.410426 1.843515 0.000000 11 H 5.872429 4.534454 6.044267 2.931726 2.283591 12 N 3.656991 2.891318 2.905234 4.291416 3.365698 13 H 4.218651 3.212626 3.692860 3.773004 2.557462 14 H 4.352085 3.815020 3.470029 5.021336 3.936681 11 12 13 14 11 H 0.000000 12 N 4.442833 0.000000 13 H 3.560228 1.015353 0.000000 14 H 5.212568 1.014533 1.654056 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8754822 1.2561144 1.1645884 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 301.1349889816 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 301.1300621362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.037171 0.195811 -0.533202 2 N 2 1.830 1.100 2.882700 -0.283963 0.519283 3 O 3 1.750 1.100 1.415821 -0.451294 0.533458 4 S 4 2.018 1.100 -1.455788 0.186322 -0.695537 5 C 5 1.925 1.100 -1.829327 -1.310216 0.248532 6 H 6 1.443 1.100 -1.953254 -2.122656 -0.474124 7 H 7 1.443 1.100 -0.998821 -1.549376 0.916120 8 H 8 1.443 1.100 -2.753229 -1.189619 0.818897 9 H 9 1.443 1.100 2.082859 -0.353113 -1.471236 10 H 10 1.443 1.100 1.848076 1.265580 -0.620792 11 H 11 1.443 1.100 3.041426 0.493876 1.166713 12 N 12 1.830 1.100 -1.288715 1.309777 0.598433 13 H 13 1.443 1.100 -0.316453 1.582765 0.703904 14 H 14 1.443 1.100 -1.848440 2.136089 0.416241 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00663 SCF Done: E(RwB97XD) = -663.723772062 A.U. after 10 cycles Convg = 0.7463D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151148 -0.000587784 -0.000009220 2 7 0.000622517 0.000392544 0.000057143 3 8 0.000777740 0.000524579 0.000974861 4 16 -0.001961476 0.000470574 -0.000478447 5 6 -0.000209356 -0.000173147 -0.000427852 6 1 -0.000111821 0.000060066 -0.000014513 7 1 -0.000014514 -0.000052022 -0.000170068 8 1 0.000096029 -0.000014281 0.000027117 9 1 -0.000021315 -0.000086964 0.000090537 10 1 0.000013819 -0.000093747 -0.000066782 11 1 0.000054187 0.000024702 -0.000102337 12 7 0.000513340 -0.000379307 0.000094715 13 1 0.000030973 -0.000055092 -0.000042533 14 1 0.000058730 -0.000030120 0.000067379 ------------------------------------------------------------------- Cartesian Forces: Max 0.001961476 RMS 0.000431812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt191 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13388 NET REACTION COORDINATE UP TO THIS POINT = 9.23723 # OF POINTS ALONG THE PATH = 191 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038522 0.190784 -0.533600 2 7 0 2.887439 -0.281336 0.519589 3 8 0 1.420534 -0.447978 0.540198 4 16 0 -1.462095 0.187810 -0.697129 5 6 0 -1.831161 -1.311418 0.244511 6 1 0 -1.964939 -2.120469 -0.480162 7 1 0 -0.995088 -1.556054 0.903087 8 1 0 -2.749042 -1.189970 0.824299 9 1 0 2.080735 -0.365312 -1.467563 10 1 0 1.849503 1.259939 -0.628605 11 1 0 3.048727 0.501330 1.160551 12 7 0 -1.284867 1.306835 0.599315 13 1 0 -0.311407 1.577208 0.700236 14 1 0 -1.843840 2.134920 0.423009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432747 0.000000 3 O 1.393903 1.476484 0.000000 4 S 3.504436 4.540809 3.200743 0.000000 5 C 4.223330 4.837554 3.377349 1.808475 0.000000 6 H 4.623034 5.284646 3.911494 2.372358 1.094354 7 H 3.783953 4.104388 2.682304 2.412437 1.092057 8 H 5.164411 5.717376 4.244601 2.422655 1.092433 9 H 1.087801 2.146298 2.115136 3.667582 4.373700 10 H 1.089884 2.184305 2.113550 3.481499 4.574003 11 H 1.996772 1.024408 1.984196 4.888433 5.285688 12 N 3.684289 4.465063 3.225223 1.721741 2.698068 13 H 2.994443 3.703976 2.669572 2.281915 3.295678 14 H 4.446066 5.313439 4.164282 2.278525 3.450981 6 7 8 9 10 6 H 0.000000 7 H 1.781166 0.000000 8 H 1.783890 1.793483 0.000000 9 H 4.519183 4.061839 5.409200 0.000000 10 H 5.098937 4.285744 5.409215 1.843572 0.000000 11 H 5.890892 4.544398 6.048776 2.931732 2.283572 12 N 3.657072 2.893507 2.903181 4.288979 3.366640 13 H 4.219042 3.213393 3.689814 3.767636 2.556562 14 H 4.351864 3.817610 3.469196 5.022720 3.938562 11 12 13 14 11 H 0.000000 12 N 4.443406 0.000000 13 H 3.558076 1.015338 0.000000 14 H 5.210547 1.014525 1.654161 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8788547 1.2517922 1.1614764 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 300.9568401283 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 300.9519137742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.038522 0.190784 -0.533600 2 N 2 1.830 1.100 2.887439 -0.281336 0.519589 3 O 3 1.750 1.100 1.420534 -0.447978 0.540198 4 S 4 2.018 1.100 -1.462095 0.187810 -0.697129 5 C 5 1.925 1.100 -1.831161 -1.311418 0.244511 6 H 6 1.443 1.100 -1.964939 -2.120469 -0.480162 7 H 7 1.443 1.100 -0.995088 -1.556054 0.903087 8 H 8 1.443 1.100 -2.749042 -1.189970 0.824299 9 H 9 1.443 1.100 2.080735 -0.365312 -1.467563 10 H 10 1.443 1.100 1.849503 1.259939 -0.628605 11 H 11 1.443 1.100 3.048727 0.501330 1.160551 12 N 12 1.830 1.100 -1.284867 1.306835 0.599315 13 H 13 1.443 1.100 -0.311407 1.577208 0.700236 14 H 14 1.443 1.100 -1.843840 2.134920 0.423009 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00664 SCF Done: E(RwB97XD) = -663.723860932 A.U. after 10 cycles Convg = 0.7520D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129265 -0.000594797 -0.000028226 2 7 0.000575001 0.000393802 0.000050001 3 8 0.000722457 0.000561141 0.000924064 4 16 -0.001797651 0.000448772 -0.000426390 5 6 -0.000208603 -0.000162051 -0.000423523 6 1 -0.000103859 0.000051742 -0.000020255 7 1 -0.000010836 -0.000050333 -0.000153366 8 1 0.000079987 -0.000013817 0.000025611 9 1 -0.000022999 -0.000084015 0.000098238 10 1 0.000013465 -0.000102208 -0.000069081 11 1 0.000049177 0.000016686 -0.000109400 12 7 0.000486727 -0.000377948 0.000107089 13 1 0.000030678 -0.000058043 -0.000037261 14 1 0.000057191 -0.000028932 0.000062499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001797651 RMS 0.000405722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt192 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13388 NET REACTION COORDINATE UP TO THIS POINT = 9.37110 # OF POINTS ALONG THE PATH = 192 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039761 0.185471 -0.534197 2 7 0 2.892023 -0.278634 0.519828 3 8 0 1.425073 -0.444267 0.546963 4 16 0 -1.468156 0.189286 -0.698618 5 6 0 -1.833103 -1.312650 0.240382 6 1 0 -1.976434 -2.118287 -0.486260 7 1 0 -0.991789 -1.562721 0.890191 8 1 0 -2.745094 -1.190441 0.829219 9 1 0 2.078400 -0.378220 -1.463749 10 1 0 1.850957 1.253934 -0.637125 11 1 0 3.055996 0.509060 1.153920 12 7 0 -1.281011 1.303756 0.600335 13 1 0 -0.306331 1.571193 0.697069 14 1 0 -1.838870 2.133763 0.429695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432730 0.000000 3 O 1.394030 1.476521 0.000000 4 S 3.511770 4.551343 3.213041 0.000000 5 C 4.224147 4.845008 3.385822 1.808513 0.000000 6 H 4.630272 5.300793 3.929394 2.372411 1.094351 7 H 3.778274 4.107317 2.685139 2.412627 1.092061 8 H 5.162061 5.718759 4.245790 2.422500 1.092424 9 H 1.087798 2.146270 2.115221 3.672267 4.367732 10 H 1.089887 2.184290 2.113605 3.486225 4.574896 11 H 1.996793 1.024413 1.984222 4.899194 5.296836 12 N 3.683103 4.463704 3.222006 1.721727 2.698138 13 H 2.990048 3.699019 2.661272 2.281982 3.294866 14 H 4.446202 5.311227 4.160927 2.278489 3.451614 6 7 8 9 10 6 H 0.000000 7 H 1.781234 0.000000 8 H 1.783878 1.793428 0.000000 9 H 4.519402 4.046003 5.402175 0.000000 10 H 5.103288 4.283392 5.408217 1.843627 0.000000 11 H 5.909187 4.554821 6.053625 2.931748 2.283593 12 N 3.657141 2.895576 2.901197 4.286622 3.367939 13 H 4.219214 3.213809 3.686685 3.762483 2.556290 14 H 4.351762 3.820157 3.468602 5.023962 3.940435 11 12 13 14 11 H 0.000000 12 N 4.443830 0.000000 13 H 3.555570 1.015323 0.000000 14 H 5.208058 1.014513 1.654282 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8825060 1.2476214 1.1585254 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 300.7881523359 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 300.7832265954 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.039761 0.185471 -0.534197 2 N 2 1.830 1.100 2.892023 -0.278634 0.519828 3 O 3 1.750 1.100 1.425073 -0.444267 0.546963 4 S 4 2.018 1.100 -1.468156 0.189286 -0.698618 5 C 5 1.925 1.100 -1.833103 -1.312650 0.240382 6 H 6 1.443 1.100 -1.976434 -2.118287 -0.486260 7 H 7 1.443 1.100 -0.991789 -1.562721 0.890191 8 H 8 1.443 1.100 -2.745094 -1.190441 0.829219 9 H 9 1.443 1.100 2.078400 -0.378220 -1.463749 10 H 10 1.443 1.100 1.850957 1.253934 -0.637125 11 H 11 1.443 1.100 3.055996 0.509060 1.153920 12 N 12 1.830 1.100 -1.281011 1.303756 0.600335 13 H 13 1.443 1.100 -0.306331 1.571193 0.697069 14 H 14 1.443 1.100 -1.838870 2.133763 0.429695 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00664 SCF Done: E(RwB97XD) = -663.723945560 A.U. after 10 cycles Convg = 0.7782D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109086 -0.000596573 -0.000047294 2 7 0.000526154 0.000391403 0.000042583 3 8 0.000669783 0.000594659 0.000874590 4 16 -0.001639401 0.000425377 -0.000378666 5 6 -0.000210074 -0.000159417 -0.000416790 6 1 -0.000095694 0.000050428 -0.000018950 7 1 -0.000014574 -0.000047830 -0.000142124 8 1 0.000070834 -0.000014420 0.000020483 9 1 -0.000024772 -0.000081404 0.000104580 10 1 0.000013503 -0.000109339 -0.000071902 11 1 0.000044793 0.000010662 -0.000114235 12 7 0.000464603 -0.000380849 0.000122065 13 1 0.000031867 -0.000058444 -0.000031787 14 1 0.000053895 -0.000024254 0.000057447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001639401 RMS 0.000381206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt193 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13388 NET REACTION COORDINATE UP TO THIS POINT = 9.50498 # OF POINTS ALONG THE PATH = 193 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.040887 0.179879 -0.535006 2 7 0 2.896439 -0.275861 0.519993 3 8 0 1.429431 -0.440151 0.553737 4 16 0 -1.473945 0.190744 -0.699998 5 6 0 -1.835185 -1.313917 0.236140 6 1 0 -1.987621 -2.116128 -0.492404 7 1 0 -0.989063 -1.569325 0.877547 8 1 0 -2.741491 -1.191079 0.833505 9 1 0 2.075847 -0.391839 -1.459792 10 1 0 1.852446 1.247564 -0.646379 11 1 0 3.063229 0.517054 1.146817 12 7 0 -1.277138 1.300538 0.601514 13 1 0 -0.301224 1.564816 0.694343 14 1 0 -1.833621 2.132576 0.436367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432721 0.000000 3 O 1.394158 1.476565 0.000000 4 S 3.518719 4.561399 3.224821 0.000000 5 C 4.224929 4.852464 3.394415 1.808551 0.000000 6 H 4.637061 5.316538 3.947094 2.372470 1.094328 7 H 3.773012 4.110721 2.688680 2.412800 1.092043 8 H 5.159795 5.720330 4.247205 2.422342 1.092394 9 H 1.087802 2.146246 2.115298 3.676644 4.361488 10 H 1.089892 2.184300 2.113670 3.490648 4.575877 11 H 1.996847 1.024423 1.984259 4.909497 5.308131 12 N 3.681962 4.462110 3.218353 1.721717 2.698201 13 H 2.985771 3.693716 2.652325 2.282003 3.293948 14 H 4.446167 5.308581 4.156946 2.278465 3.452305 6 7 8 9 10 6 H 0.000000 7 H 1.781257 0.000000 8 H 1.783836 1.793325 0.000000 9 H 4.518936 4.030298 5.394881 0.000000 10 H 5.107273 4.281517 5.407522 1.843689 0.000000 11 H 5.927207 4.565803 6.058933 2.931795 2.283679 12 N 3.657191 2.897464 2.899362 4.284347 3.369620 13 H 4.219200 3.213958 3.683643 3.757560 2.556654 14 H 4.351760 3.822563 3.468232 5.025139 3.942420 11 12 13 14 11 H 0.000000 12 N 4.444096 0.000000 13 H 3.552757 1.015317 0.000000 14 H 5.205170 1.014512 1.654432 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8863909 1.2436071 1.1557394 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 300.6286489774 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 300.6237240709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.040887 0.179879 -0.535006 2 N 2 1.830 1.100 2.896439 -0.275861 0.519993 3 O 3 1.750 1.100 1.429431 -0.440151 0.553737 4 S 4 2.018 1.100 -1.473945 0.190744 -0.699998 5 C 5 1.925 1.100 -1.835185 -1.313917 0.236140 6 H 6 1.443 1.100 -1.987621 -2.116128 -0.492404 7 H 7 1.443 1.100 -0.989063 -1.569325 0.877547 8 H 8 1.443 1.100 -2.741491 -1.191079 0.833505 9 H 9 1.443 1.100 2.075847 -0.391839 -1.459792 10 H 10 1.443 1.100 1.852446 1.247564 -0.646379 11 H 11 1.443 1.100 3.063229 0.517054 1.146817 12 N 12 1.830 1.100 -1.277138 1.300538 0.601514 13 H 13 1.443 1.100 -0.301224 1.564816 0.694343 14 H 14 1.443 1.100 -1.833621 2.132576 0.436367 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.724026106 A.U. after 10 cycles Convg = 0.7798D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091526 -0.000599940 -0.000061101 2 7 0.000475345 0.000391001 0.000033983 3 8 0.000621527 0.000626380 0.000819449 4 16 -0.001482201 0.000399933 -0.000330819 5 6 -0.000212083 -0.000146951 -0.000415639 6 1 -0.000090231 0.000041056 -0.000027791 7 1 -0.000006251 -0.000048672 -0.000123324 8 1 0.000049802 -0.000013028 0.000023241 9 1 -0.000025860 -0.000075734 0.000113648 10 1 0.000013965 -0.000118427 -0.000073318 11 1 0.000038488 0.000003266 -0.000122205 12 7 0.000447062 -0.000380000 0.000134756 13 1 0.000022502 -0.000052339 -0.000024646 14 1 0.000056408 -0.000026545 0.000053766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001482201 RMS 0.000357492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt194 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13387 NET REACTION COORDINATE UP TO THIS POINT = 9.63885 # OF POINTS ALONG THE PATH = 194 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.041906 0.174007 -0.536013 2 7 0 2.900675 -0.273010 0.520083 3 8 0 1.433609 -0.435648 0.560471 4 16 0 -1.479415 0.192183 -0.701243 5 6 0 -1.837425 -1.315225 0.231773 6 1 0 -1.998919 -2.113904 -0.498746 7 1 0 -0.986740 -1.576165 0.864930 8 1 0 -2.738135 -1.191720 0.837437 9 1 0 2.073127 -0.406117 -1.455676 10 1 0 1.853953 1.240804 -0.656329 11 1 0 3.070357 0.525308 1.139232 12 7 0 -1.273300 1.297195 0.602855 13 1 0 -0.296248 1.558405 0.692044 14 1 0 -1.828340 2.131226 0.443049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432707 0.000000 3 O 1.394268 1.476605 0.000000 4 S 3.525243 4.570911 3.236017 0.000000 5 C 4.225697 4.859930 3.403140 1.808582 0.000000 6 H 4.643726 5.332253 3.964938 2.372535 1.094361 7 H 3.768082 4.114502 2.692873 2.413023 1.092081 8 H 5.157554 5.721967 4.248741 2.422209 1.092410 9 H 1.087795 2.146201 2.115350 3.680718 4.355040 10 H 1.089889 2.184309 2.113714 3.494706 4.576929 11 H 1.996890 1.024426 1.984274 4.919222 5.319526 12 N 3.680919 4.460321 3.214328 1.721687 2.698273 13 H 2.981886 3.688355 2.643098 2.282038 3.293149 14 H 4.446131 5.305645 4.152463 2.278386 3.452933 6 7 8 9 10 6 H 0.000000 7 H 1.781370 0.000000 8 H 1.783885 1.793303 0.000000 9 H 4.518164 4.014599 5.387372 0.000000 10 H 5.111117 4.280079 5.407012 1.843730 0.000000 11 H 5.945247 4.577277 6.064473 2.931819 2.283771 12 N 3.657272 2.899482 2.897493 4.282218 3.371711 13 H 4.219351 3.214374 3.680644 3.753130 2.557800 14 H 4.351690 3.825052 3.467742 5.026401 3.944714 11 12 13 14 11 H 0.000000 12 N 4.444194 0.000000 13 H 3.549830 1.015292 0.000000 14 H 5.202007 1.014503 1.654518 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8904855 1.2397572 1.1531176 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 300.4787303690 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 300.4738066583 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.041906 0.174007 -0.536013 2 N 2 1.830 1.100 2.900675 -0.273010 0.520083 3 O 3 1.750 1.100 1.433609 -0.435648 0.560471 4 S 4 2.018 1.100 -1.479415 0.192183 -0.701243 5 C 5 1.925 1.100 -1.837425 -1.315225 0.231773 6 H 6 1.443 1.100 -1.998919 -2.113904 -0.498746 7 H 7 1.443 1.100 -0.986740 -1.576165 0.864930 8 H 8 1.443 1.100 -2.738135 -1.191720 0.837437 9 H 9 1.443 1.100 2.073127 -0.406117 -1.455676 10 H 10 1.443 1.100 1.853953 1.240804 -0.656329 11 H 11 1.443 1.100 3.070357 0.525308 1.139232 12 N 12 1.830 1.100 -1.273300 1.297195 0.602855 13 H 13 1.443 1.100 -0.296248 1.558405 0.692044 14 H 14 1.443 1.100 -1.828340 2.131226 0.443049 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00666 SCF Done: E(RwB97XD) = -663.724102694 A.U. after 10 cycles Convg = 0.8295D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075638 -0.000595271 -0.000077678 2 7 0.000430619 0.000386495 0.000026942 3 8 0.000569832 0.000647021 0.000769800 4 16 -0.001327476 0.000372034 -0.000291463 5 6 -0.000213770 -0.000162743 -0.000403917 6 1 -0.000080579 0.000056127 -0.000009490 7 1 -0.000029004 -0.000043774 -0.000125150 8 1 0.000054797 -0.000017126 0.000009081 9 1 -0.000026760 -0.000074275 0.000115197 10 1 0.000014565 -0.000122621 -0.000074397 11 1 0.000034827 0.000000121 -0.000125781 12 7 0.000413427 -0.000375564 0.000150629 13 1 0.000033181 -0.000047339 -0.000016533 14 1 0.000050702 -0.000023085 0.000052759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327476 RMS 0.000334218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt195 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13387 NET REACTION COORDINATE UP TO THIS POINT = 9.77272 # OF POINTS ALONG THE PATH = 195 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042813 0.167830 -0.537269 2 7 0 2.904732 -0.270069 0.520086 3 8 0 1.437598 -0.430747 0.567187 4 16 0 -1.484540 0.193602 -0.702368 5 6 0 -1.839866 -1.316587 0.227259 6 1 0 -2.009449 -2.111758 -0.505095 7 1 0 -0.985389 -1.582742 0.852909 8 1 0 -2.735441 -1.192744 0.840228 9 1 0 2.070194 -0.421161 -1.451438 10 1 0 1.855506 1.233645 -0.667080 11 1 0 3.077429 0.533897 1.131104 12 7 0 -1.269475 1.293719 0.604420 13 1 0 -0.291312 1.551886 0.690220 14 1 0 -1.823063 2.129736 0.449945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432711 0.000000 3 O 1.394419 1.476658 0.000000 4 S 3.531309 4.579857 3.246609 0.000000 5 C 4.226487 4.867459 3.412042 1.808628 0.000000 6 H 4.649557 5.347148 3.982175 2.372579 1.094256 7 H 3.763922 4.119092 2.698072 2.413180 1.091974 8 H 5.155615 5.724104 4.250816 2.422046 1.092302 9 H 1.087825 2.146204 2.115447 3.684450 4.348376 10 H 1.089907 2.184352 2.113827 3.498405 4.578132 11 H 1.996974 1.024465 1.984335 4.928385 5.331136 12 N 3.679991 4.458312 3.209893 1.721686 2.698387 13 H 2.978335 3.682820 2.633457 2.282110 3.292490 14 H 4.446197 5.302455 4.147496 2.278385 3.453551 6 7 8 9 10 6 H 0.000000 7 H 1.781216 0.000000 8 H 1.783688 1.793026 0.000000 9 H 4.516322 3.999484 5.379702 0.000000 10 H 5.114278 4.279379 5.407044 1.843825 0.000000 11 H 5.962631 4.589558 6.070861 2.931924 2.283902 12 N 3.657302 2.901117 2.896059 4.280274 3.374289 13 H 4.219367 3.214670 3.678214 3.749176 2.559759 14 H 4.351679 3.827084 3.467510 5.027900 3.947479 11 12 13 14 11 H 0.000000 12 N 4.444131 0.000000 13 H 3.546702 1.015291 0.000000 14 H 5.198605 1.014518 1.654661 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8946369 1.2360691 1.1506649 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 300.3364762648 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 300.3315542931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.042813 0.167830 -0.537269 2 N 2 1.830 1.100 2.904732 -0.270069 0.520086 3 O 3 1.750 1.100 1.437598 -0.430747 0.567187 4 S 4 2.018 1.100 -1.484540 0.193602 -0.702368 5 C 5 1.925 1.100 -1.839866 -1.316587 0.227259 6 H 6 1.443 1.100 -2.009449 -2.111758 -0.505095 7 H 7 1.443 1.100 -0.985389 -1.582742 0.852909 8 H 8 1.443 1.100 -2.735441 -1.192744 0.840228 9 H 9 1.443 1.100 2.070194 -0.421161 -1.451438 10 H 10 1.443 1.100 1.855506 1.233645 -0.667080 11 H 11 1.443 1.100 3.077429 0.533897 1.131104 12 N 12 1.830 1.100 -1.269475 1.293719 0.604420 13 H 13 1.443 1.100 -0.291312 1.551886 0.690220 14 H 14 1.443 1.100 -1.823063 2.129736 0.449945 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.724175652 A.U. after 10 cycles Convg = 0.7923D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059716 -0.000604722 -0.000084657 2 7 0.000380670 0.000403369 0.000022414 3 8 0.000534211 0.000685944 0.000700393 4 16 -0.001180982 0.000352020 -0.000244380 5 6 -0.000214841 -0.000110203 -0.000423512 6 1 -0.000083975 0.000012217 -0.000060419 7 1 0.000029820 -0.000056145 -0.000075491 8 1 -0.000009238 -0.000004162 0.000041874 9 1 -0.000027032 -0.000057849 0.000138781 10 1 0.000014713 -0.000142572 -0.000070946 11 1 0.000023210 -0.000023611 -0.000144559 12 7 0.000382605 -0.000363696 0.000157556 13 1 0.000032914 -0.000052577 -0.000007701 14 1 0.000058210 -0.000038013 0.000050646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180982 RMS 0.000314535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt196 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042792 0.167825 -0.537175 2 7 0 2.904716 -0.270065 0.520050 3 8 0 1.437624 -0.430715 0.567083 4 16 0 -1.484540 0.193608 -0.702347 5 6 0 -1.839861 -1.316579 0.227278 6 1 0 -2.009861 -2.111643 -0.505197 7 1 0 -0.985155 -1.583000 0.852657 8 1 0 -2.735288 -1.192613 0.840614 9 1 0 2.070235 -0.421015 -1.451218 10 1 0 1.855389 1.233493 -0.666924 11 1 0 3.077312 0.533734 1.131029 12 7 0 -1.269478 1.293688 0.604407 13 1 0 -0.291314 1.551760 0.690336 14 1 0 -1.822935 2.129718 0.449852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432615 0.000000 3 O 1.394225 1.476611 0.000000 4 S 3.531291 4.579827 3.246578 0.000000 5 C 4.226446 4.867435 3.412057 1.808624 0.000000 6 H 4.649838 5.347486 3.982519 2.372554 1.094325 7 H 3.763706 4.118923 2.697994 2.413246 1.092062 8 H 5.155496 5.723941 4.250706 2.422129 1.092400 9 H 1.087640 2.145936 2.115143 3.684426 4.348360 10 H 1.089772 2.184189 2.113502 3.498248 4.577919 11 H 1.996753 1.024293 1.984130 4.928229 5.330948 12 N 3.679933 4.458288 3.209884 1.721638 2.698344 13 H 2.978273 3.682751 2.633367 2.282090 3.292384 14 H 4.446020 5.302318 4.147385 2.278288 3.453518 6 7 8 9 10 6 H 0.000000 7 H 1.781363 0.000000 8 H 1.783835 1.793184 0.000000 9 H 4.516676 3.999182 5.379676 0.000000 10 H 5.114318 4.279071 5.406753 1.843550 0.000000 11 H 5.962766 4.589301 6.070496 2.931510 2.283723 12 N 3.657276 2.901344 2.895874 4.280127 3.374122 13 H 4.219387 3.214729 3.677931 3.749002 2.559645 14 H 4.351574 3.827323 3.467415 5.027632 3.947211 11 12 13 14 11 H 0.000000 12 N 4.444034 0.000000 13 H 3.546579 1.015278 0.000000 14 H 5.198422 1.014470 1.654609 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8950039 1.2360922 1.1506799 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 300.3453656987 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 300.3404437100 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.042792 0.167825 -0.537175 2 N 2 1.830 1.100 2.904716 -0.270065 0.520050 3 O 3 1.750 1.100 1.437624 -0.430715 0.567083 4 S 4 2.018 1.100 -1.484540 0.193608 -0.702347 5 C 5 1.925 1.100 -1.839861 -1.316579 0.227278 6 H 6 1.443 1.100 -2.009861 -2.111643 -0.505197 7 H 7 1.443 1.100 -0.985155 -1.583000 0.852657 8 H 8 1.443 1.100 -2.735288 -1.192613 0.840614 9 H 9 1.443 1.100 2.070235 -0.421015 -1.451218 10 H 10 1.443 1.100 1.855389 1.233493 -0.666924 11 H 11 1.443 1.100 3.077312 0.533734 1.131029 12 N 12 1.830 1.100 -1.269478 1.293688 0.604407 13 H 13 1.443 1.100 -0.291314 1.551760 0.690336 14 H 14 1.443 1.100 -1.822935 2.129718 0.449852 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.724175717 A.U. after 8 cycles Convg = 0.3613D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076609 -0.000555345 -0.000124189 2 7 0.000411534 0.000297072 -0.000000800 3 8 0.000455071 0.000610485 0.000809002 4 16 -0.001184891 0.000336892 -0.000253181 5 6 -0.000225406 -0.000146183 -0.000396796 6 1 -0.000077314 0.000038331 -0.000023392 7 1 -0.000018628 -0.000044253 -0.000107672 8 1 0.000044384 -0.000011302 0.000003607 9 1 -0.000026180 -0.000125181 0.000024772 10 1 0.000010903 -0.000046302 -0.000087727 11 1 0.000056628 0.000079762 -0.000059938 12 7 0.000397946 -0.000380318 0.000174346 13 1 0.000044815 -0.000050926 -0.000007003 14 1 0.000034530 -0.000002732 0.000048972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184891 RMS 0.000310089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000283 Magnitude of corrector gradient = 0.0020078931 Magnitude of analytic gradient = 0.0020096037 Magnitude of difference = 0.0000761915 Angle between gradients (degrees)= 2.1728 Pt196 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13383 NET REACTION COORDINATE UP TO THIS POINT = 9.90655 # OF POINTS ALONG THE PATH = 196 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043573 0.161407 -0.538713 2 7 0 2.908580 -0.267065 0.519994 3 8 0 1.441387 -0.425444 0.573888 4 16 0 -1.489387 0.195009 -0.703389 5 6 0 -1.842406 -1.317923 0.222747 6 1 0 -2.019295 -2.109708 -0.511388 7 1 0 -0.984595 -1.588956 0.841550 8 1 0 -2.733312 -1.193954 0.842310 9 1 0 2.066930 -0.436829 -1.447011 10 1 0 1.857054 1.226121 -0.678484 11 1 0 3.084415 0.542770 1.122392 12 7 0 -1.265712 1.290137 0.606141 13 1 0 -0.286403 1.544856 0.689219 14 1 0 -1.817447 2.128293 0.456710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432720 0.000000 3 O 1.394598 1.476700 0.000000 4 S 3.536955 4.588277 3.256660 0.000000 5 C 4.227182 4.874887 3.420982 1.808677 0.000000 6 H 4.654632 5.361252 3.998861 2.372633 1.094151 7 H 3.760146 4.124028 2.703848 2.413334 1.091886 8 H 5.153916 5.726600 4.253324 2.421931 1.092217 9 H 1.087859 2.146229 2.115530 3.687761 4.341351 10 H 1.089927 2.184413 2.113973 3.501783 4.579343 11 H 1.997013 1.024517 1.984398 4.937011 5.342762 12 N 3.679142 4.456120 3.205096 1.721686 2.698434 13 H 2.974985 3.676902 2.623098 2.282239 3.291542 14 H 4.446008 5.298781 4.141896 2.278385 3.454239 6 7 8 9 10 6 H 0.000000 7 H 1.781075 0.000000 8 H 1.783514 1.792774 0.000000 9 H 4.513440 3.984559 5.371829 0.000000 10 H 5.116811 4.279034 5.407498 1.843932 0.000000 11 H 5.979358 4.602170 6.077878 2.932017 2.283974 12 N 3.657281 2.902348 2.894881 4.278357 3.377281 13 H 4.219030 3.214259 3.675851 3.745495 2.562540 14 H 4.351851 3.828797 3.467683 5.029154 3.950258 11 12 13 14 11 H 0.000000 12 N 4.443948 0.000000 13 H 3.543194 1.015298 0.000000 14 H 5.194734 1.014518 1.654858 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8989630 1.2325543 1.1483939 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 300.2037543725 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 300.1988342370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.043573 0.161407 -0.538713 2 N 2 1.830 1.100 2.908580 -0.267065 0.519994 3 O 3 1.750 1.100 1.441387 -0.425444 0.573888 4 S 4 2.018 1.100 -1.489387 0.195009 -0.703389 5 C 5 1.925 1.100 -1.842406 -1.317923 0.222747 6 H 6 1.443 1.100 -2.019295 -2.109708 -0.511388 7 H 7 1.443 1.100 -0.984595 -1.588956 0.841550 8 H 8 1.443 1.100 -2.733312 -1.193954 0.842310 9 H 9 1.443 1.100 2.066930 -0.436829 -1.447011 10 H 10 1.443 1.100 1.857054 1.226121 -0.678484 11 H 11 1.443 1.100 3.084415 0.542770 1.122392 12 N 12 1.830 1.100 -1.265712 1.290137 0.606141 13 H 13 1.443 1.100 -0.286403 1.544856 0.689219 14 H 14 1.443 1.100 -1.817447 2.128293 0.456710 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.724245572 A.U. after 10 cycles Convg = 0.7632D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037349 -0.000627080 -0.000086009 2 7 0.000333553 0.000438092 0.000014320 3 8 0.000501501 0.000736030 0.000630232 4 16 -0.001048146 0.000334838 -0.000196940 5 6 -0.000223796 -0.000058088 -0.000432453 6 1 -0.000089054 -0.000032363 -0.000110983 7 1 0.000082484 -0.000064894 -0.000036528 8 1 -0.000058819 0.000007861 0.000067567 9 1 -0.000022542 -0.000036802 0.000163992 10 1 0.000015404 -0.000166102 -0.000064125 11 1 0.000011762 -0.000059310 -0.000161677 12 7 0.000354290 -0.000364497 0.000168667 13 1 0.000041669 -0.000065070 -0.000003697 14 1 0.000064346 -0.000042615 0.000047634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001048146 RMS 0.000301547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt197 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043538 0.161402 -0.538614 2 7 0 2.908476 -0.267043 0.519965 3 8 0 1.441324 -0.425326 0.573691 4 16 0 -1.489283 0.194991 -0.703333 5 6 0 -1.842462 -1.317917 0.222730 6 1 0 -2.020541 -2.109456 -0.511783 7 1 0 -0.984032 -1.589739 0.840827 8 1 0 -2.732967 -1.193452 0.843219 9 1 0 2.067090 -0.436619 -1.446738 10 1 0 1.856922 1.225920 -0.678317 11 1 0 3.084151 0.542498 1.122371 12 7 0 -1.265693 1.290053 0.606157 13 1 0 -0.286327 1.544361 0.689604 14 1 0 -1.816979 2.128362 0.456457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432575 0.000000 3 O 1.394322 1.476643 0.000000 4 S 3.536818 4.588051 3.256384 0.000000 5 C 4.227177 4.874843 3.420985 1.808651 0.000000 6 H 4.655562 5.362294 3.999882 2.372637 1.094421 7 H 3.759725 4.123602 2.703622 2.413497 1.092169 8 H 5.153649 5.726133 4.252925 2.422054 1.092473 9 H 1.087599 2.145834 2.115146 3.687732 4.341475 10 H 1.089744 2.184166 2.113495 3.501503 4.579129 11 H 1.996743 1.024261 1.984091 4.936624 5.342473 12 N 3.679044 4.455969 3.204922 1.721603 2.698367 13 H 2.974789 3.676510 2.622572 2.282143 3.291225 14 H 4.445525 5.298294 4.141450 2.278249 3.454289 6 7 8 9 10 6 H 0.000000 7 H 1.781575 0.000000 8 H 1.783997 1.793271 0.000000 9 H 4.514560 3.983966 5.371894 0.000000 10 H 5.117341 4.278639 5.406987 1.843550 0.000000 11 H 5.980067 4.601719 6.077032 2.931451 2.283777 12 N 3.657356 2.903034 2.894286 4.278226 3.377086 13 H 4.219148 3.214381 3.674951 3.745238 2.562446 14 H 4.351784 3.829597 3.467429 5.028645 3.949641 11 12 13 14 11 H 0.000000 12 N 4.443699 0.000000 13 H 3.542759 1.015280 0.000000 14 H 5.194178 1.014440 1.654784 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8995706 1.2326462 1.1484757 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 300.2192117505 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 300.2142913917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.043538 0.161402 -0.538614 2 N 2 1.830 1.100 2.908476 -0.267043 0.519965 3 O 3 1.750 1.100 1.441324 -0.425326 0.573691 4 S 4 2.018 1.100 -1.489283 0.194991 -0.703333 5 C 5 1.925 1.100 -1.842462 -1.317917 0.222730 6 H 6 1.443 1.100 -2.020541 -2.109456 -0.511783 7 H 7 1.443 1.100 -0.984032 -1.589739 0.840827 8 H 8 1.443 1.100 -2.732967 -1.193452 0.843219 9 H 9 1.443 1.100 2.067090 -0.436619 -1.446738 10 H 10 1.443 1.100 1.856922 1.225920 -0.678317 11 H 11 1.443 1.100 3.084151 0.542498 1.122371 12 N 12 1.830 1.100 -1.265693 1.290053 0.606157 13 H 13 1.443 1.100 -0.286327 1.544361 0.689604 14 H 14 1.443 1.100 -1.816979 2.128362 0.456457 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.724245720 A.U. after 8 cycles Convg = 0.6237D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065998 -0.000537449 -0.000140856 2 7 0.000374556 0.000270787 -0.000011640 3 8 0.000391300 0.000622602 0.000779667 4 16 -0.001063581 0.000318581 -0.000225261 5 6 -0.000232943 -0.000192129 -0.000377124 6 1 -0.000061830 0.000080718 0.000026395 7 1 -0.000076623 -0.000029366 -0.000134875 8 1 0.000082976 -0.000022084 -0.000029719 9 1 -0.000027508 -0.000136347 0.000007018 10 1 0.000010205 -0.000034650 -0.000091740 11 1 0.000061657 0.000100444 -0.000045461 12 7 0.000392647 -0.000396897 0.000198683 13 1 0.000058923 -0.000058007 0.000002723 14 1 0.000024225 0.000013796 0.000042190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063581 RMS 0.000294478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001806 Magnitude of corrector gradient = 0.0018985116 Magnitude of analytic gradient = 0.0019084380 Magnitude of difference = 0.0002125228 Angle between gradients (degrees)= 6.3934 Pt197 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043510 0.161359 -0.538721 2 7 0 2.908403 -0.267031 0.519962 3 8 0 1.441228 -0.425229 0.573680 4 16 0 -1.489180 0.194982 -0.703311 5 6 0 -1.842516 -1.317933 0.222695 6 1 0 -2.020075 -2.109511 -0.511586 7 1 0 -0.984542 -1.589479 0.841148 8 1 0 -2.733183 -1.193625 0.842649 9 1 0 2.066973 -0.436882 -1.446792 10 1 0 1.856977 1.225916 -0.678607 11 1 0 3.084184 0.542705 1.122221 12 7 0 -1.265656 1.289997 0.606240 13 1 0 -0.286221 1.544054 0.689908 14 1 0 -1.816775 2.128446 0.456474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432608 0.000000 3 O 1.394369 1.476657 0.000000 4 S 3.536682 4.587874 3.256172 0.000000 5 C 4.227205 4.874833 3.420977 1.808658 0.000000 6 H 4.655138 5.361783 3.999403 2.372613 1.094208 7 H 3.760129 4.123960 2.703956 2.413361 1.091944 8 H 5.153733 5.726272 4.253055 2.421934 1.092283 9 H 1.087675 2.145920 2.115183 3.687579 4.341375 10 H 1.089791 2.184251 2.113610 3.501457 4.579275 11 H 1.996786 1.024347 1.984212 4.936510 5.342611 12 N 3.679040 4.455844 3.204727 1.721611 2.698365 13 H 2.974731 3.676212 2.622149 2.282141 3.291097 14 H 4.445407 5.298080 4.141204 2.278311 3.454395 6 7 8 9 10 6 H 0.000000 7 H 1.781194 0.000000 8 H 1.783626 1.792888 0.000000 9 H 4.514006 3.984330 5.371749 0.000000 10 H 5.117079 4.279057 5.407214 1.843665 0.000000 11 H 5.979718 4.602145 6.077397 2.931576 2.283811 12 N 3.657231 2.902687 2.894461 4.278255 3.377243 13 H 4.218812 3.213963 3.675029 3.745279 2.562683 14 H 4.351867 3.829302 3.467721 5.028601 3.949611 11 12 13 14 11 H 0.000000 12 N 4.443623 0.000000 13 H 3.542488 1.015302 0.000000 14 H 5.193957 1.014475 1.654872 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8995658 1.2327063 1.1485446 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 300.2222688533 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 300.2173486524 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.043510 0.161359 -0.538721 2 N 2 1.830 1.100 2.908403 -0.267031 0.519962 3 O 3 1.750 1.100 1.441228 -0.425229 0.573680 4 S 4 2.018 1.100 -1.489180 0.194982 -0.703311 5 C 5 1.925 1.100 -1.842516 -1.317933 0.222695 6 H 6 1.443 1.100 -2.020075 -2.109511 -0.511586 7 H 7 1.443 1.100 -0.984542 -1.589479 0.841148 8 H 8 1.443 1.100 -2.733183 -1.193625 0.842649 9 H 9 1.443 1.100 2.066973 -0.436882 -1.446792 10 H 10 1.443 1.100 1.856977 1.225916 -0.678607 11 H 11 1.443 1.100 3.084184 0.542705 1.122221 12 N 12 1.830 1.100 -1.265656 1.289997 0.606240 13 H 13 1.443 1.100 -0.286221 1.544054 0.689908 14 H 14 1.443 1.100 -1.816775 2.128446 0.456474 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.724245770 A.U. after 8 cycles Convg = 0.4683D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057725 -0.000573387 -0.000153200 2 7 0.000371428 0.000332772 0.000001784 3 8 0.000415943 0.000653581 0.000762338 4 16 -0.001062212 0.000318568 -0.000227732 5 6 -0.000236643 -0.000086344 -0.000418672 6 1 -0.000081622 -0.000010818 -0.000080128 7 1 0.000049027 -0.000059572 -0.000055247 8 1 -0.000022854 0.000000222 0.000042417 9 1 -0.000024103 -0.000101847 0.000047594 10 1 0.000013523 -0.000067849 -0.000083366 11 1 0.000043175 0.000043243 -0.000077424 12 7 0.000391815 -0.000379401 0.000197307 13 1 0.000039631 -0.000056677 0.000000513 14 1 0.000045167 -0.000012490 0.000043817 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062212 RMS 0.000297229 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000586 Magnitude of corrector gradient = 0.0019246134 Magnitude of analytic gradient = 0.0019262646 Magnitude of difference = 0.0001111542 Angle between gradients (degrees)= 3.3077 Pt197 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043497 0.161309 -0.538724 2 7 0 2.908433 -0.267012 0.519963 3 8 0 1.441256 -0.425212 0.573757 4 16 0 -1.489207 0.194982 -0.703333 5 6 0 -1.842498 -1.317909 0.222754 6 1 0 -2.019527 -2.109625 -0.511506 7 1 0 -0.984625 -1.589122 0.841539 8 1 0 -2.733432 -1.193839 0.842411 9 1 0 2.066930 -0.436938 -1.446776 10 1 0 1.856970 1.225856 -0.678637 11 1 0 3.084217 0.542713 1.122201 12 7 0 -1.265691 1.290042 0.606205 13 1 0 -0.286278 1.544264 0.689749 14 1 0 -1.816990 2.128382 0.456459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432616 0.000000 3 O 1.394387 1.476661 0.000000 4 S 3.536698 4.587933 3.256257 0.000000 5 C 4.227162 4.874840 3.420987 1.808671 0.000000 6 H 4.654680 5.361337 3.999007 2.372604 1.094207 7 H 3.760141 4.123989 2.703940 2.413350 1.091970 8 H 5.153932 5.726571 4.253349 2.422033 1.092305 9 H 1.087661 2.145941 2.115221 3.687566 4.341321 10 H 1.089785 2.184233 2.113608 3.501459 4.579227 11 H 1.996807 1.024327 1.984185 4.936567 5.342606 12 N 3.679080 4.455913 3.204795 1.721628 2.698360 13 H 2.974822 3.676374 2.622340 2.282166 3.291192 14 H 4.445575 5.298261 4.141349 2.278288 3.454301 6 7 8 9 10 6 H 0.000000 7 H 1.781200 0.000000 8 H 1.783652 1.792924 0.000000 9 H 4.513507 3.984458 5.371848 0.000000 10 H 5.116698 4.278984 5.407431 1.843639 0.000000 11 H 5.979306 4.602061 6.077741 2.931592 2.283820 12 N 3.657223 2.902407 2.894775 4.278265 3.377270 13 H 4.218776 3.213851 3.675470 3.745329 2.562689 14 H 4.351860 3.828963 3.467849 5.028718 3.949808 11 12 13 14 11 H 0.000000 12 N 4.443697 0.000000 13 H 3.542647 1.015312 0.000000 14 H 5.194168 1.014480 1.654901 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8994837 1.2326807 1.1485255 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 300.2198177667 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 300.2148975622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.043497 0.161309 -0.538724 2 N 2 1.830 1.100 2.908433 -0.267012 0.519963 3 O 3 1.750 1.100 1.441256 -0.425212 0.573757 4 S 4 2.018 1.100 -1.489207 0.194982 -0.703333 5 C 5 1.925 1.100 -1.842498 -1.317909 0.222754 6 H 6 1.443 1.100 -2.019527 -2.109625 -0.511506 7 H 7 1.443 1.100 -0.984625 -1.589122 0.841539 8 H 8 1.443 1.100 -2.733432 -1.193839 0.842411 9 H 9 1.443 1.100 2.066930 -0.436938 -1.446776 10 H 10 1.443 1.100 1.856970 1.225856 -0.678637 11 H 11 1.443 1.100 3.084217 0.542713 1.122201 12 N 12 1.830 1.100 -1.265691 1.290042 0.606205 13 H 13 1.443 1.100 -0.286278 1.544264 0.689749 14 H 14 1.443 1.100 -1.816990 2.128382 0.456459 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.724245735 A.U. after 6 cycles Convg = 0.7610D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058860 -0.000564706 -0.000126084 2 7 0.000362386 0.000315002 -0.000009384 3 8 0.000421585 0.000653318 0.000747381 4 16 -0.001061626 0.000315793 -0.000213047 5 6 -0.000227645 -0.000089640 -0.000407540 6 1 -0.000084172 -0.000012032 -0.000079159 7 1 0.000034973 -0.000056253 -0.000064740 8 1 -0.000010766 0.000002932 0.000032477 9 1 -0.000024015 -0.000111898 0.000043906 10 1 0.000011552 -0.000064163 -0.000084793 11 1 0.000047260 0.000058656 -0.000073419 12 7 0.000389855 -0.000377538 0.000187605 13 1 0.000029146 -0.000057392 -0.000001483 14 1 0.000052606 -0.000012080 0.000048281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061626 RMS 0.000293989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000076 Magnitude of corrector gradient = 0.0018996547 Magnitude of analytic gradient = 0.0019052638 Magnitude of difference = 0.0000798356 Angle between gradients (degrees)= 2.3986 Pt197 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043505 0.161389 -0.538641 2 7 0 2.908429 -0.267036 0.519963 3 8 0 1.441273 -0.425256 0.573676 4 16 0 -1.489224 0.194987 -0.703317 5 6 0 -1.842475 -1.317910 0.222749 6 1 0 -2.020557 -2.109446 -0.511734 7 1 0 -0.984115 -1.589745 0.840904 8 1 0 -2.732994 -1.193386 0.843187 9 1 0 2.067003 -0.436710 -1.446721 10 1 0 1.856916 1.225904 -0.678417 11 1 0 3.084144 0.542580 1.122281 12 7 0 -1.265711 1.290039 0.606185 13 1 0 -0.286321 1.544234 0.689809 14 1 0 -1.816917 2.128401 0.456367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432580 0.000000 3 O 1.394305 1.476639 0.000000 4 S 3.536725 4.587944 3.256260 0.000000 5 C 4.227160 4.874809 3.420963 1.808658 0.000000 6 H 4.655536 5.362255 3.999860 2.372642 1.094398 7 H 3.759800 4.123647 2.703693 2.413508 1.092149 8 H 5.153621 5.726103 4.252902 2.422028 1.092462 9 H 1.087604 2.145841 2.115105 3.687607 4.341389 10 H 1.089745 2.184185 2.113486 3.501437 4.579146 11 H 1.996722 1.024276 1.984112 4.936530 5.342486 12 N 3.679048 4.455936 3.204850 1.721596 2.698348 13 H 2.974800 3.676407 2.622396 2.282157 3.291144 14 H 4.445451 5.298213 4.141344 2.278231 3.454315 6 7 8 9 10 6 H 0.000000 7 H 1.781552 0.000000 8 H 1.783969 1.793233 0.000000 9 H 4.514465 3.983972 5.371798 0.000000 10 H 5.117336 4.278746 5.406987 1.843559 0.000000 11 H 5.980069 4.601817 6.077053 2.931442 2.283754 12 N 3.657326 2.903023 2.894216 4.278209 3.377146 13 H 4.219082 3.214276 3.674819 3.745267 2.562584 14 H 4.351785 3.829626 3.467434 5.028555 3.949592 11 12 13 14 11 H 0.000000 12 N 4.443680 0.000000 13 H 3.542651 1.015290 0.000000 14 H 5.194099 1.014457 1.654833 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8996139 1.2326837 1.1485160 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 300.2217210148 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 300.2168006418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.043505 0.161389 -0.538641 2 N 2 1.830 1.100 2.908429 -0.267036 0.519963 3 O 3 1.750 1.100 1.441273 -0.425256 0.573676 4 S 4 2.018 1.100 -1.489224 0.194987 -0.703317 5 C 5 1.925 1.100 -1.842475 -1.317910 0.222749 6 H 6 1.443 1.100 -2.020557 -2.109446 -0.511734 7 H 7 1.443 1.100 -0.984115 -1.589745 0.840904 8 H 8 1.443 1.100 -2.732994 -1.193386 0.843187 9 H 9 1.443 1.100 2.067003 -0.436710 -1.446721 10 H 10 1.443 1.100 1.856916 1.225904 -0.678417 11 H 11 1.443 1.100 3.084144 0.542580 1.122281 12 N 12 1.830 1.100 -1.265711 1.290039 0.606185 13 H 13 1.443 1.100 -0.286321 1.544234 0.689809 14 H 14 1.443 1.100 -1.816917 2.128401 0.456367 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.724245672 A.U. after 7 cycles Convg = 0.6749D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065871 -0.000544347 -0.000155150 2 7 0.000377676 0.000285816 -0.000010860 3 8 0.000386960 0.000622581 0.000794102 4 16 -0.001061221 0.000311685 -0.000225760 5 6 -0.000239824 -0.000177439 -0.000378325 6 1 -0.000063044 0.000070402 0.000016418 7 1 -0.000064300 -0.000031650 -0.000129990 8 1 0.000076275 -0.000022130 -0.000025672 9 1 -0.000024789 -0.000131644 0.000007233 10 1 0.000012191 -0.000035249 -0.000090989 11 1 0.000058825 0.000088720 -0.000046845 12 7 0.000387783 -0.000382293 0.000198885 13 1 0.000050606 -0.000057447 -0.000000454 14 1 0.000036991 0.000002995 0.000047408 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061221 RMS 0.000294736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000641 Magnitude of corrector gradient = 0.0019023187 Magnitude of analytic gradient = 0.0019101070 Magnitude of difference = 0.0001727867 Angle between gradients (degrees)= 5.1900 Pt197 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043508 0.161329 -0.538717 2 7 0 2.908437 -0.267023 0.519967 3 8 0 1.441261 -0.425241 0.573736 4 16 0 -1.489209 0.194981 -0.703332 5 6 0 -1.842500 -1.317918 0.222739 6 1 0 -2.019560 -2.109607 -0.511456 7 1 0 -0.984706 -1.589142 0.841504 8 1 0 -2.733386 -1.193823 0.842349 9 1 0 2.066936 -0.436942 -1.446778 10 1 0 1.856974 1.225887 -0.678632 11 1 0 3.084236 0.542735 1.122199 12 7 0 -1.265686 1.290042 0.606207 13 1 0 -0.286254 1.544215 0.689760 14 1 0 -1.816953 2.128419 0.456473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432620 0.000000 3 O 1.394388 1.476662 0.000000 4 S 3.536711 4.587941 3.256260 0.000000 5 C 4.227179 4.874846 3.420987 1.808669 0.000000 6 H 4.654720 5.361353 3.999001 2.372597 1.094150 7 H 3.760218 4.124070 2.704012 2.413324 1.091898 8 H 5.153881 5.726522 4.253298 2.421957 1.092242 9 H 1.087681 2.145946 2.115203 3.687575 4.341323 10 H 1.089796 2.184261 2.113638 3.501474 4.579249 11 H 1.996804 1.024351 1.984227 4.936588 5.342638 12 N 3.679077 4.455916 3.204810 1.721630 2.698373 13 H 2.974780 3.676338 2.622312 2.282156 3.291172 14 H 4.445560 5.298252 4.141362 2.278321 3.454349 6 7 8 9 10 6 H 0.000000 7 H 1.781097 0.000000 8 H 1.783534 1.792807 0.000000 9 H 4.513544 3.984509 5.371783 0.000000 10 H 5.116736 4.279059 5.407382 1.843674 0.000000 11 H 5.979338 4.602172 6.077719 2.931605 2.283826 12 N 3.657199 2.902415 2.894734 4.278269 3.377267 13 H 4.218730 3.213843 3.675403 3.745300 2.562665 14 H 4.351874 3.828987 3.467858 5.028720 3.949780 11 12 13 14 11 H 0.000000 12 N 4.443708 0.000000 13 H 3.542621 1.015319 0.000000 14 H 5.194154 1.014491 1.654919 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8994776 1.2326790 1.1485199 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 300.2198643372 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 300.2149441975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.043508 0.161329 -0.538717 2 N 2 1.830 1.100 2.908437 -0.267023 0.519967 3 O 3 1.750 1.100 1.441261 -0.425241 0.573736 4 S 4 2.018 1.100 -1.489209 0.194981 -0.703332 5 C 5 1.925 1.100 -1.842500 -1.317918 0.222739 6 H 6 1.443 1.100 -2.019560 -2.109607 -0.511456 7 H 7 1.443 1.100 -0.984706 -1.589142 0.841504 8 H 8 1.443 1.100 -2.733386 -1.193823 0.842349 9 H 9 1.443 1.100 2.066936 -0.436942 -1.446778 10 H 10 1.443 1.100 1.856974 1.225887 -0.678632 11 H 11 1.443 1.100 3.084236 0.542735 1.122199 12 N 12 1.830 1.100 -1.265686 1.290042 0.606207 13 H 13 1.443 1.100 -0.286254 1.544215 0.689760 14 H 14 1.443 1.100 -1.816953 2.128419 0.456473 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.724245665 A.U. after 7 cycles Convg = 0.8585D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057209 -0.000578877 -0.000141131 2 7 0.000365676 0.000333752 -0.000004342 3 8 0.000424009 0.000661400 0.000751974 4 16 -0.001060131 0.000318072 -0.000217110 5 6 -0.000232033 -0.000059068 -0.000424911 6 1 -0.000088065 -0.000036705 -0.000108391 7 1 0.000074797 -0.000065474 -0.000039602 8 1 -0.000045280 0.000007925 0.000057718 9 1 -0.000022970 -0.000099785 0.000052629 10 1 0.000012792 -0.000071860 -0.000081845 11 1 0.000040906 0.000041719 -0.000079784 12 7 0.000393322 -0.000372832 0.000188610 13 1 0.000022595 -0.000057131 -0.000000892 14 1 0.000057173 -0.000021135 0.000047077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060131 RMS 0.000297128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000984 Magnitude of corrector gradient = 0.0019198985 Magnitude of analytic gradient = 0.0019256091 Magnitude of difference = 0.0001726057 Angle between gradients (degrees)= 5.1424 Pt197 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043500 0.161339 -0.538687 2 7 0 2.908424 -0.267029 0.519959 3 8 0 1.441260 -0.425239 0.573703 4 16 0 -1.489201 0.194981 -0.703322 5 6 0 -1.842487 -1.317910 0.222750 6 1 0 -2.020043 -2.109541 -0.511659 7 1 0 -0.984343 -1.589449 0.841230 8 1 0 -2.733236 -1.193610 0.842808 9 1 0 2.066975 -0.436830 -1.446744 10 1 0 1.856937 1.225864 -0.678536 11 1 0 3.084161 0.542635 1.122234 12 7 0 -1.265702 1.290041 0.606194 13 1 0 -0.286308 1.544236 0.689815 14 1 0 -1.816925 2.128398 0.456383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432594 0.000000 3 O 1.394338 1.476648 0.000000 4 S 3.536695 4.587916 3.256235 0.000000 5 C 4.227157 4.874817 3.420968 1.808662 0.000000 6 H 4.655105 5.361797 3.999437 2.372625 1.094332 7 H 3.759955 4.123790 2.703795 2.413444 1.092090 8 H 5.153797 5.726352 4.253143 2.422050 1.092409 9 H 1.087623 2.145877 2.115150 3.687581 4.341360 10 H 1.089760 2.184203 2.113535 3.501425 4.579174 11 H 1.996752 1.024292 1.984134 4.936512 5.342523 12 N 3.679067 4.455921 3.204822 1.721610 2.698354 13 H 2.974832 3.676390 2.622366 2.282164 3.291158 14 H 4.445488 5.298210 4.141328 2.278249 3.454313 6 7 8 9 10 6 H 0.000000 7 H 1.781426 0.000000 8 H 1.783860 1.793131 0.000000 9 H 4.513985 3.984206 5.371852 0.000000 10 H 5.117005 4.278849 5.407221 1.843587 0.000000 11 H 5.979677 4.601898 6.077395 2.931495 2.283780 12 N 3.657291 2.902734 2.894506 4.278244 3.377207 13 H 4.218941 3.214057 3.675142 3.745324 2.562664 14 H 4.351837 3.829319 3.467664 5.028615 3.949667 11 12 13 14 11 H 0.000000 12 N 4.443672 0.000000 13 H 3.542633 1.015294 0.000000 14 H 5.194097 1.014462 1.654849 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8995542 1.2326901 1.1485274 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 300.2212861139 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 300.2163658030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.043500 0.161339 -0.538687 2 N 2 1.830 1.100 2.908424 -0.267029 0.519959 3 O 3 1.750 1.100 1.441260 -0.425239 0.573703 4 S 4 2.018 1.100 -1.489201 0.194981 -0.703322 5 C 5 1.925 1.100 -1.842487 -1.317910 0.222750 6 H 6 1.443 1.100 -2.020043 -2.109541 -0.511659 7 H 7 1.443 1.100 -0.984343 -1.589449 0.841230 8 H 8 1.443 1.100 -2.733236 -1.193610 0.842808 9 H 9 1.443 1.100 2.066975 -0.436830 -1.446744 10 H 10 1.443 1.100 1.856937 1.225864 -0.678536 11 H 11 1.443 1.100 3.084161 0.542635 1.122234 12 N 12 1.830 1.100 -1.265702 1.290041 0.606194 13 H 13 1.443 1.100 -0.286308 1.544236 0.689815 14 H 14 1.443 1.100 -1.816925 2.128398 0.456383 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.724245665 A.U. after 7 cycles Convg = 0.6279D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063023 -0.000551856 -0.000141718 2 7 0.000371237 0.000294546 -0.000011708 3 8 0.000400553 0.000634752 0.000774814 4 16 -0.001061193 0.000314003 -0.000219915 5 6 -0.000232707 -0.000148555 -0.000387295 6 1 -0.000071097 0.000041801 -0.000016968 7 1 -0.000032009 -0.000039795 -0.000108321 8 1 0.000046779 -0.000012307 -0.000005900 9 1 -0.000024546 -0.000125133 0.000020128 10 1 0.000011651 -0.000046051 -0.000088322 11 1 0.000055333 0.000079798 -0.000055492 12 7 0.000385622 -0.000383722 0.000194473 13 1 0.000046886 -0.000057487 -0.000001268 14 1 0.000040468 0.000000006 0.000047491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061193 RMS 0.000293684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000433 Magnitude of corrector gradient = 0.0019011486 Magnitude of analytic gradient = 0.0019032901 Magnitude of difference = 0.0000929982 Angle between gradients (degrees)= 2.8007 Pt197 Step number 7 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13354 NET REACTION COORDINATE UP TO THIS POINT = 10.04009 # OF POINTS ALONG THE PATH = 197 # OF STEPS = 7 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044195 0.154823 -0.540329 2 7 0 2.912066 -0.263969 0.519844 3 8 0 1.444803 -0.419656 0.580343 4 16 0 -1.493785 0.196355 -0.704279 5 6 0 -1.845220 -1.319264 0.218131 6 1 0 -2.029046 -2.107678 -0.517952 7 1 0 -0.984366 -1.595216 0.830575 8 1 0 -2.731834 -1.195097 0.843826 9 1 0 2.063646 -0.452850 -1.442375 10 1 0 1.858594 1.218254 -0.690420 11 1 0 3.091061 0.551684 1.113336 12 7 0 -1.261829 1.286309 0.608143 13 1 0 -0.281115 1.536385 0.689515 14 1 0 -1.810642 2.127154 0.463115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432673 0.000000 3 O 1.394705 1.476739 0.000000 4 S 3.542021 4.595857 3.265735 0.000000 5 C 4.227972 4.882258 3.429978 1.808714 0.000000 6 H 4.659475 5.375023 4.015383 2.372717 1.094169 7 H 3.756886 4.129280 2.710244 2.413506 1.091928 8 H 5.152536 5.729360 4.256176 2.421886 1.092243 9 H 1.087810 2.146112 2.115527 3.690740 4.334419 10 H 1.089890 2.184382 2.113955 3.504699 4.580688 11 H 1.997006 1.024481 1.984376 4.944775 5.354317 12 N 3.678185 4.453375 3.199523 1.721702 2.698419 13 H 2.971245 3.669668 2.610902 2.282305 3.289888 14 H 4.444857 5.293831 4.134961 2.278419 3.455287 6 7 8 9 10 6 H 0.000000 7 H 1.781151 0.000000 8 H 1.783579 1.792740 0.000000 9 H 4.510337 3.970097 5.364165 0.000000 10 H 5.119112 4.279189 5.408345 1.843928 0.000000 11 H 5.995732 4.615002 6.085227 2.931949 2.284037 12 N 3.657302 2.903386 2.893758 4.276456 3.380523 13 H 4.218108 3.212692 3.672987 3.741645 2.565888 14 H 4.352470 3.830639 3.468557 5.029653 3.952218 11 12 13 14 11 H 0.000000 12 N 4.443258 0.000000 13 H 3.538479 1.015362 0.000000 14 H 5.189564 1.014519 1.655209 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9037821 1.2293308 1.1464193 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 300.0901026562 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 300.0851841954 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.044195 0.154823 -0.540329 2 N 2 1.830 1.100 2.912066 -0.263969 0.519844 3 O 3 1.750 1.100 1.444803 -0.419656 0.580343 4 S 4 2.018 1.100 -1.493785 0.196355 -0.704279 5 C 5 1.925 1.100 -1.845220 -1.319264 0.218131 6 H 6 1.443 1.100 -2.029046 -2.107678 -0.517952 7 H 7 1.443 1.100 -0.984366 -1.595216 0.830575 8 H 8 1.443 1.100 -2.731834 -1.195097 0.843826 9 H 9 1.443 1.100 2.063646 -0.452850 -1.442375 10 H 10 1.443 1.100 1.858594 1.218254 -0.690420 11 H 11 1.443 1.100 3.091061 0.551684 1.113336 12 N 12 1.830 1.100 -1.261829 1.286309 0.608143 13 H 13 1.443 1.100 -0.281115 1.536385 0.689515 14 H 14 1.443 1.100 -1.810642 2.127154 0.463115 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.724313373 A.U. after 10 cycles Convg = 0.8244D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032118 -0.000608072 -0.000095268 2 7 0.000294133 0.000407623 0.000000723 3 8 0.000453292 0.000740255 0.000610421 4 16 -0.000946852 0.000326758 -0.000161946 5 6 -0.000235623 -0.000061757 -0.000417945 6 1 -0.000083830 -0.000023162 -0.000098931 7 1 0.000067661 -0.000057895 -0.000044134 8 1 -0.000046334 0.000004541 0.000052826 9 1 -0.000023718 -0.000048576 0.000141011 10 1 0.000014170 -0.000149403 -0.000067999 11 1 0.000013529 -0.000035631 -0.000144307 12 7 0.000377031 -0.000379173 0.000182931 13 1 0.000005362 -0.000069164 -0.000000407 14 1 0.000079061 -0.000046344 0.000043026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946852 RMS 0.000287062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt198 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044163 0.154830 -0.540229 2 7 0 2.911959 -0.263962 0.519823 3 8 0 1.444750 -0.419570 0.580155 4 16 0 -1.493679 0.196346 -0.704228 5 6 0 -1.845239 -1.319252 0.218105 6 1 0 -2.030458 -2.107380 -0.518352 7 1 0 -0.983675 -1.596080 0.829677 8 1 0 -2.731336 -1.194521 0.844869 9 1 0 2.063775 -0.452640 -1.442130 10 1 0 1.858467 1.218083 -0.690245 11 1 0 3.090804 0.551445 1.113317 12 7 0 -1.261836 1.286209 0.608147 13 1 0 -0.281134 1.535954 0.689910 14 1 0 -1.810178 2.127192 0.462797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432538 0.000000 3 O 1.394451 1.476670 0.000000 4 S 3.541884 4.595631 3.265479 0.000000 5 C 4.227936 4.882172 3.429947 1.808682 0.000000 6 H 4.660538 5.376196 4.016527 2.372728 1.094449 7 H 3.756346 4.128742 2.709923 2.413661 1.092222 8 H 5.152149 5.728733 4.255622 2.421984 1.092501 9 H 1.087580 2.145757 2.115165 3.690685 4.334488 10 H 1.089723 2.184163 2.113525 3.504429 4.580460 11 H 1.996741 1.024260 1.984093 4.944395 5.354011 12 N 3.678100 4.453246 3.199387 1.721592 2.698318 13 H 2.971153 3.669396 2.610516 2.282199 3.289563 14 H 4.444347 5.293340 4.134528 2.278219 3.455297 6 7 8 9 10 6 H 0.000000 7 H 1.781675 0.000000 8 H 1.784072 1.793266 0.000000 9 H 4.511571 3.969321 5.364125 0.000000 10 H 5.119765 4.278720 5.407729 1.843584 0.000000 11 H 5.996583 4.614509 6.084223 2.931430 2.283833 12 N 3.657352 2.904142 2.893007 4.276321 3.380348 13 H 4.218283 3.212901 3.671920 3.741483 2.565884 14 H 4.352330 3.831509 3.468182 5.029094 3.951574 11 12 13 14 11 H 0.000000 12 N 4.443034 0.000000 13 H 3.538148 1.015300 0.000000 14 H 5.189005 1.014425 1.655028 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9044031 1.2294242 1.1465023 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 300.1058004000 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 300.1008817010 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.044163 0.154830 -0.540229 2 N 2 1.830 1.100 2.911959 -0.263962 0.519823 3 O 3 1.750 1.100 1.444750 -0.419570 0.580155 4 S 4 2.018 1.100 -1.493679 0.196346 -0.704228 5 C 5 1.925 1.100 -1.845239 -1.319252 0.218105 6 H 6 1.443 1.100 -2.030458 -2.107380 -0.518352 7 H 7 1.443 1.100 -0.983675 -1.596080 0.829677 8 H 8 1.443 1.100 -2.731336 -1.194521 0.844869 9 H 9 1.443 1.100 2.063775 -0.452640 -1.442130 10 H 10 1.443 1.100 1.858467 1.218083 -0.690245 11 H 11 1.443 1.100 3.090804 0.551445 1.113317 12 N 12 1.830 1.100 -1.261836 1.286209 0.608147 13 H 13 1.443 1.100 -0.281134 1.535954 0.689910 14 H 14 1.443 1.100 -1.810178 2.127192 0.462797 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.724313472 A.U. after 8 cycles Convg = 0.5729D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054684 -0.000533574 -0.000155843 2 7 0.000340475 0.000266513 -0.000016544 3 8 0.000345868 0.000639371 0.000751168 4 16 -0.000960698 0.000302730 -0.000200759 5 6 -0.000240780 -0.000202639 -0.000365289 6 1 -0.000053444 0.000093953 0.000044157 7 1 -0.000100361 -0.000021378 -0.000143335 8 1 0.000096922 -0.000027137 -0.000045145 9 1 -0.000027349 -0.000137272 0.000001687 10 1 0.000009918 -0.000029930 -0.000093097 11 1 0.000059231 0.000101434 -0.000042457 12 7 0.000386986 -0.000409572 0.000218970 13 1 0.000063963 -0.000062760 0.000006917 14 1 0.000024585 0.000020262 0.000039571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960698 RMS 0.000282720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002071 Magnitude of corrector gradient = 0.0018177426 Magnitude of analytic gradient = 0.0018322358 Magnitude of difference = 0.0002563224 Angle between gradients (degrees)= 8.0411 Pt198 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044132 0.154798 -0.540333 2 7 0 2.911885 -0.263951 0.519825 3 8 0 1.444653 -0.419490 0.580151 4 16 0 -1.493584 0.196337 -0.704211 5 6 0 -1.845275 -1.319261 0.218085 6 1 0 -2.029970 -2.107432 -0.518086 7 1 0 -0.984188 -1.595781 0.829994 8 1 0 -2.731502 -1.194696 0.844313 9 1 0 2.063658 -0.452880 -1.442197 10 1 0 1.858518 1.218098 -0.690514 11 1 0 3.090830 0.551643 1.113191 12 7 0 -1.261805 1.286163 0.608225 13 1 0 -0.281026 1.535698 0.690122 14 1 0 -1.810027 2.127271 0.462834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432578 0.000000 3 O 1.394513 1.476686 0.000000 4 S 3.541754 4.595464 3.265282 0.000000 5 C 4.227947 4.882142 3.429914 1.808688 0.000000 6 H 4.660096 5.375651 4.016003 2.372700 1.094199 7 H 3.756733 4.129087 2.710230 2.413494 1.091956 8 H 5.152190 5.728822 4.255702 2.421846 1.092280 9 H 1.087664 2.145860 2.115225 3.690539 4.334387 10 H 1.089777 2.184255 2.113662 3.504394 4.580593 11 H 1.996798 1.024353 1.984220 4.944294 5.354123 12 N 3.678096 4.453129 3.199211 1.721607 2.698311 13 H 2.971072 3.669118 2.610139 2.282181 3.289451 14 H 4.444270 5.293170 4.134332 2.278297 3.455392 6 7 8 9 10 6 H 0.000000 7 H 1.781226 0.000000 8 H 1.783638 1.792814 0.000000 9 H 4.511022 3.969690 5.363952 0.000000 10 H 5.119495 4.279116 5.407916 1.843713 0.000000 11 H 5.996194 4.614911 6.084533 2.931580 2.283879 12 N 3.657204 2.903765 2.893165 4.276353 3.380499 13 H 4.217934 3.212501 3.672010 3.741493 2.566063 14 H 4.352389 3.831179 3.468444 5.029091 3.951586 11 12 13 14 11 H 0.000000 12 N 4.442965 0.000000 13 H 3.537904 1.015333 0.000000 14 H 5.188831 1.014470 1.655132 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9043727 1.2294840 1.1465701 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 300.1085581183 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 300.1036395893 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.044132 0.154798 -0.540333 2 N 2 1.830 1.100 2.911885 -0.263951 0.519825 3 O 3 1.750 1.100 1.444653 -0.419490 0.580151 4 S 4 2.018 1.100 -1.493584 0.196337 -0.704211 5 C 5 1.925 1.100 -1.845275 -1.319261 0.218085 6 H 6 1.443 1.100 -2.029970 -2.107432 -0.518086 7 H 7 1.443 1.100 -0.984188 -1.595781 0.829994 8 H 8 1.443 1.100 -2.731502 -1.194696 0.844313 9 H 9 1.443 1.100 2.063658 -0.452880 -1.442197 10 H 10 1.443 1.100 1.858518 1.218098 -0.690514 11 H 11 1.443 1.100 3.090830 0.551643 1.113191 12 N 12 1.830 1.100 -1.261805 1.286163 0.608225 13 H 13 1.443 1.100 -0.281026 1.535698 0.690122 14 H 14 1.443 1.100 -1.810027 2.127271 0.462834 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.724313528 A.U. after 8 cycles Convg = 0.4320D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045438 -0.000571705 -0.000161831 2 7 0.000335082 0.000331852 -0.000004205 3 8 0.000374906 0.000674690 0.000724504 4 16 -0.000961462 0.000303471 -0.000202810 5 6 -0.000245419 -0.000079317 -0.000412610 6 1 -0.000077836 -0.000013099 -0.000081382 7 1 0.000048737 -0.000058152 -0.000049998 8 1 -0.000025865 -0.000000427 0.000038842 9 1 -0.000023772 -0.000099389 0.000047837 10 1 0.000013076 -0.000068563 -0.000083266 11 1 0.000039298 0.000040502 -0.000077558 12 7 0.000393115 -0.000385690 0.000214703 13 1 0.000034248 -0.000061257 0.000006494 14 1 0.000050454 -0.000012916 0.000041280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961462 RMS 0.000284872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000738 Magnitude of corrector gradient = 0.0018456746 Magnitude of analytic gradient = 0.0018461842 Magnitude of difference = 0.0001176265 Angle between gradients (degrees)= 3.6516 Pt198 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13373 NET REACTION COORDINATE UP TO THIS POINT = 10.17381 # OF POINTS ALONG THE PATH = 198 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044702 0.148290 -0.541929 2 7 0 2.915244 -0.260868 0.519686 3 8 0 1.447958 -0.413637 0.586544 4 16 0 -1.497884 0.197662 -0.705065 5 6 0 -1.848013 -1.320575 0.213515 6 1 0 -2.041785 -2.104979 -0.524914 7 1 0 -0.982866 -1.603250 0.817632 8 1 0 -2.728985 -1.194964 0.847519 9 1 0 2.060370 -0.468683 -1.437572 10 1 0 1.860036 1.210296 -0.702330 11 1 0 3.097272 0.560417 1.104236 12 7 0 -1.257965 1.282308 0.610210 13 1 0 -0.275886 1.527211 0.690630 14 1 0 -1.803041 2.126105 0.468887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432578 0.000000 3 O 1.394746 1.476731 0.000000 4 S 3.546684 4.602821 3.274130 0.000000 5 C 4.228650 4.889307 3.438766 1.808707 0.000000 6 H 4.666571 5.391109 4.034139 2.372854 1.094585 7 H 3.752661 4.133523 2.716152 2.413945 1.092402 8 H 5.150047 5.730386 4.257397 2.421886 1.092635 9 H 1.087693 2.145892 2.115449 3.693474 4.327501 10 H 1.089811 2.184287 2.113803 3.507287 4.581889 11 H 1.996901 1.024374 1.984193 4.951830 5.365384 12 N 3.677095 4.450310 3.193557 1.721617 2.698244 13 H 2.967449 3.661933 2.597953 2.282312 3.287720 14 H 4.442818 5.287952 4.127121 2.278197 3.456420 6 7 8 9 10 6 H 0.000000 7 H 1.781985 0.000000 8 H 1.784361 1.793466 0.000000 9 H 4.509776 3.954045 5.356029 0.000000 10 H 5.123156 4.278833 5.407996 1.843824 0.000000 11 H 6.014014 4.627214 6.090363 2.931723 2.284026 12 N 3.657402 2.906053 2.890863 4.274427 3.383767 13 H 4.217671 3.211812 3.667771 3.737770 2.569617 14 H 4.352783 3.834371 3.468463 5.029260 3.953301 11 12 13 14 11 H 0.000000 12 N 4.442215 0.000000 13 H 3.533263 1.015345 0.000000 14 H 5.183446 1.014433 1.655309 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9091129 1.2263594 1.1446685 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9933851159 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9884678343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.044702 0.148290 -0.541929 2 N 2 1.830 1.100 2.915244 -0.260868 0.519686 3 O 3 1.750 1.100 1.447958 -0.413637 0.586544 4 S 4 2.018 1.100 -1.497884 0.197662 -0.705065 5 C 5 1.925 1.100 -1.848013 -1.320575 0.213515 6 H 6 1.443 1.100 -2.041785 -2.104979 -0.524914 7 H 7 1.443 1.100 -0.982866 -1.603250 0.817632 8 H 8 1.443 1.100 -2.728985 -1.194964 0.847519 9 H 9 1.443 1.100 2.060370 -0.468683 -1.437572 10 H 10 1.443 1.100 1.860036 1.210296 -0.702330 11 H 11 1.443 1.100 3.097272 0.560417 1.104236 12 N 12 1.830 1.100 -1.257965 1.282308 0.610210 13 H 13 1.443 1.100 -0.275886 1.527211 0.690630 14 H 14 1.443 1.100 -1.803041 2.126105 0.468887 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00670 SCF Done: E(RwB97XD) = -663.724379217 A.U. after 10 cycles Convg = 0.9429D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035317 -0.000552405 -0.000120180 2 7 0.000276073 0.000335224 -0.000010764 3 8 0.000372134 0.000697459 0.000633571 4 16 -0.000874770 0.000300904 -0.000169027 5 6 -0.000248488 -0.000266808 -0.000326396 6 1 -0.000033178 0.000151854 0.000116286 7 1 -0.000189942 0.000009018 -0.000192657 8 1 0.000167058 -0.000048746 -0.000105210 9 1 -0.000027526 -0.000089721 0.000079998 10 1 0.000013983 -0.000103248 -0.000079182 11 1 0.000037764 0.000032528 -0.000098827 12 7 0.000389190 -0.000409277 0.000230819 13 1 0.000046590 -0.000067861 0.000001428 14 1 0.000035796 0.000011079 0.000040142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874770 RMS 0.000277688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt199 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044669 0.148151 -0.542049 2 7 0 2.915182 -0.260834 0.519650 3 8 0 1.447886 -0.413518 0.586550 4 16 0 -1.497776 0.197674 -0.705057 5 6 0 -1.848125 -1.320608 0.213409 6 1 0 -2.039588 -2.105316 -0.524387 7 1 0 -0.984372 -1.601926 0.818953 8 1 0 -2.729941 -1.195955 0.845436 9 1 0 2.060244 -0.469098 -1.437534 10 1 0 1.860086 1.210122 -0.702725 11 1 0 3.097362 0.560643 1.103958 12 7 0 -1.257873 1.282211 0.610380 13 1 0 -0.275691 1.526922 0.690717 14 1 0 -1.802911 2.126135 0.469202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432573 0.000000 3 O 1.394761 1.476735 0.000000 4 S 3.546540 4.602645 3.273947 0.000000 5 C 4.228689 4.889376 3.438856 1.808730 0.000000 6 H 4.664717 5.389051 4.032224 2.372754 1.093969 7 H 3.753689 4.134565 2.717021 2.413452 1.091738 8 H 5.150596 5.731317 4.258341 2.421665 1.092061 9 H 1.087719 2.145894 2.115417 3.693320 4.327358 10 H 1.089803 2.184293 2.113846 3.507178 4.582000 11 H 1.996910 1.024417 1.984307 4.951725 5.365633 12 N 3.677087 4.450124 3.193305 1.721670 2.698267 13 H 2.967287 3.661557 2.597475 2.282231 3.287674 14 H 4.442851 5.287775 4.126898 2.278367 3.456517 6 7 8 9 10 6 H 0.000000 7 H 1.780855 0.000000 8 H 1.783239 1.792352 0.000000 9 H 4.507734 3.955340 5.355945 0.000000 10 H 5.121659 4.279492 5.408729 1.843852 0.000000 11 H 6.012246 4.628011 6.091792 2.931751 2.284026 12 N 3.657063 2.904574 2.891978 4.274451 3.383948 13 H 4.216748 3.210664 3.668970 3.737665 2.569744 14 H 4.352978 3.832854 3.469470 5.029398 3.953484 11 12 13 14 11 H 0.000000 12 N 4.442110 0.000000 13 H 3.532980 1.015391 0.000000 14 H 5.183276 1.014498 1.655454 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9091913 1.2264145 1.1447398 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 300.0010246649 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9961080989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.044669 0.148151 -0.542049 2 N 2 1.830 1.100 2.915182 -0.260834 0.519650 3 O 3 1.750 1.100 1.447886 -0.413518 0.586550 4 S 4 2.018 1.100 -1.497776 0.197674 -0.705057 5 C 5 1.925 1.100 -1.848125 -1.320608 0.213409 6 H 6 1.443 1.100 -2.039588 -2.105316 -0.524387 7 H 7 1.443 1.100 -0.984372 -1.601926 0.818953 8 H 8 1.443 1.100 -2.729941 -1.195955 0.845436 9 H 9 1.443 1.100 2.060244 -0.469098 -1.437534 10 H 10 1.443 1.100 1.860086 1.210122 -0.702725 11 H 11 1.443 1.100 3.097362 0.560643 1.103958 12 N 12 1.830 1.100 -1.257873 1.282211 0.610380 13 H 13 1.443 1.100 -0.275691 1.526922 0.690717 14 H 14 1.443 1.100 -1.802911 2.126135 0.469202 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00670 SCF Done: E(RwB97XD) = -663.724379368 A.U. after 8 cycles Convg = 0.7888D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029254 -0.000588793 -0.000135909 2 7 0.000288447 0.000360266 -0.000000196 3 8 0.000382778 0.000718576 0.000637177 4 16 -0.000877107 0.000303542 -0.000165114 5 6 -0.000240633 0.000032211 -0.000462382 6 1 -0.000096259 -0.000110784 -0.000194844 7 1 0.000180913 -0.000088036 0.000039250 8 1 -0.000146836 0.000028958 0.000118346 9 1 -0.000024466 -0.000073121 0.000089682 10 1 0.000011330 -0.000099412 -0.000076473 11 1 0.000020722 0.000003099 -0.000109636 12 7 0.000398042 -0.000386922 0.000214067 13 1 0.000002211 -0.000062295 0.000007510 14 1 0.000071602 -0.000037288 0.000038523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877107 RMS 0.000282652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005231 Magnitude of corrector gradient = 0.0017825797 Magnitude of analytic gradient = 0.0018317937 Magnitude of difference = 0.0004328565 Angle between gradients (degrees)= 13.6681 Pt199 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044627 0.148132 -0.542031 2 7 0 2.915091 -0.260835 0.519633 3 8 0 1.447827 -0.413462 0.586432 4 16 0 -1.497679 0.197669 -0.705016 5 6 0 -1.848134 -1.320586 0.213414 6 1 0 -2.040548 -2.105173 -0.524899 7 1 0 -0.983634 -1.602576 0.818432 8 1 0 -2.729748 -1.195526 0.846340 9 1 0 2.060287 -0.468991 -1.437439 10 1 0 1.860000 1.210016 -0.702678 11 1 0 3.097134 0.560504 1.103937 12 7 0 -1.257889 1.282165 0.610402 13 1 0 -0.275790 1.526866 0.690983 14 1 0 -1.802766 2.126071 0.468987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432512 0.000000 3 O 1.394628 1.476693 0.000000 4 S 3.546400 4.602448 3.273732 0.000000 5 C 4.228642 4.889289 3.438804 1.808709 0.000000 6 H 4.665440 5.389896 4.033075 2.372811 1.094398 7 H 3.753159 4.133957 2.716581 2.413715 1.092212 8 H 5.150500 5.731020 4.258087 2.421919 1.092465 9 H 1.087585 2.145728 2.115241 3.693237 4.327387 10 H 1.089721 2.184184 2.113616 3.506973 4.581859 11 H 1.996756 1.024280 1.984096 4.951390 5.365370 12 N 3.677057 4.450040 3.193216 1.721614 2.698203 13 H 2.967417 3.661551 2.597433 2.282233 3.287601 14 H 4.442615 5.287538 4.126666 2.278178 3.456417 6 7 8 9 10 6 H 0.000000 7 H 1.781632 0.000000 8 H 1.784027 1.793149 0.000000 9 H 4.508510 3.954671 5.356112 0.000000 10 H 5.122144 4.279101 5.408501 1.843652 0.000000 11 H 6.012879 4.627428 6.091186 2.931468 2.283905 12 N 3.657256 2.905207 2.891537 4.274400 3.383876 13 H 4.217161 3.211027 3.668442 3.737764 2.569880 14 H 4.352905 3.833523 3.469107 5.029113 3.953203 11 12 13 14 11 H 0.000000 12 N 4.441914 0.000000 13 H 3.532846 1.015329 0.000000 14 H 5.182970 1.014429 1.655290 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9094400 1.2264871 1.1448086 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 300.0075906225 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 300.0026736103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.044627 0.148132 -0.542031 2 N 2 1.830 1.100 2.915091 -0.260835 0.519633 3 O 3 1.750 1.100 1.447827 -0.413462 0.586432 4 S 4 2.018 1.100 -1.497679 0.197669 -0.705016 5 C 5 1.925 1.100 -1.848134 -1.320586 0.213414 6 H 6 1.443 1.100 -2.040548 -2.105173 -0.524899 7 H 7 1.443 1.100 -0.983634 -1.602576 0.818432 8 H 8 1.443 1.100 -2.729748 -1.195526 0.846340 9 H 9 1.443 1.100 2.060287 -0.468991 -1.437439 10 H 10 1.443 1.100 1.860000 1.210016 -0.702678 11 H 11 1.443 1.100 3.097134 0.560504 1.103937 12 N 12 1.830 1.100 -1.257889 1.282165 0.610402 13 H 13 1.443 1.100 -0.275790 1.526866 0.690983 14 H 14 1.443 1.100 -1.802766 2.126071 0.468987 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00670 SCF Done: E(RwB97XD) = -663.724379481 A.U. after 8 cycles Convg = 0.5048D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041966 -0.000535600 -0.000153877 2 7 0.000305852 0.000275992 -0.000019554 3 8 0.000321990 0.000660266 0.000705771 4 16 -0.000882572 0.000291562 -0.000174014 5 6 -0.000232686 -0.000183987 -0.000366434 6 1 -0.000054494 0.000071830 0.000022164 7 1 -0.000086520 -0.000022685 -0.000124161 8 1 0.000074983 -0.000018937 -0.000039734 9 1 -0.000025869 -0.000129514 0.000012688 10 1 0.000010090 -0.000040143 -0.000089551 11 1 0.000054601 0.000089561 -0.000050050 12 7 0.000377293 -0.000410962 0.000228125 13 1 0.000062666 -0.000062514 0.000007077 14 1 0.000032698 0.000015132 0.000041551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882572 RMS 0.000271296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002368 Magnitude of corrector gradient = 0.0017525916 Magnitude of analytic gradient = 0.0017582002 Magnitude of difference = 0.0002113969 Angle between gradients (degrees)= 6.9017 Pt199 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13357 NET REACTION COORDINATE UP TO THIS POINT = 10.30739 # OF POINTS ALONG THE PATH = 199 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045076 0.141341 -0.544012 2 7 0 2.918245 -0.257669 0.519422 3 8 0 1.450869 -0.407260 0.592904 4 16 0 -1.501673 0.199007 -0.705817 5 6 0 -1.851114 -1.321924 0.208696 6 1 0 -2.046845 -2.103728 -0.530704 7 1 0 -0.985678 -1.606726 0.809750 8 1 0 -2.729922 -1.198003 0.844648 9 1 0 2.056560 -0.485857 -1.432916 10 1 0 1.861702 1.201990 -0.715581 11 1 0 3.103781 0.569978 1.094325 12 7 0 -1.253902 1.278130 0.612781 13 1 0 -0.270312 1.517919 0.691780 14 1 0 -1.795646 2.124937 0.475728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432664 0.000000 3 O 1.395215 1.476811 0.000000 4 S 3.550906 4.609278 3.282032 0.000000 5 C 4.229423 4.896527 3.447799 1.808777 0.000000 6 H 4.667369 5.400261 4.046541 2.372860 1.093727 7 H 3.751518 4.140636 2.724427 2.413269 1.091493 8 H 5.150033 5.735137 4.262354 2.421606 1.091831 9 H 1.087961 2.146205 2.115889 3.695772 4.320164 10 H 1.089972 2.184519 2.114380 3.509752 4.583605 11 H 1.997182 1.024664 1.984575 4.958663 5.377231 12 N 3.676101 4.446820 3.186961 1.721801 2.698190 13 H 2.963642 3.653672 2.584290 2.282336 3.285881 14 H 4.441360 5.281997 4.118933 2.278525 3.457634 6 7 8 9 10 6 H 0.000000 7 H 1.780422 0.000000 8 H 1.782842 1.791832 0.000000 9 H 4.502158 3.942222 5.348352 0.000000 10 H 5.122372 4.280549 5.410850 1.844280 0.000000 11 H 6.026472 4.641411 6.100835 2.932304 2.284286 12 N 3.656950 2.903986 2.891995 4.272667 3.387820 13 H 4.215076 3.207659 3.667327 3.734138 2.574093 14 H 4.354034 3.833136 3.471441 5.029778 3.955659 11 12 13 14 11 H 0.000000 12 N 4.441032 0.000000 13 H 3.527766 1.015475 0.000000 14 H 5.177349 1.014570 1.655837 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9138251 1.2235223 1.1430954 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.8948940811 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.8899794952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045076 0.141341 -0.544012 2 N 2 1.830 1.100 2.918245 -0.257669 0.519422 3 O 3 1.750 1.100 1.450869 -0.407260 0.592904 4 S 4 2.018 1.100 -1.501673 0.199007 -0.705817 5 C 5 1.925 1.100 -1.851114 -1.321924 0.208696 6 H 6 1.443 1.100 -2.046845 -2.103728 -0.530704 7 H 7 1.443 1.100 -0.985678 -1.606726 0.809750 8 H 8 1.443 1.100 -2.729922 -1.198003 0.844648 9 H 9 1.443 1.100 2.056560 -0.485857 -1.432916 10 H 10 1.443 1.100 1.861702 1.201990 -0.715581 11 H 11 1.443 1.100 3.103781 0.569978 1.094325 12 N 12 1.830 1.100 -1.253902 1.278130 0.612781 13 H 13 1.443 1.100 -0.270312 1.517919 0.691780 14 H 14 1.443 1.100 -1.795646 2.124937 0.475728 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724442655 A.U. after 11 cycles Convg = 0.4277D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008291 -0.000660579 -0.000066953 2 7 0.000218427 0.000516295 0.000024810 3 8 0.000453588 0.000837397 0.000434199 4 16 -0.000788925 0.000315629 -0.000106948 5 6 -0.000240666 0.000152462 -0.000512560 6 1 -0.000122352 -0.000207756 -0.000317430 7 1 0.000335596 -0.000124800 0.000131331 8 1 -0.000273420 0.000061433 0.000204055 9 1 -0.000020495 0.000030491 0.000240918 10 1 0.000015716 -0.000232958 -0.000044615 11 1 -0.000030393 -0.000154786 -0.000219502 12 7 0.000384418 -0.000366625 0.000190778 13 1 -0.000036718 -0.000073242 0.000003315 14 1 0.000113515 -0.000092962 0.000038602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837397 RMS 0.000304352 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt200 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045051 0.141418 -0.543690 2 7 0 2.918124 -0.257695 0.519406 3 8 0 1.450857 -0.407270 0.592487 4 16 0 -1.501603 0.198998 -0.705740 5 6 0 -1.851053 -1.321902 0.208692 6 1 0 -2.050963 -2.102943 -0.532039 7 1 0 -0.983177 -1.609348 0.807134 8 1 0 -2.728402 -1.196336 0.848056 9 1 0 2.056938 -0.485154 -1.432381 10 1 0 1.861383 1.201685 -0.714927 11 1 0 3.103212 0.569275 1.094473 12 7 0 -1.253917 1.278037 0.612671 13 1 0 -0.270436 1.517528 0.692160 14 1 0 -1.795089 2.124891 0.475164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432383 0.000000 3 O 1.394641 1.476681 0.000000 4 S 3.550821 4.609072 3.281764 0.000000 5 C 4.229304 4.896339 3.447675 1.808711 0.000000 6 H 4.670613 5.403916 4.050013 2.372952 1.094839 7 H 3.749676 4.138829 2.723157 2.414057 1.092689 8 H 5.149019 5.733439 4.260768 2.422039 1.092837 9 H 1.087432 2.145426 2.115063 3.695847 4.320378 10 H 1.089597 2.184049 2.113434 3.509294 4.582985 11 H 1.996583 1.024129 1.983913 4.958044 5.376422 12 N 3.675904 4.446696 3.186922 1.721593 2.698046 13 H 2.963526 3.653516 2.584111 2.282196 3.285492 14 H 4.440597 5.281388 4.118467 2.278099 3.457531 6 7 8 9 10 6 H 0.000000 7 H 1.782467 0.000000 8 H 1.784803 1.793897 0.000000 9 H 4.505852 3.939738 5.348425 0.000000 10 H 5.124497 4.279030 5.409210 1.843477 0.000000 11 H 6.029247 4.639778 6.098019 2.931127 2.283859 12 N 3.657413 2.906564 2.889989 4.272335 3.387247 13 H 4.216249 3.209139 3.664828 3.733776 2.573773 14 H 4.353678 3.835877 3.469968 5.028835 3.954544 11 12 13 14 11 H 0.000000 12 N 4.440615 0.000000 13 H 3.527399 1.015338 0.000000 14 H 5.176567 1.014365 1.655459 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9149054 1.2236374 1.1431690 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9172744768 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9123587974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045051 0.141418 -0.543690 2 N 2 1.830 1.100 2.918124 -0.257695 0.519406 3 O 3 1.750 1.100 1.450857 -0.407270 0.592487 4 S 4 2.018 1.100 -1.501603 0.198998 -0.705740 5 C 5 1.925 1.100 -1.851053 -1.321902 0.208692 6 H 6 1.443 1.100 -2.050963 -2.102943 -0.532039 7 H 7 1.443 1.100 -0.983177 -1.609348 0.807134 8 H 8 1.443 1.100 -2.728402 -1.196336 0.848056 9 H 9 1.443 1.100 2.056938 -0.485154 -1.432381 10 H 10 1.443 1.100 1.861383 1.201685 -0.714927 11 H 11 1.443 1.100 3.103212 0.569275 1.094473 12 N 12 1.830 1.100 -1.253917 1.278037 0.612671 13 H 13 1.443 1.100 -0.270436 1.517528 0.692160 14 H 14 1.443 1.100 -1.795089 2.124891 0.475164 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724442911 A.U. after 9 cycles Convg = 0.6882D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050305 -0.000494819 -0.000192355 2 7 0.000296427 0.000172214 -0.000036256 3 8 0.000223836 0.000620459 0.000755466 4 16 -0.000813051 0.000280337 -0.000160824 5 6 -0.000238983 -0.000399588 -0.000300052 6 1 -0.000000515 0.000257499 0.000248155 7 1 -0.000344301 0.000046109 -0.000273164 8 1 0.000281261 -0.000068709 -0.000185081 9 1 -0.000028815 -0.000182064 -0.000073256 10 1 0.000005710 0.000035095 -0.000102611 11 1 0.000080676 0.000184611 0.000017299 12 7 0.000395434 -0.000444616 0.000254893 13 1 0.000090331 -0.000062071 0.000014649 14 1 0.000001684 0.000055542 0.000033138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813051 RMS 0.000286608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000022413 Magnitude of corrector gradient = 0.0017211434 Magnitude of analytic gradient = 0.0018574334 Magnitude of difference = 0.0008221199 Angle between gradients (degrees)= 26.2080 Pt200 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045033 0.141318 -0.543922 2 7 0 2.918040 -0.257700 0.519438 3 8 0 1.450713 -0.407245 0.592520 4 16 0 -1.501477 0.198973 -0.705737 5 6 0 -1.851073 -1.321939 0.208667 6 1 0 -2.049261 -2.103175 -0.531132 7 1 0 -0.984685 -1.608258 0.808186 8 1 0 -2.728851 -1.196968 0.846333 9 1 0 2.056718 -0.485798 -1.432578 10 1 0 1.861523 1.201736 -0.715547 11 1 0 3.103388 0.569808 1.094207 12 7 0 -1.253857 1.278030 0.612742 13 1 0 -0.270217 1.517224 0.692281 14 1 0 -1.794953 2.125077 0.475314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432513 0.000000 3 O 1.394861 1.476738 0.000000 4 S 3.550667 4.608876 3.281524 0.000000 5 C 4.229321 4.896287 3.447579 1.808736 0.000000 6 H 4.669170 5.402181 4.048282 2.372854 1.094034 7 H 3.750787 4.139885 2.723988 2.413528 1.091801 8 H 5.149154 5.733800 4.261084 2.421574 1.092122 9 H 1.087714 2.145757 2.115286 3.695668 4.320145 10 H 1.089778 2.184347 2.113912 3.509330 4.583282 11 H 1.996794 1.024442 1.984353 4.958034 5.376763 12 N 3.675957 4.446560 3.186732 1.721646 2.698107 13 H 2.963393 3.653110 2.583628 2.282157 3.285397 14 H 4.440679 5.281277 4.118342 2.278352 3.457770 6 7 8 9 10 6 H 0.000000 7 H 1.781022 0.000000 8 H 1.783386 1.792409 0.000000 9 H 4.504173 3.940948 5.347978 0.000000 10 H 5.123541 4.280038 5.409693 1.843911 0.000000 11 H 6.027965 4.640918 6.099012 2.931632 2.284025 12 N 3.657002 2.905393 2.890638 4.272509 3.387590 13 H 4.215332 3.208198 3.665440 3.733866 2.574069 14 H 4.353817 3.834727 3.470707 5.029125 3.954811 11 12 13 14 11 H 0.000000 12 N 4.440605 0.000000 13 H 3.527089 1.015425 0.000000 14 H 5.176451 1.014475 1.655712 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9145880 1.2237129 1.1432497 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9179827246 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9130677458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045033 0.141318 -0.543922 2 N 2 1.830 1.100 2.918040 -0.257700 0.519438 3 O 3 1.750 1.100 1.450713 -0.407245 0.592520 4 S 4 2.018 1.100 -1.501477 0.198973 -0.705737 5 C 5 1.925 1.100 -1.851073 -1.321939 0.208667 6 H 6 1.443 1.100 -2.049261 -2.103175 -0.531132 7 H 7 1.443 1.100 -0.984685 -1.608258 0.808186 8 H 8 1.443 1.100 -2.728851 -1.196968 0.846333 9 H 9 1.443 1.100 2.056718 -0.485798 -1.432578 10 H 10 1.443 1.100 1.861523 1.201736 -0.715547 11 H 11 1.443 1.100 3.103388 0.569808 1.094207 12 N 12 1.830 1.100 -1.253857 1.278030 0.612742 13 H 13 1.443 1.100 -0.270217 1.517224 0.692281 14 H 14 1.443 1.100 -1.794953 2.125077 0.475314 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724443417 A.U. after 9 cycles Convg = 0.4864D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020200 -0.000624209 -0.000202152 2 7 0.000279215 0.000390571 0.000004667 3 8 0.000323485 0.000739498 0.000653921 4 16 -0.000807832 0.000287867 -0.000168256 5 6 -0.000272179 0.000008675 -0.000455041 6 1 -0.000083778 -0.000082386 -0.000157735 7 1 0.000158224 -0.000082319 0.000027813 8 1 -0.000112716 0.000016512 0.000094244 9 1 -0.000018322 -0.000052188 0.000078676 10 1 0.000014156 -0.000093304 -0.000067088 11 1 0.000009885 -0.000023387 -0.000098996 12 7 0.000418685 -0.000396865 0.000244034 13 1 0.000009146 -0.000059918 0.000014841 14 1 0.000061831 -0.000028546 0.000031071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807832 RMS 0.000280884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000007677 Magnitude of corrector gradient = 0.0018120855 Magnitude of analytic gradient = 0.0018203352 Magnitude of difference = 0.0003935085 Angle between gradients (degrees)= 12.4357 Pt200 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045014 0.141312 -0.543894 2 7 0 2.918090 -0.257656 0.519441 3 8 0 1.450734 -0.407092 0.592721 4 16 0 -1.501523 0.198971 -0.705784 5 6 0 -1.851097 -1.321877 0.208778 6 1 0 -2.048007 -2.103497 -0.531034 7 1 0 -0.984814 -1.607428 0.809097 8 1 0 -2.729539 -1.197441 0.845817 9 1 0 2.056681 -0.485559 -1.432635 10 1 0 1.861595 1.201744 -0.715354 11 1 0 3.103410 0.569619 1.094370 12 7 0 -1.253898 1.278074 0.612732 13 1 0 -0.270382 1.517781 0.691996 14 1 0 -1.795440 2.124829 0.475320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432522 0.000000 3 O 1.394924 1.476765 0.000000 4 S 3.550699 4.608976 3.281653 0.000000 5 C 4.229317 4.896348 3.447656 1.808757 0.000000 6 H 4.668207 5.401180 4.047444 2.372876 1.094086 7 H 3.750805 4.139860 2.723879 2.413489 1.091957 8 H 5.149749 5.734582 4.261853 2.421870 1.092229 9 H 1.087641 2.145825 2.115513 3.695634 4.320231 10 H 1.089752 2.184205 2.113817 3.509445 4.583313 11 H 1.996887 1.024339 1.984176 4.958159 5.376725 12 N 3.675981 4.446645 3.186725 1.721704 2.698068 13 H 2.963639 3.653534 2.584034 2.282270 3.285699 14 H 4.440972 5.281624 4.118501 2.278228 3.457444 6 7 8 9 10 6 H 0.000000 7 H 1.781127 0.000000 8 H 1.783576 1.792625 0.000000 9 H 4.503229 3.941401 5.348460 0.000000 10 H 5.122848 4.279888 5.410347 1.843785 0.000000 11 H 6.026987 4.640527 6.099801 2.931688 2.284029 12 N 3.657025 2.904666 2.891370 4.272454 3.387615 13 H 4.215377 3.207968 3.666544 3.733986 2.574070 14 H 4.353765 3.833831 3.470920 5.029240 3.955211 11 12 13 14 11 H 0.000000 12 N 4.440723 0.000000 13 H 3.527519 1.015404 0.000000 14 H 5.176933 1.014467 1.655674 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9144724 1.2236590 1.1432222 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9126879771 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9077729823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045014 0.141312 -0.543894 2 N 2 1.830 1.100 2.918090 -0.257656 0.519441 3 O 3 1.750 1.100 1.450734 -0.407092 0.592721 4 S 4 2.018 1.100 -1.501523 0.198971 -0.705784 5 C 5 1.925 1.100 -1.851097 -1.321877 0.208778 6 H 6 1.443 1.100 -2.048007 -2.103497 -0.531034 7 H 7 1.443 1.100 -0.984814 -1.607428 0.809097 8 H 8 1.443 1.100 -2.729539 -1.197441 0.845817 9 H 9 1.443 1.100 2.056681 -0.485559 -1.432635 10 H 10 1.443 1.100 1.861595 1.201744 -0.715354 11 H 11 1.443 1.100 3.103410 0.569619 1.094370 12 N 12 1.830 1.100 -1.253898 1.278074 0.612732 13 H 13 1.443 1.100 -0.270382 1.517781 0.691996 14 H 14 1.443 1.100 -1.795440 2.124829 0.475320 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724443331 A.U. after 7 cycles Convg = 0.8273D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025974 -0.000543295 -0.000086790 2 7 0.000239663 0.000296563 -0.000023432 3 8 0.000344440 0.000712023 0.000587072 4 16 -0.000803975 0.000285785 -0.000127989 5 6 -0.000220005 -0.000036329 -0.000399370 6 1 -0.000088681 -0.000059220 -0.000130619 7 1 0.000069900 -0.000061623 -0.000023155 8 1 -0.000055512 0.000017043 0.000046452 9 1 -0.000025244 -0.000108544 0.000061374 10 1 0.000007182 -0.000076490 -0.000083750 11 1 0.000037851 0.000055613 -0.000085145 12 7 0.000374879 -0.000404292 0.000212668 13 1 0.000028426 -0.000065507 0.000007660 14 1 0.000065102 -0.000011727 0.000045025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803975 RMS 0.000259030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000779 Magnitude of corrector gradient = 0.0016569743 Magnitude of analytic gradient = 0.0016787092 Magnitude of difference = 0.0002099915 Angle between gradients (degrees)= 7.1800 Pt200 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045042 0.141593 -0.543605 2 7 0 2.918106 -0.257710 0.519453 3 8 0 1.450825 -0.407184 0.592520 4 16 0 -1.501645 0.199013 -0.705740 5 6 0 -1.851013 -1.321893 0.208746 6 1 0 -2.051112 -2.102955 -0.531686 7 1 0 -0.983288 -1.609273 0.807129 8 1 0 -2.728146 -1.196113 0.848164 9 1 0 2.056860 -0.484818 -1.432447 10 1 0 1.861434 1.201933 -0.714616 11 1 0 3.103261 0.569252 1.094614 12 7 0 -1.253942 1.278041 0.612691 13 1 0 -0.270485 1.517816 0.691954 14 1 0 -1.795405 2.124784 0.475222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432401 0.000000 3 O 1.394643 1.476684 0.000000 4 S 3.550855 4.609110 3.281773 0.000000 5 C 4.229311 4.896277 3.447624 1.808728 0.000000 6 H 4.670826 5.403976 4.050068 2.373029 1.094686 7 H 3.749773 4.138883 2.723230 2.413994 1.092519 8 H 5.148767 5.733133 4.260465 2.421839 1.092720 9 H 1.087461 2.145515 2.115135 3.695766 4.320380 10 H 1.089623 2.184042 2.113400 3.509448 4.583073 11 H 1.996617 1.024187 1.983953 4.958176 5.376432 12 N 3.675844 4.446708 3.186872 1.721604 2.698022 13 H 2.963488 3.653678 2.584264 2.282224 3.285652 14 H 4.440731 5.281611 4.118571 2.278061 3.457410 6 7 8 9 10 6 H 0.000000 7 H 1.782245 0.000000 8 H 1.784579 1.793576 0.000000 9 H 4.506127 3.939873 5.348216 0.000000 10 H 5.124819 4.279139 5.408988 1.843529 0.000000 11 H 6.029354 4.639881 6.097750 2.931221 2.283798 12 N 3.657350 2.906482 2.889665 4.272198 3.387197 13 H 4.216386 3.209367 3.664684 3.733652 2.573578 14 H 4.353507 3.835737 3.469502 5.028834 3.954724 11 12 13 14 11 H 0.000000 12 N 4.440703 0.000000 13 H 3.527615 1.015363 0.000000 14 H 5.176896 1.014423 1.655525 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9149317 1.2236360 1.1431665 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9173384537 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9124228868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045042 0.141593 -0.543605 2 N 2 1.830 1.100 2.918106 -0.257710 0.519453 3 O 3 1.750 1.100 1.450825 -0.407184 0.592520 4 S 4 2.018 1.100 -1.501645 0.199013 -0.705740 5 C 5 1.925 1.100 -1.851013 -1.321893 0.208746 6 H 6 1.443 1.100 -2.051112 -2.102955 -0.531686 7 H 7 1.443 1.100 -0.983288 -1.609273 0.807129 8 H 8 1.443 1.100 -2.728146 -1.196113 0.848164 9 H 9 1.443 1.100 2.056860 -0.484818 -1.432447 10 H 10 1.443 1.100 1.861434 1.201933 -0.714616 11 H 11 1.443 1.100 3.103261 0.569252 1.094614 12 N 12 1.830 1.100 -1.253942 1.278041 0.612691 13 H 13 1.443 1.100 -0.270485 1.517816 0.691954 14 H 14 1.443 1.100 -1.795405 2.124784 0.475222 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724442894 A.U. after 9 cycles Convg = 0.4650D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047914 -0.000477905 -0.000191602 2 7 0.000296683 0.000209787 -0.000021188 3 8 0.000228968 0.000613827 0.000749907 4 16 -0.000804105 0.000267765 -0.000166466 5 6 -0.000260703 -0.000307626 -0.000310126 6 1 -0.000013930 0.000196441 0.000171795 7 1 -0.000244268 0.000019124 -0.000222394 8 1 0.000212012 -0.000064415 -0.000142463 9 1 -0.000028054 -0.000175026 -0.000052618 10 1 0.000010373 0.000017728 -0.000108831 11 1 0.000073324 0.000146183 -0.000007691 12 7 0.000379935 -0.000398891 0.000241919 13 1 0.000067236 -0.000066586 0.000012940 14 1 0.000034614 0.000019595 0.000046819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804105 RMS 0.000271309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006092 Magnitude of corrector gradient = 0.0016461666 Magnitude of analytic gradient = 0.0017582806 Magnitude of difference = 0.0005860877 Angle between gradients (degrees)= 19.4671 Pt200 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045036 0.141332 -0.543933 2 7 0 2.918096 -0.257675 0.519460 3 8 0 1.450749 -0.407188 0.592683 4 16 0 -1.501521 0.198968 -0.705777 5 6 0 -1.851092 -1.321900 0.208752 6 1 0 -2.047554 -2.103531 -0.530710 7 1 0 -0.985373 -1.607141 0.809352 8 1 0 -2.729582 -1.197627 0.845197 9 1 0 2.056627 -0.485800 -1.432670 10 1 0 1.861604 1.201831 -0.715546 11 1 0 3.103519 0.569849 1.094272 12 7 0 -1.253907 1.278092 0.612724 13 1 0 -0.270317 1.517622 0.692021 14 1 0 -1.795330 2.124977 0.475374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432567 0.000000 3 O 1.394973 1.476762 0.000000 4 S 3.550716 4.608985 3.281664 0.000000 5 C 4.229349 4.896353 3.447644 1.808757 0.000000 6 H 4.667856 5.400715 4.046938 2.372826 1.093777 7 H 3.751256 4.140310 2.724247 2.413308 1.091583 8 H 5.149706 5.734621 4.261892 2.421597 1.091903 9 H 1.087787 2.145922 2.115496 3.695632 4.320138 10 H 1.089843 2.184394 2.114050 3.509478 4.583411 11 H 1.996930 1.024494 1.984400 4.958238 5.376898 12 N 3.676018 4.446672 3.186806 1.721705 2.698107 13 H 2.963549 3.653415 2.583956 2.282225 3.285618 14 H 4.440974 5.281606 4.118574 2.278366 3.457623 6 7 8 9 10 6 H 0.000000 7 H 1.780561 0.000000 8 H 1.782959 1.791996 0.000000 9 H 4.502764 3.941806 5.348193 0.000000 10 H 5.122607 4.280294 5.410388 1.844018 0.000000 11 H 6.026697 4.641067 6.100088 2.931862 2.284118 12 N 3.656869 2.904367 2.891513 4.272539 3.387702 13 H 4.215020 3.207681 3.666609 3.733990 2.574113 14 H 4.353861 3.833573 3.471209 5.029350 3.955206 11 12 13 14 11 H 0.000000 12 N 4.440795 0.000000 13 H 3.527443 1.015437 0.000000 14 H 5.176889 1.014504 1.655742 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9143643 1.2236574 1.1432099 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9122165604 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9073018861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045036 0.141332 -0.543933 2 N 2 1.830 1.100 2.918096 -0.257675 0.519460 3 O 3 1.750 1.100 1.450749 -0.407188 0.592683 4 S 4 2.018 1.100 -1.501521 0.198968 -0.705777 5 C 5 1.925 1.100 -1.851092 -1.321900 0.208752 6 H 6 1.443 1.100 -2.047554 -2.103531 -0.530710 7 H 7 1.443 1.100 -0.985373 -1.607141 0.809352 8 H 8 1.443 1.100 -2.729582 -1.197627 0.845197 9 H 9 1.443 1.100 2.056627 -0.485800 -1.432670 10 H 10 1.443 1.100 1.861604 1.201831 -0.715546 11 H 11 1.443 1.100 3.103519 0.569849 1.094272 12 N 12 1.830 1.100 -1.253907 1.278092 0.612724 13 H 13 1.443 1.100 -0.270317 1.517622 0.692021 14 H 14 1.443 1.100 -1.795330 2.124977 0.475374 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724442670 A.U. after 9 cycles Convg = 0.6216D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012631 -0.000622634 -0.000149191 2 7 0.000254273 0.000414230 0.000001303 3 8 0.000364723 0.000766015 0.000580790 4 16 -0.000800395 0.000289999 -0.000143780 5 6 -0.000235664 0.000122646 -0.000486512 6 1 -0.000116018 -0.000190795 -0.000288392 7 1 0.000282225 -0.000114162 0.000103607 8 1 -0.000233351 0.000051591 0.000177150 9 1 -0.000018033 -0.000031197 0.000130236 10 1 0.000014833 -0.000139358 -0.000060992 11 1 0.000000715 -0.000050727 -0.000132945 12 7 0.000396041 -0.000385735 0.000220434 13 1 -0.000001524 -0.000065138 0.000010156 14 1 0.000079546 -0.000044733 0.000038135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800395 RMS 0.000289141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000013696 Magnitude of corrector gradient = 0.0017571808 Magnitude of analytic gradient = 0.0018738490 Magnitude of difference = 0.0006945572 Angle between gradients (degrees)= 21.7496 Pt200 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045003 0.141373 -0.543780 2 7 0 2.918041 -0.257709 0.519413 3 8 0 1.450750 -0.407224 0.592485 4 16 0 -1.501492 0.198971 -0.705731 5 6 0 -1.851028 -1.321878 0.208774 6 1 0 -2.050296 -2.103067 -0.531687 7 1 0 -0.983559 -1.608894 0.807667 8 1 0 -2.728601 -1.196491 0.847603 9 1 0 2.056834 -0.485284 -1.432474 10 1 0 1.861413 1.201683 -0.715087 11 1 0 3.103177 0.569372 1.094411 12 7 0 -1.253954 1.278080 0.612673 13 1 0 -0.270467 1.517594 0.692229 14 1 0 -1.795163 2.124928 0.475041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432425 0.000000 3 O 1.394702 1.476699 0.000000 4 S 3.550658 4.608884 3.281550 0.000000 5 C 4.229243 4.896220 3.447544 1.808722 0.000000 6 H 4.670025 5.403197 4.049317 2.372943 1.094645 7 H 3.749937 4.138994 2.723265 2.413919 1.092499 8 H 5.149089 5.733549 4.260868 2.421974 1.092684 9 H 1.087482 2.145537 2.115157 3.695679 4.320297 10 H 1.089636 2.184097 2.113521 3.509224 4.583023 11 H 1.996643 1.024188 1.983983 4.957892 5.376368 12 N 3.675949 4.446671 3.186860 1.721610 2.698039 13 H 2.963630 3.653512 2.584078 2.282209 3.285499 14 H 4.440648 5.281403 4.118438 2.278108 3.457527 6 7 8 9 10 6 H 0.000000 7 H 1.782135 0.000000 8 H 1.784494 1.793556 0.000000 9 H 4.505236 3.940142 5.348360 0.000000 10 H 5.124107 4.279251 5.409387 1.843554 0.000000 11 H 6.028633 4.639879 6.098264 2.931259 2.283873 12 N 3.657305 2.906158 2.890204 4.272399 3.387373 13 H 4.216035 3.208855 3.665081 3.733927 2.573957 14 H 4.353681 3.835462 3.470149 5.028887 3.954660 11 12 13 14 11 H 0.000000 12 N 4.440600 0.000000 13 H 3.527372 1.015353 0.000000 14 H 5.176592 1.014397 1.655512 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9147729 1.2237098 1.1432406 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9196342682 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9147187178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045003 0.141373 -0.543780 2 N 2 1.830 1.100 2.918041 -0.257709 0.519413 3 O 3 1.750 1.100 1.450750 -0.407224 0.592485 4 S 4 2.018 1.100 -1.501492 0.198971 -0.705731 5 C 5 1.925 1.100 -1.851028 -1.321878 0.208774 6 H 6 1.443 1.100 -2.050296 -2.103067 -0.531687 7 H 7 1.443 1.100 -0.983559 -1.608894 0.807667 8 H 8 1.443 1.100 -2.728601 -1.196491 0.847603 9 H 9 1.443 1.100 2.056834 -0.485284 -1.432474 10 H 10 1.443 1.100 1.861413 1.201683 -0.715087 11 H 11 1.443 1.100 3.103177 0.569372 1.094411 12 N 12 1.830 1.100 -1.253954 1.278080 0.612673 13 H 13 1.443 1.100 -0.270467 1.517594 0.692229 14 H 14 1.443 1.100 -1.795163 2.124928 0.475041 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724442827 A.U. after 9 cycles Convg = 0.4597D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044935 -0.000508127 -0.000168026 2 7 0.000282940 0.000211628 -0.000035693 3 8 0.000251263 0.000642907 0.000720058 4 16 -0.000811897 0.000276465 -0.000158549 5 6 -0.000238279 -0.000303944 -0.000322093 6 1 -0.000022330 0.000176352 0.000151401 7 1 -0.000236032 0.000017250 -0.000210224 8 1 0.000195042 -0.000048093 -0.000127743 9 1 -0.000026212 -0.000163948 -0.000041280 10 1 0.000007050 0.000006781 -0.000097844 11 1 0.000069586 0.000146603 -0.000007908 12 7 0.000386076 -0.000425382 0.000246756 13 1 0.000077309 -0.000062955 0.000012222 14 1 0.000020548 0.000034464 0.000038923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811897 RMS 0.000271854 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000011302 Magnitude of corrector gradient = 0.0017013681 Magnitude of analytic gradient = 0.0017618164 Magnitude of difference = 0.0005590162 Angle between gradients (degrees)= 18.4712 Pt200 Step number 7 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045033 0.141440 -0.543811 2 7 0 2.918070 -0.257715 0.519444 3 8 0 1.450750 -0.407260 0.592528 4 16 0 -1.501541 0.198980 -0.705748 5 6 0 -1.851028 -1.321907 0.208754 6 1 0 -2.049475 -2.103176 -0.531112 7 1 0 -0.984386 -1.608313 0.808129 8 1 0 -2.728722 -1.196808 0.846716 9 1 0 2.056741 -0.485420 -1.432570 10 1 0 1.861503 1.201854 -0.715191 11 1 0 3.103371 0.569607 1.094375 12 7 0 -1.253918 1.278086 0.612704 13 1 0 -0.270340 1.517586 0.692040 14 1 0 -1.795285 2.124971 0.475299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432491 0.000000 3 O 1.394816 1.476730 0.000000 4 S 3.550736 4.608973 3.281627 0.000000 5 C 4.229307 4.896257 3.447551 1.808744 0.000000 6 H 4.669417 5.402397 4.048491 2.372899 1.094150 7 H 3.750568 4.139640 2.723767 2.413625 1.091947 8 H 5.149098 5.733695 4.260984 2.421640 1.092241 9 H 1.087650 2.145716 2.115268 3.695680 4.320222 10 H 1.089739 2.184262 2.113787 3.509403 4.583223 11 H 1.996763 1.024375 1.984256 4.958127 5.376637 12 N 3.675945 4.446670 3.186853 1.721657 2.698088 13 H 2.963453 3.653415 2.584005 2.282190 3.285553 14 H 4.440836 5.281558 4.118578 2.278289 3.457617 6 7 8 9 10 6 H 0.000000 7 H 1.781255 0.000000 8 H 1.783617 1.792632 0.000000 9 H 4.504528 3.940823 5.348072 0.000000 10 H 5.123753 4.279793 5.409555 1.843812 0.000000 11 H 6.028084 4.640585 6.098759 2.931547 2.283966 12 N 3.657070 2.905536 2.890486 4.272420 3.387472 13 H 4.215606 3.208517 3.665446 3.733806 2.573856 14 H 4.353699 3.834806 3.470369 5.029137 3.954935 11 12 13 14 11 H 0.000000 12 N 4.440711 0.000000 13 H 3.527387 1.015422 0.000000 14 H 5.176798 1.014481 1.655703 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9145893 1.2236818 1.1432130 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9161875278 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9112724389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045033 0.141440 -0.543811 2 N 2 1.830 1.100 2.918070 -0.257715 0.519444 3 O 3 1.750 1.100 1.450750 -0.407260 0.592528 4 S 4 2.018 1.100 -1.501541 0.198980 -0.705748 5 C 5 1.925 1.100 -1.851028 -1.321907 0.208754 6 H 6 1.443 1.100 -2.049475 -2.103176 -0.531112 7 H 7 1.443 1.100 -0.984386 -1.608313 0.808129 8 H 8 1.443 1.100 -2.728722 -1.196808 0.846716 9 H 9 1.443 1.100 2.056741 -0.485420 -1.432570 10 H 10 1.443 1.100 1.861503 1.201854 -0.715191 11 H 11 1.443 1.100 3.103371 0.569607 1.094375 12 N 12 1.830 1.100 -1.253918 1.278086 0.612704 13 H 13 1.443 1.100 -0.270340 1.517586 0.692040 14 H 14 1.443 1.100 -1.795285 2.124971 0.475299 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724443060 A.U. after 8 cycles Convg = 0.6372D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027452 -0.000586231 -0.000188486 2 7 0.000278129 0.000340045 -0.000006618 3 8 0.000306204 0.000709962 0.000671081 4 16 -0.000805965 0.000283382 -0.000157617 5 6 -0.000264742 -0.000048080 -0.000420019 6 1 -0.000072188 -0.000032448 -0.000098339 7 1 0.000077531 -0.000061504 -0.000024106 8 1 -0.000048731 0.000001111 0.000046089 9 1 -0.000020165 -0.000084629 0.000047564 10 1 0.000012231 -0.000065355 -0.000078549 11 1 0.000025513 0.000022171 -0.000076281 12 7 0.000406120 -0.000389910 0.000233126 13 1 0.000010995 -0.000061436 0.000013823 14 1 0.000067616 -0.000027078 0.000038332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805965 RMS 0.000270143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002350 Magnitude of corrector gradient = 0.0017566329 Magnitude of analytic gradient = 0.0017507266 Magnitude of difference = 0.0001994004 Angle between gradients (degrees)= 6.5154 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001415451 Current lowest Hessian eigenvalue = 0.0000157055 Pt200 Step number 8 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045024 0.141386 -0.543862 2 7 0 2.918081 -0.257685 0.519449 3 8 0 1.450735 -0.407159 0.592661 4 16 0 -1.501512 0.198966 -0.705776 5 6 0 -1.851078 -1.321879 0.208786 6 1 0 -2.048078 -2.103485 -0.530986 7 1 0 -0.984823 -1.607468 0.809067 8 1 0 -2.729457 -1.197382 0.845838 9 1 0 2.056717 -0.485423 -1.432662 10 1 0 1.861574 1.201839 -0.715234 11 1 0 3.103381 0.569570 1.094443 12 7 0 -1.253928 1.278097 0.612717 13 1 0 -0.270420 1.517810 0.692018 14 1 0 -1.795440 2.124864 0.475257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432522 0.000000 3 O 1.394907 1.476755 0.000000 4 S 3.550697 4.608960 3.281630 0.000000 5 C 4.229330 4.896315 3.447614 1.808754 0.000000 6 H 4.668307 5.401215 4.047443 2.372881 1.094066 7 H 3.750850 4.139861 2.723879 2.413487 1.091923 8 H 5.149683 5.734479 4.261755 2.421806 1.092192 9 H 1.087654 2.145822 2.115484 3.695639 4.320286 10 H 1.089763 2.184230 2.113825 3.509444 4.583313 11 H 1.996873 1.024355 1.984193 4.958142 5.376674 12 N 3.675985 4.446682 3.186800 1.721698 2.698077 13 H 2.963651 3.653588 2.584136 2.282272 3.285700 14 H 4.440941 5.281645 4.118566 2.278227 3.457476 6 7 8 9 10 6 H 0.000000 7 H 1.781091 0.000000 8 H 1.783520 1.792560 0.000000 9 H 4.503385 3.941484 5.348449 0.000000 10 H 5.122938 4.279915 5.410248 1.843811 0.000000 11 H 6.027003 4.640511 6.099665 2.931684 2.284026 12 N 3.657024 2.904729 2.891285 4.272463 3.387569 13 H 4.215398 3.208026 3.666441 3.734003 2.574024 14 H 4.353767 3.833905 3.470884 5.029201 3.955124 11 12 13 14 11 H 0.000000 12 N 4.440744 0.000000 13 H 3.527554 1.015401 0.000000 14 H 5.176947 1.014468 1.655653 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9144546 1.2236685 1.1432195 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9133698152 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9084548564 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045024 0.141386 -0.543862 2 N 2 1.830 1.100 2.918081 -0.257685 0.519449 3 O 3 1.750 1.100 1.450735 -0.407159 0.592661 4 S 4 2.018 1.100 -1.501512 0.198966 -0.705776 5 C 5 1.925 1.100 -1.851078 -1.321879 0.208786 6 H 6 1.443 1.100 -2.048078 -2.103485 -0.530986 7 H 7 1.443 1.100 -0.984823 -1.607468 0.809067 8 H 8 1.443 1.100 -2.729457 -1.197382 0.845838 9 H 9 1.443 1.100 2.056717 -0.485423 -1.432662 10 H 10 1.443 1.100 1.861574 1.201839 -0.715234 11 H 11 1.443 1.100 3.103381 0.569570 1.094443 12 N 12 1.830 1.100 -1.253928 1.278097 0.612717 13 H 13 1.443 1.100 -0.270420 1.517810 0.692018 14 H 14 1.443 1.100 -1.795440 2.124864 0.475257 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724442892 A.U. after 7 cycles Convg = 0.6684D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025354 -0.000548550 -0.000107336 2 7 0.000247525 0.000312095 -0.000018518 3 8 0.000337283 0.000712199 0.000599214 4 16 -0.000801140 0.000285184 -0.000135147 5 6 -0.000222238 -0.000023736 -0.000409830 6 1 -0.000089202 -0.000067138 -0.000141532 7 1 0.000089792 -0.000066377 -0.000012645 8 1 -0.000075352 0.000018268 0.000061291 9 1 -0.000024383 -0.000099842 0.000065713 10 1 0.000009605 -0.000083409 -0.000081459 11 1 0.000034667 0.000043223 -0.000088157 12 7 0.000372966 -0.000400903 0.000216409 13 1 0.000032410 -0.000067232 0.000007183 14 1 0.000062713 -0.000013783 0.000044815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801140 RMS 0.000261141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000112 Magnitude of corrector gradient = 0.0016660148 Magnitude of analytic gradient = 0.0016923885 Magnitude of difference = 0.0002409146 Angle between gradients (degrees)= 8.1780 Pt200 Step number 9 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045033 0.141571 -0.543649 2 7 0 2.918077 -0.257726 0.519447 3 8 0 1.450793 -0.407229 0.592490 4 16 0 -1.501587 0.198995 -0.705737 5 6 0 -1.851003 -1.321882 0.208780 6 1 0 -2.050709 -2.103022 -0.531583 7 1 0 -0.983456 -1.609042 0.807417 8 1 0 -2.728310 -1.196255 0.847894 9 1 0 2.056861 -0.484874 -1.432498 10 1 0 1.861431 1.201926 -0.714688 11 1 0 3.103225 0.569263 1.094609 12 7 0 -1.253971 1.278076 0.612675 13 1 0 -0.270507 1.517823 0.691996 14 1 0 -1.795407 2.124830 0.475151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432417 0.000000 3 O 1.394674 1.476689 0.000000 4 S 3.550785 4.609024 3.281683 0.000000 5 C 4.229295 4.896230 3.447561 1.808728 0.000000 6 H 4.670486 5.403574 4.049662 2.373004 1.094623 7 H 3.749902 4.138954 2.723254 2.413937 1.092459 8 H 5.148881 5.733272 4.260598 2.421847 1.092665 9 H 1.087486 2.145549 2.115166 3.695729 4.320391 10 H 1.089640 2.184073 2.113461 3.509393 4.583074 11 H 1.996643 1.024207 1.983984 4.958088 5.376383 12 N 3.675888 4.446725 3.186912 1.721609 2.698029 13 H 2.963547 3.653686 2.584298 2.282218 3.285633 14 H 4.440748 5.281616 4.118604 2.278084 3.457436 6 7 8 9 10 6 H 0.000000 7 H 1.782124 0.000000 8 H 1.784468 1.793474 0.000000 9 H 4.505794 3.940114 5.348282 0.000000 10 H 5.124553 4.279220 5.409128 1.843567 0.000000 11 H 6.028983 4.639876 6.097928 2.931272 2.283829 12 N 3.657313 2.906295 2.889865 4.272275 3.387244 13 H 4.216252 3.209190 3.664876 3.733753 2.573658 14 H 4.353553 3.835552 3.469705 5.028881 3.954735 11 12 13 14 11 H 0.000000 12 N 4.440702 0.000000 13 H 3.527596 1.015367 0.000000 14 H 5.176883 1.014425 1.655536 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9148354 1.2236657 1.1431911 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9179043562 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9129888370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045033 0.141571 -0.543649 2 N 2 1.830 1.100 2.918077 -0.257726 0.519447 3 O 3 1.750 1.100 1.450793 -0.407229 0.592490 4 S 4 2.018 1.100 -1.501587 0.198995 -0.705737 5 C 5 1.925 1.100 -1.851003 -1.321882 0.208780 6 H 6 1.443 1.100 -2.050709 -2.103022 -0.531583 7 H 7 1.443 1.100 -0.983456 -1.609042 0.807417 8 H 8 1.443 1.100 -2.728310 -1.196255 0.847894 9 H 9 1.443 1.100 2.056861 -0.484874 -1.432498 10 H 10 1.443 1.100 1.861431 1.201926 -0.714688 11 H 11 1.443 1.100 3.103225 0.569263 1.094609 12 N 12 1.830 1.100 -1.253971 1.278076 0.612675 13 H 13 1.443 1.100 -0.270507 1.517823 0.691996 14 H 14 1.443 1.100 -1.795407 2.124830 0.475151 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724442617 A.U. after 8 cycles Convg = 0.9594D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045110 -0.000491280 -0.000184006 2 7 0.000292203 0.000223809 -0.000022176 3 8 0.000241055 0.000628053 0.000733333 4 16 -0.000806142 0.000269978 -0.000165028 5 6 -0.000255087 -0.000280549 -0.000321454 6 1 -0.000021829 0.000169417 0.000140048 7 1 -0.000210755 0.000010346 -0.000200822 8 1 0.000182096 -0.000054563 -0.000121011 9 1 -0.000027122 -0.000163828 -0.000038187 10 1 0.000010234 0.000004878 -0.000104152 11 1 0.000068274 0.000133211 -0.000016295 12 7 0.000382930 -0.000400941 0.000241506 13 1 0.000063517 -0.000065983 0.000012849 14 1 0.000035518 0.000017452 0.000045395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806142 RMS 0.000268401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005115 Magnitude of corrector gradient = 0.0016624786 Magnitude of analytic gradient = 0.0017394392 Magnitude of difference = 0.0005011237 Angle between gradients (degrees)= 16.7436 Pt200 Step number 10 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045030 0.141389 -0.543896 2 7 0 2.918074 -0.257701 0.519454 3 8 0 1.450733 -0.407235 0.592616 4 16 0 -1.501504 0.198964 -0.705767 5 6 0 -1.851061 -1.321892 0.208780 6 1 0 -2.047934 -2.103469 -0.530783 7 1 0 -0.985119 -1.607372 0.809140 8 1 0 -2.729403 -1.197435 0.845556 9 1 0 2.056676 -0.485609 -1.432677 10 1 0 1.861568 1.201875 -0.715385 11 1 0 3.103442 0.569728 1.094354 12 7 0 -1.253929 1.278112 0.612708 13 1 0 -0.270357 1.517684 0.692013 14 1 0 -1.795370 2.124971 0.475318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432547 0.000000 3 O 1.394933 1.476754 0.000000 4 S 3.550694 4.608945 3.281612 0.000000 5 C 4.229331 4.896291 3.447574 1.808754 0.000000 6 H 4.668181 5.401026 4.047209 2.372846 1.093880 7 H 3.751090 4.140102 2.724076 2.413389 1.091689 8 H 5.149587 5.734408 4.261682 2.421625 1.091997 9 H 1.087747 2.145871 2.115448 3.695630 4.320203 10 H 1.089815 2.184352 2.113974 3.509442 4.583350 11 H 1.996891 1.024456 1.984350 4.958168 5.376762 12 N 3.676004 4.446687 3.186847 1.721694 2.698101 13 H 2.963558 3.653472 2.584055 2.282222 3.285625 14 H 4.440954 5.281631 4.118617 2.278337 3.457601 6 7 8 9 10 6 H 0.000000 7 H 1.780752 0.000000 8 H 1.783145 1.792178 0.000000 9 H 4.503188 3.941651 5.348233 0.000000 10 H 5.122849 4.280149 5.410198 1.843957 0.000000 11 H 6.026916 4.640845 6.099742 2.931781 2.284079 12 N 3.656926 2.904628 2.891294 4.272518 3.387619 13 H 4.215182 3.207893 3.666382 3.733975 2.574026 14 H 4.353817 3.833840 3.471005 5.029297 3.955133 11 12 13 14 11 H 0.000000 12 N 4.440774 0.000000 13 H 3.527466 1.015430 0.000000 14 H 5.176905 1.014497 1.655724 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9143919 1.2236792 1.1432209 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9136882709 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9087734703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045030 0.141389 -0.543896 2 N 2 1.830 1.100 2.918074 -0.257701 0.519454 3 O 3 1.750 1.100 1.450733 -0.407235 0.592616 4 S 4 2.018 1.100 -1.501504 0.198964 -0.705767 5 C 5 1.925 1.100 -1.851061 -1.321892 0.208780 6 H 6 1.443 1.100 -2.047934 -2.103469 -0.530783 7 H 7 1.443 1.100 -0.985119 -1.607372 0.809140 8 H 8 1.443 1.100 -2.729403 -1.197435 0.845556 9 H 9 1.443 1.100 2.056676 -0.485609 -1.432677 10 H 10 1.443 1.100 1.861568 1.201875 -0.715385 11 H 11 1.443 1.100 3.103442 0.569728 1.094354 12 N 12 1.830 1.100 -1.253929 1.278112 0.612708 13 H 13 1.443 1.100 -0.270357 1.517684 0.692013 14 H 14 1.443 1.100 -1.795370 2.124971 0.475318 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724442509 A.U. after 9 cycles Convg = 0.4860D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016955 -0.000607404 -0.000153866 2 7 0.000258960 0.000389261 -0.000002104 3 8 0.000349868 0.000748966 0.000601550 4 16 -0.000801906 0.000288311 -0.000146007 5 6 -0.000239311 0.000073540 -0.000465890 6 1 -0.000104618 -0.000146621 -0.000235716 7 1 0.000222144 -0.000098909 0.000066236 8 1 -0.000181572 0.000038312 0.000140059 9 1 -0.000019109 -0.000048489 0.000107458 10 1 0.000013942 -0.000119471 -0.000066579 11 1 0.000009111 -0.000026759 -0.000117149 12 7 0.000395400 -0.000387194 0.000222416 13 1 0.000004264 -0.000064660 0.000010647 14 1 0.000075873 -0.000038882 0.000038944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801906 RMS 0.000280562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000008895 Magnitude of corrector gradient = 0.0017482433 Magnitude of analytic gradient = 0.0018182477 Magnitude of difference = 0.0005470300 Angle between gradients (degrees)= 17.5029 Pt200 Step number 11 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045008 0.141433 -0.543768 2 7 0 2.918037 -0.257724 0.519424 3 8 0 1.450738 -0.407249 0.592481 4 16 0 -1.501488 0.198967 -0.705735 5 6 0 -1.851018 -1.321873 0.208799 6 1 0 -2.049989 -2.103128 -0.531530 7 1 0 -0.983732 -1.608680 0.807880 8 1 0 -2.728682 -1.196581 0.847383 9 1 0 2.056839 -0.485171 -1.432534 10 1 0 1.861431 1.201779 -0.714996 11 1 0 3.103182 0.569343 1.094491 12 7 0 -1.253971 1.278103 0.612669 13 1 0 -0.270491 1.517699 0.692166 14 1 0 -1.795268 2.124914 0.475052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432440 0.000000 3 O 1.394730 1.476706 0.000000 4 S 3.550659 4.608881 3.281540 0.000000 5 C 4.229260 4.896202 3.447513 1.808728 0.000000 6 H 4.669818 5.402898 4.049012 2.372939 1.094549 7 H 3.750082 4.139093 2.723321 2.413854 1.092402 8 H 5.149146 5.733625 4.260936 2.421928 1.092603 9 H 1.087509 2.145584 2.115211 3.695669 4.320346 10 H 1.089657 2.184114 2.113560 3.509265 4.583066 11 H 1.996680 1.024216 1.984015 4.957921 5.376360 12 N 3.675952 4.446696 3.186890 1.721623 2.698045 13 H 2.963643 3.653584 2.584182 2.282221 3.285556 14 H 4.440710 5.281494 4.118519 2.278121 3.457504 6 7 8 9 10 6 H 0.000000 7 H 1.781966 0.000000 8 H 1.784336 1.793387 0.000000 9 H 4.505067 3.940406 5.348396 0.000000 10 H 5.123990 4.279344 5.409464 1.843595 0.000000 11 H 6.028368 4.639913 6.098376 2.931328 2.283892 12 N 3.657261 2.905968 2.890316 4.272405 3.387366 13 H 4.215974 3.208792 3.665258 3.733939 2.573908 14 H 4.353668 3.835243 3.470191 5.028932 3.954724 11 12 13 14 11 H 0.000000 12 N 4.440639 0.000000 13 H 3.527452 1.015361 0.000000 14 H 5.176709 1.014411 1.655534 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9147035 1.2237120 1.1432390 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9189071053 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9139916435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045008 0.141433 -0.543768 2 N 2 1.830 1.100 2.918037 -0.257724 0.519424 3 O 3 1.750 1.100 1.450738 -0.407249 0.592481 4 S 4 2.018 1.100 -1.501488 0.198967 -0.705735 5 C 5 1.925 1.100 -1.851018 -1.321873 0.208799 6 H 6 1.443 1.100 -2.049989 -2.103128 -0.531530 7 H 7 1.443 1.100 -0.983732 -1.608680 0.807880 8 H 8 1.443 1.100 -2.728682 -1.196581 0.847383 9 H 9 1.443 1.100 2.056839 -0.485171 -1.432534 10 H 10 1.443 1.100 1.861431 1.201779 -0.714996 11 H 11 1.443 1.100 3.103182 0.569343 1.094491 12 N 12 1.830 1.100 -1.253971 1.278103 0.612669 13 H 13 1.443 1.100 -0.270491 1.517699 0.692166 14 H 14 1.443 1.100 -1.795268 2.124914 0.475052 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724442599 A.U. after 8 cycles Convg = 0.8733D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041976 -0.000511748 -0.000159962 2 7 0.000278442 0.000228672 -0.000031422 3 8 0.000263779 0.000651628 0.000702643 4 16 -0.000809818 0.000277009 -0.000156000 5 6 -0.000237389 -0.000255810 -0.000335293 6 1 -0.000033241 0.000136215 0.000102839 7 1 -0.000181038 0.000003098 -0.000177661 8 1 0.000150301 -0.000038453 -0.000096850 9 1 -0.000026106 -0.000154094 -0.000024074 10 1 0.000007894 -0.000007806 -0.000096175 11 1 0.000064073 0.000128961 -0.000021588 12 7 0.000383276 -0.000418775 0.000241400 13 1 0.000069183 -0.000064062 0.000011382 14 1 0.000028667 0.000025166 0.000040761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809818 RMS 0.000266160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006702 Magnitude of corrector gradient = 0.0016896187 Magnitude of analytic gradient = 0.0017249161 Magnitude of difference = 0.0004256640 Angle between gradients (degrees)= 14.2737 Pt200 Step number 12 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045031 0.141487 -0.543791 2 7 0 2.918059 -0.257728 0.519447 3 8 0 1.450741 -0.407277 0.592512 4 16 0 -1.501527 0.198974 -0.705747 5 6 0 -1.851015 -1.321895 0.208785 6 1 0 -2.049373 -2.103210 -0.531093 7 1 0 -0.984361 -1.608242 0.808231 8 1 0 -2.728768 -1.196817 0.846709 9 1 0 2.056764 -0.485282 -1.432602 10 1 0 1.861498 1.201912 -0.715079 11 1 0 3.103334 0.569530 1.094456 12 7 0 -1.253947 1.278108 0.612690 13 1 0 -0.270394 1.517691 0.692014 14 1 0 -1.795365 2.124950 0.475254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432489 0.000000 3 O 1.394814 1.476728 0.000000 4 S 3.550720 4.608950 3.281601 0.000000 5 C 4.229306 4.896227 3.447516 1.808743 0.000000 6 H 4.669366 5.402298 4.048392 2.372908 1.094175 7 H 3.750564 4.139586 2.723706 2.413632 1.091980 8 H 5.149146 5.733729 4.261019 2.421667 1.092264 9 H 1.087641 2.145719 2.115287 3.695668 4.320279 10 H 1.089736 2.184245 2.113766 3.509403 4.583217 11 H 1.996768 1.024363 1.984229 4.958104 5.376568 12 N 3.675951 4.446698 3.186890 1.721657 2.698082 13 H 2.963502 3.653509 2.584126 2.282201 3.285593 14 H 4.440858 5.281617 4.118631 2.278264 3.457577 6 7 8 9 10 6 H 0.000000 7 H 1.781301 0.000000 8 H 1.783666 1.792681 0.000000 9 H 4.504529 3.940916 5.348164 0.000000 10 H 5.123729 4.279761 5.409586 1.843798 0.000000 11 H 6.027964 4.640460 6.098752 2.931546 2.283961 12 N 3.657084 2.905500 2.890522 4.272420 3.387444 13 H 4.215648 3.208537 3.665527 3.733840 2.573829 14 H 4.353687 3.834752 3.470354 5.029127 3.954939 11 12 13 14 11 H 0.000000 12 N 4.440730 0.000000 13 H 3.527465 1.015415 0.000000 14 H 5.176871 1.014476 1.655682 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9145685 1.2236904 1.1432171 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9163460605 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9114309485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045031 0.141487 -0.543791 2 N 2 1.830 1.100 2.918059 -0.257728 0.519447 3 O 3 1.750 1.100 1.450741 -0.407277 0.592512 4 S 4 2.018 1.100 -1.501527 0.198974 -0.705747 5 C 5 1.925 1.100 -1.851015 -1.321895 0.208785 6 H 6 1.443 1.100 -2.049373 -2.103210 -0.531093 7 H 7 1.443 1.100 -0.984361 -1.608242 0.808231 8 H 8 1.443 1.100 -2.728768 -1.196817 0.846709 9 H 9 1.443 1.100 2.056764 -0.485282 -1.432602 10 H 10 1.443 1.100 1.861498 1.201912 -0.715079 11 H 11 1.443 1.100 3.103334 0.569530 1.094456 12 N 12 1.830 1.100 -1.253947 1.278108 0.612690 13 H 13 1.443 1.100 -0.270394 1.517691 0.692014 14 H 14 1.443 1.100 -1.795365 2.124950 0.475254 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724442720 A.U. after 8 cycles Convg = 0.5075D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028358 -0.000573874 -0.000180431 2 7 0.000276843 0.000329960 -0.000007997 3 8 0.000304242 0.000703408 0.000668071 4 16 -0.000805578 0.000282042 -0.000156672 5 6 -0.000259326 -0.000062060 -0.000412064 6 1 -0.000070215 -0.000021385 -0.000085936 7 1 0.000058813 -0.000057188 -0.000035611 8 1 -0.000036132 -0.000001116 0.000036409 9 1 -0.000021191 -0.000091424 0.000044538 10 1 0.000012128 -0.000063536 -0.000080943 11 1 0.000029517 0.000031182 -0.000074303 12 7 0.000400357 -0.000390186 0.000231915 13 1 0.000017118 -0.000062729 0.000013080 14 1 0.000065065 -0.000023093 0.000039943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805578 RMS 0.000267495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001392 Magnitude of corrector gradient = 0.0017370298 Magnitude of analytic gradient = 0.0017335665 Magnitude of difference = 0.0001536363 Angle between gradients (degrees)= 5.0731 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000839684 Current lowest Hessian eigenvalue = 0.0000185390 Pt200 Step number 13 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045022 0.141433 -0.543837 2 7 0 2.918064 -0.257707 0.519449 3 8 0 1.450727 -0.407209 0.592603 4 16 0 -1.501497 0.198962 -0.705766 5 6 0 -1.851053 -1.321874 0.208808 6 1 0 -2.048339 -2.103434 -0.531012 7 1 0 -0.984680 -1.607626 0.808921 8 1 0 -2.729317 -1.197247 0.846059 9 1 0 2.056749 -0.485311 -1.432669 10 1 0 1.861546 1.201884 -0.715137 11 1 0 3.103332 0.569507 1.094494 12 7 0 -1.253953 1.278117 0.612698 13 1 0 -0.270450 1.517835 0.692022 14 1 0 -1.795453 2.124882 0.475211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432512 0.000000 3 O 1.394881 1.476747 0.000000 4 S 3.550681 4.608928 3.281590 0.000000 5 C 4.229320 4.896266 3.447558 1.808750 0.000000 6 H 4.668533 5.401420 4.047610 2.372888 1.094116 7 H 3.750768 4.139745 2.723784 2.413532 1.091967 8 H 5.149582 5.734311 4.261592 2.421797 1.092231 9 H 1.087643 2.145793 2.115440 3.695637 4.320324 10 H 1.089753 2.184225 2.113797 3.509416 4.583276 11 H 1.996847 1.024346 1.984182 4.958094 5.376588 12 N 3.675984 4.446703 3.186851 1.721686 2.698075 13 H 2.963654 3.653622 2.584208 2.282261 3.285688 14 H 4.440921 5.281660 4.118611 2.278220 3.457483 6 7 8 9 10 6 H 0.000000 7 H 1.781184 0.000000 8 H 1.783600 1.792637 0.000000 9 H 4.503671 3.941396 5.348446 0.000000 10 H 5.123107 4.279848 5.410100 1.843795 0.000000 11 H 6.027156 4.640400 6.099422 2.931643 2.284010 12 N 3.657049 2.904914 2.891122 4.272463 3.387519 13 H 4.215482 3.208161 3.666255 3.734000 2.573971 14 H 4.353744 3.834101 3.470760 5.029172 3.955060 11 12 13 14 11 H 0.000000 12 N 4.440742 0.000000 13 H 3.527566 1.015398 0.000000 14 H 5.176949 1.014464 1.655641 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9144658 1.2236852 1.1432261 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9145146956 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9095996735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045022 0.141433 -0.543837 2 N 2 1.830 1.100 2.918064 -0.257707 0.519449 3 O 3 1.750 1.100 1.450727 -0.407209 0.592603 4 S 4 2.018 1.100 -1.501497 0.198962 -0.705766 5 C 5 1.925 1.100 -1.851053 -1.321874 0.208808 6 H 6 1.443 1.100 -2.048339 -2.103434 -0.531012 7 H 7 1.443 1.100 -0.984680 -1.607626 0.808921 8 H 8 1.443 1.100 -2.729317 -1.197247 0.846059 9 H 9 1.443 1.100 2.056749 -0.485311 -1.432669 10 H 10 1.443 1.100 1.861546 1.201884 -0.715137 11 H 11 1.443 1.100 3.103332 0.569507 1.094494 12 N 12 1.830 1.100 -1.253953 1.278117 0.612698 13 H 13 1.443 1.100 -0.270450 1.517835 0.692022 14 H 14 1.443 1.100 -1.795453 2.124882 0.475211 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724442606 A.U. after 7 cycles Convg = 0.5162D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027082 -0.000547666 -0.000121017 2 7 0.000254007 0.000308293 -0.000018080 3 8 0.000326926 0.000705824 0.000615794 4 16 -0.000802482 0.000283937 -0.000139976 5 6 -0.000226399 -0.000046667 -0.000404491 6 1 -0.000082688 -0.000045893 -0.000116049 7 1 0.000064731 -0.000059839 -0.000028480 8 1 -0.000054138 0.000011710 0.000046771 9 1 -0.000024172 -0.000102538 0.000057066 10 1 0.000010096 -0.000076466 -0.000082434 11 1 0.000036448 0.000048160 -0.000081782 12 7 0.000376323 -0.000400684 0.000220522 13 1 0.000034646 -0.000066756 0.000008136 14 1 0.000059618 -0.000011414 0.000044019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802482 RMS 0.000260793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000102 Magnitude of corrector gradient = 0.0016751574 Magnitude of analytic gradient = 0.0016901311 Magnitude of difference = 0.0001774476 Angle between gradients (degrees)= 6.0236 Pt200 Step number 14 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045028 0.141573 -0.543677 2 7 0 2.918060 -0.257738 0.519446 3 8 0 1.450768 -0.407263 0.592472 4 16 0 -1.501552 0.198983 -0.705736 5 6 0 -1.850995 -1.321877 0.208803 6 1 0 -2.050351 -2.103080 -0.531461 7 1 0 -0.983639 -1.608829 0.807659 8 1 0 -2.728437 -1.196385 0.847630 9 1 0 2.056859 -0.484892 -1.432546 10 1 0 1.861437 1.201948 -0.714722 11 1 0 3.103213 0.569273 1.094620 12 7 0 -1.253984 1.278102 0.612667 13 1 0 -0.270514 1.517841 0.692006 14 1 0 -1.795427 2.124858 0.475129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432433 0.000000 3 O 1.394705 1.476698 0.000000 4 S 3.550746 4.608974 3.281627 0.000000 5 C 4.229292 4.896200 3.447515 1.808731 0.000000 6 H 4.670198 5.403221 4.049302 2.372983 1.094537 7 H 3.750046 4.139054 2.723307 2.413873 1.092372 8 H 5.148965 5.733384 4.260701 2.421827 1.092590 9 H 1.087514 2.145586 2.115200 3.695704 4.320404 10 H 1.089660 2.184104 2.113520 3.509376 4.583093 11 H 1.996672 1.024234 1.984024 4.958050 5.376365 12 N 3.675910 4.446735 3.186934 1.721619 2.698039 13 H 2.963573 3.653692 2.584327 2.282219 3.285636 14 H 4.440774 5.281636 4.118639 2.278112 3.457455 6 7 8 9 10 6 H 0.000000 7 H 1.781966 0.000000 8 H 1.784318 1.793328 0.000000 9 H 4.505514 3.940353 5.348316 0.000000 10 H 5.124342 4.279319 5.409241 1.843608 0.000000 11 H 6.028667 4.639918 6.098089 2.931330 2.283858 12 N 3.657269 2.906110 2.890035 4.272321 3.387272 13 H 4.216131 3.209048 3.665055 3.733809 2.573691 14 H 4.353581 3.835360 3.469859 5.028928 3.954764 11 12 13 14 11 H 0.000000 12 N 4.440708 0.000000 13 H 3.527594 1.015374 0.000000 14 H 5.176899 1.014432 1.655555 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9147524 1.2236844 1.1432057 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9179901533 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9130747047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045028 0.141573 -0.543677 2 N 2 1.830 1.100 2.918060 -0.257738 0.519446 3 O 3 1.750 1.100 1.450768 -0.407263 0.592472 4 S 4 2.018 1.100 -1.501552 0.198983 -0.705736 5 C 5 1.925 1.100 -1.850995 -1.321877 0.208803 6 H 6 1.443 1.100 -2.050351 -2.103080 -0.531461 7 H 7 1.443 1.100 -0.983639 -1.608829 0.807659 8 H 8 1.443 1.100 -2.728437 -1.196385 0.847630 9 H 9 1.443 1.100 2.056859 -0.484892 -1.432546 10 H 10 1.443 1.100 1.861437 1.201948 -0.714722 11 H 11 1.443 1.100 3.103213 0.569273 1.094620 12 N 12 1.830 1.100 -1.253984 1.278102 0.612667 13 H 13 1.443 1.100 -0.270514 1.517841 0.692006 14 H 14 1.443 1.100 -1.795427 2.124858 0.475129 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724442429 A.U. after 8 cycles Convg = 0.7300D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042076 -0.000504289 -0.000178141 2 7 0.000287571 0.000241130 -0.000020811 3 8 0.000254530 0.000642110 0.000717120 4 16 -0.000806382 0.000272440 -0.000162616 5 6 -0.000252590 -0.000240391 -0.000337041 6 1 -0.000031694 0.000133080 0.000096957 7 1 -0.000162118 -0.000001961 -0.000170672 8 1 0.000141348 -0.000043670 -0.000091804 9 1 -0.000026278 -0.000151571 -0.000022139 10 1 0.000010387 -0.000008811 -0.000099892 11 1 0.000061885 0.000116392 -0.000027295 12 7 0.000384410 -0.000400553 0.000239350 13 1 0.000057271 -0.000065690 0.000012456 14 1 0.000039584 0.000011785 0.000044527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806382 RMS 0.000265014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002944 Magnitude of corrector gradient = 0.0016719152 Magnitude of analytic gradient = 0.0017174891 Magnitude of difference = 0.0003835855 Angle between gradients (degrees)= 12.9051 Pt200 Step number 15 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045028 0.141438 -0.543865 2 7 0 2.918060 -0.257717 0.519454 3 8 0 1.450723 -0.407259 0.592580 4 16 0 -1.501493 0.198960 -0.705762 5 6 0 -1.851042 -1.321884 0.208805 6 1 0 -2.048115 -2.103447 -0.530824 7 1 0 -0.984962 -1.607478 0.809052 8 1 0 -2.729324 -1.197331 0.845762 9 1 0 2.056712 -0.485445 -1.432690 10 1 0 1.861551 1.201920 -0.715247 11 1 0 3.103388 0.569629 1.094434 12 7 0 -1.253951 1.278129 0.612695 13 1 0 -0.270401 1.517759 0.692001 14 1 0 -1.795424 2.124954 0.475270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432535 0.000000 3 O 1.394910 1.476749 0.000000 4 S 3.550681 4.608922 3.281581 0.000000 5 C 4.229325 4.896253 3.447532 1.808752 0.000000 6 H 4.668351 5.401176 4.047340 2.372862 1.093952 7 H 3.750991 4.139964 2.723958 2.413439 1.091767 8 H 5.149544 5.734309 4.261585 2.421657 1.092065 9 H 1.087718 2.145844 2.115433 3.695627 4.320264 10 H 1.089797 2.184317 2.113918 3.509429 4.583319 11 H 1.996872 1.024427 1.984306 4.958129 5.376667 12 N 3.675998 4.446706 3.186880 1.721689 2.698094 13 H 2.963584 3.653542 2.584153 2.282227 3.285647 14 H 4.440950 5.281667 4.118657 2.278307 3.457569 6 7 8 9 10 6 H 0.000000 7 H 1.780885 0.000000 8 H 1.783278 1.792308 0.000000 9 H 4.503432 3.941592 5.348296 0.000000 10 H 5.122983 4.280052 5.410110 1.843913 0.000000 11 H 6.027005 4.640673 6.099551 2.931735 2.284053 12 N 3.656965 2.904762 2.891185 4.272504 3.387565 13 H 4.215294 3.208022 3.666287 3.733978 2.573970 14 H 4.353786 3.833967 3.470880 5.029259 3.955097 11 12 13 14 11 H 0.000000 12 N 4.440772 0.000000 13 H 3.527514 1.015423 0.000000 14 H 5.176945 1.014490 1.655703 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9144036 1.2236908 1.1432260 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9143951458 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9094802678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045028 0.141438 -0.543865 2 N 2 1.830 1.100 2.918060 -0.257717 0.519454 3 O 3 1.750 1.100 1.450723 -0.407259 0.592580 4 S 4 2.018 1.100 -1.501493 0.198960 -0.705762 5 C 5 1.925 1.100 -1.851042 -1.321884 0.208805 6 H 6 1.443 1.100 -2.048115 -2.103447 -0.530824 7 H 7 1.443 1.100 -0.984962 -1.607478 0.809052 8 H 8 1.443 1.100 -2.729324 -1.197331 0.845762 9 H 9 1.443 1.100 2.056712 -0.485445 -1.432690 10 H 10 1.443 1.100 1.861551 1.201920 -0.715247 11 H 11 1.443 1.100 3.103388 0.569629 1.094434 12 N 12 1.830 1.100 -1.253951 1.278129 0.612695 13 H 13 1.443 1.100 -0.270401 1.517759 0.692001 14 H 14 1.443 1.100 -1.795424 2.124954 0.475270 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724442324 A.U. after 8 cycles Convg = 0.9008D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019936 -0.000591975 -0.000150810 2 7 0.000260352 0.000369021 -0.000005032 3 8 0.000340861 0.000735783 0.000610977 4 16 -0.000802451 0.000286631 -0.000146415 5 6 -0.000239043 0.000038845 -0.000449202 6 1 -0.000097271 -0.000116031 -0.000199554 7 1 0.000178084 -0.000087943 0.000039059 8 1 -0.000144689 0.000029456 0.000113179 9 1 -0.000020327 -0.000062620 0.000092463 10 1 0.000013216 -0.000106525 -0.000071198 11 1 0.000016189 -0.000007806 -0.000106961 12 7 0.000392058 -0.000388737 0.000222793 13 1 0.000010712 -0.000065037 0.000010427 14 1 0.000072373 -0.000033061 0.000040277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802451 RMS 0.000274418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005602 Magnitude of corrector gradient = 0.0017313091 Magnitude of analytic gradient = 0.0017784294 Magnitude of difference = 0.0004401280 Angle between gradients (degrees)= 14.3260 Pt200 Step number 16 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045011 0.141486 -0.543750 2 7 0 2.918033 -0.257737 0.519431 3 8 0 1.450732 -0.407275 0.592466 4 16 0 -1.501486 0.198964 -0.705735 5 6 0 -1.851005 -1.321868 0.208819 6 1 0 -2.049881 -2.103152 -0.531445 7 1 0 -0.983794 -1.608595 0.807967 8 1 0 -2.728691 -1.196597 0.847315 9 1 0 2.056849 -0.485066 -1.432569 10 1 0 1.861435 1.201853 -0.714907 11 1 0 3.103176 0.569308 1.094554 12 7 0 -1.253988 1.278120 0.612661 13 1 0 -0.270514 1.517776 0.692118 14 1 0 -1.795344 2.124905 0.475054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432445 0.000000 3 O 1.394738 1.476708 0.000000 4 S 3.550660 4.608878 3.281531 0.000000 5 C 4.229268 4.896180 3.447483 1.808730 0.000000 6 H 4.669764 5.402783 4.048885 2.372942 1.094508 7 H 3.750144 4.139120 2.723330 2.413829 1.092358 8 H 5.149152 5.733625 4.260933 2.421898 1.092567 9 H 1.087522 2.145604 2.115230 3.695665 4.320384 10 H 1.089667 2.184123 2.113574 3.509289 4.583083 11 H 1.996694 1.024231 1.984031 4.957934 5.376336 12 N 3.675952 4.446718 3.186922 1.721628 2.698047 13 H 2.963647 3.653642 2.584268 2.282225 3.285592 14 H 4.440748 5.281560 4.118583 2.278127 3.457488 6 7 8 9 10 6 H 0.000000 7 H 1.781896 0.000000 8 H 1.784266 1.793309 0.000000 9 H 4.505048 3.940536 5.348415 0.000000 10 H 5.123974 4.279380 5.409469 1.843616 0.000000 11 H 6.028260 4.639905 6.098379 2.931357 2.283897 12 N 3.657243 2.905903 2.890335 4.272404 3.387346 13 H 4.215967 3.208798 3.665316 3.733938 2.573856 14 H 4.353653 3.835162 3.470171 5.028953 3.954752 11 12 13 14 11 H 0.000000 12 N 4.440666 0.000000 13 H 3.527511 1.015366 0.000000 14 H 5.176791 1.014419 1.655545 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9146704 1.2237152 1.1432375 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9186927612 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9137773340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045011 0.141486 -0.543750 2 N 2 1.830 1.100 2.918033 -0.257737 0.519431 3 O 3 1.750 1.100 1.450732 -0.407275 0.592466 4 S 4 2.018 1.100 -1.501486 0.198964 -0.705735 5 C 5 1.925 1.100 -1.851005 -1.321868 0.208819 6 H 6 1.443 1.100 -2.049881 -2.103152 -0.531445 7 H 7 1.443 1.100 -0.983794 -1.608595 0.807967 8 H 8 1.443 1.100 -2.728691 -1.196597 0.847315 9 H 9 1.443 1.100 2.056849 -0.485066 -1.432569 10 H 10 1.443 1.100 1.861435 1.201853 -0.714907 11 H 11 1.443 1.100 3.103176 0.569308 1.094554 12 N 12 1.830 1.100 -1.253988 1.278120 0.612661 13 H 13 1.443 1.100 -0.270514 1.517776 0.692118 14 H 14 1.443 1.100 -1.795344 2.124905 0.475054 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724442353 A.U. after 8 cycles Convg = 0.7347D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040714 -0.000513092 -0.000159915 2 7 0.000278109 0.000238032 -0.000028254 3 8 0.000267660 0.000654414 0.000697664 4 16 -0.000808793 0.000276729 -0.000156016 5 6 -0.000238606 -0.000234301 -0.000341674 6 1 -0.000037497 0.000119244 0.000082083 7 1 -0.000155812 -0.000003408 -0.000163203 8 1 0.000130155 -0.000034902 -0.000082936 9 1 -0.000025995 -0.000148974 -0.000016269 10 1 0.000008641 -0.000014496 -0.000095639 11 1 0.000061302 0.000119536 -0.000028116 12 7 0.000382585 -0.000413804 0.000239219 13 1 0.000064379 -0.000064677 0.000011245 14 1 0.000033159 0.000019700 0.000041811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808793 RMS 0.000264207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000004715 Magnitude of corrector gradient = 0.0016844558 Magnitude of analytic gradient = 0.0017122542 Magnitude of difference = 0.0003643057 Angle between gradients (degrees)= 12.2783 Pt200 Step number 17 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045028 0.141509 -0.543789 2 7 0 2.918048 -0.257739 0.519449 3 8 0 1.450729 -0.407297 0.592499 4 16 0 -1.501508 0.198967 -0.705746 5 6 0 -1.851007 -1.321886 0.208808 6 1 0 -2.049189 -2.103251 -0.531048 7 1 0 -0.984410 -1.608128 0.808374 8 1 0 -2.728844 -1.196871 0.846610 9 1 0 2.056775 -0.485220 -1.432634 10 1 0 1.861497 1.201946 -0.715035 11 1 0 3.103311 0.569494 1.094501 12 7 0 -1.253967 1.278128 0.612680 13 1 0 -0.270426 1.517751 0.692008 14 1 0 -1.795408 2.124949 0.475220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432493 0.000000 3 O 1.394823 1.476730 0.000000 4 S 3.550697 4.608921 3.281569 0.000000 5 C 4.229305 4.896202 3.447485 1.808744 0.000000 6 H 4.669232 5.402120 4.048214 2.372905 1.094164 7 H 3.750610 4.139590 2.723692 2.413616 1.091972 8 H 5.149207 5.733794 4.261083 2.421679 1.092254 9 H 1.087645 2.145732 2.115307 3.695653 4.320313 10 H 1.089741 2.184246 2.113774 3.509395 4.583220 11 H 1.996779 1.024364 1.984227 4.958077 5.376526 12 N 3.675961 4.446716 3.186917 1.721660 2.698081 13 H 2.963540 3.653561 2.584199 2.282207 3.285613 14 H 4.440875 5.281650 4.118668 2.278259 3.457562 6 7 8 9 10 6 H 0.000000 7 H 1.781278 0.000000 8 H 1.783647 1.792664 0.000000 9 H 4.504423 3.941046 5.348229 0.000000 10 H 5.123636 4.279776 5.409648 1.843804 0.000000 11 H 6.027788 4.640406 6.098814 2.931564 2.283970 12 N 3.657077 2.905414 2.890607 4.272437 3.387439 13 H 4.215627 3.208494 3.665637 3.733880 2.573830 14 H 4.353694 3.834654 3.470406 5.029136 3.954946 11 12 13 14 11 H 0.000000 12 N 4.440741 0.000000 13 H 3.527505 1.015413 0.000000 14 H 5.176910 1.014475 1.655674 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9145317 1.2237009 1.1432242 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9164760973 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9115609946 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045028 0.141509 -0.543789 2 N 2 1.830 1.100 2.918048 -0.257739 0.519449 3 O 3 1.750 1.100 1.450729 -0.407297 0.592499 4 S 4 2.018 1.100 -1.501508 0.198967 -0.705746 5 C 5 1.925 1.100 -1.851007 -1.321886 0.208808 6 H 6 1.443 1.100 -2.049189 -2.103251 -0.531048 7 H 7 1.443 1.100 -0.984410 -1.608128 0.808374 8 H 8 1.443 1.100 -2.728844 -1.196871 0.846610 9 H 9 1.443 1.100 2.056775 -0.485220 -1.432634 10 H 10 1.443 1.100 1.861497 1.201946 -0.715035 11 H 11 1.443 1.100 3.103311 0.569494 1.094501 12 N 12 1.830 1.100 -1.253967 1.278128 0.612680 13 H 13 1.443 1.100 -0.270426 1.517751 0.692008 14 H 14 1.443 1.100 -1.795408 2.124949 0.475220 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724442430 A.U. after 8 cycles Convg = 0.4665D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027909 -0.000571448 -0.000174528 2 7 0.000274802 0.000329990 -0.000008456 3 8 0.000307165 0.000704371 0.000661409 4 16 -0.000805407 0.000282119 -0.000155490 5 6 -0.000254953 -0.000058042 -0.000412782 6 1 -0.000072112 -0.000026227 -0.000092020 7 1 0.000062874 -0.000058428 -0.000032875 8 1 -0.000041780 0.000001132 0.000040189 9 1 -0.000021459 -0.000091023 0.000048063 10 1 0.000012177 -0.000067141 -0.000080700 11 1 0.000029713 0.000030879 -0.000076619 12 7 0.000397498 -0.000390755 0.000230910 13 1 0.000019362 -0.000063397 0.000012519 14 1 0.000064210 -0.000022029 0.000040380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805407 RMS 0.000266920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001364 Magnitude of corrector gradient = 0.0017304824 Magnitude of analytic gradient = 0.0017298361 Magnitude of difference = 0.0001612747 Angle between gradients (degrees)= 5.3426 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000650677 Current lowest Hessian eigenvalue = 0.0000187609 Pt200 Step number 18 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045020 0.141471 -0.543814 2 7 0 2.918048 -0.257725 0.519447 3 8 0 1.450718 -0.407249 0.592553 4 16 0 -1.501483 0.198958 -0.705757 5 6 0 -1.851032 -1.321869 0.208827 6 1 0 -2.048609 -2.103383 -0.531056 7 1 0 -0.984520 -1.607792 0.808769 8 1 0 -2.729187 -1.197114 0.846293 9 1 0 2.056780 -0.485205 -1.432670 10 1 0 1.861519 1.201914 -0.715047 11 1 0 3.103284 0.569442 1.094541 12 7 0 -1.253974 1.278133 0.612683 13 1 0 -0.270479 1.517857 0.692030 14 1 0 -1.795462 2.124894 0.475164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432501 0.000000 3 O 1.394854 1.476739 0.000000 4 S 3.550663 4.608897 3.281552 0.000000 5 C 4.229308 4.896223 3.447510 1.808746 0.000000 6 H 4.668761 5.401637 4.047796 2.372897 1.094179 7 H 3.750669 4.139616 2.723681 2.413584 1.092028 8 H 5.149491 5.734155 4.261440 2.421804 1.092284 9 H 1.087625 2.145761 2.115400 3.695634 4.320360 10 H 1.089740 2.184211 2.113761 3.509386 4.583237 11 H 1.996819 1.024329 1.984161 4.958045 5.376503 12 N 3.675982 4.446720 3.186891 1.721675 2.698072 13 H 2.963660 3.653653 2.584270 2.282252 3.285677 14 H 4.440899 5.281667 4.118642 2.278207 3.457485 6 7 8 9 10 6 H 0.000000 7 H 1.781299 0.000000 8 H 1.783705 1.792742 0.000000 9 H 4.503956 3.941289 5.348454 0.000000 10 H 5.123274 4.279767 5.409963 1.843768 0.000000 11 H 6.027317 4.640275 6.099185 2.931594 2.283990 12 N 3.657081 2.905102 2.890965 4.272460 3.387472 13 H 4.215574 3.208296 3.666075 3.733998 2.573927 14 H 4.353722 3.834301 3.470636 5.029137 3.954997 11 12 13 14 11 H 0.000000 12 N 4.440735 0.000000 13 H 3.527575 1.015394 0.000000 14 H 5.176946 1.014458 1.655626 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9144824 1.2237007 1.1432331 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9156072883 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9106921921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045020 0.141471 -0.543814 2 N 2 1.830 1.100 2.918048 -0.257725 0.519447 3 O 3 1.750 1.100 1.450718 -0.407249 0.592553 4 S 4 2.018 1.100 -1.501483 0.198958 -0.705757 5 C 5 1.925 1.100 -1.851032 -1.321869 0.208827 6 H 6 1.443 1.100 -2.048609 -2.103383 -0.531056 7 H 7 1.443 1.100 -0.984520 -1.607792 0.808769 8 H 8 1.443 1.100 -2.729187 -1.197114 0.846293 9 H 9 1.443 1.100 2.056780 -0.485205 -1.432670 10 H 10 1.443 1.100 1.861519 1.201914 -0.715047 11 H 11 1.443 1.100 3.103284 0.569442 1.094541 12 N 12 1.830 1.100 -1.253974 1.278133 0.612683 13 H 13 1.443 1.100 -0.270479 1.517857 0.692030 14 H 14 1.443 1.100 -1.795462 2.124894 0.475164 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724442369 A.U. after 7 cycles Convg = 0.3836D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029301 -0.000543425 -0.000130589 2 7 0.000259287 0.000298838 -0.000019008 3 8 0.000316409 0.000697492 0.000631559 4 16 -0.000803911 0.000282683 -0.000143667 5 6 -0.000229714 -0.000076292 -0.000395234 6 1 -0.000075143 -0.000019276 -0.000084108 7 1 0.000030532 -0.000051042 -0.000049628 8 1 -0.000025169 0.000003861 0.000026519 9 1 -0.000024305 -0.000108947 0.000045304 10 1 0.000010088 -0.000066585 -0.000084388 11 1 0.000039941 0.000058142 -0.000073235 12 7 0.000378509 -0.000401900 0.000224102 13 1 0.000038446 -0.000066282 0.000008872 14 1 0.000055729 -0.000007266 0.000043500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803911 RMS 0.000260045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000168 Magnitude of corrector gradient = 0.0016797192 Magnitude of analytic gradient = 0.0016852846 Magnitude of difference = 0.0000958599 Angle between gradients (degrees)= 3.2593 Pt200 Step number 19 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045026 0.141582 -0.543696 2 7 0 2.918047 -0.257749 0.519447 3 8 0 1.450749 -0.407291 0.592460 4 16 0 -1.501528 0.198975 -0.705736 5 6 0 -1.850988 -1.321873 0.208822 6 1 0 -2.050045 -2.103130 -0.531348 7 1 0 -0.983805 -1.608642 0.807866 8 1 0 -2.728540 -1.196495 0.847400 9 1 0 2.056854 -0.484899 -1.432587 10 1 0 1.861445 1.201977 -0.714742 11 1 0 3.103210 0.569283 1.094634 12 7 0 -1.253995 1.278123 0.612662 13 1 0 -0.270518 1.517865 0.692002 14 1 0 -1.795455 2.124877 0.475122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432447 0.000000 3 O 1.394732 1.476705 0.000000 4 S 3.550719 4.608939 3.281587 0.000000 5 C 4.229292 4.896176 3.447478 1.808734 0.000000 6 H 4.669956 5.402920 4.048996 2.372966 1.094457 7 H 3.750177 4.139149 2.723362 2.413816 1.092289 8 H 5.149032 5.733476 4.260786 2.421802 1.092519 9 H 1.087541 2.145620 2.115230 3.695684 4.320415 10 H 1.089677 2.184131 2.113573 3.509371 4.583116 11 H 1.996699 1.024259 1.984062 4.958032 5.376357 12 N 3.675926 4.446744 3.186953 1.721629 2.698048 13 H 2.963587 3.653701 2.584356 2.282220 3.285644 14 H 4.440805 5.281664 4.118675 2.278139 3.457469 6 7 8 9 10 6 H 0.000000 7 H 1.781818 0.000000 8 H 1.784177 1.793189 0.000000 9 H 4.505278 3.940563 5.348337 0.000000 10 H 5.124170 4.279412 5.409336 1.843648 0.000000 11 H 6.028403 4.639967 6.098230 2.931383 2.283883 12 N 3.657228 2.905946 2.890176 4.272354 3.387295 13 H 4.216029 3.208933 3.665210 3.733846 2.573710 14 H 4.353601 3.835188 3.469979 5.028973 3.954800 11 12 13 14 11 H 0.000000 12 N 4.440720 0.000000 13 H 3.527600 1.015381 0.000000 14 H 5.176928 1.014440 1.655576 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9146825 1.2236975 1.1432154 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9179092285 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9129938486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045026 0.141582 -0.543696 2 N 2 1.830 1.100 2.918047 -0.257749 0.519447 3 O 3 1.750 1.100 1.450749 -0.407291 0.592460 4 S 4 2.018 1.100 -1.501528 0.198975 -0.705736 5 C 5 1.925 1.100 -1.850988 -1.321873 0.208822 6 H 6 1.443 1.100 -2.050045 -2.103130 -0.531348 7 H 7 1.443 1.100 -0.983805 -1.608642 0.807866 8 H 8 1.443 1.100 -2.728540 -1.196495 0.847400 9 H 9 1.443 1.100 2.056854 -0.484899 -1.432587 10 H 10 1.443 1.100 1.861445 1.201977 -0.714742 11 H 11 1.443 1.100 3.103210 0.569283 1.094634 12 N 12 1.830 1.100 -1.253995 1.278123 0.612662 13 H 13 1.443 1.100 -0.270518 1.517865 0.692002 14 H 14 1.443 1.100 -1.795455 2.124877 0.475122 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724442254 A.U. after 7 cycles Convg = 0.9375D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039190 -0.000516255 -0.000174061 2 7 0.000283825 0.000258030 -0.000018784 3 8 0.000266546 0.000654673 0.000703112 4 16 -0.000806298 0.000274480 -0.000160505 5 6 -0.000251454 -0.000202003 -0.000351858 6 1 -0.000040707 0.000099083 0.000056536 7 1 -0.000115594 -0.000013703 -0.000142116 8 1 0.000102931 -0.000033901 -0.000064303 9 1 -0.000025480 -0.000139987 -0.000007228 10 1 0.000010661 -0.000021371 -0.000096172 11 1 0.000055774 0.000099934 -0.000037796 12 7 0.000385819 -0.000398912 0.000237026 13 1 0.000050399 -0.000065461 0.000012179 14 1 0.000044389 0.000005393 0.000043970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806298 RMS 0.000262902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001297 Magnitude of corrector gradient = 0.0016797745 Magnitude of analytic gradient = 0.0017037965 Magnitude of difference = 0.0002719107 Angle between gradients (degrees)= 9.1829 Pt200 Step number 20 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045026 0.141478 -0.543840 2 7 0 2.918049 -0.257731 0.519454 3 8 0 1.450715 -0.407279 0.592552 4 16 0 -1.501483 0.198956 -0.705759 5 6 0 -1.851028 -1.321876 0.208826 6 1 0 -2.048243 -2.103433 -0.530858 7 1 0 -0.984839 -1.607553 0.808994 8 1 0 -2.729271 -1.197255 0.845918 9 1 0 2.056742 -0.485312 -1.432702 10 1 0 1.861538 1.201957 -0.715137 11 1 0 3.103344 0.569548 1.094501 12 7 0 -1.253971 1.278144 0.612684 13 1 0 -0.270440 1.517823 0.691993 14 1 0 -1.795469 2.124939 0.475228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432526 0.000000 3 O 1.394893 1.476746 0.000000 4 S 3.550669 4.608902 3.281555 0.000000 5 C 4.229320 4.896222 3.447498 1.808750 0.000000 6 H 4.668474 5.401281 4.047431 2.372875 1.094010 7 H 3.750913 4.139853 2.723862 2.413478 1.091832 8 H 5.149519 5.734240 4.261518 2.421687 1.092121 9 H 1.087695 2.145823 2.115423 3.695624 4.320315 10 H 1.089782 2.184289 2.113874 3.509417 4.583294 11 H 1.996857 1.024404 1.984270 4.958095 5.376589 12 N 3.675995 4.446724 3.186908 1.721685 2.698088 13 H 2.963611 3.653604 2.584237 2.282233 3.285666 14 H 4.440948 5.281697 4.118689 2.278281 3.457541 6 7 8 9 10 6 H 0.000000 7 H 1.780992 0.000000 8 H 1.783387 1.792415 0.000000 9 H 4.503615 3.941553 5.348355 0.000000 10 H 5.123080 4.279974 5.410049 1.843876 0.000000 11 H 6.027061 4.640530 6.099408 2.931699 2.284034 12 N 3.656996 2.904860 2.891108 4.272494 3.387522 13 H 4.215382 3.208120 3.666224 3.733987 2.573929 14 H 4.353761 3.834060 3.470789 5.029228 3.955068 11 12 13 14 11 H 0.000000 12 N 4.440771 0.000000 13 H 3.527556 1.015416 0.000000 14 H 5.176978 1.014483 1.655684 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9144106 1.2237004 1.1432305 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9149459344 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9100309948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045026 0.141478 -0.543840 2 N 2 1.830 1.100 2.918049 -0.257731 0.519454 3 O 3 1.750 1.100 1.450715 -0.407279 0.592552 4 S 4 2.018 1.100 -1.501483 0.198956 -0.705759 5 C 5 1.925 1.100 -1.851028 -1.321876 0.208826 6 H 6 1.443 1.100 -2.048243 -2.103433 -0.530858 7 H 7 1.443 1.100 -0.984839 -1.607553 0.808994 8 H 8 1.443 1.100 -2.729271 -1.197255 0.845918 9 H 9 1.443 1.100 2.056742 -0.485312 -1.432702 10 H 10 1.443 1.100 1.861538 1.201957 -0.715137 11 H 11 1.443 1.100 3.103344 0.569548 1.094501 12 N 12 1.830 1.100 -1.253971 1.278144 0.612684 13 H 13 1.443 1.100 -0.270440 1.517823 0.691993 14 H 14 1.443 1.100 -1.795469 2.124939 0.475228 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724442145 A.U. after 8 cycles Convg = 0.6853D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022392 -0.000578897 -0.000147274 2 7 0.000261098 0.000352041 -0.000007732 3 8 0.000333790 0.000725094 0.000617709 4 16 -0.000802855 0.000285297 -0.000146482 5 6 -0.000237830 0.000010125 -0.000435421 6 1 -0.000091408 -0.000091130 -0.000170074 7 1 0.000141432 -0.000078834 0.000016621 8 1 -0.000114563 0.000022456 0.000091224 9 1 -0.000021365 -0.000074312 0.000080485 10 1 0.000012614 -0.000096353 -0.000074886 11 1 0.000022123 0.000008117 -0.000098735 12 7 0.000388771 -0.000390615 0.000223063 13 1 0.000016907 -0.000065462 0.000010128 14 1 0.000068892 -0.000027526 0.000041373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802855 RMS 0.000269882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003351 Magnitude of corrector gradient = 0.0017168270 Magnitude of analytic gradient = 0.0017490325 Magnitude of difference = 0.0003518497 Angle between gradients (degrees)= 11.6047 Pt200 Step number 21 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045014 0.141529 -0.543735 2 7 0 2.918028 -0.257750 0.519436 3 8 0 1.450727 -0.407298 0.592450 4 16 0 -1.501484 0.198962 -0.705734 5 6 0 -1.850993 -1.321865 0.208836 6 1 0 -2.049822 -2.103166 -0.531383 7 1 0 -0.983829 -1.608544 0.808020 8 1 0 -2.728686 -1.196596 0.847282 9 1 0 2.056859 -0.484979 -1.432595 10 1 0 1.861436 1.201912 -0.714833 11 1 0 3.103169 0.569278 1.094605 12 7 0 -1.254002 1.278135 0.612654 13 1 0 -0.270533 1.517835 0.692082 14 1 0 -1.795402 2.124901 0.475052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432449 0.000000 3 O 1.394742 1.476708 0.000000 4 S 3.550660 4.608873 3.281521 0.000000 5 C 4.229274 4.896159 3.447455 1.808732 0.000000 6 H 4.669742 5.402713 4.048803 2.372945 1.094481 7 H 3.750185 4.139132 2.723330 2.413814 1.092328 8 H 5.149147 5.733610 4.260917 2.421873 1.092543 9 H 1.087532 2.145616 2.115240 3.695661 4.320415 10 H 1.089673 2.184129 2.113582 3.509305 4.583093 11 H 1.996702 1.024242 1.984043 4.957941 5.376312 12 N 3.675951 4.446736 3.186950 1.721630 2.698049 13 H 2.963650 3.653687 2.584337 2.282226 3.285617 14 H 4.440775 5.281610 4.118636 2.278132 3.457478 6 7 8 9 10 6 H 0.000000 7 H 1.781850 0.000000 8 H 1.784220 1.793256 0.000000 9 H 4.505058 3.940627 5.348428 0.000000 10 H 5.123976 4.279402 5.409460 1.843631 0.000000 11 H 6.028193 4.639891 6.098361 2.931376 2.283899 12 N 3.657232 2.905870 2.890335 4.272402 3.387328 13 H 4.215968 3.208813 3.665343 3.733935 2.573812 14 H 4.353641 3.835118 3.470146 5.028967 3.954769 11 12 13 14 11 H 0.000000 12 N 4.440686 0.000000 13 H 3.527555 1.015370 0.000000 14 H 5.176852 1.014426 1.655553 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9146465 1.2237191 1.1432370 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9186344312 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9137190247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045014 0.141529 -0.543735 2 N 2 1.830 1.100 2.918028 -0.257750 0.519436 3 O 3 1.750 1.100 1.450727 -0.407298 0.592450 4 S 4 2.018 1.100 -1.501484 0.198962 -0.705734 5 C 5 1.925 1.100 -1.850993 -1.321865 0.208836 6 H 6 1.443 1.100 -2.049822 -2.103166 -0.531383 7 H 7 1.443 1.100 -0.983829 -1.608544 0.808020 8 H 8 1.443 1.100 -2.728686 -1.196596 0.847282 9 H 9 1.443 1.100 2.056859 -0.484979 -1.432595 10 H 10 1.443 1.100 1.861436 1.201912 -0.714833 11 H 11 1.443 1.100 3.103169 0.569278 1.094605 12 N 12 1.830 1.100 -1.254002 1.278135 0.612654 13 H 13 1.443 1.100 -0.270533 1.517835 0.692082 14 H 14 1.443 1.100 -1.795402 2.124901 0.475052 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724442132 A.U. after 8 cycles Convg = 0.6301D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039881 -0.000514504 -0.000161418 2 7 0.000278560 0.000245230 -0.000025710 3 8 0.000269701 0.000656155 0.000695535 4 16 -0.000808171 0.000276435 -0.000156561 5 6 -0.000240333 -0.000219779 -0.000346297 6 1 -0.000040090 0.000108195 0.000068483 7 1 -0.000138375 -0.000007909 -0.000153357 8 1 0.000116558 -0.000032784 -0.000073514 9 1 -0.000025861 -0.000145118 -0.000011047 10 1 0.000009240 -0.000018922 -0.000095275 11 1 0.000059207 0.000112423 -0.000032573 12 7 0.000382660 -0.000409842 0.000237976 13 1 0.000060546 -0.000065054 0.000011276 14 1 0.000036478 0.000015476 0.000042482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808171 RMS 0.000263206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003453 Magnitude of corrector gradient = 0.0016821414 Magnitude of analytic gradient = 0.0017057726 Magnitude of difference = 0.0003222042 Angle between gradients (degrees)= 10.8854 Pt200 Step number 22 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045026 0.141526 -0.543791 2 7 0 2.918038 -0.257748 0.519450 3 8 0 1.450717 -0.407315 0.592487 4 16 0 -1.501490 0.198961 -0.705745 5 6 0 -1.851000 -1.321879 0.208828 6 1 0 -2.049008 -2.103288 -0.531002 7 1 0 -0.984467 -1.608017 0.808510 8 1 0 -2.728919 -1.196927 0.846505 9 1 0 2.056783 -0.485175 -1.432662 10 1 0 1.861497 1.201975 -0.715006 11 1 0 3.103292 0.569468 1.094536 12 7 0 -1.253983 1.278145 0.612672 13 1 0 -0.270451 1.517799 0.692003 14 1 0 -1.795445 2.124950 0.475194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432498 0.000000 3 O 1.394832 1.476731 0.000000 4 S 3.550676 4.608895 3.281540 0.000000 5 C 4.229304 4.896181 3.447457 1.808744 0.000000 6 H 4.669097 5.401945 4.048040 2.372901 1.094146 7 H 3.750660 4.139605 2.723688 2.413597 1.091958 8 H 5.149265 5.733860 4.261146 2.421686 1.092239 9 H 1.087651 2.145745 2.115327 3.695640 4.320340 10 H 1.089747 2.184251 2.113786 3.509388 4.583224 11 H 1.996792 1.024368 1.984228 4.958055 5.376494 12 N 3.675972 4.446731 3.186939 1.721663 2.698082 13 H 2.963571 3.653602 2.584258 2.282212 3.285630 14 H 4.440891 5.281679 4.118700 2.278259 3.457552 6 7 8 9 10 6 H 0.000000 7 H 1.781245 0.000000 8 H 1.783618 1.792638 0.000000 9 H 4.504309 3.941171 5.348283 0.000000 10 H 5.123541 4.279797 5.409710 1.843812 0.000000 11 H 6.027619 4.640369 6.098882 2.931583 2.283979 12 N 3.657068 2.905327 2.890691 4.272453 3.387439 13 H 4.215599 3.208445 3.665743 3.733916 2.573834 14 H 4.353702 3.834557 3.470463 5.029148 3.954957 11 12 13 14 11 H 0.000000 12 N 4.440750 0.000000 13 H 3.527536 1.015412 0.000000 14 H 5.176942 1.014475 1.655670 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9144957 1.2237104 1.1432307 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.9165574719 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.9116423833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045026 0.141526 -0.543791 2 N 2 1.830 1.100 2.918038 -0.257748 0.519450 3 O 3 1.750 1.100 1.450717 -0.407315 0.592487 4 S 4 2.018 1.100 -1.501490 0.198961 -0.705745 5 C 5 1.925 1.100 -1.851000 -1.321879 0.208828 6 H 6 1.443 1.100 -2.049008 -2.103288 -0.531002 7 H 7 1.443 1.100 -0.984467 -1.608017 0.808510 8 H 8 1.443 1.100 -2.728919 -1.196927 0.846505 9 H 9 1.443 1.100 2.056783 -0.485175 -1.432662 10 H 10 1.443 1.100 1.861497 1.201975 -0.715006 11 H 11 1.443 1.100 3.103292 0.569468 1.094536 12 N 12 1.830 1.100 -1.253983 1.278145 0.612672 13 H 13 1.443 1.100 -0.270451 1.517799 0.692003 14 H 14 1.443 1.100 -1.795445 2.124950 0.475194 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724442176 A.U. after 8 cycles Convg = 0.4535D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027279 -0.000570760 -0.000169233 2 7 0.000272665 0.000331489 -0.000008761 3 8 0.000310805 0.000706452 0.000654594 4 16 -0.000805258 0.000282451 -0.000154180 5 6 -0.000251196 -0.000051027 -0.000414784 6 1 -0.000074569 -0.000033556 -0.000100954 7 1 0.000070620 -0.000060533 -0.000027861 8 1 -0.000050059 0.000003932 0.000045906 9 1 -0.000021597 -0.000089613 0.000052296 10 1 0.000012217 -0.000071198 -0.000080116 11 1 0.000029294 0.000029196 -0.000079405 12 7 0.000395322 -0.000391206 0.000229813 13 1 0.000020490 -0.000063885 0.000012032 14 1 0.000063987 -0.000021744 0.000040651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805258 RMS 0.000266734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001455 Magnitude of corrector gradient = 0.0017262415 Magnitude of analytic gradient = 0.0017286371 Magnitude of difference = 0.0001789029 Angle between gradients (degrees)= 5.9360 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000559127 Current lowest Hessian eigenvalue = 0.0000183836 Pt200 Step number 23 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13017 NET REACTION COORDINATE UP TO THIS POINT = 10.43755 # OF POINTS ALONG THE PATH = 200 # OF STEPS = 23 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045415 0.134859 -0.545536 2 7 0 2.920900 -0.254622 0.519258 3 8 0 1.453547 -0.400921 0.598516 4 16 0 -1.505263 0.200267 -0.706433 5 6 0 -1.853957 -1.323206 0.204055 6 1 0 -2.060250 -2.100889 -0.538106 7 1 0 -0.983829 -1.615271 0.796615 8 1 0 -2.727137 -1.197401 0.848728 9 1 0 2.053395 -0.501271 -1.427731 10 1 0 1.863011 1.193765 -0.727339 11 1 0 3.109206 0.578213 1.085142 12 7 0 -1.249920 1.273912 0.615042 13 1 0 -0.265034 1.508213 0.693622 14 1 0 -1.787430 2.123747 0.481207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432465 0.000000 3 O 1.395070 1.476756 0.000000 4 S 3.554923 4.615210 3.289206 0.000000 5 C 4.230004 4.903109 3.456268 1.808741 0.000000 6 H 4.674945 5.416509 4.065534 2.373112 1.094600 7 H 3.747085 4.144297 2.730328 2.413964 1.092498 8 H 5.147440 5.735652 4.263227 2.421772 1.092646 9 H 1.087654 2.145732 2.115552 3.698172 4.313432 10 H 1.089773 2.184252 2.113900 3.511801 4.584592 11 H 1.996829 1.024352 1.984116 4.964465 5.387457 12 N 3.674726 4.443121 3.180263 1.721688 2.697924 13 H 2.959694 3.645294 2.570479 2.282333 3.283486 14 H 4.438533 5.275078 4.109944 2.278131 3.458717 6 7 8 9 10 6 H 0.000000 7 H 1.782130 0.000000 8 H 1.784471 1.793448 0.000000 9 H 4.502475 3.925995 5.340445 0.000000 10 H 5.126649 4.279908 5.410279 1.843893 0.000000 11 H 6.044485 4.652693 6.105047 2.931646 2.284074 12 N 3.657276 2.907086 2.888627 4.270373 3.390980 13 H 4.214922 3.206778 3.661469 3.730050 2.578097 14 H 4.354420 3.837383 3.471044 5.028588 3.956155 11 12 13 14 11 H 0.000000 12 N 4.439253 0.000000 13 H 3.521887 1.015417 0.000000 14 H 5.170150 1.014420 1.655804 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9197991 1.2209822 1.1417034 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.8247267927 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.8198129800 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045415 0.134859 -0.545536 2 N 2 1.830 1.100 2.920900 -0.254622 0.519258 3 O 3 1.750 1.100 1.453547 -0.400921 0.598516 4 S 4 2.018 1.100 -1.505263 0.200267 -0.706433 5 C 5 1.925 1.100 -1.853957 -1.323206 0.204055 6 H 6 1.443 1.100 -2.060250 -2.100889 -0.538106 7 H 7 1.443 1.100 -0.983829 -1.615271 0.796615 8 H 8 1.443 1.100 -2.727137 -1.197401 0.848728 9 H 9 1.443 1.100 2.053395 -0.501271 -1.427731 10 H 10 1.443 1.100 1.863011 1.193765 -0.727339 11 H 11 1.443 1.100 3.109206 0.578213 1.085142 12 N 12 1.830 1.100 -1.249920 1.273912 0.615042 13 H 13 1.443 1.100 -0.265034 1.508213 0.693622 14 H 14 1.443 1.100 -1.787430 2.123747 0.481207 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00672 SCF Done: E(RwB97XD) = -663.724504720 A.U. after 10 cycles Convg = 0.9523D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016198 -0.000529495 -0.000122280 2 7 0.000223378 0.000313906 -0.000009101 3 8 0.000279270 0.000721941 0.000556409 4 16 -0.000724442 0.000281916 -0.000130119 5 6 -0.000237112 -0.000279020 -0.000312108 6 1 -0.000020191 0.000162450 0.000130360 7 1 -0.000218838 0.000020029 -0.000193008 8 1 0.000172286 -0.000052968 -0.000118075 9 1 -0.000027126 -0.000089924 0.000070337 10 1 0.000014564 -0.000103471 -0.000076301 11 1 0.000040297 0.000039452 -0.000086557 12 7 0.000385464 -0.000420247 0.000246079 13 1 0.000063216 -0.000078507 0.000005905 14 1 0.000033036 0.000013938 0.000038461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724442 RMS 0.000259176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt201 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045390 0.134779 -0.545602 2 7 0 2.920811 -0.254605 0.519258 3 8 0 1.453426 -0.400800 0.598458 4 16 0 -1.505150 0.200266 -0.706427 5 6 0 -1.854037 -1.323243 0.203972 6 1 0 -2.058637 -2.101122 -0.537662 7 1 0 -0.985050 -1.614293 0.797600 8 1 0 -2.727804 -1.198123 0.847147 9 1 0 2.053340 -0.501506 -1.427686 10 1 0 1.863064 1.193636 -0.727566 11 1 0 3.109244 0.578336 1.084989 12 7 0 -1.249805 1.273814 0.615171 13 1 0 -0.264785 1.507808 0.693707 14 1 0 -1.787209 2.123804 0.481443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432449 0.000000 3 O 1.395042 1.476775 0.000000 4 S 3.554784 4.615013 3.288948 0.000000 5 C 4.230038 4.903118 3.456274 1.808763 0.000000 6 H 4.673581 5.414943 4.064043 2.373018 1.094065 7 H 3.747935 4.145115 2.731005 2.413550 1.091898 8 H 5.147792 5.736252 4.263831 2.421563 1.092153 9 H 1.087655 2.145707 2.115490 3.698047 4.313369 10 H 1.089739 2.184216 2.113851 3.511709 4.584678 11 H 1.996837 1.024377 1.984226 4.964347 5.387611 12 N 3.674658 4.442894 3.179948 1.721722 2.697941 13 H 2.959393 3.644798 2.569845 2.282224 3.283353 14 H 4.438452 5.274819 4.109627 2.278287 3.458841 6 7 8 9 10 6 H 0.000000 7 H 1.781155 0.000000 8 H 1.783505 1.792441 0.000000 9 H 4.501030 3.927086 5.340363 0.000000 10 H 5.125547 4.280461 5.410758 1.843876 0.000000 11 H 6.043135 4.653328 6.106022 2.931642 2.284057 12 N 3.656970 2.905949 2.889423 4.270339 3.391066 13 H 4.214089 3.205790 3.662249 3.729793 2.578073 14 H 4.354566 3.836246 3.471837 5.028602 3.956186 11 12 13 14 11 H 0.000000 12 N 4.439114 0.000000 13 H 3.521519 1.015473 0.000000 14 H 5.169913 1.014479 1.655984 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9199684 1.2210630 1.1417911 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.8343252685 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.8294120330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045390 0.134779 -0.545602 2 N 2 1.830 1.100 2.920811 -0.254605 0.519258 3 O 3 1.750 1.100 1.453426 -0.400800 0.598458 4 S 4 2.018 1.100 -1.505150 0.200266 -0.706427 5 C 5 1.925 1.100 -1.854037 -1.323243 0.203972 6 H 6 1.443 1.100 -2.058637 -2.101122 -0.537662 7 H 7 1.443 1.100 -0.985050 -1.614293 0.797600 8 H 8 1.443 1.100 -2.727804 -1.198123 0.847147 9 H 9 1.443 1.100 2.053340 -0.501506 -1.427686 10 H 10 1.443 1.100 1.863064 1.193636 -0.727566 11 H 11 1.443 1.100 3.109244 0.578336 1.084989 12 N 12 1.830 1.100 -1.249805 1.273814 0.615171 13 H 13 1.443 1.100 -0.264785 1.507808 0.693707 14 H 14 1.443 1.100 -1.787209 2.123804 0.481443 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00672 SCF Done: E(RwB97XD) = -663.724505014 A.U. after 8 cycles Convg = 0.7139D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018429 -0.000552299 -0.000144852 2 7 0.000231557 0.000323019 0.000001597 3 8 0.000286301 0.000726199 0.000582916 4 16 -0.000731324 0.000280103 -0.000130688 5 6 -0.000248336 -0.000011040 -0.000431032 6 1 -0.000078008 -0.000065242 -0.000139353 7 1 0.000119575 -0.000071649 0.000008395 8 1 -0.000096935 0.000013721 0.000074875 9 1 -0.000025180 -0.000085438 0.000065769 10 1 0.000011690 -0.000080480 -0.000081494 11 1 0.000024716 0.000022091 -0.000091132 12 7 0.000411041 -0.000400931 0.000235200 13 1 0.000007454 -0.000068378 0.000013956 14 1 0.000069020 -0.000029675 0.000035843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731324 RMS 0.000258551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002691 Magnitude of corrector gradient = 0.0016495299 Magnitude of analytic gradient = 0.0016756021 Magnitude of difference = 0.0002827367 Angle between gradients (degrees)= 9.7142 Pt201 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045362 0.134753 -0.545629 2 7 0 2.920709 -0.254612 0.519267 3 8 0 1.453329 -0.400715 0.598374 4 16 0 -1.505054 0.200256 -0.706399 5 6 0 -1.854052 -1.323227 0.203977 6 1 0 -2.058871 -2.101096 -0.537921 7 1 0 -0.984745 -1.614505 0.797507 8 1 0 -2.727852 -1.198010 0.847448 9 1 0 2.053343 -0.501513 -1.427653 10 1 0 1.863069 1.193574 -0.727645 11 1 0 3.109081 0.578277 1.084969 12 7 0 -1.249778 1.273764 0.615202 13 1 0 -0.264810 1.507702 0.693952 14 1 0 -1.787044 2.123760 0.481293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432425 0.000000 3 O 1.394981 1.476756 0.000000 4 S 3.554657 4.614817 3.288713 0.000000 5 C 4.230017 4.903028 3.456204 1.808752 0.000000 6 H 4.673736 5.415105 4.064236 2.373040 1.094278 7 H 3.747728 4.144791 2.730777 2.413672 1.092161 8 H 5.147863 5.736196 4.263801 2.421739 1.092365 9 H 1.087595 2.145642 2.115410 3.697955 4.313370 10 H 1.089707 2.184178 2.113757 3.511607 4.584669 11 H 1.996763 1.024309 1.984116 4.964085 5.387444 12 N 3.674618 4.442758 3.179772 1.721689 2.697890 13 H 2.959467 3.644695 2.569668 2.282236 3.283279 14 H 4.438249 5.274565 4.109344 2.278156 3.458773 6 7 8 9 10 6 H 0.000000 7 H 1.781541 0.000000 8 H 1.783914 1.792871 0.000000 9 H 4.501176 3.926839 5.340507 0.000000 10 H 5.125666 4.280355 5.410836 1.843782 0.000000 11 H 6.043223 4.652993 6.105850 2.931518 2.284011 12 N 3.657049 2.906127 2.889344 4.270300 3.391089 13 H 4.214213 3.205808 3.662105 3.729877 2.578272 14 H 4.354549 3.836443 3.471792 5.028390 3.956022 11 12 13 14 11 H 0.000000 12 N 4.438923 0.000000 13 H 3.521344 1.015426 0.000000 14 H 5.169621 1.014435 1.655883 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9201286 1.2211396 1.1418687 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.8398294808 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.8349159819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045362 0.134753 -0.545629 2 N 2 1.830 1.100 2.920709 -0.254612 0.519267 3 O 3 1.750 1.100 1.453329 -0.400715 0.598374 4 S 4 2.018 1.100 -1.505054 0.200256 -0.706399 5 C 5 1.925 1.100 -1.854052 -1.323227 0.203977 6 H 6 1.443 1.100 -2.058871 -2.101096 -0.537921 7 H 7 1.443 1.100 -0.984745 -1.614505 0.797507 8 H 8 1.443 1.100 -2.727852 -1.198010 0.847448 9 H 9 1.443 1.100 2.053343 -0.501513 -1.427653 10 H 10 1.443 1.100 1.863069 1.193574 -0.727645 11 H 11 1.443 1.100 3.109081 0.578277 1.084969 12 N 12 1.830 1.100 -1.249778 1.273764 0.615202 13 H 13 1.443 1.100 -0.264810 1.507702 0.693952 14 H 14 1.443 1.100 -1.787044 2.123760 0.481293 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00672 SCF Done: E(RwB97XD) = -663.724505083 A.U. after 7 cycles Convg = 0.8555D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023869 -0.000525459 -0.000153644 2 7 0.000236752 0.000281709 -0.000010519 3 8 0.000258792 0.000700340 0.000614051 4 16 -0.000733684 0.000271055 -0.000133906 5 6 -0.000230874 -0.000126714 -0.000374055 6 1 -0.000057974 0.000024858 -0.000030885 7 1 -0.000029578 -0.000033032 -0.000079063 8 1 0.000018243 -0.000008642 -0.000009905 9 1 -0.000024980 -0.000112362 0.000032587 10 1 0.000011577 -0.000057169 -0.000085670 11 1 0.000042863 0.000066111 -0.000063036 12 7 0.000386043 -0.000416489 0.000242571 13 1 0.000052726 -0.000068267 0.000011704 14 1 0.000046224 0.000004060 0.000039770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733684 RMS 0.000251226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000324 Magnitude of corrector gradient = 0.0016281237 Magnitude of analytic gradient = 0.0016281336 Magnitude of difference = 0.0000647052 Angle between gradients (degrees)= 2.2772 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000240781 Current lowest Hessian eigenvalue = 0.0000069603 Pt201 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13365 NET REACTION COORDINATE UP TO THIS POINT = 10.57121 # OF POINTS ALONG THE PATH = 201 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045669 0.127941 -0.547577 2 7 0 2.923321 -0.251453 0.519103 3 8 0 1.455853 -0.393966 0.604349 4 16 0 -1.508589 0.201542 -0.707038 5 6 0 -1.857109 -1.324561 0.199176 6 1 0 -2.067484 -2.099160 -0.544382 7 1 0 -0.985891 -1.620094 0.787474 8 1 0 -2.727318 -1.199470 0.847268 9 1 0 2.049704 -0.518224 -1.422691 10 1 0 1.864765 1.185206 -0.740631 11 1 0 3.115040 0.587418 1.075199 12 7 0 -1.245551 1.269388 0.617770 13 1 0 -0.259050 1.497633 0.695667 14 1 0 -1.778789 2.122576 0.487623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432487 0.000000 3 O 1.395422 1.476834 0.000000 4 S 3.558595 4.620655 3.295797 0.000000 5 C 4.230731 4.909829 3.464951 1.808778 0.000000 6 H 4.677395 5.427076 4.079359 2.373194 1.094139 7 H 3.745444 4.150560 2.738438 2.413532 1.091996 8 H 5.146749 5.739003 4.266939 2.421570 1.092216 9 H 1.087829 2.145912 2.115890 3.700226 4.306254 10 H 1.089865 2.184368 2.114229 3.514007 4.586340 11 H 1.997016 1.024550 1.984368 4.970233 5.398643 12 N 3.673291 4.438715 3.172462 1.721801 2.697739 13 H 2.955240 3.635651 2.554873 2.282276 3.281018 14 H 4.435841 5.267527 4.099941 2.278288 3.460071 6 7 8 9 10 6 H 0.000000 7 H 1.781344 0.000000 8 H 1.783679 1.792503 0.000000 9 H 4.496890 3.913284 5.332612 0.000000 10 H 5.127198 4.281478 5.412517 1.844202 0.000000 11 H 6.057995 4.666212 6.113761 2.932037 2.284245 12 N 3.656950 2.906085 2.888523 4.268225 3.395056 13 H 4.212491 3.202648 3.659194 3.725784 2.582857 14 H 4.355621 3.837470 3.473478 5.027970 3.957620 11 12 13 14 11 H 0.000000 12 N 4.437238 0.000000 13 H 3.515255 1.015554 0.000000 14 H 5.162510 1.014500 1.656334 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9253876 1.2185972 1.1405286 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.7544683856 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.7495567886 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045669 0.127941 -0.547577 2 N 2 1.830 1.100 2.923321 -0.251453 0.519103 3 O 3 1.750 1.100 1.455853 -0.393966 0.604349 4 S 4 2.018 1.100 -1.508589 0.201542 -0.707038 5 C 5 1.925 1.100 -1.857109 -1.324561 0.199176 6 H 6 1.443 1.100 -2.067484 -2.099160 -0.544382 7 H 7 1.443 1.100 -0.985891 -1.620094 0.787474 8 H 8 1.443 1.100 -2.727318 -1.199470 0.847268 9 H 9 1.443 1.100 2.049704 -0.518224 -1.422691 10 H 10 1.443 1.100 1.864765 1.185206 -0.740631 11 H 11 1.443 1.100 3.115040 0.587418 1.075199 12 N 12 1.830 1.100 -1.245551 1.269388 0.617770 13 H 13 1.443 1.100 -0.259050 1.497633 0.695667 14 H 14 1.443 1.100 -1.778789 2.122576 0.487623 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00672 SCF Done: E(RwB97XD) = -663.724565974 A.U. after 10 cycles Convg = 0.8584D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 5.22D-11 2.22D-07 XBig12= 7.81D-02 8.51D-02. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 5.22D-11 2.22D-07 XBig12= 8.61D-03 2.93D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 5.22D-11 2.22D-07 XBig12= 2.89D-04 4.67D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 5.22D-11 2.22D-07 XBig12= 3.80D-06 3.88D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 36 vectors produced by pass 4 Test12= 5.22D-11 2.22D-07 XBig12= 2.81D-08 2.58D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 12 vectors produced by pass 5 Test12= 5.22D-11 2.22D-07 XBig12= 1.16D-10 2.10D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 204 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015617 -0.000577555 -0.000091559 2 7 0.000172965 0.000433520 0.000030396 3 8 0.000326173 0.000801359 0.000411901 4 16 -0.000649567 0.000274602 -0.000093996 5 6 -0.000250595 -0.000044533 -0.000414498 6 1 -0.000064560 -0.000029272 -0.000100070 7 1 0.000078570 -0.000062539 -0.000011851 8 1 -0.000063267 0.000006595 0.000046014 9 1 -0.000023970 -0.000008966 0.000177523 10 1 0.000018372 -0.000185623 -0.000056900 11 1 -0.000008027 -0.000097706 -0.000170862 12 7 0.000428879 -0.000394391 0.000231122 13 1 -0.000034707 -0.000069140 0.000006025 14 1 0.000085351 -0.000046351 0.000036757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801359 RMS 0.000256910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt202 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045617 0.127899 -0.547490 2 7 0 2.923205 -0.251455 0.519112 3 8 0 1.455771 -0.393824 0.604183 4 16 0 -1.508493 0.201540 -0.707002 5 6 0 -1.857117 -1.324561 0.199155 6 1 0 -2.067667 -2.099097 -0.544574 7 1 0 -0.985738 -1.620304 0.787396 8 1 0 -2.727333 -1.199361 0.847419 9 1 0 2.049707 -0.518154 -1.422386 10 1 0 1.864708 1.184965 -0.740592 11 1 0 3.114851 0.587215 1.075094 12 7 0 -1.245499 1.269311 0.617807 13 1 0 -0.259087 1.497584 0.695752 14 1 0 -1.778633 2.122485 0.487529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432379 0.000000 3 O 1.395157 1.476777 0.000000 4 S 3.558450 4.620445 3.295531 0.000000 5 C 4.230656 4.909726 3.464902 1.808769 0.000000 6 H 4.677459 5.427155 4.079487 2.373181 1.094244 7 H 3.745297 4.150369 2.738391 2.413631 1.092150 8 H 5.146692 5.738893 4.266897 2.421635 1.092336 9 H 1.087587 2.145587 2.115467 3.700071 4.306154 10 H 1.089681 2.184164 2.113817 3.513793 4.586156 11 H 1.996750 1.024310 1.984123 4.969902 5.398391 12 N 3.673171 4.438532 3.172233 1.721749 2.697688 13 H 2.955224 3.635564 2.554711 2.282206 3.280978 14 H 4.435597 5.267245 4.099608 2.278137 3.459978 6 7 8 9 10 6 H 0.000000 7 H 1.781560 0.000000 8 H 1.783908 1.792749 0.000000 9 H 4.496966 3.913029 5.332557 0.000000 10 H 5.127090 4.281276 5.412359 1.843823 0.000000 11 H 6.057895 4.665913 6.113494 2.931515 2.284048 12 N 3.656947 2.906220 2.888407 4.267997 3.394959 13 H 4.212539 3.202757 3.659065 3.725619 2.582890 14 H 4.355518 3.837587 3.473358 5.027617 3.957418 11 12 13 14 11 H 0.000000 12 N 4.437005 0.000000 13 H 3.515129 1.015476 0.000000 14 H 5.162215 1.014451 1.656163 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9259002 1.2186982 1.1406187 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.7697443573 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.7648327683 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045617 0.127899 -0.547490 2 N 2 1.830 1.100 2.923205 -0.251455 0.519112 3 O 3 1.750 1.100 1.455771 -0.393824 0.604183 4 S 4 2.018 1.100 -1.508493 0.201540 -0.707002 5 C 5 1.925 1.100 -1.857117 -1.324561 0.199155 6 H 6 1.443 1.100 -2.067667 -2.099097 -0.544574 7 H 7 1.443 1.100 -0.985738 -1.620304 0.787396 8 H 8 1.443 1.100 -2.727333 -1.199361 0.847419 9 H 9 1.443 1.100 2.049707 -0.518154 -1.422386 10 H 10 1.443 1.100 1.864708 1.184965 -0.740592 11 H 11 1.443 1.100 3.114851 0.587215 1.075094 12 N 12 1.830 1.100 -1.245499 1.269311 0.617807 13 H 13 1.443 1.100 -0.259087 1.497584 0.695752 14 H 14 1.443 1.100 -1.778633 2.122485 0.487529 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00672 SCF Done: E(RwB97XD) = -663.724566215 A.U. after 8 cycles Convg = 0.3525D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016787 -0.000525267 -0.000145558 2 7 0.000205634 0.000275566 -0.000011169 3 8 0.000229427 0.000716433 0.000569090 4 16 -0.000647686 0.000256635 -0.000110901 5 6 -0.000240057 -0.000101910 -0.000374428 6 1 -0.000055697 0.000012914 -0.000043518 7 1 -0.000006877 -0.000037307 -0.000063423 8 1 0.000000508 -0.000009840 -0.000001182 9 1 -0.000023034 -0.000106890 0.000033075 10 1 0.000011351 -0.000055718 -0.000084142 11 1 0.000037722 0.000057061 -0.000062404 12 7 0.000381280 -0.000408263 0.000240511 13 1 0.000037549 -0.000064362 0.000013676 14 1 0.000053093 -0.000009053 0.000040374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716433 RMS 0.000240743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000004 Magnitude of corrector gradient = 0.0015633188 Magnitude of analytic gradient = 0.0015601898 Magnitude of difference = 0.0000103589 Angle between gradients (degrees)= 0.3623 Pt202 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13385 NET REACTION COORDINATE UP TO THIS POINT = 10.70506 # OF POINTS ALONG THE PATH = 202 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045905 0.120978 -0.549502 2 7 0 2.925521 -0.248364 0.518977 3 8 0 1.458000 -0.386714 0.609845 4 16 0 -1.511646 0.202799 -0.707544 5 6 0 -1.860299 -1.325936 0.194200 6 1 0 -2.076405 -2.097092 -0.551465 7 1 0 -0.986984 -1.626251 0.777346 8 1 0 -2.727093 -1.200781 0.847041 9 1 0 2.046134 -0.534975 -1.417193 10 1 0 1.866592 1.176306 -0.753868 11 1 0 3.120508 0.596104 1.065176 12 7 0 -1.241262 1.264734 0.620590 13 1 0 -0.253474 1.487441 0.697994 14 1 0 -1.770332 2.121028 0.493945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432406 0.000000 3 O 1.395517 1.476827 0.000000 4 S 3.562000 4.625620 3.301793 0.000000 5 C 4.231439 4.916372 3.473615 1.808793 0.000000 6 H 4.681162 5.439017 4.094637 2.373355 1.094258 7 H 3.743227 4.156083 2.746353 2.413627 1.092212 8 H 5.145764 5.741670 4.270125 2.421587 1.092336 9 H 1.087733 2.145746 2.115837 3.702122 4.299119 10 H 1.089787 2.184296 2.114165 3.516014 4.588002 11 H 1.996923 1.024440 1.984236 4.975348 5.409369 12 N 3.671888 4.434171 3.164398 1.721847 2.697515 13 H 2.951374 3.626442 2.539561 2.282288 3.278838 14 H 4.433129 5.259817 4.089539 2.278178 3.461141 6 7 8 9 10 6 H 0.000000 7 H 1.781648 0.000000 8 H 1.783981 1.792725 0.000000 9 H 4.492774 3.899576 5.324824 0.000000 10 H 5.128677 4.282737 5.414370 1.844103 0.000000 11 H 6.072458 4.679017 6.121342 2.931855 2.284264 12 N 3.656919 2.906377 2.887515 4.265968 3.399369 13 H 4.211069 3.199908 3.656165 3.721878 2.588318 14 H 4.356501 3.838756 3.474836 5.027147 3.959387 11 12 13 14 11 H 0.000000 12 N 4.435061 0.000000 13 H 3.508998 1.015536 0.000000 14 H 5.154805 1.014491 1.656479 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9314286 1.2163757 1.1394800 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.6979902293 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.6930809433 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045905 0.120978 -0.549502 2 N 2 1.830 1.100 2.925521 -0.248364 0.518977 3 O 3 1.750 1.100 1.458000 -0.386714 0.609845 4 S 4 2.018 1.100 -1.511646 0.202799 -0.707544 5 C 5 1.925 1.100 -1.860299 -1.325936 0.194200 6 H 6 1.443 1.100 -2.076405 -2.097092 -0.551465 7 H 7 1.443 1.100 -0.986984 -1.626251 0.777346 8 H 8 1.443 1.100 -2.727093 -1.200781 0.847041 9 H 9 1.443 1.100 2.046134 -0.534975 -1.417193 10 H 10 1.443 1.100 1.866592 1.176306 -0.753868 11 H 11 1.443 1.100 3.120508 0.596104 1.065176 12 N 12 1.830 1.100 -1.241262 1.264734 0.620590 13 H 13 1.443 1.100 -0.253474 1.487441 0.697994 14 H 14 1.443 1.100 -1.770332 2.121028 0.493945 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00673 SCF Done: E(RwB97XD) = -663.724624883 A.U. after 10 cycles Convg = 0.8336D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013109 -0.000542551 -0.000087139 2 7 0.000152521 0.000353495 0.000009231 3 8 0.000287805 0.000766613 0.000407922 4 16 -0.000555039 0.000255109 -0.000065976 5 6 -0.000222716 -0.000105861 -0.000364777 6 1 -0.000050246 0.000023726 -0.000034679 7 1 -0.000030688 -0.000028931 -0.000068974 8 1 -0.000000198 -0.000012914 -0.000004977 9 1 -0.000023522 -0.000042175 0.000126885 10 1 0.000016656 -0.000148750 -0.000060067 11 1 0.000011802 -0.000033402 -0.000126692 12 7 0.000358142 -0.000390420 0.000228382 13 1 -0.000003681 -0.000051892 0.000000292 14 1 0.000072273 -0.000042047 0.000040570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766613 RMS 0.000232773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt203 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045856 0.120893 -0.549450 2 7 0 2.925458 -0.248356 0.518976 3 8 0 1.457974 -0.386593 0.609744 4 16 0 -1.511527 0.202792 -0.707499 5 6 0 -1.860352 -1.325933 0.194157 6 1 0 -2.076325 -2.097049 -0.551558 7 1 0 -0.987193 -1.626253 0.777466 8 1 0 -2.727277 -1.200826 0.846832 9 1 0 2.046097 -0.535047 -1.416960 10 1 0 1.866550 1.176068 -0.753904 11 1 0 3.120447 0.596049 1.065015 12 7 0 -1.241288 1.264689 0.620615 13 1 0 -0.253628 1.487873 0.697736 14 1 0 -1.770671 2.120758 0.494093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432333 0.000000 3 O 1.395305 1.476773 0.000000 4 S 3.561834 4.625431 3.301581 0.000000 5 C 4.231397 4.916366 3.473666 1.808773 0.000000 6 H 4.680988 5.438892 4.094576 2.373306 1.094238 7 H 3.743342 4.156230 2.746585 2.413597 1.092176 8 H 5.145808 5.741785 4.270306 2.421597 1.092335 9 H 1.087580 2.145534 2.115527 3.701950 4.299016 10 H 1.089655 2.184146 2.113854 3.515796 4.587878 11 H 1.996752 1.024305 1.984106 4.975103 5.409322 12 N 3.671871 4.434118 3.164311 1.721784 2.697485 13 H 2.951565 3.626711 2.539871 2.282197 3.279124 14 H 4.433319 5.259937 4.089539 2.278063 3.460878 6 7 8 9 10 6 H 0.000000 7 H 1.781618 0.000000 8 H 1.783942 1.792678 0.000000 9 H 4.492565 3.899626 5.324764 0.000000 10 H 5.128402 4.282749 5.414353 1.843853 0.000000 11 H 6.072276 4.679104 6.121458 2.931520 2.284108 12 N 3.656851 2.906323 2.887577 4.265872 3.399384 13 H 4.211249 3.200351 3.656537 3.721946 2.588366 14 H 4.356226 3.838519 3.474541 5.027240 3.959711 11 12 13 14 11 H 0.000000 12 N 4.435009 0.000000 13 H 3.509221 1.015495 0.000000 14 H 5.154971 1.014449 1.656331 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9318298 1.2164377 1.1395335 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.7099090129 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.7050000671 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045856 0.120893 -0.549450 2 N 2 1.830 1.100 2.925458 -0.248356 0.518976 3 O 3 1.750 1.100 1.457974 -0.386593 0.609744 4 S 4 2.018 1.100 -1.511527 0.202792 -0.707499 5 C 5 1.925 1.100 -1.860352 -1.325933 0.194157 6 H 6 1.443 1.100 -2.076325 -2.097049 -0.551558 7 H 7 1.443 1.100 -0.987193 -1.626253 0.777466 8 H 8 1.443 1.100 -2.727277 -1.200826 0.846832 9 H 9 1.443 1.100 2.046097 -0.535047 -1.416960 10 H 10 1.443 1.100 1.866550 1.176068 -0.753904 11 H 11 1.443 1.100 3.120447 0.596049 1.065015 12 N 12 1.830 1.100 -1.241288 1.264689 0.620615 13 H 13 1.443 1.100 -0.253628 1.487873 0.697736 14 H 14 1.443 1.100 -1.770671 2.120758 0.494093 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00673 SCF Done: E(RwB97XD) = -663.724625007 A.U. after 8 cycles Convg = 0.4920D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014265 -0.000512646 -0.000143333 2 7 0.000187425 0.000262947 -0.000010207 3 8 0.000209001 0.000707417 0.000534471 4 16 -0.000563652 0.000238493 -0.000090204 5 6 -0.000238813 -0.000099619 -0.000365368 6 1 -0.000051030 0.000012212 -0.000043233 7 1 -0.000009804 -0.000035992 -0.000058421 8 1 -0.000002002 -0.000009232 -0.000005088 9 1 -0.000022602 -0.000103604 0.000034485 10 1 0.000011332 -0.000055418 -0.000082149 11 1 0.000034012 0.000053599 -0.000063059 12 7 0.000352030 -0.000391545 0.000239571 13 1 0.000034919 -0.000055975 0.000011256 14 1 0.000044918 -0.000010637 0.000041280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707417 RMS 0.000228022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000001 Magnitude of corrector gradient = 0.0014762467 Magnitude of analytic gradient = 0.0014777501 Magnitude of difference = 0.0000048113 Angle between gradients (degrees)= 0.1773 Pt203 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 81 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13384 NET REACTION COORDINATE UP TO THIS POINT = 10.83890 # OF POINTS ALONG THE PATH = 203 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046064 0.113795 -0.551488 2 7 0 2.927632 -0.245260 0.518840 3 8 0 1.460085 -0.379227 0.615310 4 16 0 -1.514379 0.204021 -0.707962 5 6 0 -1.863647 -1.327324 0.189118 6 1 0 -2.084575 -2.095077 -0.558652 7 1 0 -0.988954 -1.632081 0.767933 8 1 0 -2.727619 -1.202403 0.845779 9 1 0 2.042398 -0.552170 -1.411502 10 1 0 1.868466 1.167059 -0.767470 11 1 0 3.126026 0.604955 1.054790 12 7 0 -1.237171 1.260099 0.623482 13 1 0 -0.248328 1.478525 0.699747 14 1 0 -1.763128 2.118882 0.500847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432371 0.000000 3 O 1.395657 1.476803 0.000000 4 S 3.565022 4.630158 3.307365 0.000000 5 C 4.232158 4.923000 3.482487 1.808800 0.000000 6 H 4.684159 5.450232 4.109372 2.373450 1.094263 7 H 3.741696 4.162326 2.755127 2.413629 1.092242 8 H 5.145171 5.744986 4.274061 2.421587 1.092363 9 H 1.087725 2.145706 2.115883 3.703709 4.291856 10 H 1.089750 2.184279 2.114203 3.517759 4.589736 11 H 1.996919 1.024435 1.984216 4.980100 5.420325 12 N 3.670722 4.429745 3.156366 1.721885 2.697388 13 H 2.948273 3.618132 2.525281 2.282300 3.277619 14 H 4.431448 5.252878 4.079553 2.278111 3.461737 6 7 8 9 10 6 H 0.000000 7 H 1.781735 0.000000 8 H 1.784040 1.792663 0.000000 9 H 4.487741 3.886545 5.317065 0.000000 10 H 5.129490 4.284564 5.416726 1.844120 0.000000 11 H 6.086355 4.692512 6.129876 2.931856 2.284305 12 N 3.656875 2.906403 2.886999 4.263924 3.404172 13 H 4.210226 3.198288 3.654529 3.718671 2.594330 14 H 4.356985 3.839323 3.475651 5.027288 3.962710 11 12 13 14 11 H 0.000000 12 N 4.433140 0.000000 13 H 3.503632 1.015548 0.000000 14 H 5.148073 1.014485 1.656575 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9372984 1.2142361 1.1384852 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.6427776736 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.6378716678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.046064 0.113795 -0.551488 2 N 2 1.830 1.100 2.927632 -0.245260 0.518840 3 O 3 1.750 1.100 1.460085 -0.379227 0.615310 4 S 4 2.018 1.100 -1.514379 0.204021 -0.707962 5 C 5 1.925 1.100 -1.863647 -1.327324 0.189118 6 H 6 1.443 1.100 -2.084575 -2.095077 -0.558652 7 H 7 1.443 1.100 -0.988954 -1.632081 0.767933 8 H 8 1.443 1.100 -2.727619 -1.202403 0.845779 9 H 9 1.443 1.100 2.042398 -0.552170 -1.411502 10 H 10 1.443 1.100 1.868466 1.167059 -0.767470 11 H 11 1.443 1.100 3.126026 0.604955 1.054790 12 N 12 1.830 1.100 -1.237171 1.260099 0.623482 13 H 13 1.443 1.100 -0.248328 1.478525 0.699747 14 H 14 1.443 1.100 -1.763128 2.118882 0.500847 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00673 SCF Done: E(RwB97XD) = -663.724681002 A.U. after 10 cycles Convg = 0.8279D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013827 -0.000537995 -0.000078253 2 7 0.000141476 0.000344077 0.000004531 3 8 0.000278541 0.000751893 0.000376002 4 16 -0.000478693 0.000241848 -0.000042806 5 6 -0.000232783 -0.000101060 -0.000347260 6 1 -0.000043595 0.000026137 -0.000027189 7 1 -0.000040543 -0.000030185 -0.000069433 8 1 0.000011430 -0.000014997 -0.000019683 9 1 -0.000021477 -0.000039381 0.000124919 10 1 0.000015462 -0.000142271 -0.000056624 11 1 0.000007409 -0.000038943 -0.000125388 12 7 0.000320917 -0.000369017 0.000220102 13 1 -0.000000309 -0.000049650 0.000001670 14 1 0.000055989 -0.000040457 0.000039411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751893 RMS 0.000221434 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000049867 Current lowest Hessian eigenvalue = 0.0000161761 Pt204 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046036 0.113703 -0.551429 2 7 0 2.927611 -0.245251 0.518825 3 8 0 1.460104 -0.379141 0.615214 4 16 0 -1.514262 0.204018 -0.707910 5 6 0 -1.863731 -1.327319 0.189062 6 1 0 -2.084543 -2.095017 -0.558754 7 1 0 -0.989219 -1.632153 0.768021 8 1 0 -2.727812 -1.202434 0.845537 9 1 0 2.042396 -0.552235 -1.411275 10 1 0 1.868415 1.166823 -0.767476 11 1 0 3.125979 0.604889 1.054637 12 7 0 -1.237253 1.260078 0.623493 13 1 0 -0.248534 1.478961 0.699551 14 1 0 -1.763583 2.118610 0.501008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432295 0.000000 3 O 1.395445 1.476752 0.000000 4 S 3.564879 4.630007 3.307202 0.000000 5 C 4.232156 4.923066 3.482603 1.808778 0.000000 6 H 4.684035 5.450184 4.109374 2.373400 1.094233 7 H 3.741889 4.162590 2.755462 2.413621 1.092194 8 H 5.145226 5.745150 4.274283 2.421571 1.092333 9 H 1.087576 2.145490 2.115581 3.703574 4.291814 10 H 1.089626 2.184129 2.113895 3.517534 4.589621 11 H 1.996745 1.024296 1.984073 4.979870 5.420318 12 N 3.670777 4.429793 3.156397 1.721810 2.697374 13 H 2.948547 3.618490 2.525687 2.282213 3.277906 14 H 4.431757 5.253138 4.079700 2.278005 3.461469 6 7 8 9 10 6 H 0.000000 7 H 1.781660 0.000000 8 H 1.783965 1.792588 0.000000 9 H 4.487605 3.886675 5.317034 0.000000 10 H 5.129233 4.284633 5.416686 1.843884 0.000000 11 H 6.086219 4.692692 6.130008 2.931520 2.284148 12 N 3.656811 2.906442 2.887046 4.263902 3.404213 13 H 4.210413 3.198801 3.654861 3.718831 2.594431 14 H 4.356691 3.839160 3.475309 5.027496 3.963124 11 12 13 14 11 H 0.000000 12 N 4.433165 0.000000 13 H 3.503915 1.015510 0.000000 14 H 5.148365 1.014447 1.656485 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9376716 1.2142673 1.1385068 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.6531636242 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.6482580796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.046036 0.113703 -0.551429 2 N 2 1.830 1.100 2.927611 -0.245251 0.518825 3 O 3 1.750 1.100 1.460104 -0.379141 0.615214 4 S 4 2.018 1.100 -1.514262 0.204018 -0.707910 5 C 5 1.925 1.100 -1.863731 -1.327319 0.189062 6 H 6 1.443 1.100 -2.084543 -2.095017 -0.558754 7 H 7 1.443 1.100 -0.989219 -1.632153 0.768021 8 H 8 1.443 1.100 -2.727812 -1.202434 0.845537 9 H 9 1.443 1.100 2.042396 -0.552235 -1.411275 10 H 10 1.443 1.100 1.868415 1.166823 -0.767476 11 H 11 1.443 1.100 3.125979 0.604889 1.054637 12 N 12 1.830 1.100 -1.237253 1.260078 0.623493 13 H 13 1.443 1.100 -0.248534 1.478961 0.699551 14 H 14 1.443 1.100 -1.763583 2.118610 0.501008 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00673 SCF Done: E(RwB97XD) = -663.724681122 A.U. after 8 cycles Convg = 0.6197D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012053 -0.000502372 -0.000137837 2 7 0.000175032 0.000251343 -0.000011225 3 8 0.000199562 0.000692363 0.000501829 4 16 -0.000485833 0.000224852 -0.000069402 5 6 -0.000239910 -0.000095999 -0.000357789 6 1 -0.000047369 0.000011949 -0.000042418 7 1 -0.000012371 -0.000034952 -0.000053783 8 1 -0.000005093 -0.000008992 -0.000007680 9 1 -0.000021900 -0.000100139 0.000035221 10 1 0.000011026 -0.000055181 -0.000079719 11 1 0.000032320 0.000050800 -0.000062767 12 7 0.000314043 -0.000373964 0.000234357 13 1 0.000031307 -0.000048686 0.000010660 14 1 0.000037133 -0.000011022 0.000040555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692363 RMS 0.000216032 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000012 Magnitude of corrector gradient = 0.0013977135 Magnitude of analytic gradient = 0.0014000481 Magnitude of difference = 0.0000079805 Angle between gradients (degrees)= 0.3126 Pt204 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 82 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13385 NET REACTION COORDINATE UP TO THIS POINT = 10.97275 # OF POINTS ALONG THE PATH = 204 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046229 0.106419 -0.553474 2 7 0 2.929766 -0.242163 0.518655 3 8 0 1.462229 -0.371615 0.620698 4 16 0 -1.516831 0.205234 -0.708286 5 6 0 -1.867203 -1.328712 0.183909 6 1 0 -2.092590 -2.093001 -0.566071 7 1 0 -0.991526 -1.638037 0.758810 8 1 0 -2.728658 -1.204067 0.843898 9 1 0 2.038662 -0.569630 -1.405575 10 1 0 1.870359 1.157473 -0.781246 11 1 0 3.131565 0.613782 1.044121 12 7 0 -1.233450 1.255514 0.626430 13 1 0 -0.243742 1.470398 0.701498 14 1 0 -1.756992 2.116350 0.508000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432343 0.000000 3 O 1.395798 1.476765 0.000000 4 S 3.567790 4.634412 3.312665 0.000000 5 C 4.232999 4.929864 3.491695 1.808802 0.000000 6 H 4.686942 5.461345 4.124115 2.373522 1.094261 7 H 3.740745 4.169253 2.764745 2.413703 1.092246 8 H 5.144859 5.748810 4.278590 2.421555 1.092350 9 H 1.087740 2.145684 2.115955 3.705153 4.284675 10 H 1.089736 2.184278 2.114268 3.519252 4.591515 11 H 1.996918 1.024442 1.984182 4.984519 5.431476 12 N 3.669998 4.425723 3.148693 1.721877 2.697350 13 H 2.946075 3.610741 2.511947 2.282299 3.276971 14 H 4.430692 5.246751 4.070142 2.278024 3.462027 6 7 8 9 10 6 H 0.000000 7 H 1.781753 0.000000 8 H 1.784040 1.792540 0.000000 9 H 4.482484 3.874028 5.309424 0.000000 10 H 5.129995 4.286844 5.419310 1.844180 0.000000 11 H 6.100097 4.706588 6.138964 2.931879 2.284340 12 N 3.656875 2.906663 2.886604 4.262266 3.409515 13 H 4.209843 3.197629 3.653471 3.716294 2.601129 14 H 4.357165 3.839826 3.475936 5.028245 3.967275 11 12 13 14 11 H 0.000000 12 N 4.431663 0.000000 13 H 3.499125 1.015545 0.000000 14 H 5.142288 1.014475 1.656690 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9430121 1.2120927 1.1374568 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.5860695589 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.5811678822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.046229 0.106419 -0.553474 2 N 2 1.830 1.100 2.929766 -0.242163 0.518655 3 O 3 1.750 1.100 1.462229 -0.371615 0.620698 4 S 4 2.018 1.100 -1.516831 0.205234 -0.708286 5 C 5 1.925 1.100 -1.867203 -1.328712 0.183909 6 H 6 1.443 1.100 -2.092590 -2.093001 -0.566071 7 H 7 1.443 1.100 -0.991526 -1.638037 0.758810 8 H 8 1.443 1.100 -2.728658 -1.204067 0.843898 9 H 9 1.443 1.100 2.038662 -0.569630 -1.405575 10 H 10 1.443 1.100 1.870359 1.157473 -0.781246 11 H 11 1.443 1.100 3.131565 0.613782 1.044121 12 N 12 1.830 1.100 -1.233450 1.255514 0.626430 13 H 13 1.443 1.100 -0.243742 1.470398 0.701498 14 H 14 1.443 1.100 -1.756992 2.116350 0.508000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00673 SCF Done: E(RwB97XD) = -663.724734960 A.U. after 10 cycles Convg = 0.8001D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020017 -0.000528874 -0.000077440 2 7 0.000136727 0.000346641 0.000005831 3 8 0.000249463 0.000746155 0.000336569 4 16 -0.000422229 0.000227115 -0.000036948 5 6 -0.000232322 -0.000098546 -0.000345549 6 1 -0.000040437 0.000026631 -0.000027074 7 1 -0.000029040 -0.000027611 -0.000062156 8 1 0.000001403 -0.000013379 -0.000017598 9 1 -0.000021149 -0.000027988 0.000133966 10 1 0.000015038 -0.000151947 -0.000049315 11 1 0.000004740 -0.000052947 -0.000128916 12 7 0.000270245 -0.000347140 0.000215787 13 1 0.000042577 -0.000062663 0.000013410 14 1 0.000045000 -0.000035448 0.000039432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746155 RMS 0.000212459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000061606 Current lowest Hessian eigenvalue = 0.0000026892 Pt205 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046186 0.106371 -0.553399 2 7 0 2.929721 -0.242161 0.518638 3 8 0 1.462196 -0.371542 0.620564 4 16 0 -1.516736 0.205235 -0.708248 5 6 0 -1.867260 -1.328696 0.183876 6 1 0 -2.092553 -2.092942 -0.566131 7 1 0 -0.991683 -1.638048 0.758857 8 1 0 -2.728796 -1.204085 0.843739 9 1 0 2.038664 -0.569587 -1.405358 10 1 0 1.870273 1.157273 -0.781161 11 1 0 3.131482 0.613651 1.044029 12 7 0 -1.233471 1.255476 0.626445 13 1 0 -0.243716 1.470122 0.701755 14 1 0 -1.756896 2.116341 0.507978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432261 0.000000 3 O 1.395577 1.476739 0.000000 4 S 3.567655 4.634262 3.312468 0.000000 5 C 4.232972 4.929873 3.491721 1.808783 0.000000 6 H 4.686823 5.461259 4.124040 2.373474 1.094230 7 H 3.740811 4.169367 2.764903 2.413663 1.092216 8 H 5.144876 5.748896 4.278709 2.421557 1.092333 9 H 1.087570 2.145448 2.115631 3.705020 4.284642 10 H 1.089594 2.184106 2.113914 3.519023 4.591350 11 H 1.996742 1.024284 1.984048 4.984296 5.431390 12 N 3.669963 4.425687 3.148625 1.721817 2.697314 13 H 2.945994 3.610561 2.511664 2.282242 3.276809 14 H 4.430568 5.246620 4.069986 2.277984 3.462009 6 7 8 9 10 6 H 0.000000 7 H 1.781695 0.000000 8 H 1.783985 1.792509 0.000000 9 H 4.482396 3.874073 5.309397 0.000000 10 H 5.129730 4.286755 5.419202 1.843915 0.000000 11 H 6.099902 4.706588 6.138985 2.931518 2.284183 12 N 3.656797 2.906627 2.886634 4.262153 3.409432 13 H 4.209651 3.197411 3.653377 3.716127 2.601127 14 H 4.357114 3.839783 3.475997 5.028055 3.967120 11 12 13 14 11 H 0.000000 12 N 4.431606 0.000000 13 H 3.498951 1.015558 0.000000 14 H 5.142147 1.014444 1.656762 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9434713 1.2121508 1.1375063 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.5983193893 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.5934178680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.046186 0.106371 -0.553399 2 N 2 1.830 1.100 2.929721 -0.242161 0.518638 3 O 3 1.750 1.100 1.462196 -0.371542 0.620564 4 S 4 2.018 1.100 -1.516736 0.205235 -0.708248 5 C 5 1.925 1.100 -1.867260 -1.328696 0.183876 6 H 6 1.443 1.100 -2.092553 -2.092942 -0.566131 7 H 7 1.443 1.100 -0.991683 -1.638048 0.758857 8 H 8 1.443 1.100 -2.728796 -1.204085 0.843739 9 H 9 1.443 1.100 2.038664 -0.569587 -1.405358 10 H 10 1.443 1.100 1.870273 1.157273 -0.781161 11 H 11 1.443 1.100 3.131482 0.613651 1.044029 12 N 12 1.830 1.100 -1.233471 1.255476 0.626445 13 H 13 1.443 1.100 -0.243716 1.470122 0.701755 14 H 14 1.443 1.100 -1.756896 2.116341 0.507978 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00673 SCF Done: E(RwB97XD) = -663.724735075 A.U. after 7 cycles Convg = 0.7638D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007497 -0.000490381 -0.000133336 2 7 0.000158545 0.000237998 -0.000012188 3 8 0.000177623 0.000684380 0.000471177 4 16 -0.000428987 0.000218284 -0.000058144 5 6 -0.000237853 -0.000090583 -0.000349794 6 1 -0.000044056 0.000011478 -0.000041507 7 1 -0.000012961 -0.000032786 -0.000050031 8 1 -0.000006886 -0.000008756 -0.000009531 9 1 -0.000021854 -0.000098593 0.000034267 10 1 0.000010514 -0.000052773 -0.000078226 11 1 0.000031351 0.000050741 -0.000060948 12 7 0.000300453 -0.000364108 0.000235805 13 1 0.000026361 -0.000053064 0.000015054 14 1 0.000040253 -0.000011837 0.000037403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684380 RMS 0.000207314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000000 Magnitude of corrector gradient = 0.0013417292 Magnitude of analytic gradient = 0.0013435507 Magnitude of difference = 0.0000081125 Angle between gradients (degrees)= 0.3374 Pt205 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 83 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13387 NET REACTION COORDINATE UP TO THIS POINT = 11.10662 # OF POINTS ALONG THE PATH = 205 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046298 0.099037 -0.555445 2 7 0 2.931688 -0.239121 0.518457 3 8 0 1.464126 -0.363847 0.625845 4 16 0 -1.519064 0.206452 -0.708569 5 6 0 -1.870807 -1.330046 0.178686 6 1 0 -2.100318 -2.090911 -0.573509 7 1 0 -0.994288 -1.643801 0.749930 8 1 0 -2.729968 -1.205727 0.841713 9 1 0 2.034863 -0.586999 -1.399486 10 1 0 1.872213 1.147743 -0.794986 11 1 0 3.136904 0.622391 1.033385 12 7 0 -1.229674 1.250826 0.629503 13 1 0 -0.238818 1.460817 0.704443 14 1 0 -1.749771 2.114236 0.514741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432317 0.000000 3 O 1.395935 1.476762 0.000000 4 S 3.570265 4.638245 3.317428 0.000000 5 C 4.233785 4.936549 3.500753 1.808804 0.000000 6 H 4.689416 5.471983 4.138413 2.373599 1.094252 7 H 3.739874 4.176122 2.774433 2.413720 1.092267 8 H 5.144626 5.752666 4.283199 2.421551 1.092345 9 H 1.087741 2.145651 2.116011 3.706390 4.277500 10 H 1.089710 2.184264 2.114285 3.520548 4.593220 11 H 1.996923 1.024435 1.984172 4.988532 5.442397 12 N 3.669156 4.421448 3.140659 1.721888 2.697255 13 H 2.943386 3.602289 2.497117 2.282337 3.275473 14 H 4.429047 5.239690 4.059849 2.278015 3.462754 6 7 8 9 10 6 H 0.000000 7 H 1.781769 0.000000 8 H 1.784058 1.792462 0.000000 9 H 4.477020 3.861680 5.301831 0.000000 10 H 5.130198 4.289092 5.421962 1.844235 0.000000 11 H 6.113314 4.720458 6.148085 2.931890 2.284377 12 N 3.656838 2.906677 2.886272 4.260469 3.414893 13 H 4.208695 3.195537 3.651729 3.713448 2.608210 14 H 4.357801 3.840431 3.477047 5.028358 3.970927 11 12 13 14 11 H 0.000000 12 N 4.430017 0.000000 13 H 3.493804 1.015631 0.000000 14 H 5.135580 1.014470 1.657082 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9489693 1.2101368 1.1365911 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.5397395972 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.5348420214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.046298 0.099037 -0.555445 2 N 2 1.830 1.100 2.931688 -0.239121 0.518457 3 O 3 1.750 1.100 1.464126 -0.363847 0.625845 4 S 4 2.018 1.100 -1.519064 0.206452 -0.708569 5 C 5 1.925 1.100 -1.870807 -1.330046 0.178686 6 H 6 1.443 1.100 -2.100318 -2.090911 -0.573509 7 H 7 1.443 1.100 -0.994288 -1.643801 0.749930 8 H 8 1.443 1.100 -2.729968 -1.205727 0.841713 9 H 9 1.443 1.100 2.034863 -0.586999 -1.399486 10 H 10 1.443 1.100 1.872213 1.147743 -0.794986 11 H 11 1.443 1.100 3.136904 0.622391 1.033385 12 N 12 1.830 1.100 -1.229674 1.250826 0.629503 13 H 13 1.443 1.100 -0.238818 1.460817 0.704443 14 H 14 1.443 1.100 -1.749771 2.114236 0.514741 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00673 SCF Done: E(RwB97XD) = -663.724787624 A.U. after 10 cycles Convg = 0.7911D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028739 -0.000520454 -0.000075766 2 7 0.000117014 0.000341929 0.000005839 3 8 0.000202426 0.000746058 0.000301455 4 16 -0.000373272 0.000224610 -0.000028040 5 6 -0.000232236 -0.000094255 -0.000337486 6 1 -0.000039506 0.000024007 -0.000029677 7 1 -0.000010305 -0.000016448 -0.000058061 8 1 -0.000002681 -0.000011979 -0.000017487 9 1 -0.000021678 -0.000022721 0.000136691 10 1 0.000014847 -0.000154101 -0.000046202 11 1 0.000002872 -0.000058208 -0.000126395 12 7 0.000281259 -0.000341476 0.000224439 13 1 0.000037468 -0.000082068 0.000015262 14 1 0.000052531 -0.000034895 0.000035427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746058 RMS 0.000206782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt206 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046229 0.099020 -0.555364 2 7 0 2.931584 -0.239125 0.518452 3 8 0 1.464010 -0.363779 0.625673 4 16 0 -1.518994 0.206459 -0.708550 5 6 0 -1.870787 -1.330012 0.178692 6 1 0 -2.100232 -2.090880 -0.573482 7 1 0 -0.994215 -1.643633 0.749902 8 1 0 -2.729963 -1.205732 0.841688 9 1 0 2.034856 -0.586894 -1.399276 10 1 0 1.872107 1.147574 -0.794863 11 1 0 3.136751 0.622213 1.033362 12 7 0 -1.229605 1.250748 0.629531 13 1 0 -0.238603 1.459962 0.704927 14 1 0 -1.749117 2.114441 0.514499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432228 0.000000 3 O 1.395712 1.476757 0.000000 4 S 3.570129 4.638073 3.317172 0.000000 5 C 4.233673 4.936420 3.500610 1.808784 0.000000 6 H 4.689257 5.471791 4.138197 2.373573 1.094227 7 H 3.739634 4.175897 2.774225 2.413569 1.092254 8 H 5.144526 5.752559 4.283101 2.421563 1.092334 9 H 1.087564 2.145401 2.115671 3.706260 4.277413 10 H 1.089561 2.184084 2.113919 3.520328 4.592983 11 H 1.996752 1.024270 1.984050 4.988293 5.442157 12 N 3.668997 4.421262 3.140425 1.721843 2.697163 13 H 2.942949 3.601632 2.496238 2.282233 3.274890 14 H 4.428451 5.239108 4.059324 2.277981 3.462921 6 7 8 9 10 6 H 0.000000 7 H 1.781755 0.000000 8 H 1.784028 1.792485 0.000000 9 H 4.476926 3.861469 5.301735 0.000000 10 H 5.129919 4.288699 5.421752 1.843959 0.000000 11 H 6.113003 4.720094 6.147882 2.931525 2.284235 12 N 3.656734 2.906430 2.886240 4.260245 3.414697 13 H 4.208143 3.194569 3.651234 3.712938 2.608074 14 H 4.357948 3.840366 3.477451 5.027743 3.970204 11 12 13 14 11 H 0.000000 12 N 4.429808 0.000000 13 H 3.493237 1.015648 0.000000 14 H 5.134945 1.014441 1.657184 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9495561 1.2102452 1.1366935 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.5555784423 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.5506806345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.046229 0.099020 -0.555364 2 N 2 1.830 1.100 2.931584 -0.239125 0.518452 3 O 3 1.750 1.100 1.464010 -0.363779 0.625673 4 S 4 2.018 1.100 -1.518994 0.206459 -0.708550 5 C 5 1.925 1.100 -1.870787 -1.330012 0.178692 6 H 6 1.443 1.100 -2.100232 -2.090880 -0.573482 7 H 7 1.443 1.100 -0.994215 -1.643633 0.749902 8 H 8 1.443 1.100 -2.729963 -1.205732 0.841688 9 H 9 1.443 1.100 2.034856 -0.586894 -1.399276 10 H 10 1.443 1.100 1.872107 1.147574 -0.794863 11 H 11 1.443 1.100 3.136751 0.622213 1.033362 12 N 12 1.830 1.100 -1.229605 1.250748 0.629531 13 H 13 1.443 1.100 -0.238603 1.459962 0.704927 14 H 14 1.443 1.100 -1.749117 2.114441 0.514499 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00673 SCF Done: E(RwB97XD) = -663.724787784 A.U. after 7 cycles Convg = 0.9848D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001354 -0.000481504 -0.000132608 2 7 0.000129981 0.000225552 -0.000009507 3 8 0.000138495 0.000687024 0.000440025 4 16 -0.000386716 0.000218816 -0.000052830 5 6 -0.000226187 -0.000083398 -0.000340446 6 1 -0.000040649 0.000010452 -0.000040006 7 1 -0.000012362 -0.000029971 -0.000047178 8 1 -0.000005889 -0.000008649 -0.000010314 9 1 -0.000022158 -0.000097657 0.000033034 10 1 0.000010102 -0.000050583 -0.000077426 11 1 0.000029909 0.000051650 -0.000058346 12 7 0.000315377 -0.000364530 0.000242809 13 1 0.000021990 -0.000064360 0.000019217 14 1 0.000049460 -0.000012843 0.000033575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687024 RMS 0.000201776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000026 Magnitude of corrector gradient = 0.0013065644 Magnitude of analytic gradient = 0.0013076571 Magnitude of difference = 0.0000189087 Angle between gradients (degrees)= 0.8275 Pt206 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046193 0.099031 -0.555391 2 7 0 2.931485 -0.239150 0.518469 3 8 0 1.463893 -0.363740 0.625604 4 16 0 -1.518934 0.206462 -0.708543 5 6 0 -1.870757 -1.329992 0.178705 6 1 0 -2.100104 -2.090906 -0.573449 7 1 0 -0.994210 -1.643545 0.749992 8 1 0 -2.729976 -1.205721 0.841645 9 1 0 2.034830 -0.586893 -1.399296 10 1 0 1.872120 1.147593 -0.794902 11 1 0 3.136661 0.622194 1.033374 12 7 0 -1.229543 1.250702 0.629575 13 1 0 -0.238482 1.459546 0.705217 14 1 0 -1.748706 2.114576 0.514332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432229 0.000000 3 O 1.395700 1.476762 0.000000 4 S 3.570032 4.637926 3.316977 0.000000 5 C 4.233615 4.936284 3.500464 1.808778 0.000000 6 H 4.689128 5.471578 4.137983 2.373585 1.094223 7 H 3.739605 4.175764 2.774103 2.413542 1.092254 8 H 5.144500 5.752464 4.283007 2.421563 1.092333 9 H 1.087564 2.145399 2.115652 3.706183 4.277369 10 H 1.089564 2.184091 2.113910 3.520289 4.592980 11 H 1.996745 1.024274 1.984060 4.988153 5.442032 12 N 3.668915 4.421103 3.140229 1.721843 2.697114 13 H 2.942767 3.601268 2.495755 2.282213 3.274608 14 H 4.428091 5.238724 4.058968 2.277963 3.463032 6 7 8 9 10 6 H 0.000000 7 H 1.781748 0.000000 8 H 1.784035 1.792477 0.000000 9 H 4.476801 3.861481 5.301711 0.000000 10 H 5.129861 4.288706 5.421777 1.843965 0.000000 11 H 6.112813 4.719955 6.147802 2.931519 2.284229 12 N 3.656704 2.906295 2.886225 4.260188 3.414685 13 H 4.207889 3.194104 3.651001 3.712793 2.608124 14 H 4.358075 3.840348 3.477700 5.027429 3.969827 11 12 13 14 11 H 0.000000 12 N 4.429652 0.000000 13 H 3.492912 1.015647 0.000000 14 H 5.134532 1.014440 1.657190 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9496627 1.2103243 1.1367737 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.5607282005 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.5558301941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.046193 0.099031 -0.555391 2 N 2 1.830 1.100 2.931485 -0.239150 0.518469 3 O 3 1.750 1.100 1.463893 -0.363740 0.625604 4 S 4 2.018 1.100 -1.518934 0.206462 -0.708543 5 C 5 1.925 1.100 -1.870757 -1.329992 0.178705 6 H 6 1.443 1.100 -2.100104 -2.090906 -0.573449 7 H 7 1.443 1.100 -0.994210 -1.643545 0.749992 8 H 8 1.443 1.100 -2.729976 -1.205721 0.841645 9 H 9 1.443 1.100 2.034830 -0.586893 -1.399296 10 H 10 1.443 1.100 1.872120 1.147593 -0.794902 11 H 11 1.443 1.100 3.136661 0.622194 1.033374 12 N 12 1.830 1.100 -1.229543 1.250702 0.629575 13 H 13 1.443 1.100 -0.238482 1.459546 0.705217 14 H 14 1.443 1.100 -1.748706 2.114576 0.514332 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00673 SCF Done: E(RwB97XD) = -663.724787792 A.U. after 6 cycles Convg = 0.9297D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000341 -0.000480044 -0.000140660 2 7 0.000128723 0.000230528 -0.000008770 3 8 0.000137725 0.000686149 0.000448580 4 16 -0.000386840 0.000215835 -0.000056181 5 6 -0.000226366 -0.000083692 -0.000338048 6 1 -0.000041739 0.000009846 -0.000041530 7 1 -0.000012787 -0.000031289 -0.000047627 8 1 -0.000006901 -0.000008600 -0.000010823 9 1 -0.000021698 -0.000096573 0.000031945 10 1 0.000011091 -0.000052814 -0.000077200 11 1 0.000028990 0.000048154 -0.000058285 12 7 0.000314525 -0.000364269 0.000244938 13 1 0.000026458 -0.000061491 0.000018621 14 1 0.000048479 -0.000011738 0.000035039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686149 RMS 0.000202163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000033 Magnitude of corrector gradient = 0.0013099133 Magnitude of analytic gradient = 0.0013101656 Magnitude of difference = 0.0000084715 Angle between gradients (degrees)= 0.3703 Pt206 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 84 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13378 NET REACTION COORDINATE UP TO THIS POINT = 11.24040 # OF POINTS ALONG THE PATH = 206 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046196 0.091695 -0.557408 2 7 0 2.933186 -0.236140 0.518334 3 8 0 1.465526 -0.355892 0.630661 4 16 0 -1.521152 0.207683 -0.708843 5 6 0 -1.874194 -1.331270 0.173604 6 1 0 -2.107583 -2.088894 -0.580658 7 1 0 -0.996658 -1.648968 0.741194 8 1 0 -2.731094 -1.207344 0.839627 9 1 0 2.030986 -0.604226 -1.393254 10 1 0 1.874018 1.137933 -0.808703 11 1 0 3.141801 0.630746 1.022751 12 7 0 -1.225533 1.245950 0.632675 13 1 0 -0.233146 1.448900 0.708590 14 1 0 -1.740359 2.112863 0.520626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432287 0.000000 3 O 1.396073 1.476816 0.000000 4 S 3.572444 4.641559 3.321465 0.000000 5 C 4.234225 4.942575 3.509129 1.808791 0.000000 6 H 4.691416 5.481772 4.151830 2.373730 1.094247 7 H 3.738346 4.182036 2.783273 2.413473 1.092319 8 H 5.144095 5.755913 4.287220 2.421574 1.092347 9 H 1.087740 2.145605 2.116046 3.707465 4.270137 10 H 1.089683 2.184249 2.114273 3.521720 4.594669 11 H 1.996954 1.024426 1.984209 4.992046 5.452592 12 N 3.667807 4.416402 3.131724 1.721935 2.696956 13 H 2.939414 3.591827 2.479684 2.282256 3.272399 14 H 4.425525 5.230664 4.047784 2.278016 3.464157 6 7 8 9 10 6 H 0.000000 7 H 1.781848 0.000000 8 H 1.784126 1.792481 0.000000 9 H 4.471275 3.848893 5.294045 0.000000 10 H 5.130064 4.290661 5.424423 1.844304 0.000000 11 H 6.125634 4.733203 6.156541 2.931919 2.284455 12 N 3.656689 2.905978 2.885861 4.258222 3.420008 13 H 4.206145 3.190736 3.648636 3.709363 2.615152 14 H 4.359178 3.840978 3.479525 5.026784 3.972571 11 12 13 14 11 H 0.000000 12 N 4.427667 0.000000 13 H 3.486881 1.015767 0.000000 14 H 5.126820 1.014465 1.657669 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9554908 1.2085323 1.1360501 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.5147853273 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.5098907104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.046196 0.091695 -0.557408 2 N 2 1.830 1.100 2.933186 -0.236140 0.518334 3 O 3 1.750 1.100 1.465526 -0.355892 0.630661 4 S 4 2.018 1.100 -1.521152 0.207683 -0.708843 5 C 5 1.925 1.100 -1.874194 -1.331270 0.173604 6 H 6 1.443 1.100 -2.107583 -2.088894 -0.580658 7 H 7 1.443 1.100 -0.996658 -1.648968 0.741194 8 H 8 1.443 1.100 -2.731094 -1.207344 0.839627 9 H 9 1.443 1.100 2.030986 -0.604226 -1.393254 10 H 10 1.443 1.100 1.874018 1.137933 -0.808703 11 H 11 1.443 1.100 3.141801 0.630746 1.022751 12 N 12 1.830 1.100 -1.225533 1.245950 0.632675 13 H 13 1.443 1.100 -0.233146 1.448900 0.708590 14 H 14 1.443 1.100 -1.740359 2.112863 0.520626 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00672 SCF Done: E(RwB97XD) = -663.724839114 A.U. after 10 cycles Convg = 0.8359D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042355 -0.000513603 -0.000078632 2 7 0.000076262 0.000334129 0.000011798 3 8 0.000196147 0.000734159 0.000273463 4 16 -0.000321141 0.000224835 -0.000021504 5 6 -0.000212804 -0.000087272 -0.000326569 6 1 -0.000036277 0.000022460 -0.000028113 7 1 -0.000020350 -0.000017739 -0.000054035 8 1 -0.000000104 -0.000011767 -0.000017222 9 1 -0.000022045 -0.000017971 0.000137796 10 1 0.000014381 -0.000156022 -0.000044942 11 1 0.000000020 -0.000060812 -0.000123682 12 7 0.000331637 -0.000361148 0.000237846 13 1 -0.000032007 -0.000055694 0.000001945 14 1 0.000068637 -0.000033557 0.000031852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734159 RMS 0.000203266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000063198 Current lowest Hessian eigenvalue = 0.0000145486 Pt207 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046111 0.091613 -0.557340 2 7 0 2.933103 -0.236132 0.518322 3 8 0 1.465476 -0.355846 0.630539 4 16 0 -1.521068 0.207695 -0.708823 5 6 0 -1.874158 -1.331254 0.173577 6 1 0 -2.107490 -2.088858 -0.580689 7 1 0 -0.996641 -1.648885 0.741190 8 1 0 -2.731092 -1.207370 0.839542 9 1 0 2.030946 -0.604233 -1.393024 10 1 0 1.873874 1.137684 -0.808653 11 1 0 3.141675 0.630620 1.022666 12 7 0 -1.225509 1.245891 0.632719 13 1 0 -0.233225 1.449082 0.708392 14 1 0 -1.740406 2.112723 0.520670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432208 0.000000 3 O 1.395855 1.476771 0.000000 4 S 3.572280 4.641390 3.321282 0.000000 5 C 4.234064 4.942459 3.509044 1.808775 0.000000 6 H 4.691204 5.481605 4.151686 2.373702 1.094224 7 H 3.738162 4.181917 2.783203 2.413389 1.092295 8 H 5.143958 5.755831 4.287186 2.421570 1.092334 9 H 1.087566 2.145374 2.115717 3.707312 4.269970 10 H 1.089536 2.184078 2.113929 3.521431 4.594364 11 H 1.996800 1.024268 1.984067 4.991802 5.452383 12 N 3.667710 4.416281 3.131608 1.721900 2.696893 13 H 2.939416 3.591894 2.479801 2.282121 3.272454 14 H 4.425461 5.230565 4.047665 2.277914 3.464006 6 7 8 9 10 6 H 0.000000 7 H 1.781832 0.000000 8 H 1.784084 1.792465 0.000000 9 H 4.471091 3.848695 5.293878 0.000000 10 H 5.129698 4.290320 5.424163 1.844027 0.000000 11 H 6.125360 4.732973 6.156390 2.931576 2.284330 12 N 3.656610 2.905835 2.885836 4.258063 3.419860 13 H 4.206140 3.190812 3.648737 3.709248 2.615007 14 H 4.359016 3.840770 3.479391 5.026647 3.972509 11 12 13 14 11 H 0.000000 12 N 4.427518 0.000000 13 H 3.486918 1.015698 0.000000 14 H 5.126729 1.014432 1.657485 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9559134 1.2086211 1.1361284 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.5284380005 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.5235434257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.046111 0.091613 -0.557340 2 N 2 1.830 1.100 2.933103 -0.236132 0.518322 3 O 3 1.750 1.100 1.465476 -0.355846 0.630539 4 S 4 2.018 1.100 -1.521068 0.207695 -0.708823 5 C 5 1.925 1.100 -1.874158 -1.331254 0.173577 6 H 6 1.443 1.100 -2.107490 -2.088858 -0.580689 7 H 7 1.443 1.100 -0.996641 -1.648885 0.741190 8 H 8 1.443 1.100 -2.731092 -1.207370 0.839542 9 H 9 1.443 1.100 2.030946 -0.604233 -1.393024 10 H 10 1.443 1.100 1.873874 1.137684 -0.808653 11 H 11 1.443 1.100 3.141675 0.630620 1.022666 12 N 12 1.830 1.100 -1.225509 1.245891 0.632719 13 H 13 1.443 1.100 -0.233225 1.449082 0.708392 14 H 14 1.443 1.100 -1.740406 2.112723 0.520670 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00672 SCF Done: E(RwB97XD) = -663.724839239 A.U. after 7 cycles Convg = 0.9263D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013792 -0.000477729 -0.000127092 2 7 0.000104695 0.000221311 -0.000006453 3 8 0.000119674 0.000676931 0.000407608 4 16 -0.000332760 0.000211919 -0.000041914 5 6 -0.000211740 -0.000079199 -0.000330344 6 1 -0.000037100 0.000010563 -0.000037872 7 1 -0.000011448 -0.000027668 -0.000044452 8 1 -0.000006191 -0.000008293 -0.000010950 9 1 -0.000022189 -0.000093343 0.000037477 10 1 0.000009189 -0.000054130 -0.000075517 11 1 0.000026422 0.000046129 -0.000060703 12 7 0.000301729 -0.000365309 0.000239497 13 1 0.000031657 -0.000053237 0.000017166 14 1 0.000041855 -0.000007945 0.000033550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676931 RMS 0.000194058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000030 Magnitude of corrector gradient = 0.0012544237 Magnitude of analytic gradient = 0.0012576414 Magnitude of difference = 0.0000145067 Angle between gradients (degrees)= 0.6453 Pt207 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 85 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13387 NET REACTION COORDINATE UP TO THIS POINT = 11.37426 # OF POINTS ALONG THE PATH = 207 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045879 0.084029 -0.559417 2 7 0 2.934465 -0.233164 0.518194 3 8 0 1.466789 -0.347817 0.635413 4 16 0 -1.522974 0.208948 -0.709062 5 6 0 -1.877360 -1.332498 0.168458 6 1 0 -2.114265 -2.086905 -0.587906 7 1 0 -0.999002 -1.653960 0.732708 8 1 0 -2.732235 -1.209121 0.837166 9 1 0 2.026883 -0.621947 -1.386733 10 1 0 1.875617 1.127600 -0.822786 11 1 0 3.146495 0.639132 1.011771 12 7 0 -1.221477 1.241080 0.635948 13 1 0 -0.228006 1.438838 0.711663 14 1 0 -1.732282 2.110775 0.527115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432285 0.000000 3 O 1.396229 1.476806 0.000000 4 S 3.574173 4.644392 3.325100 0.000000 5 C 4.234165 4.948182 3.517240 1.808781 0.000000 6 H 4.692608 5.490855 4.164720 2.373868 1.094230 7 H 3.736508 4.187701 2.792061 2.413229 1.092350 8 H 5.143253 5.758969 4.291195 2.421581 1.092339 9 H 1.087756 2.145600 2.116111 3.708249 4.262231 10 H 1.089675 2.184276 2.114318 3.522397 4.595594 11 H 1.997030 1.024440 1.984219 4.995025 5.462383 12 N 3.666508 4.411249 3.122719 1.721990 2.696671 13 H 2.936274 3.582491 2.463794 2.282112 3.270435 14 H 4.422980 5.222322 4.036144 2.277913 3.464940 6 7 8 9 10 6 H 0.000000 7 H 1.781930 0.000000 8 H 1.784159 1.792454 0.000000 9 H 4.464677 3.835761 5.285802 0.000000 10 H 5.129072 4.291861 5.426602 1.844405 0.000000 11 H 6.137251 4.745661 6.164901 2.932008 2.284586 12 N 3.656552 2.905187 2.885543 4.256049 3.425314 13 H 4.204488 3.187519 3.646725 3.706025 2.622334 14 H 4.360011 3.840989 3.481055 5.026122 3.975651 11 12 13 14 11 H 0.000000 12 N 4.425242 0.000000 13 H 3.480927 1.015789 0.000000 14 H 5.118896 1.014463 1.657831 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9617427 1.2071329 1.1356612 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.4974663324 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.4925749282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045879 0.084029 -0.559417 2 N 2 1.830 1.100 2.934465 -0.233164 0.518194 3 O 3 1.750 1.100 1.466789 -0.347817 0.635413 4 S 4 2.018 1.100 -1.522974 0.208948 -0.709062 5 C 5 1.925 1.100 -1.877360 -1.332498 0.168458 6 H 6 1.443 1.100 -2.114265 -2.086905 -0.587906 7 H 7 1.443 1.100 -0.999002 -1.653960 0.732708 8 H 8 1.443 1.100 -2.732235 -1.209121 0.837166 9 H 9 1.443 1.100 2.026883 -0.621947 -1.386733 10 H 10 1.443 1.100 1.875617 1.127600 -0.822786 11 H 11 1.443 1.100 3.146495 0.639132 1.011771 12 N 12 1.830 1.100 -1.221477 1.241080 0.635948 13 H 13 1.443 1.100 -0.228006 1.438838 0.711663 14 H 14 1.443 1.100 -1.732282 2.110775 0.527115 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00672 SCF Done: E(RwB97XD) = -663.724888355 A.U. after 10 cycles Convg = 0.8348D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057583 -0.000517275 -0.000062354 2 7 0.000062252 0.000342844 0.000009580 3 8 0.000217946 0.000717292 0.000225872 4 16 -0.000275093 0.000215001 -0.000012672 5 6 -0.000189250 -0.000072518 -0.000316188 6 1 -0.000032281 0.000016611 -0.000032180 7 1 -0.000036320 -0.000032986 -0.000045531 8 1 -0.000003399 -0.000010617 -0.000013708 9 1 -0.000022280 -0.000005538 0.000149871 10 1 0.000012644 -0.000169633 -0.000038411 11 1 -0.000003005 -0.000075343 -0.000129297 12 7 0.000295524 -0.000345477 0.000223200 13 1 -0.000022496 -0.000030234 0.000007830 14 1 0.000053341 -0.000032127 0.000033988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717292 RMS 0.000196299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000170496 Current lowest Hessian eigenvalue = 0.0000144757 Pt208 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045797 0.083916 -0.559332 2 7 0 2.934465 -0.233102 0.518154 3 8 0 1.466854 -0.347817 0.635305 4 16 0 -1.522868 0.208947 -0.709017 5 6 0 -1.877438 -1.332498 0.168406 6 1 0 -2.114419 -2.086791 -0.588044 7 1 0 -0.999250 -1.654223 0.732725 8 1 0 -2.732357 -1.209082 0.837043 9 1 0 2.026862 -0.621980 -1.386465 10 1 0 1.875385 1.127283 -0.822728 11 1 0 3.146425 0.639063 1.011633 12 7 0 -1.221528 1.241081 0.635957 13 1 0 -0.228248 1.439570 0.711335 14 1 0 -1.732869 2.110448 0.527384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432204 0.000000 3 O 1.395968 1.476742 0.000000 4 S 3.573991 4.644263 3.325000 0.000000 5 C 4.234101 4.948274 3.517369 1.808769 0.000000 6 H 4.692568 5.490999 4.164869 2.373811 1.094227 7 H 3.736690 4.188048 2.792465 2.413338 1.092327 8 H 5.143196 5.759089 4.291369 2.421564 1.092334 9 H 1.087564 2.145354 2.115733 3.708093 4.262161 10 H 1.089511 2.184093 2.113924 3.521987 4.595275 11 H 1.996873 1.024266 1.984064 4.994790 5.462351 12 N 3.666492 4.411278 3.122818 1.721935 2.696689 13 H 2.936609 3.583002 2.464529 2.282077 3.270927 14 H 4.423358 5.222673 4.036451 2.277826 3.464627 6 7 8 9 10 6 H 0.000000 7 H 1.781895 0.000000 8 H 1.784122 1.792399 0.000000 9 H 4.464679 3.835863 5.285720 0.000000 10 H 5.128731 4.291822 5.426300 1.844090 0.000000 11 H 6.137241 4.745900 6.164916 2.931642 2.284466 12 N 3.656523 2.905436 2.885539 4.255963 3.425139 13 H 4.204908 3.188489 3.647153 3.706248 2.622240 14 H 4.359653 3.840978 3.480538 5.026385 3.976042 11 12 13 14 11 H 0.000000 12 N 4.425219 0.000000 13 H 3.481294 1.015719 0.000000 14 H 5.119275 1.014424 1.657648 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9620607 1.2071644 1.1356736 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.5075748405 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.5026838502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045797 0.083916 -0.559332 2 N 2 1.830 1.100 2.934465 -0.233102 0.518154 3 O 3 1.750 1.100 1.466854 -0.347817 0.635305 4 S 4 2.018 1.100 -1.522868 0.208947 -0.709017 5 C 5 1.925 1.100 -1.877438 -1.332498 0.168406 6 H 6 1.443 1.100 -2.114419 -2.086791 -0.588044 7 H 7 1.443 1.100 -0.999250 -1.654223 0.732725 8 H 8 1.443 1.100 -2.732357 -1.209082 0.837043 9 H 9 1.443 1.100 2.026862 -0.621980 -1.386465 10 H 10 1.443 1.100 1.875385 1.127283 -0.822728 11 H 11 1.443 1.100 3.146425 0.639063 1.011633 12 N 12 1.830 1.100 -1.221528 1.241081 0.635957 13 H 13 1.443 1.100 -0.228248 1.439570 0.711335 14 H 14 1.443 1.100 -1.732869 2.110448 0.527384 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00672 SCF Done: E(RwB97XD) = -663.724888535 A.U. after 8 cycles Convg = 0.7698D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021456 -0.000477108 -0.000120755 2 7 0.000099148 0.000216925 -0.000013240 3 8 0.000123118 0.000654144 0.000385318 4 16 -0.000272992 0.000201188 -0.000023146 5 6 -0.000206219 -0.000080193 -0.000323340 6 1 -0.000033165 0.000013129 -0.000034041 7 1 -0.000016627 -0.000026865 -0.000042121 8 1 -0.000007938 -0.000007959 -0.000012209 9 1 -0.000021723 -0.000090799 0.000039629 10 1 0.000007066 -0.000054854 -0.000073608 11 1 0.000024511 0.000043713 -0.000062242 12 7 0.000260637 -0.000348976 0.000230602 13 1 0.000038915 -0.000038481 0.000015090 14 1 0.000026727 -0.000003865 0.000034063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654144 RMS 0.000185096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000012 Magnitude of corrector gradient = 0.0011931014 Magnitude of analytic gradient = 0.0011995605 Magnitude of difference = 0.0000322159 Angle between gradients (degrees)= 1.5116 Pt208 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045762 0.083841 -0.559358 2 7 0 2.934468 -0.233089 0.518128 3 8 0 1.466864 -0.347816 0.635305 4 16 0 -1.522784 0.208945 -0.708991 5 6 0 -1.877464 -1.332500 0.168387 6 1 0 -2.114342 -2.086793 -0.588081 7 1 0 -0.999367 -1.654224 0.732837 8 1 0 -2.732470 -1.209081 0.836910 9 1 0 2.026815 -0.622123 -1.386431 10 1 0 1.875328 1.127189 -0.822836 11 1 0 3.146425 0.639136 1.011514 12 7 0 -1.221614 1.241117 0.635969 13 1 0 -0.228404 1.440034 0.711182 14 1 0 -1.733346 2.110279 0.527553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432208 0.000000 3 O 1.395948 1.476737 0.000000 4 S 3.573871 4.644169 3.324923 0.000000 5 C 4.234069 4.948304 3.517407 1.808768 0.000000 6 H 4.692434 5.490937 4.164823 2.373809 1.094218 7 H 3.736770 4.188172 2.792582 2.413345 1.092321 8 H 5.143220 5.759199 4.291484 2.421559 1.092333 9 H 1.087563 2.145350 2.115705 3.707998 4.262100 10 H 1.089515 2.184106 2.113920 3.521831 4.595220 11 H 1.996860 1.024271 1.984069 4.994668 5.462387 12 N 3.666585 4.411370 3.122919 1.721918 2.696716 13 H 2.936896 3.583345 2.464974 2.282081 3.271234 14 H 4.423741 5.223021 4.036730 2.277817 3.464462 6 7 8 9 10 6 H 0.000000 7 H 1.781883 0.000000 8 H 1.784114 1.792381 0.000000 9 H 4.464504 3.835924 5.285694 0.000000 10 H 5.128572 4.291882 5.426299 1.844093 0.000000 11 H 6.137186 4.746025 6.165047 2.931627 2.284453 12 N 3.656535 2.905474 2.885573 4.256062 3.425222 13 H 4.205158 3.188932 3.647460 3.706546 2.622360 14 H 4.359497 3.840879 3.480245 5.026745 3.976499 11 12 13 14 11 H 0.000000 12 N 4.425289 0.000000 13 H 3.481538 1.015723 0.000000 14 H 5.119634 1.014429 1.657649 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9619819 1.2071772 1.1356806 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.5078919989 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.5030011640 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045762 0.083841 -0.559358 2 N 2 1.830 1.100 2.934468 -0.233089 0.518128 3 O 3 1.750 1.100 1.466864 -0.347816 0.635305 4 S 4 2.018 1.100 -1.522784 0.208945 -0.708991 5 C 5 1.925 1.100 -1.877464 -1.332500 0.168387 6 H 6 1.443 1.100 -2.114342 -2.086793 -0.588081 7 H 7 1.443 1.100 -0.999367 -1.654224 0.732837 8 H 8 1.443 1.100 -2.732470 -1.209081 0.836910 9 H 9 1.443 1.100 2.026815 -0.622123 -1.386431 10 H 10 1.443 1.100 1.875328 1.127189 -0.822836 11 H 11 1.443 1.100 3.146425 0.639136 1.011514 12 N 12 1.830 1.100 -1.221614 1.241117 0.635969 13 H 13 1.443 1.100 -0.228404 1.440034 0.711182 14 H 14 1.443 1.100 -1.733346 2.110279 0.527553 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00672 SCF Done: E(RwB97XD) = -663.724888537 A.U. after 7 cycles Convg = 0.8541D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019362 -0.000476954 -0.000129129 2 7 0.000102285 0.000222896 -0.000014815 3 8 0.000117515 0.000653973 0.000396333 4 16 -0.000276096 0.000199379 -0.000028159 5 6 -0.000204723 -0.000075856 -0.000317020 6 1 -0.000034896 0.000009476 -0.000039006 7 1 -0.000012542 -0.000027475 -0.000041174 8 1 -0.000009513 -0.000008226 -0.000012648 9 1 -0.000021149 -0.000089848 0.000037040 10 1 0.000008258 -0.000057181 -0.000072723 11 1 0.000023558 0.000039428 -0.000061044 12 7 0.000262084 -0.000339653 0.000230850 13 1 0.000034023 -0.000043330 0.000016274 14 1 0.000030558 -0.000006630 0.000035222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653973 RMS 0.000185253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000027 Magnitude of corrector gradient = 0.0011965495 Magnitude of analytic gradient = 0.0012005755 Magnitude of difference = 0.0000203771 Angle between gradients (degrees)= 0.9549 Pt208 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 86 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13379 NET REACTION COORDINATE UP TO THIS POINT = 11.50805 # OF POINTS ALONG THE PATH = 208 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045440 0.076035 -0.561384 2 7 0 2.935888 -0.230046 0.517917 3 8 0 1.468303 -0.339707 0.640170 4 16 0 -1.524516 0.210172 -0.709158 5 6 0 -1.880767 -1.333725 0.163281 6 1 0 -2.121067 -2.084762 -0.595368 7 1 0 -1.002121 -1.659449 0.724660 8 1 0 -2.733925 -1.210793 0.834266 9 1 0 2.022639 -0.640115 -1.379807 10 1 0 1.876854 1.116661 -0.837094 11 1 0 3.151299 0.647672 1.000289 12 7 0 -1.217847 1.236441 0.639154 13 1 0 -0.223695 1.431078 0.714007 14 1 0 -1.726414 2.107931 0.534289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432297 0.000000 3 O 1.396303 1.476746 0.000000 4 S 3.575529 4.647011 3.328666 0.000000 5 C 4.234107 4.954194 3.525871 1.808779 0.000000 6 H 4.693611 5.500198 4.177960 2.373931 1.094235 7 H 3.735431 4.194502 2.802116 2.413341 1.092366 8 H 5.142576 5.762700 4.295949 2.421564 1.092342 9 H 1.087753 2.145586 2.116092 3.708782 4.254268 10 H 1.089651 2.184314 2.114292 3.522415 4.596179 11 H 1.997127 1.024438 1.984207 4.997685 5.472495 12 N 3.665634 4.406677 3.114426 1.721982 2.696604 13 H 2.934576 3.575017 2.450304 2.282135 3.270064 14 H 4.422215 5.215694 4.025961 2.277809 3.465035 6 7 8 9 10 6 H 0.000000 7 H 1.781967 0.000000 8 H 1.784172 1.792331 0.000000 9 H 4.457876 3.823219 5.277565 0.000000 10 H 5.127467 4.293526 5.428606 1.844465 0.000000 11 H 6.148997 4.759168 6.173922 2.932086 2.284762 12 N 3.656535 2.905173 2.885397 4.254224 3.430865 13 H 4.204238 3.187070 3.646258 3.704040 2.630034 14 H 4.360110 3.841093 3.481235 5.027019 3.980810 11 12 13 14 11 H 0.000000 12 N 4.423404 0.000000 13 H 3.476531 1.015787 0.000000 14 H 5.112885 1.014461 1.657888 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9675559 1.2056860 1.1351605 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.4740133856 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.4691264504 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045440 0.076035 -0.561384 2 N 2 1.830 1.100 2.935888 -0.230046 0.517917 3 O 3 1.750 1.100 1.468303 -0.339707 0.640170 4 S 4 2.018 1.100 -1.524516 0.210172 -0.709158 5 C 5 1.925 1.100 -1.880767 -1.333725 0.163281 6 H 6 1.443 1.100 -2.121067 -2.084762 -0.595368 7 H 7 1.443 1.100 -1.002121 -1.659449 0.724660 8 H 8 1.443 1.100 -2.733925 -1.210793 0.834266 9 H 9 1.443 1.100 2.022639 -0.640115 -1.379807 10 H 10 1.443 1.100 1.876854 1.116661 -0.837094 11 H 11 1.443 1.100 3.151299 0.647672 1.000289 12 N 12 1.830 1.100 -1.217847 1.236441 0.639154 13 H 13 1.443 1.100 -0.223695 1.431078 0.714007 14 H 14 1.443 1.100 -1.726414 2.107931 0.534289 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724936110 A.U. after 10 cycles Convg = 0.7935D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059370 -0.000517423 -0.000061250 2 7 0.000070275 0.000342262 -0.000006857 3 8 0.000214338 0.000701351 0.000218557 4 16 -0.000216560 0.000202431 0.000004522 5 6 -0.000195370 -0.000073911 -0.000307075 6 1 -0.000028892 0.000018285 -0.000029121 7 1 -0.000043490 -0.000034574 -0.000044730 8 1 -0.000005859 -0.000010408 -0.000017111 9 1 -0.000020615 -0.000001821 0.000148938 10 1 0.000009296 -0.000170022 -0.000035218 11 1 -0.000003692 -0.000073053 -0.000128837 12 7 0.000229127 -0.000299620 0.000212975 13 1 0.000016212 -0.000050804 0.000010232 14 1 0.000034599 -0.000032695 0.000034975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701351 RMS 0.000188032 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt209 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045371 0.075958 -0.561298 2 7 0 2.935915 -0.229988 0.517842 3 8 0 1.468380 -0.339733 0.640049 4 16 0 -1.524397 0.210163 -0.709108 5 6 0 -1.880896 -1.333731 0.163226 6 1 0 -2.121179 -2.084658 -0.595524 7 1 0 -1.002475 -1.659726 0.724741 8 1 0 -2.734158 -1.210777 0.834058 9 1 0 2.022637 -0.640053 -1.379576 10 1 0 1.876595 1.116383 -0.836963 11 1 0 3.151250 0.647579 1.000148 12 7 0 -1.217952 1.236460 0.639160 13 1 0 -0.223823 1.431104 0.714129 14 1 0 -1.726608 2.107865 0.534327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432207 0.000000 3 O 1.396049 1.476698 0.000000 4 S 3.575346 4.646883 3.328562 0.000000 5 C 4.234114 4.954359 3.526052 1.808774 0.000000 6 H 4.693567 5.500327 4.178079 2.373869 1.094226 7 H 3.735754 4.194982 2.802620 2.413464 1.092335 8 H 5.142625 5.762956 4.296240 2.421559 1.092332 9 H 1.087551 2.145326 2.115722 3.708618 4.254291 10 H 1.089477 2.184118 2.113878 3.521978 4.595887 11 H 1.996957 1.024262 1.984064 4.997456 5.472525 12 N 3.665670 4.406790 3.114605 1.721924 2.696644 13 H 2.934685 3.575150 2.450490 2.282060 3.270122 14 H 4.422314 5.215836 4.026147 2.277782 3.464982 6 7 8 9 10 6 H 0.000000 7 H 1.781899 0.000000 8 H 1.784129 1.792270 0.000000 9 H 4.457896 3.823504 5.277594 0.000000 10 H 5.127101 4.293570 5.428354 1.844133 0.000000 11 H 6.148968 4.759511 6.174067 2.931698 2.284623 12 N 3.656514 2.905452 2.885452 4.254176 3.430682 13 H 4.204253 3.187420 3.646327 3.704035 2.629960 14 H 4.359988 3.841272 3.481146 5.027019 3.980772 11 12 13 14 11 H 0.000000 12 N 4.423462 0.000000 13 H 3.476613 1.015775 0.000000 14 H 5.113015 1.014429 1.657919 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9678724 1.2057037 1.1351588 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.4835180273 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.4786314694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045371 0.075958 -0.561298 2 N 2 1.830 1.100 2.935915 -0.229988 0.517842 3 O 3 1.750 1.100 1.468380 -0.339733 0.640049 4 S 4 2.018 1.100 -1.524397 0.210163 -0.709108 5 C 5 1.925 1.100 -1.880896 -1.333731 0.163226 6 H 6 1.443 1.100 -2.121179 -2.084658 -0.595524 7 H 7 1.443 1.100 -1.002475 -1.659726 0.724741 8 H 8 1.443 1.100 -2.734158 -1.210777 0.834058 9 H 9 1.443 1.100 2.022637 -0.640053 -1.379576 10 H 10 1.443 1.100 1.876595 1.116383 -0.836963 11 H 11 1.443 1.100 3.151250 0.647579 1.000148 12 N 12 1.830 1.100 -1.217952 1.236460 0.639160 13 H 13 1.443 1.100 -0.223823 1.431104 0.714129 14 H 14 1.443 1.100 -1.726608 2.107865 0.534327 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724936261 A.U. after 8 cycles Convg = 0.5864D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027399 -0.000476842 -0.000117997 2 7 0.000101791 0.000215725 -0.000024169 3 8 0.000127758 0.000639332 0.000376826 4 16 -0.000218476 0.000187944 -0.000008185 5 6 -0.000217208 -0.000075856 -0.000317655 6 1 -0.000031850 0.000012466 -0.000034719 7 1 -0.000019187 -0.000027891 -0.000037901 8 1 -0.000012436 -0.000006761 -0.000012980 9 1 -0.000021884 -0.000093871 0.000036016 10 1 0.000004491 -0.000049950 -0.000074216 11 1 0.000024773 0.000047636 -0.000060990 12 7 0.000241431 -0.000323062 0.000228427 13 1 0.000020609 -0.000039735 0.000015564 14 1 0.000027587 -0.000009135 0.000031980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639332 RMS 0.000179487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000049 Magnitude of corrector gradient = 0.0011575856 Magnitude of analytic gradient = 0.0011632066 Magnitude of difference = 0.0000228563 Angle between gradients (degrees)= 1.0939 Pt209 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045339 0.075911 -0.561324 2 7 0 2.935930 -0.229956 0.517808 3 8 0 1.468404 -0.339733 0.640054 4 16 0 -1.524303 0.210144 -0.709083 5 6 0 -1.880974 -1.333718 0.163235 6 1 0 -2.121111 -2.084669 -0.595522 7 1 0 -1.002676 -1.659704 0.724937 8 1 0 -2.734357 -1.210735 0.833908 9 1 0 2.022593 -0.640167 -1.379553 10 1 0 1.876527 1.116324 -0.837058 11 1 0 3.151260 0.647673 1.000027 12 7 0 -1.218059 1.236506 0.639167 13 1 0 -0.223968 1.431303 0.714174 14 1 0 -1.726833 2.107835 0.534277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432213 0.000000 3 O 1.396038 1.476695 0.000000 4 S 3.575220 4.646787 3.328488 0.000000 5 C 4.234143 4.954450 3.526144 1.808774 0.000000 6 H 4.693461 5.500284 4.178045 2.373867 1.094215 7 H 3.735937 4.195200 2.802814 2.413471 1.092329 8 H 5.142725 5.763159 4.296443 2.421559 1.092332 9 H 1.087558 2.145329 2.115702 3.708508 4.254297 10 H 1.089489 2.184140 2.113889 3.521816 4.595879 11 H 1.996946 1.024274 1.984076 4.997337 5.472614 12 N 3.665778 4.406911 3.114741 1.721913 2.696668 13 H 2.934917 3.575374 2.450752 2.282052 3.270251 14 H 4.422481 5.216023 4.026328 2.277761 3.464927 6 7 8 9 10 6 H 0.000000 7 H 1.781882 0.000000 8 H 1.784125 1.792252 0.000000 9 H 4.457754 3.823687 5.277644 0.000000 10 H 5.126968 4.293713 5.428405 1.844152 0.000000 11 H 6.148932 4.759711 6.174282 2.931693 2.284614 12 N 3.656524 2.905474 2.885494 4.254287 3.430764 13 H 4.204345 3.187606 3.646472 3.704283 2.630135 14 H 4.359930 3.841238 3.481062 5.027171 3.980936 11 12 13 14 11 H 0.000000 12 N 4.423561 0.000000 13 H 3.476773 1.015770 0.000000 14 H 5.113197 1.014429 1.657909 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9677989 1.2057056 1.1351586 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.4832899755 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.4784035846 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.045339 0.075911 -0.561324 2 N 2 1.830 1.100 2.935930 -0.229956 0.517808 3 O 3 1.750 1.100 1.468404 -0.339733 0.640054 4 S 4 2.018 1.100 -1.524303 0.210144 -0.709083 5 C 5 1.925 1.100 -1.880974 -1.333718 0.163235 6 H 6 1.443 1.100 -2.121111 -2.084669 -0.595522 7 H 7 1.443 1.100 -1.002676 -1.659704 0.724937 8 H 8 1.443 1.100 -2.734357 -1.210735 0.833908 9 H 9 1.443 1.100 2.022593 -0.640167 -1.379553 10 H 10 1.443 1.100 1.876527 1.116324 -0.837058 11 H 11 1.443 1.100 3.151260 0.647673 1.000027 12 N 12 1.830 1.100 -1.218059 1.236506 0.639167 13 H 13 1.443 1.100 -0.223968 1.431303 0.714174 14 H 14 1.443 1.100 -1.726833 2.107835 0.534277 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00671 SCF Done: E(RwB97XD) = -663.724936265 A.U. after 7 cycles Convg = 0.4399D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027205 -0.000478778 -0.000126103 2 7 0.000104019 0.000227255 -0.000025010 3 8 0.000125001 0.000641663 0.000383205 4 16 -0.000220066 0.000185137 -0.000013666 5 6 -0.000217290 -0.000070603 -0.000310630 6 1 -0.000034169 0.000008815 -0.000039951 7 1 -0.000015002 -0.000028384 -0.000036902 8 1 -0.000013570 -0.000007033 -0.000014002 9 1 -0.000021181 -0.000088955 0.000037362 10 1 0.000006131 -0.000057488 -0.000071549 11 1 0.000022763 0.000038786 -0.000061565 12 7 0.000236993 -0.000320990 0.000228988 13 1 0.000025419 -0.000040768 0.000015998 14 1 0.000028157 -0.000008658 0.000033826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641663 RMS 0.000179990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000027 Magnitude of corrector gradient = 0.0011628989 Magnitude of analytic gradient = 0.0011664701 Magnitude of difference = 0.0000160595 Angle between gradients (degrees)= 0.7703 Pt209 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 87 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13382 NET REACTION COORDINATE UP TO THIS POINT = 11.64187 # OF POINTS ALONG THE PATH = 209 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044880 0.067898 -0.563335 2 7 0 2.937405 -0.226792 0.517453 3 8 0 1.469956 -0.331601 0.644864 4 16 0 -1.525723 0.211320 -0.709150 5 6 0 -1.884523 -1.334910 0.158130 6 1 0 -2.127781 -2.082555 -0.602924 7 1 0 -1.006125 -1.665125 0.717255 8 1 0 -2.736410 -1.212343 0.830788 9 1 0 2.018297 -0.658397 -1.372655 10 1 0 1.877690 1.105368 -0.851438 11 1 0 3.156129 0.656311 0.988407 12 7 0 -1.214643 1.231981 0.642349 13 1 0 -0.219737 1.422948 0.717090 14 1 0 -1.720720 2.105317 0.541012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432322 0.000000 3 O 1.396382 1.476694 0.000000 4 S 3.576456 4.649302 3.331998 0.000000 5 C 4.234217 4.960648 3.534978 1.808795 0.000000 6 H 4.694370 5.509556 4.191244 2.373946 1.094235 7 H 3.735226 4.202398 2.813273 2.413640 1.092357 8 H 5.142307 5.767292 4.301602 2.421566 1.092338 9 H 1.087755 2.145589 2.116095 3.709006 4.246526 10 H 1.089633 2.184377 2.114248 3.521760 4.596568 11 H 1.997250 1.024455 1.984231 4.999945 5.482927 12 N 3.665140 4.402626 3.106745 1.721937 2.696690 13 H 2.933281 3.567778 2.436949 2.282061 3.269516 14 H 4.421584 5.209358 4.016188 2.277752 3.465342 6 7 8 9 10 6 H 0.000000 7 H 1.781918 0.000000 8 H 1.784161 1.792145 0.000000 9 H 4.450918 3.811608 5.269654 0.000000 10 H 5.125272 4.295674 5.430615 1.844534 0.000000 11 H 6.160635 4.773567 6.183746 2.932189 2.284970 12 N 3.656593 2.905566 2.885481 4.252726 3.436561 13 H 4.203763 3.186628 3.645727 3.702409 2.638245 14 H 4.360340 3.841607 3.481733 5.027971 3.985897 11 12 13 14 11 H 0.000000 12 N 4.422081 0.000000 13 H 3.472437 1.015822 0.000000 14 H 5.107195 1.014445 1.658186 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9731008 1.2042392 1.1346106 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.4479793415 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.4430975428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.044880 0.067898 -0.563335 2 N 2 1.830 1.100 2.937405 -0.226792 0.517453 3 O 3 1.750 1.100 1.469956 -0.331601 0.644864 4 S 4 2.018 1.100 -1.525723 0.211320 -0.709150 5 C 5 1.925 1.100 -1.884523 -1.334910 0.158130 6 H 6 1.443 1.100 -2.127781 -2.082555 -0.602924 7 H 7 1.443 1.100 -1.006125 -1.665125 0.717255 8 H 8 1.443 1.100 -2.736410 -1.212343 0.830788 9 H 9 1.443 1.100 2.018297 -0.658397 -1.372655 10 H 10 1.443 1.100 1.877690 1.105368 -0.851438 11 H 11 1.443 1.100 3.156129 0.656311 0.988407 12 N 12 1.830 1.100 -1.214643 1.231981 0.642349 13 H 13 1.443 1.100 -0.219737 1.422948 0.717090 14 H 14 1.443 1.100 -1.720720 2.105317 0.541012 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00670 SCF Done: E(RwB97XD) = -663.724983148 A.U. after 10 cycles Convg = 0.7783D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065968 -0.000519961 -0.000052161 2 7 0.000076927 0.000358201 -0.000023330 3 8 0.000206379 0.000688514 0.000208654 4 16 -0.000159738 0.000178669 0.000016292 5 6 -0.000224834 -0.000073847 -0.000302965 6 1 -0.000030488 0.000018710 -0.000030727 7 1 -0.000021396 -0.000021050 -0.000043680 8 1 -0.000014491 -0.000007595 -0.000018125 9 1 -0.000020170 0.000003305 0.000153044 10 1 0.000007086 -0.000175834 -0.000031612 11 1 -0.000006735 -0.000077141 -0.000132450 12 7 0.000204360 -0.000299882 0.000215409 13 1 0.000016380 -0.000048931 0.000010274 14 1 0.000032689 -0.000023159 0.000031376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688514 RMS 0.000185569 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt210 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044791 0.067834 -0.563230 2 7 0 2.937423 -0.226713 0.517370 3 8 0 1.470004 -0.331649 0.644742 4 16 0 -1.525615 0.211303 -0.709122 5 6 0 -1.884624 -1.334901 0.158093 6 1 0 -2.127899 -2.082466 -0.603022 7 1 0 -1.006274 -1.665208 0.717216 8 1 0 -2.736558 -1.212300 0.830681 9 1 0 2.018294 -0.658297 -1.372415 10 1 0 1.877379 1.105093 -0.851264 11 1 0 3.156037 0.656226 0.988275 12 7 0 -1.214724 1.231971 0.642367 13 1 0 -0.219797 1.422767 0.717282 14 1 0 -1.720671 2.105352 0.540927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432217 0.000000 3 O 1.396124 1.476670 0.000000 4 S 3.576264 4.649177 3.331888 0.000000 5 C 4.234179 4.960776 3.535092 1.808783 0.000000 6 H 4.694328 5.509681 4.191322 2.373895 1.094227 7 H 3.735234 4.202613 2.813465 2.413596 1.092346 8 H 5.142278 5.767461 4.301777 2.421574 1.092335 9 H 1.087542 2.145308 2.115713 3.708834 4.246530 10 H 1.089448 2.184161 2.113816 3.521283 4.596198 11 H 1.997058 1.024268 1.984092 4.999698 5.482888 12 N 3.665122 4.402694 3.106877 1.721900 2.696687 13 H 2.933243 3.567743 2.436938 2.281980 3.269415 14 H 4.421464 5.209311 4.016237 2.277738 3.465369 6 7 8 9 10 6 H 0.000000 7 H 1.781902 0.000000 8 H 1.784141 1.792172 0.000000 9 H 4.450970 3.811619 5.269645 0.000000 10 H 5.124881 4.295364 5.430254 1.844179 0.000000 11 H 6.160572 4.773611 6.183761 2.931772 2.284810 12 N 3.656552 2.905633 2.885463 4.252630 3.436296 13 H 4.203655 3.186555 3.645616 3.702257 2.638068 14 H 4.360306 3.841688 3.481781 5.027772 3.985559 11 12 13 14 11 H 0.000000 12 N 4.422069 0.000000 13 H 3.472360 1.015822 0.000000 14 H 5.107090 1.014429 1.658206 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9735114 1.2042729 1.1346298 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.4590106695 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.4541290057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.044791 0.067834 -0.563230 2 N 2 1.830 1.100 2.937423 -0.226713 0.517370 3 O 3 1.750 1.100 1.470004 -0.331649 0.644742 4 S 4 2.018 1.100 -1.525615 0.211303 -0.709122 5 C 5 1.925 1.100 -1.884624 -1.334901 0.158093 6 H 6 1.443 1.100 -2.127899 -2.082466 -0.603022 7 H 7 1.443 1.100 -1.006274 -1.665208 0.717216 8 H 8 1.443 1.100 -2.736558 -1.212300 0.830681 9 H 9 1.443 1.100 2.018294 -0.658297 -1.372415 10 H 10 1.443 1.100 1.877379 1.105093 -0.851264 11 H 11 1.443 1.100 3.156037 0.656226 0.988275 12 N 12 1.830 1.100 -1.214724 1.231971 0.642367 13 H 13 1.443 1.100 -0.219797 1.422767 0.717282 14 H 14 1.443 1.100 -1.720671 2.105352 0.540927 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00670 SCF Done: E(RwB97XD) = -663.724983292 A.U. after 7 cycles Convg = 0.8813D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037613 -0.000479201 -0.000113158 2 7 0.000101597 0.000222589 -0.000034861 3 8 0.000128256 0.000627552 0.000370570 4 16 -0.000170697 0.000175214 -0.000001285 5 6 -0.000226556 -0.000070795 -0.000309769 6 1 -0.000030986 0.000012347 -0.000033441 7 1 -0.000019728 -0.000025764 -0.000034976 8 1 -0.000012928 -0.000006079 -0.000014850 9 1 -0.000022234 -0.000095646 0.000035602 10 1 0.000002043 -0.000048652 -0.000074555 11 1 0.000024252 0.000050909 -0.000061622 12 7 0.000223213 -0.000310650 0.000226846 13 1 0.000013364 -0.000040364 0.000016227 14 1 0.000028018 -0.000011459 0.000029270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627552 RMS 0.000175733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000088 Magnitude of corrector gradient = 0.0011341172 Magnitude of analytic gradient = 0.0011388780 Magnitude of difference = 0.0000282883 Angle between gradients (degrees)= 1.4058 Pt210 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 88 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13386 NET REACTION COORDINATE UP TO THIS POINT = 11.77573 # OF POINTS ALONG THE PATH = 210 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044083 0.059573 -0.565262 2 7 0 2.938903 -0.223348 0.516815 3 8 0 1.471619 -0.323581 0.649492 4 16 0 -1.526620 0.212405 -0.709120 5 6 0 -1.888371 -1.336023 0.153027 6 1 0 -2.134111 -2.080413 -0.610387 7 1 0 -1.010329 -1.670338 0.710251 8 1 0 -2.739301 -1.213808 0.826931 9 1 0 2.013790 -0.676866 -1.365247 10 1 0 1.877963 1.093653 -0.865859 11 1 0 3.160776 0.665135 0.976118 12 7 0 -1.211733 1.227547 0.645601 13 1 0 -0.216082 1.414709 0.720589 14 1 0 -1.715092 2.102790 0.547349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432354 0.000000 3 O 1.396478 1.476676 0.000000 4 S 3.576866 4.651203 3.335048 0.000000 5 C 4.234126 4.967189 3.544158 1.808809 0.000000 6 H 4.694558 5.518581 4.204170 2.373985 1.094214 7 H 3.734830 4.210419 2.824449 2.413688 1.092348 8 H 5.142029 5.772278 4.307650 2.421598 1.092321 9 H 1.087766 2.145616 2.116112 3.708882 4.238691 10 H 1.089621 2.184462 2.114227 3.520277 4.596382 11 H 1.997389 1.024495 1.984312 5.001667 5.493269 12 N 3.664790 4.398802 3.099418 1.721899 2.696731 13 H 2.932261 3.560715 2.423849 2.281910 3.268823 14 H 4.420863 5.203030 4.006599 2.277672 3.465681 6 7 8 9 10 6 H 0.000000 7 H 1.781890 0.000000 8 H 1.784136 1.792032 0.000000 9 H 4.443516 3.799996 5.261732 0.000000 10 H 5.122177 4.297208 5.432223 1.844607 0.000000 11 H 6.171779 4.787822 6.193836 2.932326 2.285195 12 N 3.656621 2.905594 2.885578 4.251387 3.442188 13 H 4.203119 3.185663 3.645141 3.701044 2.646681 14 H 4.360632 3.841838 3.482383 5.028823 3.990684 11 12 13 14 11 H 0.000000 12 N 4.420903 0.000000 13 H 3.468476 1.015861 0.000000 14 H 5.101449 1.014433 1.658462 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9785680 1.2029012 1.1341320 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.4261658922 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.4212891008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.044083 0.059573 -0.565262 2 N 2 1.830 1.100 2.938903 -0.223348 0.516815 3 O 3 1.750 1.100 1.471619 -0.323581 0.649492 4 S 4 2.018 1.100 -1.526620 0.212405 -0.709120 5 C 5 1.925 1.100 -1.888371 -1.336023 0.153027 6 H 6 1.443 1.100 -2.134111 -2.080413 -0.610387 7 H 7 1.443 1.100 -1.010329 -1.670338 0.710251 8 H 8 1.443 1.100 -2.739301 -1.213808 0.826931 9 H 9 1.443 1.100 2.013790 -0.676866 -1.365247 10 H 10 1.443 1.100 1.877963 1.093653 -0.865859 11 H 11 1.443 1.100 3.160776 0.665135 0.976118 12 N 12 1.830 1.100 -1.211733 1.227547 0.645601 13 H 13 1.443 1.100 -0.216082 1.414709 0.720589 14 H 14 1.443 1.100 -1.715092 2.102790 0.547349 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.725029511 A.U. after 10 cycles Convg = 0.7733D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079156 -0.000530989 -0.000032689 2 7 0.000075064 0.000388641 -0.000038357 3 8 0.000205994 0.000678114 0.000185636 4 16 -0.000127062 0.000158724 0.000012246 5 6 -0.000225329 -0.000056877 -0.000297650 6 1 -0.000032170 0.000010229 -0.000041410 7 1 -0.000003596 -0.000021776 -0.000033733 8 1 -0.000024651 -0.000002998 -0.000011442 9 1 -0.000018120 0.000013273 0.000163159 10 1 0.000004218 -0.000184879 -0.000023110 11 1 -0.000016517 -0.000094892 -0.000142545 12 7 0.000190883 -0.000301544 0.000213405 13 1 0.000021182 -0.000040713 0.000016018 14 1 0.000029260 -0.000014314 0.000030472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678114 RMS 0.000185305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt211 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043962 0.059534 -0.565111 2 7 0 2.938918 -0.223201 0.516733 3 8 0 1.471661 -0.323678 0.649365 4 16 0 -1.526541 0.212377 -0.709110 5 6 0 -1.888476 -1.335996 0.153013 6 1 0 -2.134508 -2.080261 -0.610465 7 1 0 -1.010347 -1.670520 0.710027 8 1 0 -2.739304 -1.213637 0.827054 9 1 0 2.013830 -0.676689 -1.364975 10 1 0 1.877528 1.093381 -0.865585 11 1 0 3.160578 0.665083 0.976024 12 7 0 -1.211722 1.227519 0.645600 13 1 0 -0.216025 1.414425 0.720817 14 1 0 -1.714850 2.102880 0.547247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432227 0.000000 3 O 1.396185 1.476662 0.000000 4 S 3.576673 4.651102 3.334971 0.000000 5 C 4.234062 4.967328 3.544246 1.808788 0.000000 6 H 4.694719 5.518958 4.204428 2.373930 1.094239 7 H 3.734685 4.210557 2.824541 2.413651 1.092375 8 H 5.141860 5.772302 4.307648 2.421593 1.092343 9 H 1.087527 2.145290 2.115687 3.708750 4.238746 10 H 1.089415 2.184203 2.113731 3.519707 4.595890 11 H 1.997153 1.024271 1.984135 5.001370 5.493142 12 N 3.664627 4.398751 3.099479 1.721878 2.696711 13 H 2.932044 3.560497 2.423714 2.281899 3.268687 14 H 4.420551 5.202801 4.006552 2.277694 3.465752 6 7 8 9 10 6 H 0.000000 7 H 1.781944 0.000000 8 H 1.784174 1.792130 0.000000 9 H 4.443872 3.799866 5.261710 0.000000 10 H 5.121867 4.296688 5.431620 1.844212 0.000000 11 H 6.171855 4.787736 6.193576 2.931836 2.284990 12 N 3.656588 2.905741 2.885425 4.251188 3.441677 13 H 4.203060 3.185585 3.644850 3.700748 2.646262 14 H 4.360627 3.842053 3.482396 5.028483 3.990032 11 12 13 14 11 H 0.000000 12 N 4.420692 0.000000 13 H 3.468153 1.015876 0.000000 14 H 5.101069 1.014430 1.658485 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9790992 1.2029466 1.1341626 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.4386939466 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.4338170704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.043962 0.059534 -0.565111 2 N 2 1.830 1.100 2.938918 -0.223201 0.516733 3 O 3 1.750 1.100 1.471661 -0.323678 0.649365 4 S 4 2.018 1.100 -1.526541 0.212377 -0.709110 5 C 5 1.925 1.100 -1.888476 -1.335996 0.153013 6 H 6 1.443 1.100 -2.134508 -2.080261 -0.610465 7 H 7 1.443 1.100 -1.010347 -1.670520 0.710027 8 H 8 1.443 1.100 -2.739304 -1.213637 0.827054 9 H 9 1.443 1.100 2.013830 -0.676689 -1.364975 10 H 10 1.443 1.100 1.877528 1.093381 -0.865585 11 H 11 1.443 1.100 3.160578 0.665083 0.976024 12 N 12 1.830 1.100 -1.211722 1.227519 0.645600 13 H 13 1.443 1.100 -0.216025 1.414425 0.720817 14 H 14 1.443 1.100 -1.714850 2.102880 0.547247 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.725029680 A.U. after 7 cycles Convg = 0.8187D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048944 -0.000480942 -0.000106915 2 7 0.000096836 0.000226070 -0.000047069 3 8 0.000122392 0.000608353 0.000368929 4 16 -0.000132491 0.000167409 0.000001300 5 6 -0.000223290 -0.000071102 -0.000300843 6 1 -0.000027696 0.000016167 -0.000026407 7 1 -0.000025491 -0.000021473 -0.000035744 8 1 -0.000009265 -0.000006489 -0.000017380 9 1 -0.000022160 -0.000099950 0.000032120 10 1 -0.000001463 -0.000043482 -0.000075199 11 1 0.000023983 0.000059397 -0.000060588 12 7 0.000211666 -0.000300891 0.000224480 13 1 0.000008272 -0.000038784 0.000016123 14 1 0.000027651 -0.000014283 0.000027192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608353 RMS 0.000171871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000221 Magnitude of corrector gradient = 0.0011099135 Magnitude of analytic gradient = 0.0011138511 Magnitude of difference = 0.0000474633 Angle between gradients (degrees)= 2.4376 Pt211 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 89 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13385 NET REACTION COORDINATE UP TO THIS POINT = 11.90958 # OF POINTS ALONG THE PATH = 211 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042976 0.051066 -0.567087 2 7 0 2.940346 -0.219615 0.516029 3 8 0 1.473274 -0.315713 0.654082 4 16 0 -1.527325 0.213449 -0.709097 5 6 0 -1.892158 -1.337053 0.148025 6 1 0 -2.140255 -2.078282 -0.617689 7 1 0 -1.014459 -1.675289 0.703459 8 1 0 -2.742224 -1.215106 0.823072 9 1 0 2.009166 -0.695474 -1.357502 10 1 0 1.877467 1.081494 -0.880220 11 1 0 3.165046 0.674232 0.963444 12 7 0 -1.208890 1.223146 0.648847 13 1 0 -0.212538 1.406653 0.724211 14 1 0 -1.709595 2.100239 0.553588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432370 0.000000 3 O 1.396546 1.476684 0.000000 4 S 3.576812 4.652802 3.337943 0.000000 5 C 4.233620 4.973650 3.553218 1.808817 0.000000 6 H 4.694263 5.527428 4.216828 2.374041 1.094208 7 H 3.733965 4.218364 2.835436 2.413645 1.092368 8 H 5.141388 5.777273 4.313686 2.421630 1.092324 9 H 1.087760 2.145613 2.116098 3.708550 4.230670 10 H 1.089599 2.184515 2.114152 3.517867 4.595294 11 H 1.997475 1.024516 1.984386 5.002805 5.503225 12 N 3.664273 4.394924 3.092267 1.721889 2.696719 13 H 2.931281 3.553697 2.411104 2.281835 3.268185 14 H 4.420046 5.196642 3.997197 2.277624 3.465947 6 7 8 9 10 6 H 0.000000 7 H 1.781924 0.000000 8 H 1.784162 1.791996 0.000000 9 H 4.435896 3.788127 5.253630 0.000000 10 H 5.118124 4.297804 5.432966 1.844657 0.000000 11 H 6.182438 4.801677 6.203640 2.932396 2.285349 12 N 3.656635 2.905463 2.885574 4.249992 3.447276 13 H 4.202566 3.184631 3.644545 3.699789 2.654815 14 H 4.360894 3.841913 3.482881 5.029659 3.995079 11 12 13 14 11 H 0.000000 12 N 4.419456 0.000000 13 H 3.464353 1.015910 0.000000 14 H 5.095449 1.014432 1.658721 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9840203 1.2017126 1.1337514 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.4106855965 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.4058132377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.042976 0.051066 -0.567087 2 N 2 1.830 1.100 2.940346 -0.219615 0.516029 3 O 3 1.750 1.100 1.473274 -0.315713 0.654082 4 S 4 2.018 1.100 -1.527325 0.213449 -0.709097 5 C 5 1.925 1.100 -1.892158 -1.337053 0.148025 6 H 6 1.443 1.100 -2.140255 -2.078282 -0.617689 7 H 7 1.443 1.100 -1.014459 -1.675289 0.703459 8 H 8 1.443 1.100 -2.742224 -1.215106 0.823072 9 H 9 1.443 1.100 2.009166 -0.695474 -1.357502 10 H 10 1.443 1.100 1.877467 1.081494 -0.880220 11 H 11 1.443 1.100 3.165046 0.674232 0.963444 12 N 12 1.830 1.100 -1.208890 1.223146 0.648847 13 H 13 1.443 1.100 -0.212538 1.406653 0.724211 14 H 14 1.443 1.100 -1.709595 2.100239 0.553588 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.725075166 A.U. after 10 cycles Convg = 0.7544D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092968 -0.000530745 -0.000018609 2 7 0.000067698 0.000406198 -0.000050972 3 8 0.000204702 0.000656596 0.000173180 4 16 -0.000100107 0.000155478 0.000016080 5 6 -0.000212710 -0.000045706 -0.000286118 6 1 -0.000031057 0.000007271 -0.000042249 7 1 -0.000008715 -0.000026101 -0.000029506 8 1 -0.000022350 -0.000002793 -0.000012325 9 1 -0.000017489 0.000015729 0.000162689 10 1 0.000002514 -0.000185333 -0.000020060 11 1 -0.000021970 -0.000100853 -0.000145452 12 7 0.000176235 -0.000296445 0.000203473 13 1 0.000027146 -0.000038321 0.000020182 14 1 0.000029070 -0.000014974 0.000029686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656596 RMS 0.000182124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt212 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.042847 0.051061 -0.566917 2 7 0 2.940354 -0.219448 0.515945 3 8 0 1.473313 -0.315843 0.653940 4 16 0 -1.527264 0.213424 -0.709085 5 6 0 -1.892273 -1.337028 0.148003 6 1 0 -2.140825 -2.078083 -0.617789 7 1 0 -1.014486 -1.675632 0.703143 8 1 0 -2.742158 -1.214888 0.823279 9 1 0 2.009226 -0.695224 -1.357238 10 1 0 1.877004 1.081257 -0.879886 11 1 0 3.164795 0.674171 0.963386 12 7 0 -1.208820 1.223097 0.648836 13 1 0 -0.212391 1.406217 0.724523 14 1 0 -1.709190 2.100370 0.553471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432230 0.000000 3 O 1.396238 1.476666 0.000000 4 S 3.576628 4.652707 3.337877 0.000000 5 C 4.233565 4.973796 3.553302 1.808794 0.000000 6 H 4.694567 5.527952 4.217200 2.373983 1.094248 7 H 3.733873 4.218563 2.835593 2.413682 1.092402 8 H 5.141162 5.777222 4.313600 2.421607 1.092346 9 H 1.087510 2.145268 2.115649 3.708437 4.230763 10 H 1.089384 2.184237 2.113641 3.517293 4.594791 11 H 1.997214 1.024272 1.984187 5.002486 5.503063 12 N 3.664023 4.394797 3.092280 1.721858 2.696699 13 H 2.930932 3.553321 2.410823 2.281859 3.267992 14 H 4.419583 5.196269 3.997061 2.277654 3.466068 6 7 8 9 10 6 H 0.000000 7 H 1.781984 0.000000 8 H 1.784204 1.792085 0.000000 9 H 4.436441 3.788034 5.253604 0.000000 10 H 5.117917 4.297340 5.432284 1.844243 0.000000 11 H 6.182607 4.801634 6.203247 2.931873 2.285120 12 N 3.656605 2.905744 2.885364 4.249719 3.446653 13 H 4.202500 3.184588 3.644127 3.699374 2.654298 14 H 4.360920 3.842291 3.482922 5.029192 3.994232 11 12 13 14 11 H 0.000000 12 N 4.419137 0.000000 13 H 3.463861 1.015939 0.000000 14 H 5.094880 1.014431 1.658769 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9846257 1.2017648 1.1337865 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.4242815074 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.4194090139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.042847 0.051061 -0.566917 2 N 2 1.830 1.100 2.940354 -0.219448 0.515945 3 O 3 1.750 1.100 1.473313 -0.315843 0.653940 4 S 4 2.018 1.100 -1.527264 0.213424 -0.709085 5 C 5 1.925 1.100 -1.892273 -1.337028 0.148003 6 H 6 1.443 1.100 -2.140825 -2.078083 -0.617789 7 H 7 1.443 1.100 -1.014486 -1.675632 0.703143 8 H 8 1.443 1.100 -2.742158 -1.214888 0.823279 9 H 9 1.443 1.100 2.009226 -0.695224 -1.357238 10 H 10 1.443 1.100 1.877004 1.081257 -0.879886 11 H 11 1.443 1.100 3.164795 0.674171 0.963386 12 N 12 1.830 1.100 -1.208820 1.223097 0.648836 13 H 13 1.443 1.100 -0.212391 1.406217 0.724523 14 H 14 1.443 1.100 -1.709190 2.100370 0.553471 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.725075339 A.U. after 7 cycles Convg = 0.9899D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061516 -0.000479764 -0.000102671 2 7 0.000091195 0.000229634 -0.000057833 3 8 0.000115443 0.000586244 0.000366874 4 16 -0.000099357 0.000161925 0.000005700 5 6 -0.000217367 -0.000070919 -0.000292791 6 1 -0.000024563 0.000019391 -0.000020836 7 1 -0.000030439 -0.000018396 -0.000036524 8 1 -0.000007330 -0.000006706 -0.000018680 9 1 -0.000022241 -0.000103673 0.000027768 10 1 -0.000004795 -0.000038322 -0.000075740 11 1 0.000023704 0.000067589 -0.000058761 12 7 0.000206546 -0.000291121 0.000221721 13 1 0.000002014 -0.000038574 0.000016076 14 1 0.000028707 -0.000017308 0.000025696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586244 RMS 0.000168114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000385 Magnitude of corrector gradient = 0.0010867502 Magnitude of analytic gradient = 0.0010895042 Magnitude of difference = 0.0000684670 Angle between gradients (degrees)= 3.6028 Pt212 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 90 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13384 NET REACTION COORDINATE UP TO THIS POINT = 12.04342 # OF POINTS ALONG THE PATH = 212 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.041584 0.042443 -0.568824 2 7 0 2.941709 -0.215640 0.515092 3 8 0 1.474906 -0.307998 0.658603 4 16 0 -1.527851 0.214478 -0.709049 5 6 0 -1.895900 -1.338017 0.143097 6 1 0 -2.146204 -2.076149 -0.624877 7 1 0 -1.018686 -1.680147 0.696935 8 1 0 -2.745220 -1.216298 0.819119 9 1 0 2.004422 -0.714117 -1.349490 10 1 0 1.876315 1.068996 -0.894489 11 1 0 3.168949 0.683533 0.950426 12 7 0 -1.206067 1.218755 0.652096 13 1 0 -0.209027 1.398592 0.728061 14 1 0 -1.704085 2.097684 0.559741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432377 0.000000 3 O 1.396607 1.476697 0.000000 4 S 3.576329 4.654083 3.340660 0.000000 5 C 4.232763 4.980017 3.562165 1.808827 0.000000 6 H 4.693522 5.536053 4.229199 2.374114 1.094201 7 H 3.732924 4.226414 2.846448 2.413637 1.092380 8 H 5.140458 5.782292 4.319749 2.421652 1.092321 9 H 1.087752 2.145612 2.116071 3.708019 4.222508 10 H 1.089579 2.184553 2.114081 3.514675 4.593463 11 H 1.997515 1.024532 1.984459 5.003379 5.512816 12 N 3.663549 4.390934 3.085228 1.721869 2.696671 13 H 2.930239 3.546581 2.398521 2.281822 3.267530 14 H 4.419017 5.190074 3.987865 2.277576 3.466183 6 7 8 9 10 6 H 0.000000 7 H 1.781938 0.000000 8 H 1.784178 1.791928 0.000000 9 H 4.428080 3.776275 5.245393 0.000000 10 H 5.113247 4.297843 5.433011 1.844703 0.000000 11 H 6.192599 4.815343 6.213211 2.932433 2.285431 12 N 3.656626 2.905298 2.885545 4.248479 3.451874 13 H 4.202014 3.183575 3.643928 3.698529 2.662697 14 H 4.361155 3.841953 3.483347 5.030349 3.999031 11 12 13 14 11 H 0.000000 12 N 4.417717 0.000000 13 H 3.459982 1.015972 0.000000 14 H 5.089098 1.014430 1.658994 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9894725 1.2006792 1.1334692 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.4020692881 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3972009047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.041584 0.042443 -0.568824 2 N 2 1.830 1.100 2.941709 -0.215640 0.515092 3 O 3 1.750 1.100 1.474906 -0.307998 0.658603 4 S 4 2.018 1.100 -1.527851 0.214478 -0.709049 5 C 5 1.925 1.100 -1.895900 -1.338017 0.143097 6 H 6 1.443 1.100 -2.146204 -2.076149 -0.624877 7 H 7 1.443 1.100 -1.018686 -1.680147 0.696935 8 H 8 1.443 1.100 -2.745220 -1.216298 0.819119 9 H 9 1.443 1.100 2.004422 -0.714117 -1.349490 10 H 10 1.443 1.100 1.876315 1.068996 -0.894489 11 H 11 1.443 1.100 3.168949 0.683533 0.950426 12 N 12 1.830 1.100 -1.206067 1.218755 0.652096 13 H 13 1.443 1.100 -0.209027 1.398592 0.728061 14 H 14 1.443 1.100 -1.704085 2.097684 0.559741 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.725119983 A.U. after 10 cycles Convg = 0.7443D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104954 -0.000524520 -0.000007289 2 7 0.000060739 0.000420512 -0.000062941 3 8 0.000213232 0.000630516 0.000164519 4 16 -0.000064478 0.000150243 0.000025633 5 6 -0.000205927 -0.000036485 -0.000277733 6 1 -0.000030146 0.000004934 -0.000044547 7 1 -0.000010280 -0.000030059 -0.000025681 8 1 -0.000024348 -0.000001412 -0.000011404 9 1 -0.000016353 0.000018034 0.000161005 10 1 0.000000561 -0.000185186 -0.000016997 11 1 -0.000027021 -0.000107070 -0.000146050 12 7 0.000169989 -0.000289592 0.000199059 13 1 0.000009839 -0.000035676 0.000013192 14 1 0.000029146 -0.000014238 0.000029234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630516 RMS 0.000178938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt213 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.041463 0.042461 -0.568640 2 7 0 2.941737 -0.215459 0.515000 3 8 0 1.474980 -0.308156 0.658469 4 16 0 -1.527787 0.214446 -0.709030 5 6 0 -1.896059 -1.338002 0.143050 6 1 0 -2.146940 -2.075896 -0.625045 7 1 0 -1.018773 -1.680651 0.696544 8 1 0 -2.745162 -1.216043 0.819345 9 1 0 2.004505 -0.713824 -1.349230 10 1 0 1.875840 1.068782 -0.894116 11 1 0 3.168691 0.683460 0.950395 12 7 0 -1.206007 1.218708 0.652077 13 1 0 -0.208924 1.398268 0.728236 14 1 0 -1.703761 2.097777 0.559655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432233 0.000000 3 O 1.396292 1.476669 0.000000 4 S 3.576148 4.654000 3.340626 0.000000 5 C 4.232760 4.980232 3.562323 1.808800 0.000000 6 H 4.693968 5.536746 4.229730 2.374040 1.094257 7 H 3.732941 4.226746 2.846752 2.413737 1.092426 8 H 5.140245 5.782267 4.319693 2.421617 1.092349 9 H 1.087500 2.145257 2.115613 3.707915 4.222665 10 H 1.089358 2.184266 2.113567 3.514090 4.592988 11 H 1.997246 1.024272 1.984233 5.003056 5.512695 12 N 3.663300 4.390832 3.085295 1.721829 2.696672 13 H 2.929905 3.546301 2.398392 2.281790 3.267420 14 H 4.418606 5.189769 3.987816 2.277600 3.466282 6 7 8 9 10 6 H 0.000000 7 H 1.782014 0.000000 8 H 1.784230 1.792027 0.000000 9 H 4.428790 3.776263 5.245406 0.000000 10 H 5.113135 4.297484 5.432314 1.844281 0.000000 11 H 6.192898 4.815425 6.212805 2.931895 2.285204 12 N 3.656611 2.905738 2.885305 4.248212 3.451228 13 H 4.202033 3.183803 3.643546 3.698117 2.662110 14 H 4.361131 3.842456 3.483297 5.029929 3.998228 11 12 13 14 11 H 0.000000 12 N 4.417405 0.000000 13 H 3.459565 1.015980 0.000000 14 H 5.088591 1.014428 1.658996 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9900861 1.2007140 1.1334840 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.4150845386 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.4102161211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.041463 0.042461 -0.568640 2 N 2 1.830 1.100 2.941737 -0.215459 0.515000 3 O 3 1.750 1.100 1.474980 -0.308156 0.658469 4 S 4 2.018 1.100 -1.527787 0.214446 -0.709030 5 C 5 1.925 1.100 -1.896059 -1.338002 0.143050 6 H 6 1.443 1.100 -2.146940 -2.075896 -0.625045 7 H 7 1.443 1.100 -1.018773 -1.680651 0.696544 8 H 8 1.443 1.100 -2.745162 -1.216043 0.819345 9 H 9 1.443 1.100 2.004505 -0.713824 -1.349230 10 H 10 1.443 1.100 1.875840 1.068782 -0.894116 11 H 11 1.443 1.100 3.168691 0.683460 0.950395 12 N 12 1.830 1.100 -1.206007 1.218708 0.652077 13 H 13 1.443 1.100 -0.208924 1.398268 0.728236 14 H 14 1.443 1.100 -1.703761 2.097777 0.559655 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.725120157 A.U. after 7 cycles Convg = 0.9693D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072107 -0.000475363 -0.000095675 2 7 0.000088075 0.000232375 -0.000069285 3 8 0.000116786 0.000560949 0.000363043 4 16 -0.000065448 0.000152756 0.000011047 5 6 -0.000213229 -0.000072076 -0.000286614 6 1 -0.000021579 0.000023095 -0.000015215 7 1 -0.000036154 -0.000015757 -0.000037434 8 1 -0.000006675 -0.000006726 -0.000019589 9 1 -0.000021819 -0.000104471 0.000025629 10 1 -0.000007849 -0.000035137 -0.000074978 11 1 0.000022994 0.000073795 -0.000057752 12 7 0.000189978 -0.000282763 0.000216830 13 1 0.000002043 -0.000034131 0.000015230 14 1 0.000024984 -0.000016547 0.000024763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560949 RMS 0.000163768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000496 Magnitude of corrector gradient = 0.0010587697 Magnitude of analytic gradient = 0.0010613388 Magnitude of difference = 0.0000831141 Angle between gradients (degrees)= 4.4913 Pt213 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 91 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13382 NET REACTION COORDINATE UP TO THIS POINT = 12.17724 # OF POINTS ALONG THE PATH = 213 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039966 0.033713 -0.570445 2 7 0 2.943109 -0.211437 0.513972 3 8 0 1.476664 -0.300452 0.663131 4 16 0 -1.528168 0.215466 -0.708969 5 6 0 -1.899711 -1.338941 0.138183 6 1 0 -2.152002 -2.073990 -0.632084 7 1 0 -1.023224 -1.685013 0.690727 8 1 0 -2.748501 -1.217405 0.814893 9 1 0 1.999577 -0.732782 -1.341197 10 1 0 1.874560 1.056173 -0.908621 11 1 0 3.172631 0.693017 0.937037 12 7 0 -1.203476 1.214435 0.655331 13 1 0 -0.205902 1.391196 0.731685 14 1 0 -1.699246 2.094929 0.565940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432384 0.000000 3 O 1.396669 1.476697 0.000000 4 S 3.575445 4.655121 3.343329 0.000000 5 C 4.231712 4.986521 3.571266 1.808837 0.000000 6 H 4.692420 5.544611 4.241490 2.374170 1.094193 7 H 3.731984 4.234911 2.857834 2.413698 1.092383 8 H 5.139443 5.787656 4.326183 2.421671 1.092315 9 H 1.087752 2.145625 2.116052 3.707273 4.214314 10 H 1.089563 2.184583 2.114038 3.510728 4.591023 11 H 1.997526 1.024549 1.984517 5.003489 5.522288 12 N 3.662861 4.387170 3.078651 1.721825 2.696649 13 H 2.929544 3.540071 2.386923 2.281713 3.267244 14 H 4.418336 5.183964 3.979159 2.277509 3.466213 6 7 8 9 10 6 H 0.000000 7 H 1.781930 0.000000 8 H 1.784178 1.791831 0.000000 9 H 4.420100 3.764676 5.237159 0.000000 10 H 5.107601 4.297577 5.432528 1.844752 0.000000 11 H 6.202433 4.829171 6.222896 2.932457 2.285460 12 N 3.656621 2.905262 2.885553 4.247037 3.456197 13 H 4.201748 3.183199 3.643698 3.697603 2.670425 14 H 4.361208 3.841945 3.483458 5.031343 4.003178 11 12 13 14 11 H 0.000000 12 N 4.416055 0.000000 13 H 3.456025 1.015986 0.000000 14 H 5.083134 1.014420 1.659152 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9947550 1.1997058 1.1331862 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3945050369 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3896406577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.039966 0.033713 -0.570445 2 N 2 1.830 1.100 2.943109 -0.211437 0.513972 3 O 3 1.750 1.100 1.476664 -0.300452 0.663131 4 S 4 2.018 1.100 -1.528168 0.215466 -0.708969 5 C 5 1.925 1.100 -1.899711 -1.338941 0.138183 6 H 6 1.443 1.100 -2.152002 -2.073990 -0.632084 7 H 7 1.443 1.100 -1.023224 -1.685013 0.690727 8 H 8 1.443 1.100 -2.748501 -1.217405 0.814893 9 H 9 1.443 1.100 1.999577 -0.732782 -1.341197 10 H 10 1.443 1.100 1.874560 1.056173 -0.908621 11 H 11 1.443 1.100 3.172631 0.693017 0.937037 12 N 12 1.830 1.100 -1.203476 1.214435 0.655331 13 H 13 1.443 1.100 -0.205902 1.391196 0.731685 14 H 14 1.443 1.100 -1.699246 2.094929 0.565940 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00666 SCF Done: E(RwB97XD) = -663.725163604 A.U. after 10 cycles Convg = 0.7574D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113055 -0.000514794 0.000007308 2 7 0.000060696 0.000434332 -0.000075385 3 8 0.000231686 0.000602086 0.000153492 4 16 -0.000029470 0.000135309 0.000032276 5 6 -0.000203711 -0.000027487 -0.000272177 6 1 -0.000029936 0.000001950 -0.000047908 7 1 -0.000013852 -0.000035280 -0.000020744 8 1 -0.000028273 0.000000692 -0.000009898 9 1 -0.000014737 0.000023851 0.000162524 10 1 -0.000002057 -0.000186235 -0.000012433 11 1 -0.000032254 -0.000117834 -0.000146545 12 7 0.000139913 -0.000281022 0.000191614 13 1 0.000015595 -0.000027319 0.000009081 14 1 0.000019455 -0.000008251 0.000028794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602086 RMS 0.000175538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt214 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039863 0.033757 -0.570238 2 7 0 2.943176 -0.211247 0.513869 3 8 0 1.476791 -0.300641 0.663006 4 16 0 -1.528093 0.215420 -0.708941 5 6 0 -1.899953 -1.338938 0.138100 6 1 0 -2.152947 -2.073672 -0.632344 7 1 0 -1.023439 -1.685717 0.690275 8 1 0 -2.748508 -1.217099 0.815107 9 1 0 1.999695 -0.732436 -1.340933 10 1 0 1.874067 1.055983 -0.908196 11 1 0 3.172386 0.692909 0.937051 12 7 0 -1.203443 1.214407 0.655299 13 1 0 -0.205846 1.391058 0.731728 14 1 0 -1.699105 2.094967 0.565920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432233 0.000000 3 O 1.396339 1.476658 0.000000 4 S 3.575268 4.655057 3.343334 0.000000 5 C 4.231806 4.986861 3.571552 1.808808 0.000000 6 H 4.693055 5.545530 4.242236 2.374079 1.094269 7 H 3.732197 4.235471 2.858378 2.413877 1.092442 8 H 5.139291 5.787724 4.326220 2.421621 1.092350 9 H 1.087491 2.145247 2.115572 3.707173 4.214574 10 H 1.089334 2.184293 2.113512 3.510119 4.590599 11 H 1.997251 1.024264 1.984259 5.003177 5.522259 12 N 3.662637 4.387134 3.078813 1.721778 2.696699 13 H 2.929264 3.539941 2.387014 2.281663 3.267302 14 H 4.418068 5.183831 3.979281 2.277545 3.466276 6 7 8 9 10 6 H 0.000000 7 H 1.782027 0.000000 8 H 1.784244 1.791940 0.000000 9 H 4.421023 3.764822 5.237254 0.000000 10 H 5.107609 4.297390 5.431839 1.844312 0.000000 11 H 6.202914 4.829462 6.222538 2.931898 2.285255 12 N 3.656644 2.905915 2.885305 4.246791 3.455529 13 H 4.201934 3.183821 3.643427 3.697237 2.669768 14 H 4.361119 3.842598 3.483263 5.031045 4.002507 11 12 13 14 11 H 0.000000 12 N 4.415793 0.000000 13 H 3.455723 1.015995 0.000000 14 H 5.082807 1.014423 1.659157 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9953537 1.1997087 1.1331649 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.4058588646 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.4009946303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.039863 0.033757 -0.570238 2 N 2 1.830 1.100 2.943176 -0.211247 0.513869 3 O 3 1.750 1.100 1.476791 -0.300641 0.663006 4 S 4 2.018 1.100 -1.528093 0.215420 -0.708941 5 C 5 1.925 1.100 -1.899953 -1.338938 0.138100 6 H 6 1.443 1.100 -2.152947 -2.073672 -0.632344 7 H 7 1.443 1.100 -1.023439 -1.685717 0.690275 8 H 8 1.443 1.100 -2.748508 -1.217099 0.815107 9 H 9 1.443 1.100 1.999695 -0.732436 -1.340933 10 H 10 1.443 1.100 1.874067 1.055983 -0.908196 11 H 11 1.443 1.100 3.172386 0.692909 0.937051 12 N 12 1.830 1.100 -1.203443 1.214407 0.655299 13 H 13 1.443 1.100 -0.205846 1.391058 0.731728 14 H 14 1.443 1.100 -1.699105 2.094967 0.565920 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00666 SCF Done: E(RwB97XD) = -663.725163797 A.U. after 7 cycles Convg = 0.9991D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078187 -0.000465472 -0.000086720 2 7 0.000090589 0.000228955 -0.000082071 3 8 0.000126572 0.000531847 0.000361542 4 16 -0.000030465 0.000137877 0.000015810 5 6 -0.000215130 -0.000074551 -0.000282428 6 1 -0.000018396 0.000027754 -0.000008803 7 1 -0.000044878 -0.000013597 -0.000038488 8 1 -0.000007169 -0.000006333 -0.000020532 9 1 -0.000020999 -0.000104371 0.000023460 10 1 -0.000010605 -0.000031029 -0.000073277 11 1 0.000023236 0.000081723 -0.000055490 12 7 0.000162801 -0.000272067 0.000209011 13 1 0.000005267 -0.000026362 0.000014544 14 1 0.000017363 -0.000014375 0.000023443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531847 RMS 0.000158809 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000654 Magnitude of corrector gradient = 0.0010260462 Magnitude of analytic gradient = 0.0010292014 Magnitude of difference = 0.0001018200 Angle between gradients (degrees)= 5.6766 Pt214 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039818 0.033764 -0.570246 2 7 0 2.943207 -0.211200 0.513824 3 8 0 1.476840 -0.300734 0.663038 4 16 0 -1.528024 0.215405 -0.708937 5 6 0 -1.900031 -1.338933 0.138074 6 1 0 -2.152951 -2.073685 -0.632302 7 1 0 -1.023621 -1.685683 0.690350 8 1 0 -2.748608 -1.217049 0.815026 9 1 0 1.999664 -0.732459 -1.340960 10 1 0 1.873937 1.056022 -0.908193 11 1 0 3.172373 0.693083 0.936918 12 7 0 -1.203515 1.214419 0.655314 13 1 0 -0.205983 1.391354 0.731646 14 1 0 -1.699387 2.094848 0.565906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432245 0.000000 3 O 1.396360 1.476656 0.000000 4 S 3.575154 4.655002 3.343340 0.000000 5 C 4.231835 4.986976 3.571653 1.808808 0.000000 6 H 4.693027 5.545564 4.242245 2.374098 1.094216 7 H 3.732326 4.235680 2.858520 2.413828 1.092401 8 H 5.139312 5.787850 4.326332 2.421613 1.092338 9 H 1.087525 2.145276 2.115595 3.707085 4.214615 10 H 1.089374 2.184335 2.113585 3.509940 4.590569 11 H 1.997229 1.024331 1.984317 5.003074 5.522366 12 N 3.662670 4.387221 3.078969 1.721777 2.696717 13 H 2.929436 3.540201 2.387418 2.281650 3.267506 14 H 4.418208 5.184038 3.979531 2.277476 3.466144 6 7 8 9 10 6 H 0.000000 7 H 1.781949 0.000000 8 H 1.784207 1.791855 0.000000 9 H 4.421006 3.764985 5.237289 0.000000 10 H 5.107544 4.297456 5.431782 1.844385 0.000000 11 H 6.202946 4.829668 6.222659 2.931918 2.285191 12 N 3.656640 2.905888 2.885282 4.246858 3.455482 13 H 4.202087 3.184085 3.643578 3.697453 2.669754 14 H 4.360974 3.842468 3.483042 5.031181 4.002596 11 12 13 14 11 H 0.000000 12 N 4.415823 0.000000 13 H 3.455866 1.015974 0.000000 14 H 5.082976 1.014415 1.659105 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9952679 1.1997003 1.1331554 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.4044218746 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3995577079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.039818 0.033764 -0.570246 2 N 2 1.830 1.100 2.943207 -0.211200 0.513824 3 O 3 1.750 1.100 1.476840 -0.300734 0.663038 4 S 4 2.018 1.100 -1.528024 0.215405 -0.708937 5 C 5 1.925 1.100 -1.900031 -1.338933 0.138074 6 H 6 1.443 1.100 -2.152951 -2.073685 -0.632302 7 H 7 1.443 1.100 -1.023621 -1.685683 0.690350 8 H 8 1.443 1.100 -2.748608 -1.217049 0.815026 9 H 9 1.443 1.100 1.999664 -0.732459 -1.340960 10 H 10 1.443 1.100 1.873937 1.056022 -0.908193 11 H 11 1.443 1.100 3.172373 0.693083 0.936918 12 N 12 1.830 1.100 -1.203515 1.214419 0.655314 13 H 13 1.443 1.100 -0.205983 1.391354 0.731646 14 H 14 1.443 1.100 -1.699387 2.094848 0.565906 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00666 SCF Done: E(RwB97XD) = -663.725163804 A.U. after 7 cycles Convg = 0.4498D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085924 -0.000477441 -0.000095510 2 7 0.000099715 0.000284770 -0.000072913 3 8 0.000133654 0.000545681 0.000348300 4 16 -0.000033966 0.000133379 0.000009097 5 6 -0.000215621 -0.000046902 -0.000264014 6 1 -0.000027555 0.000008788 -0.000035726 7 1 -0.000020826 -0.000023813 -0.000026442 8 1 -0.000017614 -0.000004369 -0.000019507 9 1 -0.000020893 -0.000084685 0.000037326 10 1 -0.000008531 -0.000057217 -0.000063760 11 1 0.000012254 0.000031297 -0.000065860 12 7 0.000145854 -0.000275120 0.000202595 13 1 0.000025730 -0.000029200 0.000017760 14 1 0.000013724 -0.000005168 0.000028654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545681 RMS 0.000160539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000043 Magnitude of corrector gradient = 0.0010338716 Magnitude of analytic gradient = 0.0010404103 Magnitude of difference = 0.0000303778 Angle between gradients (degrees)= 1.6389 Pt214 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039860 0.033708 -0.570256 2 7 0 2.943176 -0.211221 0.513880 3 8 0 1.476786 -0.300536 0.663113 4 16 0 -1.528053 0.215390 -0.708943 5 6 0 -1.899899 -1.338885 0.138238 6 1 0 -2.152494 -2.073803 -0.632065 7 1 0 -1.023524 -1.685342 0.690720 8 1 0 -2.748629 -1.217106 0.815008 9 1 0 1.999642 -0.732645 -1.340882 10 1 0 1.874126 1.055969 -0.908354 11 1 0 3.172434 0.693089 0.936879 12 7 0 -1.203562 1.214514 0.655235 13 1 0 -0.206030 1.391541 0.731498 14 1 0 -1.699525 2.094899 0.565824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432243 0.000000 3 O 1.396414 1.476667 0.000000 4 S 3.575226 4.655016 3.343318 0.000000 5 C 4.231746 4.986793 3.571507 1.808799 0.000000 6 H 4.692680 5.545110 4.241890 2.374076 1.094201 7 H 3.732227 4.235447 2.858322 2.413791 1.092383 8 H 5.139369 5.787843 4.326350 2.421627 1.092333 9 H 1.087556 2.145292 2.115678 3.707121 4.214468 10 H 1.089402 2.184351 2.113645 3.510151 4.590636 11 H 1.997239 1.024336 1.984303 5.003149 5.522255 12 N 3.662774 4.387270 3.078913 1.721780 2.696667 13 H 2.929555 3.540297 2.387398 2.281654 3.267472 14 H 4.418391 5.184164 3.979513 2.277496 3.466100 6 7 8 9 10 6 H 0.000000 7 H 1.781919 0.000000 8 H 1.784188 1.791837 0.000000 9 H 4.420561 3.764913 5.237236 0.000000 10 H 5.107394 4.297465 5.432008 1.844445 0.000000 11 H 6.202591 4.829451 6.222756 2.931954 2.285207 12 N 3.656588 2.905656 2.885400 4.246932 3.455736 13 H 4.201979 3.183892 3.643737 3.697555 2.669976 14 H 4.360986 3.842239 3.483115 5.031339 4.002943 11 12 13 14 11 H 0.000000 12 N 4.415942 0.000000 13 H 3.456014 1.015984 0.000000 14 H 5.083181 1.014422 1.659123 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9951890 1.1997092 1.1331694 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.4038864829 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3990223448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.039860 0.033708 -0.570256 2 N 2 1.830 1.100 2.943176 -0.211221 0.513880 3 O 3 1.750 1.100 1.476786 -0.300536 0.663113 4 S 4 2.018 1.100 -1.528053 0.215390 -0.708943 5 C 5 1.925 1.100 -1.899899 -1.338885 0.138238 6 H 6 1.443 1.100 -2.152494 -2.073803 -0.632065 7 H 7 1.443 1.100 -1.023524 -1.685342 0.690720 8 H 8 1.443 1.100 -2.748629 -1.217106 0.815008 9 H 9 1.443 1.100 1.999642 -0.732645 -1.340882 10 H 10 1.443 1.100 1.874126 1.055969 -0.908354 11 H 11 1.443 1.100 3.172434 0.693089 0.936879 12 N 12 1.830 1.100 -1.203562 1.214514 0.655235 13 H 13 1.443 1.100 -0.206030 1.391541 0.731498 14 H 14 1.443 1.100 -1.699525 2.094899 0.565824 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00666 SCF Done: E(RwB97XD) = -663.725163785 A.U. after 7 cycles Convg = 0.5178D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097500 -0.000478106 -0.000083893 2 7 0.000093380 0.000290297 -0.000066551 3 8 0.000149975 0.000549168 0.000312765 4 16 -0.000033306 0.000136151 0.000012957 5 6 -0.000220957 -0.000043190 -0.000267239 6 1 -0.000030643 0.000001351 -0.000042432 7 1 -0.000010683 -0.000027316 -0.000021272 8 1 -0.000020023 -0.000002504 -0.000017039 9 1 -0.000023401 -0.000069387 0.000054524 10 1 -0.000007528 -0.000076991 -0.000058255 11 1 0.000014906 0.000027263 -0.000070690 12 7 0.000151563 -0.000266568 0.000201988 13 1 0.000016660 -0.000029853 0.000017091 14 1 0.000017555 -0.000010315 0.000028045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549168 RMS 0.000159783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000046 Magnitude of corrector gradient = 0.0010313788 Magnitude of analytic gradient = 0.0010355126 Magnitude of difference = 0.0000599421 Angle between gradients (degrees)= 3.3158 Pt214 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039839 0.033754 -0.570224 2 7 0 2.943186 -0.211215 0.513855 3 8 0 1.476810 -0.300632 0.663047 4 16 0 -1.528058 0.215403 -0.708940 5 6 0 -1.899960 -1.338920 0.138144 6 1 0 -2.152885 -2.073707 -0.632230 7 1 0 -1.023498 -1.685638 0.690401 8 1 0 -2.748530 -1.217042 0.815121 9 1 0 1.999667 -0.732473 -1.340896 10 1 0 1.874021 1.055989 -0.908198 11 1 0 3.172389 0.693024 0.936927 12 7 0 -1.203500 1.214457 0.655285 13 1 0 -0.205938 1.391348 0.731626 14 1 0 -1.699341 2.094920 0.565863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432226 0.000000 3 O 1.396342 1.476656 0.000000 4 S 3.575210 4.655024 3.343332 0.000000 5 C 4.231789 4.986877 3.571574 1.808807 0.000000 6 H 4.692992 5.545478 4.242196 2.374094 1.094240 7 H 3.732226 4.235524 2.858413 2.413854 1.092423 8 H 5.139276 5.787753 4.326249 2.421614 1.092348 9 H 1.087498 2.145236 2.115574 3.707112 4.214550 10 H 1.089352 2.184298 2.113530 3.510047 4.590573 11 H 1.997200 1.024291 1.984276 5.003119 5.522280 12 N 3.662674 4.387202 3.078898 1.721789 2.696707 13 H 2.929401 3.540143 2.387287 2.281683 3.267460 14 H 4.418208 5.184016 3.979453 2.277508 3.466187 6 7 8 9 10 6 H 0.000000 7 H 1.781984 0.000000 8 H 1.784235 1.791892 0.000000 9 H 4.420951 3.764865 5.237231 0.000000 10 H 5.107557 4.297401 5.431803 1.844346 0.000000 11 H 6.202871 4.829521 6.222578 2.931859 2.285167 12 N 3.656645 2.905888 2.885283 4.246828 3.455535 13 H 4.202061 3.184014 3.643548 3.697385 2.669778 14 H 4.361030 3.842511 3.483105 5.031157 4.002642 11 12 13 14 11 H 0.000000 12 N 4.415837 0.000000 13 H 3.455850 1.015996 0.000000 14 H 5.082986 1.014430 1.659139 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9952824 1.1997091 1.1331631 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.4052427234 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.4003785369 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.039839 0.033754 -0.570224 2 N 2 1.830 1.100 2.943186 -0.211215 0.513855 3 O 3 1.750 1.100 1.476810 -0.300632 0.663047 4 S 4 2.018 1.100 -1.528058 0.215403 -0.708940 5 C 5 1.925 1.100 -1.899960 -1.338920 0.138144 6 H 6 1.443 1.100 -2.152885 -2.073707 -0.632230 7 H 7 1.443 1.100 -1.023498 -1.685638 0.690401 8 H 8 1.443 1.100 -2.748530 -1.217042 0.815121 9 H 9 1.443 1.100 1.999667 -0.732473 -1.340896 10 H 10 1.443 1.100 1.874021 1.055989 -0.908198 11 H 11 1.443 1.100 3.172389 0.693024 0.936927 12 N 12 1.830 1.100 -1.203500 1.214457 0.655285 13 H 13 1.443 1.100 -0.205938 1.391348 0.731626 14 H 14 1.443 1.100 -1.699341 2.094920 0.565863 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00666 SCF Done: E(RwB97XD) = -663.725163779 A.U. after 7 cycles Convg = 0.5571D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085484 -0.000467814 -0.000097348 2 7 0.000099153 0.000256227 -0.000073554 3 8 0.000127776 0.000536096 0.000359563 4 16 -0.000030032 0.000137271 0.000015953 5 6 -0.000215007 -0.000059611 -0.000268205 6 1 -0.000024409 0.000017586 -0.000023483 7 1 -0.000032450 -0.000018177 -0.000033492 8 1 -0.000011501 -0.000006455 -0.000022631 9 1 -0.000023089 -0.000098373 0.000024941 10 1 -0.000009152 -0.000043314 -0.000071130 11 1 0.000021119 0.000059200 -0.000054961 12 7 0.000155760 -0.000264089 0.000201986 13 1 0.000006627 -0.000031352 0.000014288 14 1 0.000020688 -0.000017194 0.000028073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536096 RMS 0.000158735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000068 Magnitude of corrector gradient = 0.0010292038 Magnitude of analytic gradient = 0.0010287224 Magnitude of difference = 0.0000469108 Angle between gradients (degrees)= 2.6122 Pt214 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 92 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13370 NET REACTION COORDINATE UP TO THIS POINT = 12.31093 # OF POINTS ALONG THE PATH = 214 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038207 0.024964 -0.571841 2 7 0 2.944679 -0.206955 0.512684 3 8 0 1.478688 -0.293052 0.667723 4 16 0 -1.528271 0.216339 -0.708848 5 6 0 -1.903847 -1.339819 0.133310 6 1 0 -2.158271 -2.071662 -0.639337 7 1 0 -1.028398 -1.690285 0.684761 8 1 0 -2.752221 -1.218182 0.810534 9 1 0 1.994751 -0.751316 -1.332529 10 1 0 1.872214 1.043100 -0.922435 11 1 0 3.176179 0.702626 0.923376 12 7 0 -1.201193 1.210308 0.658438 13 1 0 -0.203215 1.384825 0.734919 14 1 0 -1.695406 2.091997 0.572089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432366 0.000000 3 O 1.396680 1.476679 0.000000 4 S 3.574236 4.656028 3.346076 0.000000 5 C 4.230799 4.993547 3.580902 1.808844 0.000000 6 H 4.691570 5.553772 4.254330 2.374169 1.094216 7 H 3.731648 4.244434 2.870196 2.413967 1.092399 8 H 5.138538 5.793614 4.333226 2.421658 1.092322 9 H 1.087724 2.145577 2.115971 3.706347 4.206434 10 H 1.089528 2.184579 2.113946 3.506059 4.588195 11 H 1.997469 1.024499 1.984493 5.003247 5.531949 12 N 3.662286 4.383849 3.072774 1.721751 2.696782 13 H 2.929303 3.534457 2.376675 2.281578 3.267686 14 H 4.418266 5.178716 3.971458 2.277461 3.466027 6 7 8 9 10 6 H 0.000000 7 H 1.781937 0.000000 8 H 1.784189 1.791722 0.000000 9 H 4.412643 3.753738 5.229189 0.000000 10 H 5.101636 4.297443 5.431572 1.844754 0.000000 11 H 6.212496 4.843700 6.232830 2.932376 2.285447 12 N 3.656712 2.905855 2.885548 4.245700 3.460195 13 H 4.202157 3.184296 3.644008 3.697092 2.677873 14 H 4.360946 3.842298 3.482959 5.032818 4.007705 11 12 13 14 11 H 0.000000 12 N 4.414671 0.000000 13 H 3.452712 1.016005 0.000000 14 H 5.078002 1.014435 1.659290 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9998687 1.1986827 1.1327849 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3823726867 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3775128455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.038207 0.024964 -0.571841 2 N 2 1.830 1.100 2.944679 -0.206955 0.512684 3 O 3 1.750 1.100 1.478688 -0.293052 0.667723 4 S 4 2.018 1.100 -1.528271 0.216339 -0.708848 5 C 5 1.925 1.100 -1.903847 -1.339819 0.133310 6 H 6 1.443 1.100 -2.158271 -2.071662 -0.639337 7 H 7 1.443 1.100 -1.028398 -1.690285 0.684761 8 H 8 1.443 1.100 -2.752221 -1.218182 0.810534 9 H 9 1.443 1.100 1.994751 -0.751316 -1.332529 10 H 10 1.443 1.100 1.872214 1.043100 -0.922435 11 H 11 1.443 1.100 3.176179 0.702626 0.923376 12 N 12 1.830 1.100 -1.201193 1.210308 0.658438 13 H 13 1.443 1.100 -0.203215 1.384825 0.734919 14 H 14 1.443 1.100 -1.695406 2.091997 0.572089 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00666 SCF Done: E(RwB97XD) = -663.725206097 A.U. after 10 cycles Convg = 0.7579D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111910 -0.000488235 0.000007124 2 7 0.000065808 0.000402737 -0.000093145 3 8 0.000233105 0.000563061 0.000169978 4 16 -0.000000364 0.000118362 0.000030599 5 6 -0.000211985 -0.000034541 -0.000268146 6 1 -0.000025402 0.000010095 -0.000036703 7 1 -0.000030324 -0.000030975 -0.000022777 8 1 -0.000027188 0.000000192 -0.000013425 9 1 -0.000014946 0.000016352 0.000146281 10 1 -0.000003325 -0.000172779 -0.000014518 11 1 -0.000023320 -0.000085585 -0.000129244 12 7 0.000114125 -0.000249163 0.000184021 13 1 0.000017013 -0.000028537 0.000011131 14 1 0.000018712 -0.000020984 0.000028825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563061 RMS 0.000165700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt215 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038140 0.025024 -0.571665 2 7 0 2.944754 -0.206863 0.512561 3 8 0 1.478815 -0.293232 0.667603 4 16 0 -1.528194 0.216310 -0.708824 5 6 0 -1.904090 -1.339823 0.133189 6 1 0 -2.158857 -2.071427 -0.639627 7 1 0 -1.028747 -1.690795 0.684531 8 1 0 -2.752418 -1.218015 0.810473 9 1 0 1.994826 -0.750945 -1.332341 10 1 0 1.871859 1.042971 -0.922011 11 1 0 3.176047 0.702460 0.923372 12 7 0 -1.201209 1.210268 0.658441 13 1 0 -0.203208 1.384661 0.735062 14 1 0 -1.695356 2.091985 0.572144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432224 0.000000 3 O 1.396394 1.476643 0.000000 4 S 3.574093 4.655977 3.346085 0.000000 5 C 4.230934 4.993877 3.581200 1.808821 0.000000 6 H 4.691962 5.554365 4.254819 2.374081 1.094256 7 H 3.732004 4.245036 2.870772 2.414111 1.092422 8 H 5.138569 5.793871 4.333471 2.421627 1.092341 9 H 1.087489 2.145240 2.115548 3.706214 4.206674 10 H 1.089315 2.184305 2.113479 3.505592 4.587913 11 H 1.997219 1.024271 1.984292 5.003028 5.532007 12 N 3.662150 4.383896 3.072966 1.721710 2.696830 13 H 2.929128 3.534420 2.376779 2.281544 3.267731 14 H 4.418101 5.178694 3.971616 2.277494 3.466057 6 7 8 9 10 6 H 0.000000 7 H 1.781972 0.000000 8 H 1.784213 1.791766 0.000000 9 H 4.413231 3.754075 5.229353 0.000000 10 H 5.101557 4.297437 5.431160 1.844349 0.000000 11 H 6.212778 4.844069 6.232789 2.931878 2.285233 12 N 3.656718 2.906302 2.885467 4.245492 3.459706 13 H 4.202247 3.184729 3.643910 3.696799 2.677415 14 H 4.360873 3.842710 3.482855 5.032569 4.007238 11 12 13 14 11 H 0.000000 12 N 4.414569 0.000000 13 H 3.452568 1.016016 0.000000 14 H 5.077864 1.014423 1.659323 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0003810 1.1986668 1.1327505 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3916041086 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3867445502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.038140 0.025024 -0.571665 2 N 2 1.830 1.100 2.944754 -0.206863 0.512561 3 O 3 1.750 1.100 1.478815 -0.293232 0.667603 4 S 4 2.018 1.100 -1.528194 0.216310 -0.708824 5 C 5 1.925 1.100 -1.904090 -1.339823 0.133189 6 H 6 1.443 1.100 -2.158857 -2.071427 -0.639627 7 H 7 1.443 1.100 -1.028747 -1.690795 0.684531 8 H 8 1.443 1.100 -2.752418 -1.218015 0.810473 9 H 9 1.443 1.100 1.994826 -0.750945 -1.332341 10 H 10 1.443 1.100 1.871859 1.042971 -0.922011 11 H 11 1.443 1.100 3.176047 0.702460 0.923372 12 N 12 1.830 1.100 -1.201209 1.210268 0.658441 13 H 13 1.443 1.100 -0.203208 1.384661 0.735062 14 H 14 1.443 1.100 -1.695356 2.091985 0.572144 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00666 SCF Done: E(RwB97XD) = -663.725206239 A.U. after 8 cycles Convg = 0.4918D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084697 -0.000451406 -0.000075853 2 7 0.000100269 0.000237348 -0.000088092 3 8 0.000142350 0.000506291 0.000352963 4 16 0.000000884 0.000120935 0.000019184 5 6 -0.000230004 -0.000061698 -0.000275852 6 1 -0.000019689 0.000021894 -0.000015833 7 1 -0.000039051 -0.000016499 -0.000030711 8 1 -0.000015417 -0.000003231 -0.000019041 9 1 -0.000021201 -0.000101316 0.000023296 10 1 -0.000012817 -0.000029729 -0.000071670 11 1 0.000021152 0.000074796 -0.000055199 12 7 0.000140125 -0.000258430 0.000199751 13 1 0.000003085 -0.000024439 0.000014117 14 1 0.000015011 -0.000014516 0.000022939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506291 RMS 0.000154219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000521 Magnitude of corrector gradient = 0.0009971400 Magnitude of analytic gradient = 0.0009994531 Magnitude of difference = 0.0000878919 Angle between gradients (degrees)= 5.0443 Pt215 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038116 0.025046 -0.571667 2 7 0 2.944795 -0.206826 0.512531 3 8 0 1.478871 -0.293282 0.667649 4 16 0 -1.528128 0.216283 -0.708822 5 6 0 -1.904195 -1.339797 0.133203 6 1 0 -2.158787 -2.071466 -0.639547 7 1 0 -1.028983 -1.690686 0.684742 8 1 0 -2.752620 -1.217944 0.810346 9 1 0 1.994793 -0.750967 -1.332357 10 1 0 1.871786 1.043030 -0.922025 11 1 0 3.176067 0.702604 0.923271 12 7 0 -1.201296 1.210299 0.658433 13 1 0 -0.203353 1.384937 0.734986 14 1 0 -1.695616 2.091902 0.572076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432242 0.000000 3 O 1.396422 1.476641 0.000000 4 S 3.574001 4.655938 3.346098 0.000000 5 C 4.231012 4.994018 3.581336 1.808817 0.000000 6 H 4.691904 5.554341 4.254792 2.374095 1.094211 7 H 3.732211 4.245280 2.870951 2.414063 1.092390 8 H 5.138690 5.794099 4.333691 2.421623 1.092335 9 H 1.087530 2.145275 2.115579 3.706122 4.206744 10 H 1.089361 2.184362 2.113570 3.505478 4.587963 11 H 1.997212 1.024332 1.984340 5.002967 5.532149 12 N 3.662207 4.384015 3.073131 1.721706 2.696836 13 H 2.929306 3.534689 2.377148 2.281526 3.267902 14 H 4.418235 5.178910 3.971852 2.277432 3.465931 6 7 8 9 10 6 H 0.000000 7 H 1.781907 0.000000 8 H 1.784188 1.791699 0.000000 9 H 4.413154 3.754328 5.229453 0.000000 10 H 5.101509 4.297600 5.431228 1.844431 0.000000 11 H 6.212771 4.844293 6.233023 2.931916 2.285204 12 N 3.656709 2.906217 2.885489 4.245561 3.459719 13 H 4.202354 3.184909 3.644095 3.697004 2.677459 14 H 4.360756 3.842534 3.482687 5.032682 4.007347 11 12 13 14 11 H 0.000000 12 N 4.414657 0.000000 13 H 3.452754 1.015996 0.000000 14 H 5.078069 1.014414 1.659274 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0003118 1.1986436 1.1327306 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3894282176 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3845687783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.038116 0.025046 -0.571667 2 N 2 1.830 1.100 2.944795 -0.206826 0.512531 3 O 3 1.750 1.100 1.478871 -0.293282 0.667649 4 S 4 2.018 1.100 -1.528128 0.216283 -0.708822 5 C 5 1.925 1.100 -1.904195 -1.339797 0.133203 6 H 6 1.443 1.100 -2.158787 -2.071466 -0.639547 7 H 7 1.443 1.100 -1.028983 -1.690686 0.684742 8 H 8 1.443 1.100 -2.752620 -1.217944 0.810346 9 H 9 1.443 1.100 1.994793 -0.750967 -1.332357 10 H 10 1.443 1.100 1.871786 1.043030 -0.922025 11 H 11 1.443 1.100 3.176067 0.702604 0.923271 12 N 12 1.830 1.100 -1.201296 1.210299 0.658433 13 H 13 1.443 1.100 -0.203353 1.384937 0.734986 14 H 14 1.443 1.100 -1.695616 2.091902 0.572076 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00666 SCF Done: E(RwB97XD) = -663.725206245 A.U. after 7 cycles Convg = 0.4775D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092099 -0.000463581 -0.000082534 2 7 0.000106115 0.000289136 -0.000082289 3 8 0.000150197 0.000520286 0.000334704 4 16 -0.000002117 0.000117133 0.000011973 5 6 -0.000230280 -0.000039523 -0.000257838 6 1 -0.000027926 0.000006220 -0.000038198 7 1 -0.000020537 -0.000024961 -0.000021470 8 1 -0.000022320 -0.000002293 -0.000019556 9 1 -0.000020536 -0.000077949 0.000040606 10 1 -0.000010289 -0.000060004 -0.000058855 11 1 0.000011435 0.000028768 -0.000065851 12 7 0.000125484 -0.000261363 0.000194705 13 1 0.000021801 -0.000026544 0.000017143 14 1 0.000011072 -0.000005325 0.000027462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520286 RMS 0.000155967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000059 Magnitude of corrector gradient = 0.0010039849 Magnitude of analytic gradient = 0.0010107824 Magnitude of difference = 0.0000325990 Angle between gradients (degrees)= 1.8134 Pt215 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038147 0.024981 -0.571677 2 7 0 2.944759 -0.206837 0.512588 3 8 0 1.478817 -0.293095 0.667719 4 16 0 -1.528158 0.216273 -0.708825 5 6 0 -1.904039 -1.339758 0.133355 6 1 0 -2.158423 -2.071558 -0.639333 7 1 0 -1.028817 -1.690425 0.685008 8 1 0 -2.752550 -1.217981 0.810406 9 1 0 1.994771 -0.751156 -1.332273 10 1 0 1.871944 1.042959 -0.922184 11 1 0 3.176110 0.702622 0.923228 12 7 0 -1.201336 1.210393 0.658359 13 1 0 -0.203400 1.385148 0.734821 14 1 0 -1.695773 2.091940 0.572022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432242 0.000000 3 O 1.396468 1.476649 0.000000 4 S 3.574064 4.655949 3.346077 0.000000 5 C 4.230887 4.993813 3.581168 1.808808 0.000000 6 H 4.691615 5.553969 4.254507 2.374075 1.094207 7 H 3.732042 4.245005 2.870724 2.414044 1.092383 8 H 5.138665 5.794000 4.333618 2.421628 1.092337 9 H 1.087555 2.145291 2.115655 3.706162 4.206571 10 H 1.089384 2.184374 2.113617 3.505656 4.587979 11 H 1.997223 1.024336 1.984324 5.003026 5.532010 12 N 3.662299 4.384050 3.073074 1.721709 2.696793 13 H 2.929423 3.534785 2.377153 2.281527 3.267881 14 H 4.418430 5.179039 3.971847 2.277453 3.465885 6 7 8 9 10 6 H 0.000000 7 H 1.781896 0.000000 8 H 1.784188 1.791699 0.000000 9 H 4.412782 3.754162 5.229346 0.000000 10 H 5.101380 4.297542 5.431359 1.844480 0.000000 11 H 6.212481 4.844051 6.233014 2.931948 2.285218 12 N 3.656668 2.906065 2.885547 4.245632 3.459942 13 H 4.202288 3.184798 3.644195 3.697111 2.677650 14 H 4.360750 3.842379 3.482697 5.032857 4.007695 11 12 13 14 11 H 0.000000 12 N 4.414750 0.000000 13 H 3.452887 1.016003 0.000000 14 H 5.078267 1.014420 1.659288 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0002209 1.1986604 1.1327493 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3892456698 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3843862119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.038147 0.024981 -0.571677 2 N 2 1.830 1.100 2.944759 -0.206837 0.512588 3 O 3 1.750 1.100 1.478817 -0.293095 0.667719 4 S 4 2.018 1.100 -1.528158 0.216273 -0.708825 5 C 5 1.925 1.100 -1.904039 -1.339758 0.133355 6 H 6 1.443 1.100 -2.158423 -2.071558 -0.639333 7 H 7 1.443 1.100 -1.028817 -1.690425 0.685008 8 H 8 1.443 1.100 -2.752550 -1.217981 0.810406 9 H 9 1.443 1.100 1.994771 -0.751156 -1.332273 10 H 10 1.443 1.100 1.871944 1.042959 -0.922184 11 H 11 1.443 1.100 3.176110 0.702622 0.923228 12 N 12 1.830 1.100 -1.201336 1.210393 0.658359 13 H 13 1.443 1.100 -0.203400 1.385148 0.734821 14 H 14 1.443 1.100 -1.695773 2.091940 0.572022 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00666 SCF Done: E(RwB97XD) = -663.725206225 A.U. after 7 cycles Convg = 0.4677D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101167 -0.000462450 -0.000069765 2 7 0.000100543 0.000293596 -0.000077458 3 8 0.000163483 0.000521768 0.000303418 4 16 -0.000001332 0.000120446 0.000015541 5 6 -0.000235169 -0.000041149 -0.000260024 6 1 -0.000029489 0.000003213 -0.000039211 7 1 -0.000016663 -0.000025829 -0.000019864 8 1 -0.000021050 -0.000002237 -0.000020046 9 1 -0.000022939 -0.000065954 0.000054830 10 1 -0.000009392 -0.000076125 -0.000054613 11 1 0.000014124 0.000025705 -0.000070316 12 7 0.000128852 -0.000254733 0.000193930 13 1 0.000015923 -0.000026663 0.000017079 14 1 0.000014278 -0.000009587 0.000026497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521768 RMS 0.000155086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000027 Magnitude of corrector gradient = 0.0010004994 Magnitude of analytic gradient = 0.0010050749 Magnitude of difference = 0.0000586555 Angle between gradients (degrees)= 3.3416 Pt215 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038125 0.025025 -0.571645 2 7 0 2.944770 -0.206835 0.512559 3 8 0 1.478842 -0.293191 0.667653 4 16 0 -1.528162 0.216286 -0.708824 5 6 0 -1.904104 -1.339793 0.133261 6 1 0 -2.158746 -2.071480 -0.639494 7 1 0 -1.028821 -1.690676 0.684741 8 1 0 -2.752494 -1.217943 0.810466 9 1 0 1.994789 -0.750989 -1.332286 10 1 0 1.871842 1.042978 -0.922031 11 1 0 3.176072 0.702554 0.923269 12 7 0 -1.201278 1.210336 0.658410 13 1 0 -0.203311 1.384951 0.734957 14 1 0 -1.695591 2.091963 0.572062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432223 0.000000 3 O 1.396395 1.476637 0.000000 4 S 3.574046 4.655956 3.346091 0.000000 5 C 4.230933 4.993901 3.581239 1.808818 0.000000 6 H 4.691873 5.554278 4.254761 2.374093 1.094238 7 H 3.732063 4.245098 2.870824 2.414098 1.092414 8 H 5.138602 5.793954 4.333562 2.421620 1.092346 9 H 1.087498 2.145232 2.115546 3.706145 4.206648 10 H 1.089334 2.184321 2.113502 3.505553 4.587920 11 H 1.997181 1.024290 1.984298 5.002999 5.532041 12 N 3.662203 4.383989 3.073064 1.721719 2.696832 13 H 2.929273 3.534637 2.377042 2.281559 3.267869 14 H 4.418250 5.178896 3.971790 2.277468 3.465974 6 7 8 9 10 6 H 0.000000 7 H 1.781948 0.000000 8 H 1.784222 1.791740 0.000000 9 H 4.413107 3.754148 5.229352 0.000000 10 H 5.101501 4.297490 5.431187 1.844381 0.000000 11 H 6.212710 4.844127 6.232890 2.931850 2.285177 12 N 3.656722 2.906253 2.885468 4.245528 3.459749 13 H 4.202352 3.184882 3.644049 3.696941 2.677463 14 H 4.360807 3.842608 3.482722 5.032675 4.007400 11 12 13 14 11 H 0.000000 12 N 4.414655 0.000000 13 H 3.452731 1.016016 0.000000 14 H 5.078080 1.014429 1.659307 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0003141 1.1986592 1.1327423 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3906105121 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3857510217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.038125 0.025025 -0.571645 2 N 2 1.830 1.100 2.944770 -0.206835 0.512559 3 O 3 1.750 1.100 1.478842 -0.293191 0.667653 4 S 4 2.018 1.100 -1.528162 0.216286 -0.708824 5 C 5 1.925 1.100 -1.904104 -1.339793 0.133261 6 H 6 1.443 1.100 -2.158746 -2.071480 -0.639494 7 H 7 1.443 1.100 -1.028821 -1.690676 0.684741 8 H 8 1.443 1.100 -2.752494 -1.217943 0.810466 9 H 9 1.443 1.100 1.994789 -0.750989 -1.332286 10 H 10 1.443 1.100 1.871842 1.042978 -0.922031 11 H 11 1.443 1.100 3.176072 0.702554 0.923269 12 N 12 1.830 1.100 -1.201278 1.210336 0.658410 13 H 13 1.443 1.100 -0.203311 1.384951 0.734957 14 H 14 1.443 1.100 -1.695591 2.091963 0.572062 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00666 SCF Done: E(RwB97XD) = -663.725206221 A.U. after 7 cycles Convg = 0.5645D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089516 -0.000453581 -0.000085115 2 7 0.000106765 0.000258980 -0.000083704 3 8 0.000140970 0.000509711 0.000351693 4 16 0.000001909 0.000121318 0.000019115 5 6 -0.000229832 -0.000053461 -0.000261947 6 1 -0.000024224 0.000016535 -0.000024183 7 1 -0.000033588 -0.000018387 -0.000029530 8 1 -0.000015356 -0.000005019 -0.000023432 9 1 -0.000022618 -0.000095042 0.000025182 10 1 -0.000011146 -0.000042027 -0.000067928 11 1 0.000020388 0.000058285 -0.000054475 12 7 0.000133911 -0.000251309 0.000193912 13 1 0.000004457 -0.000028546 0.000013954 14 1 0.000017879 -0.000017458 0.000026458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509711 RMS 0.000154174 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000067 Magnitude of corrector gradient = 0.0009998692 Magnitude of analytic gradient = 0.0009991598 Magnitude of difference = 0.0000465484 Angle between gradients (degrees)= 2.6683 Pt215 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 93 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13372 NET REACTION COORDINATE UP TO THIS POINT = 12.44465 # OF POINTS ALONG THE PATH = 215 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.036373 0.016268 -0.573074 2 7 0 2.946421 -0.202410 0.511196 3 8 0 1.480954 -0.285768 0.672349 4 16 0 -1.528154 0.217133 -0.708708 5 6 0 -1.908358 -1.340631 0.128429 6 1 0 -2.164221 -2.069380 -0.646668 7 1 0 -1.034490 -1.695424 0.679600 8 1 0 -2.756886 -1.218858 0.805437 9 1 0 1.989824 -0.769591 -1.323656 10 1 0 1.869573 1.029936 -0.935911 11 1 0 3.179827 0.712185 0.909472 12 7 0 -1.199261 1.206293 0.661510 13 1 0 -0.200958 1.378916 0.738276 14 1 0 -1.692270 2.088940 0.578176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432358 0.000000 3 O 1.396708 1.476656 0.000000 4 S 3.572757 4.656823 3.348874 0.000000 5 C 4.230152 5.001094 3.591104 1.808862 0.000000 6 H 4.690451 5.562813 4.267128 2.374147 1.094219 7 H 3.732194 4.255009 2.883512 2.414327 1.092389 8 H 5.138206 5.800643 4.341389 2.421670 1.092322 9 H 1.087710 2.145567 2.115908 3.705125 4.198864 10 H 1.089494 2.184582 2.113906 3.500973 4.585321 11 H 1.997431 1.024493 1.984517 5.002866 5.541996 12 N 3.661924 4.381064 3.067560 1.721657 2.697002 13 H 2.929522 3.529611 2.367351 2.281436 3.268496 14 H 4.418611 5.174188 3.964525 2.277425 3.465678 6 7 8 9 10 6 H 0.000000 7 H 1.781887 0.000000 8 H 1.784166 1.791536 0.000000 9 H 4.404981 3.743885 5.221698 0.000000 10 H 5.095185 4.297794 5.430790 1.844750 0.000000 11 H 6.222341 4.859001 6.243742 2.932342 2.285426 12 N 3.656844 2.906448 2.885874 4.244439 3.464188 13 H 4.202763 3.185873 3.644957 3.696914 2.685477 14 H 4.360574 3.842444 3.482324 5.034479 4.012564 11 12 13 14 11 H 0.000000 12 N 4.413847 0.000000 13 H 3.450152 1.016022 0.000000 14 H 5.073711 1.014430 1.659451 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0048023 1.1975813 1.1322597 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3632728945 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3584182348 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.036373 0.016268 -0.573074 2 N 2 1.830 1.100 2.946421 -0.202410 0.511196 3 O 3 1.750 1.100 1.480954 -0.285768 0.672349 4 S 4 2.018 1.100 -1.528154 0.217133 -0.708708 5 C 5 1.925 1.100 -1.908358 -1.340631 0.128429 6 H 6 1.443 1.100 -2.164221 -2.069380 -0.646668 7 H 7 1.443 1.100 -1.034490 -1.695424 0.679600 8 H 8 1.443 1.100 -2.756886 -1.218858 0.805437 9 H 9 1.443 1.100 1.989824 -0.769591 -1.323656 10 H 10 1.443 1.100 1.869573 1.029936 -0.935911 11 H 11 1.443 1.100 3.179827 0.712185 0.909472 12 N 12 1.830 1.100 -1.199261 1.206293 0.661510 13 H 13 1.443 1.100 -0.200958 1.378916 0.738276 14 H 14 1.443 1.100 -1.692270 2.088940 0.578176 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725246988 A.U. after 10 cycles Convg = 0.7500D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107471 -0.000466079 0.000014511 2 7 0.000078432 0.000395742 -0.000107467 3 8 0.000197652 0.000529992 0.000169273 4 16 0.000021044 0.000096184 0.000027851 5 6 -0.000239133 -0.000036944 -0.000256654 6 1 -0.000026517 0.000011438 -0.000036774 7 1 0.000013432 -0.000007725 -0.000018418 8 1 -0.000033226 0.000002591 -0.000016799 9 1 -0.000012616 0.000013960 0.000137224 10 1 -0.000006506 -0.000161362 -0.000011392 11 1 -0.000026921 -0.000086689 -0.000122652 12 7 0.000096839 -0.000239113 0.000178594 13 1 0.000029450 -0.000033762 0.000016093 14 1 0.000015542 -0.000018234 0.000026610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529992 RMS 0.000158988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt216 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.036290 0.016315 -0.572914 2 7 0 2.946441 -0.202333 0.511079 3 8 0 1.480976 -0.285915 0.672216 4 16 0 -1.528128 0.217124 -0.708715 5 6 0 -1.908467 -1.340614 0.128343 6 1 0 -2.164602 -2.069217 -0.646842 7 1 0 -1.034402 -1.695498 0.679240 8 1 0 -2.756888 -1.218740 0.805504 9 1 0 1.989902 -0.769266 -1.323475 10 1 0 1.869221 1.029803 -0.935532 11 1 0 3.179619 0.711986 0.909506 12 7 0 -1.199190 1.206179 0.661551 13 1 0 -0.200776 1.378294 0.738653 14 1 0 -1.691824 2.089036 0.578184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432209 0.000000 3 O 1.396447 1.476664 0.000000 4 S 3.572652 4.656780 3.348839 0.000000 5 C 4.230144 5.001229 3.591171 1.808832 0.000000 6 H 4.690672 5.563164 4.267355 2.374087 1.094248 7 H 3.731935 4.254988 2.883418 2.414188 1.092437 8 H 5.138088 5.800666 4.341361 2.421655 1.092346 9 H 1.087488 2.145219 2.115517 3.705055 4.198987 10 H 1.089294 2.184318 2.113457 3.500553 4.584935 11 H 1.997180 1.024253 1.984313 5.002640 5.541841 12 N 3.661695 4.380959 3.067532 1.721644 2.696950 13 H 2.929105 3.529185 2.366918 2.281458 3.268202 14 H 4.418148 5.173816 3.964328 2.277489 3.465803 6 7 8 9 10 6 H 0.000000 7 H 1.781996 0.000000 8 H 1.784215 1.791703 0.000000 9 H 4.405407 3.743686 5.221742 0.000000 10 H 5.094997 4.297182 5.430288 1.844373 0.000000 11 H 6.222380 4.858701 6.243447 2.931848 2.285238 12 N 3.656793 2.906406 2.885719 4.244175 3.463659 13 H 4.202564 3.185382 3.644552 3.696411 2.685001 14 H 4.360651 3.842540 3.482444 5.034014 4.011776 11 12 13 14 11 H 0.000000 12 N 4.413579 0.000000 13 H 3.449671 1.016070 0.000000 14 H 5.073164 1.014433 1.659556 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0054598 1.1976121 1.1322856 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3754869646 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3706320799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.036290 0.016315 -0.572914 2 N 2 1.830 1.100 2.946441 -0.202333 0.511079 3 O 3 1.750 1.100 1.480976 -0.285915 0.672216 4 S 4 2.018 1.100 -1.528128 0.217124 -0.708715 5 C 5 1.925 1.100 -1.908467 -1.340614 0.128343 6 H 6 1.443 1.100 -2.164602 -2.069217 -0.646842 7 H 7 1.443 1.100 -1.034402 -1.695498 0.679240 8 H 8 1.443 1.100 -2.756888 -1.218740 0.805504 9 H 9 1.443 1.100 1.989902 -0.769266 -1.323475 10 H 10 1.443 1.100 1.869221 1.029803 -0.935532 11 H 11 1.443 1.100 3.179619 0.711986 0.909506 12 N 12 1.830 1.100 -1.199190 1.206179 0.661551 13 H 13 1.443 1.100 -0.200776 1.378294 0.738653 14 H 14 1.443 1.100 -1.691824 2.089036 0.578184 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725247102 A.U. after 8 cycles Convg = 0.7825D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088998 -0.000428901 -0.000067291 2 7 0.000092145 0.000223802 -0.000094323 3 8 0.000130805 0.000474632 0.000336446 4 16 0.000014763 0.000118187 0.000015269 5 6 -0.000223624 -0.000050369 -0.000258479 6 1 -0.000018484 0.000016886 -0.000017245 7 1 -0.000028882 -0.000013317 -0.000023031 8 1 -0.000013079 -0.000003866 -0.000020329 9 1 -0.000020927 -0.000098003 0.000021944 10 1 -0.000013916 -0.000028239 -0.000068313 11 1 0.000022258 0.000082180 -0.000050329 12 7 0.000139744 -0.000240145 0.000192532 13 1 -0.000013367 -0.000029169 0.000012110 14 1 0.000021563 -0.000023678 0.000021039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474632 RMS 0.000146318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000555 Magnitude of corrector gradient = 0.0009483263 Magnitude of analytic gradient = 0.0009482495 Magnitude of difference = 0.0000988118 Angle between gradients (degrees)= 5.9729 Pt216 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 94 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13384 NET REACTION COORDINATE UP TO THIS POINT = 12.57849 # OF POINTS ALONG THE PATH = 216 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034324 0.007446 -0.574264 2 7 0 2.948017 -0.197812 0.509564 3 8 0 1.483039 -0.278534 0.676911 4 16 0 -1.527987 0.217977 -0.708620 5 6 0 -1.912512 -1.341377 0.123597 6 1 0 -2.169003 -2.067389 -0.653792 7 1 0 -1.039891 -1.699344 0.674724 8 1 0 -2.761473 -1.219802 0.800085 9 1 0 1.984775 -0.787974 -1.314582 10 1 0 1.866544 1.016487 -0.949382 11 1 0 3.183165 0.721774 0.895299 12 7 0 -1.197323 1.202124 0.664708 13 1 0 -0.198637 1.372439 0.742033 14 1 0 -1.688816 2.085870 0.584314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432358 0.000000 3 O 1.396832 1.476713 0.000000 4 S 3.571055 4.657410 3.351491 0.000000 5 C 4.228930 5.008139 3.600771 1.808876 0.000000 6 H 4.688201 5.570692 4.278806 2.374196 1.094173 7 H 3.731474 4.264420 2.895492 2.414125 1.092405 8 H 5.137572 5.807508 4.349372 2.421753 1.092315 9 H 1.087758 2.145609 2.115966 3.703866 4.190878 10 H 1.089507 2.184635 2.113997 3.495486 4.581711 11 H 1.997427 1.024561 1.984626 5.002132 5.551400 12 N 3.661400 4.378097 3.062162 1.721602 2.696979 13 H 2.929499 3.524367 2.357539 2.281304 3.268735 14 H 4.418588 5.169237 3.957227 2.277403 3.465303 6 7 8 9 10 6 H 0.000000 7 H 1.781939 0.000000 8 H 1.784148 1.791514 0.000000 9 H 4.396296 3.733167 5.213940 0.000000 10 H 5.087564 4.296605 5.429564 1.844838 0.000000 11 H 6.230956 4.872850 6.254399 2.932414 2.285431 12 N 3.656818 2.905753 2.886281 4.243091 3.468001 13 H 4.202748 3.185606 3.645712 3.696531 2.693058 14 H 4.360395 3.841500 3.482043 5.035877 4.017012 11 12 13 14 11 H 0.000000 12 N 4.412775 0.000000 13 H 3.447237 1.016051 0.000000 14 H 5.068892 1.014414 1.659666 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0098392 1.1966681 1.1318945 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3521204697 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3472697960 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.034324 0.007446 -0.574264 2 N 2 1.830 1.100 2.948017 -0.197812 0.509564 3 O 3 1.750 1.100 1.483039 -0.278534 0.676911 4 S 4 2.018 1.100 -1.527987 0.217977 -0.708620 5 C 5 1.925 1.100 -1.912512 -1.341377 0.123597 6 H 6 1.443 1.100 -2.169003 -2.067389 -0.653792 7 H 7 1.443 1.100 -1.039891 -1.699344 0.674724 8 H 8 1.443 1.100 -2.761473 -1.219802 0.800085 9 H 9 1.443 1.100 1.984775 -0.787974 -1.314582 10 H 10 1.443 1.100 1.866544 1.016487 -0.949382 11 H 11 1.443 1.100 3.183165 0.721774 0.895299 12 N 12 1.830 1.100 -1.197323 1.202124 0.664708 13 H 13 1.443 1.100 -0.198637 1.372439 0.742033 14 H 14 1.443 1.100 -1.688816 2.085870 0.584314 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725285765 A.U. after 10 cycles Convg = 0.7485D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121358 -0.000455835 0.000038611 2 7 0.000061435 0.000444382 -0.000099299 3 8 0.000215183 0.000520728 0.000108656 4 16 0.000014186 0.000097685 0.000023625 5 6 -0.000202630 -0.000002559 -0.000230287 6 1 -0.000027012 -0.000010010 -0.000054348 7 1 0.000003289 -0.000031405 -0.000011177 8 1 -0.000033486 0.000005569 -0.000012063 9 1 -0.000009802 0.000043266 0.000158133 10 1 -0.000006362 -0.000185235 0.000006421 11 1 -0.000042488 -0.000142881 -0.000138199 12 7 0.000084320 -0.000239697 0.000163510 13 1 0.000050615 -0.000037759 0.000021709 14 1 0.000014110 -0.000006249 0.000024707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520728 RMS 0.000159931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt217 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034232 0.007604 -0.574032 2 7 0 2.948020 -0.197657 0.509469 3 8 0 1.483072 -0.278733 0.676704 4 16 0 -1.527987 0.217946 -0.708621 5 6 0 -1.912752 -1.341369 0.123490 6 1 0 -2.170063 -2.067058 -0.654085 7 1 0 -1.039966 -1.700061 0.674071 8 1 0 -2.761387 -1.219469 0.800394 9 1 0 1.984959 -0.787396 -1.314367 10 1 0 1.866058 1.016414 -0.948790 11 1 0 3.182823 0.721475 0.895514 12 7 0 -1.197086 1.201970 0.664717 13 1 0 -0.198145 1.371135 0.742732 14 1 0 -1.687647 2.086249 0.584075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432171 0.000000 3 O 1.396462 1.476690 0.000000 4 S 3.570962 4.657371 3.351461 0.000000 5 C 4.229060 5.008409 3.600953 1.808843 0.000000 6 H 4.689001 5.571651 4.279545 2.374127 1.094284 7 H 3.731565 4.264779 2.895842 2.414280 1.092499 8 H 5.137385 5.807414 4.349220 2.421686 1.092355 9 H 1.087450 2.145147 2.115417 3.703840 4.191237 10 H 1.089231 2.184292 2.113365 3.494964 4.581302 11 H 1.997107 1.024191 1.984300 5.001852 5.551237 12 N 3.660933 4.377780 3.062004 1.721586 2.696975 13 H 2.928582 3.523333 2.356462 2.281392 3.268182 14 H 4.417507 5.168289 3.956663 2.277523 3.465743 6 7 8 9 10 6 H 0.000000 7 H 1.782079 0.000000 8 H 1.784259 1.791707 0.000000 9 H 4.397467 3.733231 5.214087 0.000000 10 H 5.087723 4.296264 5.428818 1.844319 0.000000 11 H 6.231418 4.872866 6.253794 2.931747 2.285239 12 N 3.656839 2.906296 2.885968 4.242612 3.467086 13 H 4.202467 3.185219 3.644827 3.695518 2.692212 14 H 4.360703 3.842360 3.482454 5.034874 4.015351 11 12 13 14 11 H 0.000000 12 N 4.412227 0.000000 13 H 3.446208 1.016162 0.000000 14 H 5.067651 1.014447 1.659873 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0107640 1.1967041 1.1319197 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3679541428 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3631032430 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.034232 0.007604 -0.574032 2 N 2 1.830 1.100 2.948020 -0.197657 0.509469 3 O 3 1.750 1.100 1.483072 -0.278733 0.676704 4 S 4 2.018 1.100 -1.527987 0.217946 -0.708621 5 C 5 1.925 1.100 -1.912752 -1.341369 0.123490 6 H 6 1.443 1.100 -2.170063 -2.067058 -0.654085 7 H 7 1.443 1.100 -1.039966 -1.700061 0.674071 8 H 8 1.443 1.100 -2.761387 -1.219469 0.800394 9 H 9 1.443 1.100 1.984959 -0.787396 -1.314367 10 H 10 1.443 1.100 1.866058 1.016414 -0.948790 11 H 11 1.443 1.100 3.182823 0.721475 0.895514 12 N 12 1.830 1.100 -1.197086 1.201970 0.664717 13 H 13 1.443 1.100 -0.198145 1.371135 0.742732 14 H 14 1.443 1.100 -1.687647 2.086249 0.584075 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725285958 A.U. after 9 cycles Convg = 0.3900D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084492 -0.000402112 -0.000069384 2 7 0.000080209 0.000177664 -0.000100233 3 8 0.000102475 0.000443284 0.000348824 4 16 0.000025249 0.000114284 0.000016859 5 6 -0.000209147 -0.000065996 -0.000252094 6 1 -0.000010815 0.000030092 0.000002046 7 1 -0.000050688 -0.000004152 -0.000035248 8 1 -0.000005510 -0.000006141 -0.000021270 9 1 -0.000020480 -0.000113962 0.000001188 10 1 -0.000015560 -0.000001925 -0.000074092 11 1 0.000031281 0.000122400 -0.000035134 12 7 0.000165438 -0.000218353 0.000192085 13 1 -0.000040190 -0.000037657 0.000009418 14 1 0.000032229 -0.000037427 0.000017035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443284 RMS 0.000141043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001689 Magnitude of corrector gradient = 0.0009121257 Magnitude of analytic gradient = 0.0009140646 Magnitude of difference = 0.0002023445 Angle between gradients (degrees)= 12.7225 Pt217 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 95 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13370 NET REACTION COORDINATE UP TO THIS POINT = 12.71219 # OF POINTS ALONG THE PATH = 217 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032166 -0.001243 -0.575308 2 7 0 2.949413 -0.193124 0.507911 3 8 0 1.484969 -0.271242 0.681310 4 16 0 -1.527770 0.218779 -0.708537 5 6 0 -1.916710 -1.342061 0.118854 6 1 0 -2.173678 -2.065449 -0.660778 7 1 0 -1.045568 -1.703356 0.670129 8 1 0 -2.766204 -1.220610 0.794683 9 1 0 1.979779 -0.806002 -1.305275 10 1 0 1.863297 1.003008 -0.962521 11 1 0 3.186155 0.731257 0.881076 12 7 0 -1.195070 1.197839 0.667906 13 1 0 -0.195815 1.364785 0.746294 14 1 0 -1.684150 2.083143 0.590013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432314 0.000000 3 O 1.396930 1.476742 0.000000 4 S 3.569216 4.657744 3.353862 0.000000 5 C 4.227679 5.015035 3.610322 1.808887 0.000000 6 H 4.685870 5.578307 4.290231 2.374275 1.094144 7 H 3.731051 4.273990 2.907695 2.414093 1.092395 8 H 5.136934 5.814315 4.357365 2.421824 1.092308 9 H 1.087765 2.145566 2.115969 3.702590 4.183076 10 H 1.089482 2.184617 2.114007 3.489821 4.577900 11 H 1.997323 1.024587 1.984677 5.001059 5.560472 12 N 3.660386 4.374599 3.056303 1.721581 2.696908 13 H 2.928577 3.518006 2.346453 2.281220 3.268360 14 H 4.417425 5.163142 3.949022 2.277397 3.465270 6 7 8 9 10 6 H 0.000000 7 H 1.781870 0.000000 8 H 1.784154 1.791409 0.000000 9 H 4.387801 3.722928 5.206350 0.000000 10 H 5.079729 4.295514 5.428124 1.844876 0.000000 11 H 6.239126 4.886646 6.264809 2.932343 2.285312 12 N 3.656792 2.905045 2.886769 4.241284 3.471290 13 H 4.202179 3.184552 3.646027 3.695194 2.700161 14 H 4.360612 3.840804 3.482458 5.036234 4.020128 11 12 13 14 11 H 0.000000 12 N 4.411153 0.000000 13 H 3.443435 1.016133 0.000000 14 H 5.062823 1.014411 1.660001 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0152726 1.1959156 1.1316464 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3514453128 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3465982138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.032166 -0.001243 -0.575308 2 N 2 1.830 1.100 2.949413 -0.193124 0.507911 3 O 3 1.750 1.100 1.484969 -0.271242 0.681310 4 S 4 2.018 1.100 -1.527770 0.218779 -0.708537 5 C 5 1.925 1.100 -1.916710 -1.342061 0.118854 6 H 6 1.443 1.100 -2.173678 -2.065449 -0.660778 7 H 7 1.443 1.100 -1.045568 -1.703356 0.670129 8 H 8 1.443 1.100 -2.766204 -1.220610 0.794683 9 H 9 1.443 1.100 1.979779 -0.806002 -1.305275 10 H 10 1.443 1.100 1.863297 1.003008 -0.962521 11 H 11 1.443 1.100 3.186155 0.731257 0.881076 12 N 12 1.830 1.100 -1.195070 1.197839 0.667906 13 H 13 1.443 1.100 -0.195815 1.364785 0.746294 14 H 14 1.443 1.100 -1.684150 2.083143 0.590013 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725323536 A.U. after 10 cycles Convg = 0.7547D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135998 -0.000443649 0.000044435 2 7 0.000061342 0.000475882 -0.000083559 3 8 0.000231567 0.000510461 0.000074977 4 16 0.000022798 0.000091893 0.000035394 5 6 -0.000199645 0.000014748 -0.000218976 6 1 -0.000034166 -0.000018547 -0.000069141 7 1 -0.000007920 -0.000048265 -0.000004557 8 1 -0.000037234 0.000007927 -0.000009469 9 1 -0.000011781 0.000053854 0.000157513 10 1 -0.000006897 -0.000189095 0.000011304 11 1 -0.000044858 -0.000171988 -0.000134004 12 7 0.000095236 -0.000236314 0.000148995 13 1 0.000045398 -0.000043249 0.000022381 14 1 0.000022158 -0.000003657 0.000024707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510461 RMS 0.000161008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt218 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032094 -0.000976 -0.575034 2 7 0 2.949463 -0.192893 0.507842 3 8 0 1.485077 -0.271541 0.681045 4 16 0 -1.527758 0.218713 -0.708507 5 6 0 -1.917198 -1.342063 0.118708 6 1 0 -2.175503 -2.064898 -0.661247 7 1 0 -1.045966 -1.704673 0.669250 8 1 0 -2.766209 -1.220054 0.795132 9 1 0 1.980064 -0.805196 -1.305096 10 1 0 1.862704 1.003032 -0.961772 11 1 0 3.185762 0.730883 0.881522 12 7 0 -1.194748 1.197696 0.667863 13 1 0 -0.195189 1.363184 0.747114 14 1 0 -1.682611 2.083685 0.589594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432138 0.000000 3 O 1.396484 1.476690 0.000000 4 S 3.569121 4.657729 3.353861 0.000000 5 C 4.228085 5.015617 3.610778 1.808859 0.000000 6 H 4.687331 5.580005 4.291587 2.374170 1.094322 7 H 3.731659 4.274926 2.908640 2.414488 1.092533 8 H 5.136849 5.814336 4.357307 2.421722 1.092361 9 H 1.087413 2.145086 2.115314 3.702584 4.183790 10 H 1.089170 2.184273 2.113288 3.489202 4.577616 11 H 1.997028 1.024127 1.984282 5.000778 5.560503 12 N 3.659797 4.374224 3.056189 1.721539 2.697013 13 H 2.927422 3.516741 2.345205 2.281313 3.267808 14 H 4.416016 5.161938 3.948379 2.277535 3.465908 6 7 8 9 10 6 H 0.000000 7 H 1.782088 0.000000 8 H 1.784302 1.791630 0.000000 9 H 4.389776 3.723434 5.206743 0.000000 10 H 5.080317 4.295609 5.427306 1.844270 0.000000 11 H 6.240167 4.887179 6.264150 2.931645 2.285231 12 N 3.656901 2.906180 2.886382 4.240704 3.470103 13 H 4.202007 3.184592 3.644937 3.693936 2.699060 14 H 4.360996 3.842306 3.482976 5.034945 4.017935 11 12 13 14 11 H 0.000000 12 N 4.410491 0.000000 13 H 3.442194 1.016260 0.000000 14 H 5.061260 1.014452 1.660228 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0163531 1.1959079 1.1316216 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3667480202 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3619009295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.032094 -0.000976 -0.575034 2 N 2 1.830 1.100 2.949463 -0.192893 0.507842 3 O 3 1.750 1.100 1.485077 -0.271541 0.681045 4 S 4 2.018 1.100 -1.527758 0.218713 -0.708507 5 C 5 1.925 1.100 -1.917198 -1.342063 0.118708 6 H 6 1.443 1.100 -2.175503 -2.064898 -0.661247 7 H 7 1.443 1.100 -1.045966 -1.704673 0.669250 8 H 8 1.443 1.100 -2.766209 -1.220054 0.795132 9 H 9 1.443 1.100 1.980064 -0.805196 -1.305096 10 H 10 1.443 1.100 1.862704 1.003032 -0.961772 11 H 11 1.443 1.100 3.185762 0.730883 0.881522 12 N 12 1.830 1.100 -1.194748 1.197696 0.667863 13 H 13 1.443 1.100 -0.195189 1.363184 0.747114 14 H 14 1.443 1.100 -1.682611 2.083685 0.589594 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00664 SCF Done: E(RwB97XD) = -663.725323822 A.U. after 9 cycles Convg = 0.5106D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075438 -0.000377804 -0.000072830 2 7 0.000073744 0.000134803 -0.000111041 3 8 0.000085571 0.000424623 0.000366034 4 16 0.000042829 0.000100220 0.000022662 5 6 -0.000219926 -0.000082045 -0.000254249 6 1 -0.000006381 0.000046833 0.000020291 7 1 -0.000076589 0.000002441 -0.000048500 8 1 -0.000003001 -0.000007093 -0.000022226 9 1 -0.000019260 -0.000129177 -0.000018367 10 1 -0.000016438 0.000019595 -0.000078491 11 1 0.000040991 0.000164984 -0.000018473 12 7 0.000190395 -0.000208043 0.000192237 13 1 -0.000057309 -0.000044920 0.000008019 14 1 0.000040810 -0.000044418 0.000014935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424623 RMS 0.000140916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002893 Magnitude of corrector gradient = 0.0009018371 Magnitude of analytic gradient = 0.0009132370 Magnitude of difference = 0.0003018364 Angle between gradients (degrees)= 19.1315 Pt218 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032113 -0.000867 -0.575088 2 7 0 2.949436 -0.192910 0.507856 3 8 0 1.485058 -0.271617 0.681047 4 16 0 -1.527722 0.218696 -0.708513 5 6 0 -1.917365 -1.342038 0.118685 6 1 0 -2.175554 -2.064934 -0.661087 7 1 0 -1.046260 -1.704524 0.669320 8 1 0 -2.766343 -1.219964 0.795106 9 1 0 1.980083 -0.805097 -1.305273 10 1 0 1.862773 1.003281 -0.961741 11 1 0 3.185771 0.731142 0.881415 12 7 0 -1.194656 1.197628 0.667907 13 1 0 -0.195151 1.363021 0.747104 14 1 0 -1.682347 2.083641 0.589362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432176 0.000000 3 O 1.396585 1.476682 0.000000 4 S 3.569095 4.657673 3.353823 0.000000 5 C 4.228291 5.015745 3.610892 1.808858 0.000000 6 H 4.687455 5.580002 4.291549 2.374216 1.094205 7 H 3.731941 4.275118 2.908769 2.414333 1.092438 8 H 5.137004 5.814420 4.357383 2.421733 1.092341 9 H 1.087503 2.145194 2.115447 3.702563 4.184025 10 H 1.089261 2.184359 2.113477 3.489292 4.577913 11 H 1.997039 1.024339 1.984463 5.000749 5.560740 12 N 3.659708 4.374095 3.056096 1.721562 2.697009 13 H 2.927301 3.516616 2.345103 2.281238 3.267763 14 H 4.415692 5.161660 3.948177 2.277369 3.465840 6 7 8 9 10 6 H 0.000000 7 H 1.781904 0.000000 8 H 1.784237 1.791453 0.000000 9 H 4.389930 3.723807 5.206944 0.000000 10 H 5.080593 4.295934 5.427527 1.844453 0.000000 11 H 6.240285 4.887488 6.264337 2.931777 2.285083 12 N 3.656870 2.905944 2.886370 4.240674 3.470072 13 H 4.201890 3.184379 3.644879 3.693864 2.699003 14 H 4.360912 3.842031 3.482985 5.034664 4.017584 11 12 13 14 11 H 0.000000 12 N 4.410366 0.000000 13 H 3.442084 1.016187 0.000000 14 H 5.060941 1.014412 1.660099 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0163802 1.1959022 1.1316323 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3651131948 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3602661371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.032113 -0.000867 -0.575088 2 N 2 1.830 1.100 2.949436 -0.192910 0.507856 3 O 3 1.750 1.100 1.485058 -0.271617 0.681047 4 S 4 2.018 1.100 -1.527722 0.218696 -0.708513 5 C 5 1.925 1.100 -1.917365 -1.342038 0.118685 6 H 6 1.443 1.100 -2.175554 -2.064934 -0.661087 7 H 7 1.443 1.100 -1.046260 -1.704524 0.669320 8 H 8 1.443 1.100 -2.766343 -1.219964 0.795106 9 H 9 1.443 1.100 1.980083 -0.805097 -1.305273 10 H 10 1.443 1.100 1.862773 1.003281 -0.961741 11 H 11 1.443 1.100 3.185771 0.731142 0.881415 12 N 12 1.830 1.100 -1.194656 1.197628 0.667907 13 H 13 1.443 1.100 -0.195151 1.363021 0.747104 14 H 14 1.443 1.100 -1.682347 2.083641 0.589362 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00664 SCF Done: E(RwB97XD) = -663.725323876 A.U. after 8 cycles Convg = 0.6594D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096917 -0.000407583 -0.000066091 2 7 0.000101338 0.000305656 -0.000084345 3 8 0.000115225 0.000454878 0.000304132 4 16 0.000038574 0.000091135 0.000013112 5 6 -0.000226165 -0.000020486 -0.000215867 6 1 -0.000027851 0.000006575 -0.000038558 7 1 -0.000023320 -0.000023335 -0.000019157 8 1 -0.000021913 -0.000002092 -0.000022716 9 1 -0.000019200 -0.000078626 0.000022642 10 1 -0.000013091 -0.000041964 -0.000054398 11 1 0.000003236 0.000004433 -0.000055183 12 7 0.000138294 -0.000241684 0.000173903 13 1 0.000009274 -0.000039002 0.000016585 14 1 0.000022516 -0.000007905 0.000025939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454878 RMS 0.000141607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000045 Magnitude of corrector gradient = 0.0009081297 Magnitude of analytic gradient = 0.0009177200 Magnitude of difference = 0.0000698363 Angle between gradients (degrees)= 4.3425 Pt218 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032153 -0.000989 -0.575118 2 7 0 2.949426 -0.192900 0.507924 3 8 0 1.485004 -0.271301 0.681227 4 16 0 -1.527728 0.218669 -0.708510 5 6 0 -1.917102 -1.341961 0.118961 6 1 0 -2.174842 -2.065081 -0.660731 7 1 0 -1.046047 -1.704046 0.669881 8 1 0 -2.766310 -1.220053 0.795104 9 1 0 1.979994 -0.805488 -1.305150 10 1 0 1.863024 1.003167 -0.962075 11 1 0 3.185897 0.731141 0.881404 12 7 0 -1.194822 1.197820 0.667753 13 1 0 -0.195389 1.363562 0.746747 14 1 0 -1.682870 2.083631 0.589333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432201 0.000000 3 O 1.396725 1.476724 0.000000 4 S 3.569145 4.657684 3.353803 0.000000 5 C 4.228069 5.015450 3.610648 1.808836 0.000000 6 H 4.686855 5.579332 4.291034 2.374143 1.094190 7 H 3.731720 4.274763 2.908454 2.414294 1.092409 8 H 5.137010 5.814393 4.357381 2.421748 1.092330 9 H 1.087605 2.145297 2.115671 3.702566 4.183689 10 H 1.089344 2.184432 2.113672 3.489546 4.577949 11 H 1.997147 1.024332 1.984439 5.000872 5.560546 12 N 3.659950 4.374293 3.056135 1.721529 2.696915 13 H 2.927673 3.517026 2.345376 2.281158 3.267762 14 H 4.416218 5.162111 3.948363 2.277399 3.465659 6 7 8 9 10 6 H 0.000000 7 H 1.781868 0.000000 8 H 1.784198 1.791434 0.000000 9 H 4.389136 3.723584 5.206759 0.000000 10 H 5.080287 4.295926 5.427810 1.844617 0.000000 11 H 6.239756 4.887149 6.264453 2.931970 2.285259 12 N 3.656752 2.905678 2.886504 4.240877 3.470540 13 H 4.201764 3.184297 3.645140 3.694231 2.699448 14 H 4.360792 3.841683 3.482888 5.035141 4.018412 11 12 13 14 11 H 0.000000 12 N 4.410684 0.000000 13 H 3.442554 1.016158 0.000000 14 H 5.061564 1.014397 1.660084 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0161365 1.1959139 1.1316491 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3628206193 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3579735852 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.032153 -0.000989 -0.575118 2 N 2 1.830 1.100 2.949426 -0.192900 0.507924 3 O 3 1.750 1.100 1.485004 -0.271301 0.681227 4 S 4 2.018 1.100 -1.527728 0.218669 -0.708510 5 C 5 1.925 1.100 -1.917102 -1.341961 0.118961 6 H 6 1.443 1.100 -2.174842 -2.065081 -0.660731 7 H 7 1.443 1.100 -1.046047 -1.704046 0.669881 8 H 8 1.443 1.100 -2.766310 -1.220053 0.795104 9 H 9 1.443 1.100 1.979994 -0.805488 -1.305150 10 H 10 1.443 1.100 1.863024 1.003167 -0.962075 11 H 11 1.443 1.100 3.185897 0.731141 0.881404 12 N 12 1.830 1.100 -1.194822 1.197820 0.667753 13 H 13 1.443 1.100 -0.195389 1.363562 0.746747 14 H 14 1.443 1.100 -1.682870 2.083631 0.589333 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00664 SCF Done: E(RwB97XD) = -663.725323780 A.U. after 8 cycles Convg = 0.6950D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115457 -0.000407633 -0.000026496 2 7 0.000066596 0.000291191 -0.000086586 3 8 0.000162663 0.000464697 0.000208232 4 16 0.000032164 0.000091903 0.000011024 5 6 -0.000237367 -0.000021975 -0.000231541 6 1 -0.000030775 -0.000004924 -0.000044142 7 1 -0.000007116 -0.000028130 -0.000009977 8 1 -0.000025990 0.000001955 -0.000016666 9 1 -0.000018596 -0.000027230 0.000076080 10 1 -0.000011364 -0.000097677 -0.000031354 11 1 0.000007184 0.000013161 -0.000071695 12 7 0.000130848 -0.000246986 0.000178758 13 1 0.000029073 -0.000030650 0.000023428 14 1 0.000018139 0.000002300 0.000020936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464697 RMS 0.000140036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000296 Magnitude of corrector gradient = 0.0008961405 Magnitude of analytic gradient = 0.0009075348 Magnitude of difference = 0.0001304632 Angle between gradients (degrees)= 8.2643 Pt218 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032104 -0.000850 -0.575033 2 7 0 2.949452 -0.192899 0.507850 3 8 0 1.485072 -0.271597 0.681043 4 16 0 -1.527744 0.218711 -0.708509 5 6 0 -1.917293 -1.342050 0.118692 6 1 0 -2.175756 -2.064844 -0.661183 7 1 0 -1.046076 -1.704752 0.669120 8 1 0 -2.766159 -1.219938 0.795270 9 1 0 1.980091 -0.804965 -1.305238 10 1 0 1.862735 1.003256 -0.961599 11 1 0 3.185767 0.730988 0.881532 12 7 0 -1.194679 1.197658 0.667901 13 1 0 -0.195139 1.362923 0.747198 14 1 0 -1.682296 2.083740 0.589417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432147 0.000000 3 O 1.396522 1.476686 0.000000 4 S 3.569109 4.657707 3.353850 0.000000 5 C 4.228216 5.015696 3.610844 1.808863 0.000000 6 H 4.687598 5.580195 4.291732 2.374191 1.094275 7 H 3.731808 4.275039 2.908743 2.414451 1.092494 8 H 5.136851 5.814262 4.357220 2.421722 1.092357 9 H 1.087431 2.145128 2.115381 3.702554 4.183975 10 H 1.089196 2.184267 2.113327 3.489256 4.577783 11 H 1.997024 1.024231 1.984374 5.000784 5.560633 12 N 3.659703 4.374138 3.056132 1.721561 2.697020 13 H 2.927248 3.516578 2.345024 2.281258 3.267677 14 H 4.415679 5.161669 3.948193 2.277462 3.465955 6 7 8 9 10 6 H 0.000000 7 H 1.782007 0.000000 8 H 1.784292 1.791549 0.000000 9 H 4.390121 3.723626 5.206845 0.000000 10 H 5.080639 4.295781 5.427324 1.844322 0.000000 11 H 6.240398 4.887376 6.264103 2.931684 2.285099 12 N 3.656896 2.906212 2.886268 4.240629 3.469991 13 H 4.201900 3.184465 3.644671 3.693760 2.698925 14 H 4.360992 3.842370 3.483020 5.034622 4.017504 11 12 13 14 11 H 0.000000 12 N 4.410411 0.000000 13 H 3.442080 1.016209 0.000000 14 H 5.060959 1.014432 1.660153 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0163959 1.1959045 1.1316266 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3663317428 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3614846405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.032104 -0.000850 -0.575033 2 N 2 1.830 1.100 2.949452 -0.192899 0.507850 3 O 3 1.750 1.100 1.485072 -0.271597 0.681043 4 S 4 2.018 1.100 -1.527744 0.218711 -0.708509 5 C 5 1.925 1.100 -1.917293 -1.342050 0.118692 6 H 6 1.443 1.100 -2.175756 -2.064844 -0.661183 7 H 7 1.443 1.100 -1.046076 -1.704752 0.669120 8 H 8 1.443 1.100 -2.766159 -1.219938 0.795270 9 H 9 1.443 1.100 1.980091 -0.804965 -1.305238 10 H 10 1.443 1.100 1.862735 1.003256 -0.961599 11 H 11 1.443 1.100 3.185767 0.730988 0.881532 12 N 12 1.830 1.100 -1.194679 1.197658 0.667901 13 H 13 1.443 1.100 -0.195139 1.362923 0.747198 14 H 14 1.443 1.100 -1.682296 2.083740 0.589417 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00664 SCF Done: E(RwB97XD) = -663.725323785 A.U. after 8 cycles Convg = 0.9104D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083572 -0.000378903 -0.000065404 2 7 0.000091415 0.000216759 -0.000092441 3 8 0.000097187 0.000433084 0.000342662 4 16 0.000041144 0.000095779 0.000022137 5 6 -0.000224100 -0.000055970 -0.000237130 6 1 -0.000016399 0.000030960 -0.000002785 7 1 -0.000053477 -0.000006185 -0.000036887 8 1 -0.000010256 -0.000005913 -0.000025929 9 1 -0.000021337 -0.000120034 -0.000007153 10 1 -0.000016651 0.000000448 -0.000075403 11 1 0.000022380 0.000085560 -0.000035845 12 7 0.000153060 -0.000230845 0.000180443 13 1 -0.000009982 -0.000037872 0.000014063 14 1 0.000030588 -0.000026867 0.000019674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433084 RMS 0.000138308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000659 Magnitude of corrector gradient = 0.0008901964 Magnitude of analytic gradient = 0.0008963388 Magnitude of difference = 0.0001585751 Angle between gradients (degrees)= 10.1771 Pt218 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032134 -0.000918 -0.575110 2 7 0 2.949429 -0.192910 0.507891 3 8 0 1.485032 -0.271513 0.681119 4 16 0 -1.527735 0.218694 -0.708514 5 6 0 -1.917212 -1.342004 0.118807 6 1 0 -2.175193 -2.064995 -0.660918 7 1 0 -1.046127 -1.704289 0.669550 8 1 0 -2.766281 -1.220034 0.795115 9 1 0 1.980062 -0.805287 -1.305242 10 1 0 1.862870 1.003252 -0.961905 11 1 0 3.185798 0.731131 0.881447 12 7 0 -1.194741 1.197716 0.667841 13 1 0 -0.195280 1.363272 0.746929 14 1 0 -1.682609 2.083625 0.589378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432194 0.000000 3 O 1.396659 1.476700 0.000000 4 S 3.569131 4.657687 3.353826 0.000000 5 C 4.228164 5.015576 3.610736 1.808847 0.000000 6 H 4.687151 5.579657 4.291258 2.374174 1.094186 7 H 3.731802 4.274911 2.908564 2.414305 1.092409 8 H 5.136979 5.814363 4.357333 2.421742 1.092331 9 H 1.087573 2.145257 2.115561 3.702602 4.183865 10 H 1.089320 2.184425 2.113603 3.489404 4.577902 11 H 1.997097 1.024337 1.984448 5.000796 5.560596 12 N 3.659833 4.374193 3.056141 1.721547 2.696957 13 H 2.927486 3.516821 2.345272 2.281186 3.267737 14 H 4.415956 5.161881 3.948296 2.277385 3.465748 6 7 8 9 10 6 H 0.000000 7 H 1.781866 0.000000 8 H 1.784202 1.791425 0.000000 9 H 4.389552 3.723684 5.206850 0.000000 10 H 5.080422 4.295892 5.427630 1.844567 0.000000 11 H 6.239987 4.887265 6.264323 2.931892 2.285199 12 N 3.656798 2.905808 2.886425 4.240808 3.470285 13 H 4.201798 3.184314 3.644974 3.694071 2.699205 14 H 4.360841 3.841853 3.482935 5.034933 4.017973 11 12 13 14 11 H 0.000000 12 N 4.410493 0.000000 13 H 3.442293 1.016163 0.000000 14 H 5.061218 1.014399 1.660084 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0162311 1.1959091 1.1316412 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3638341808 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3589870902 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.032134 -0.000918 -0.575110 2 N 2 1.830 1.100 2.949429 -0.192910 0.507891 3 O 3 1.750 1.100 1.485032 -0.271513 0.681119 4 S 4 2.018 1.100 -1.527735 0.218694 -0.708514 5 C 5 1.925 1.100 -1.917212 -1.342004 0.118807 6 H 6 1.443 1.100 -2.175193 -2.064995 -0.660918 7 H 7 1.443 1.100 -1.046127 -1.704289 0.669550 8 H 8 1.443 1.100 -2.766281 -1.220034 0.795115 9 H 9 1.443 1.100 1.980062 -0.805287 -1.305242 10 H 10 1.443 1.100 1.862870 1.003252 -0.961905 11 H 11 1.443 1.100 3.185798 0.731131 0.881447 12 N 12 1.830 1.100 -1.194741 1.197716 0.667841 13 H 13 1.443 1.100 -0.195280 1.363272 0.746929 14 H 14 1.443 1.100 -1.682609 2.083625 0.589378 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00664 SCF Done: E(RwB97XD) = -663.725323764 A.U. after 7 cycles Convg = 0.9069D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107697 -0.000412279 -0.000053134 2 7 0.000083150 0.000300981 -0.000088506 3 8 0.000137940 0.000462409 0.000254121 4 16 0.000034464 0.000091448 0.000013275 5 6 -0.000234752 -0.000014804 -0.000224509 6 1 -0.000031056 -0.000004278 -0.000047198 7 1 -0.000007503 -0.000028477 -0.000010248 8 1 -0.000026806 0.000001268 -0.000018099 9 1 -0.000017579 -0.000042149 0.000056216 10 1 -0.000010359 -0.000080148 -0.000037328 11 1 0.000005235 0.000007914 -0.000063971 12 7 0.000129309 -0.000250447 0.000175120 13 1 0.000027211 -0.000032474 0.000021391 14 1 0.000018442 0.000001037 0.000022869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462409 RMS 0.000141289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000366 Magnitude of corrector gradient = 0.0009071331 Magnitude of analytic gradient = 0.0009156581 Magnitude of difference = 0.0000894884 Angle between gradients (degrees)= 5.6025 Pt218 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 96 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13307 NET REACTION COORDINATE UP TO THIS POINT = 12.84526 # OF POINTS ALONG THE PATH = 218 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.030006 -0.009172 -0.575998 2 7 0 2.950933 -0.188055 0.506220 3 8 0 1.487106 -0.264509 0.685380 4 16 0 -1.527463 0.219420 -0.708387 5 6 0 -1.922176 -1.342692 0.113910 6 1 0 -2.182307 -2.062391 -0.668363 7 1 0 -1.052528 -1.709880 0.663966 8 1 0 -2.771142 -1.220083 0.790283 9 1 0 1.975344 -0.822316 -1.296157 10 1 0 1.859336 0.990231 -0.974260 11 1 0 3.188627 0.740351 0.867833 12 7 0 -1.192126 1.193312 0.671025 13 1 0 -0.191888 1.354364 0.751795 14 1 0 -1.676566 2.081360 0.594719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432237 0.000000 3 O 1.396787 1.476730 0.000000 4 S 3.567263 4.658040 3.356248 0.000000 5 C 4.227765 5.023375 3.621086 1.808912 0.000000 6 H 4.686985 5.589538 4.304602 2.374254 1.094342 7 H 3.732551 4.285854 2.922208 2.414769 1.092555 8 H 5.136541 5.821333 4.365410 2.421759 1.092362 9 H 1.087576 2.145372 2.115659 3.701398 4.177289 10 H 1.089287 2.184436 2.113607 3.483568 4.574547 11 H 1.997207 1.024305 1.984492 4.999735 5.570259 12 N 3.658301 4.370386 3.050203 1.721538 2.697160 13 H 2.925590 3.509514 2.333278 2.281225 3.267247 14 H 4.413567 5.154786 3.939562 2.277529 3.466358 6 7 8 9 10 6 H 0.000000 7 H 1.782067 0.000000 8 H 1.784336 1.791505 0.000000 9 H 4.383831 3.714547 5.200056 0.000000 10 H 5.074146 4.295735 5.425903 1.844560 0.000000 11 H 6.249976 4.902305 6.274406 2.932036 2.285336 12 N 3.657051 2.906555 2.886519 4.238565 3.472697 13 H 4.201527 3.184023 3.644421 3.691740 2.705436 14 H 4.361402 3.842879 3.483658 5.034202 4.019311 11 12 13 14 11 H 0.000000 12 N 4.408504 0.000000 13 H 3.437784 1.016335 0.000000 14 H 5.054008 1.014462 1.660561 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0219507 1.1950605 1.1312652 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3542946241 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3494513657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.030006 -0.009172 -0.575998 2 N 2 1.830 1.100 2.950933 -0.188055 0.506220 3 O 3 1.750 1.100 1.487106 -0.264509 0.685380 4 S 4 2.018 1.100 -1.527463 0.219420 -0.708387 5 C 5 1.925 1.100 -1.922176 -1.342692 0.113910 6 H 6 1.443 1.100 -2.182307 -2.062391 -0.668363 7 H 7 1.443 1.100 -1.052528 -1.709880 0.663966 8 H 8 1.443 1.100 -2.771142 -1.220083 0.790283 9 H 9 1.443 1.100 1.975344 -0.822316 -1.296157 10 H 10 1.443 1.100 1.859336 0.990231 -0.974260 11 H 11 1.443 1.100 3.188627 0.740351 0.867833 12 N 12 1.830 1.100 -1.192126 1.193312 0.671025 13 H 13 1.443 1.100 -0.191888 1.354364 0.751795 14 H 14 1.443 1.100 -1.676566 2.081360 0.594719 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725360840 A.U. after 10 cycles Convg = 0.7920D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086707 -0.000368787 0.000020421 2 7 0.000039069 0.000259079 -0.000123805 3 8 0.000150754 0.000436704 0.000197926 4 16 0.000062249 0.000079445 0.000041041 5 6 -0.000232171 -0.000082512 -0.000248829 6 1 -0.000004856 0.000059616 0.000028519 7 1 -0.000072853 0.000022091 -0.000055164 8 1 -0.000007236 -0.000006035 -0.000025846 9 1 -0.000011951 -0.000044689 0.000071000 10 1 -0.000011615 -0.000081324 -0.000033779 11 1 -0.000000184 0.000034148 -0.000071966 12 7 0.000187662 -0.000211445 0.000180717 13 1 -0.000060361 -0.000041013 0.000003910 14 1 0.000048199 -0.000055278 0.000015856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436704 RMS 0.000135750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt219 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.030018 -0.009170 -0.575971 2 7 0 2.950891 -0.188088 0.506179 3 8 0 1.487078 -0.264537 0.685292 4 16 0 -1.527410 0.219418 -0.708379 5 6 0 -1.922236 -1.342644 0.113866 6 1 0 -2.181753 -2.062470 -0.668277 7 1 0 -1.052752 -1.709292 0.664250 8 1 0 -2.771454 -1.220236 0.789903 9 1 0 1.975399 -0.822307 -1.296081 10 1 0 1.859344 0.990189 -0.974224 11 1 0 3.188553 0.740386 0.867692 12 7 0 -1.192120 1.193220 0.671094 13 1 0 -0.191997 1.354468 0.751675 14 1 0 -1.676678 2.081130 0.594793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432155 0.000000 3 O 1.396703 1.476710 0.000000 4 S 3.567222 4.657939 3.356140 0.000000 5 C 4.227805 5.023373 3.621086 1.808870 0.000000 6 H 4.686531 5.588980 4.304073 2.374191 1.094188 7 H 3.732564 4.285815 2.922072 2.414401 1.092408 8 H 5.136771 5.821603 4.365707 2.421796 1.092328 9 H 1.087536 2.145219 2.115516 3.701385 4.177350 10 H 1.089244 2.184354 2.113507 3.483514 4.574538 11 H 1.997048 1.024324 1.984478 4.999571 5.570227 12 N 3.658290 4.370326 3.050141 1.721527 2.697068 13 H 2.925662 3.509628 2.333426 2.281102 3.267253 14 H 4.413573 5.154764 3.939504 2.277391 3.466095 6 7 8 9 10 6 H 0.000000 7 H 1.781855 0.000000 8 H 1.784207 1.791340 0.000000 9 H 4.383384 3.714746 5.200220 0.000000 10 H 5.073736 4.295591 5.426086 1.844507 0.000000 11 H 6.249431 4.902141 6.274693 2.931837 2.285137 12 N 3.656884 2.905864 2.886724 4.238550 3.472712 13 H 4.201293 3.183579 3.644744 3.691783 2.705443 14 H 4.361177 3.842058 3.483621 5.034185 4.019380 11 12 13 14 11 H 0.000000 12 N 4.408402 0.000000 13 H 3.437829 1.016239 0.000000 14 H 5.053962 1.014397 1.660399 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0223461 1.1950895 1.1313014 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3629420517 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3580989447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.030018 -0.009170 -0.575971 2 N 2 1.830 1.100 2.950891 -0.188088 0.506179 3 O 3 1.750 1.100 1.487078 -0.264537 0.685292 4 S 4 2.018 1.100 -1.527410 0.219418 -0.708379 5 C 5 1.925 1.100 -1.922236 -1.342644 0.113866 6 H 6 1.443 1.100 -2.181753 -2.062470 -0.668277 7 H 7 1.443 1.100 -1.052752 -1.709292 0.664250 8 H 8 1.443 1.100 -2.771454 -1.220236 0.789903 9 H 9 1.443 1.100 1.975399 -0.822307 -1.296081 10 H 10 1.443 1.100 1.859344 0.990189 -0.974224 11 H 11 1.443 1.100 3.188553 0.740386 0.867692 12 N 12 1.830 1.100 -1.192120 1.193220 0.671094 13 H 13 1.443 1.100 -0.191997 1.354468 0.751675 14 H 14 1.443 1.100 -1.676678 2.081130 0.594793 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725360897 A.U. after 7 cycles Convg = 0.5851D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101581 -0.000386841 -0.000047123 2 7 0.000084578 0.000290238 -0.000082115 3 8 0.000124607 0.000430490 0.000254802 4 16 0.000048501 0.000086817 0.000018951 5 6 -0.000246582 -0.000004072 -0.000223194 6 1 -0.000028830 -0.000003533 -0.000045069 7 1 -0.000002909 -0.000028298 -0.000003488 8 1 -0.000028220 0.000004016 -0.000015884 9 1 -0.000017526 -0.000059331 0.000042253 10 1 -0.000013221 -0.000053703 -0.000047961 11 1 0.000003895 0.000013785 -0.000060003 12 7 0.000136200 -0.000255327 0.000170198 13 1 0.000021753 -0.000032292 0.000017774 14 1 0.000019334 -0.000001946 0.000020859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430490 RMS 0.000136440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000141 Magnitude of corrector gradient = 0.0008680032 Magnitude of analytic gradient = 0.0008842328 Magnitude of difference = 0.0000644656 Angle between gradients (degrees)= 4.0811 Pt219 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 97 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13386 NET REACTION COORDINATE UP TO THIS POINT = 12.97913 # OF POINTS ALONG THE PATH = 219 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027876 -0.017422 -0.576853 2 7 0 2.952305 -0.183082 0.504536 3 8 0 1.489084 -0.257576 0.689454 4 16 0 -1.526992 0.220097 -0.708227 5 6 0 -1.927375 -1.343186 0.109086 6 1 0 -2.188700 -2.059871 -0.675418 7 1 0 -1.059461 -1.714383 0.659079 8 1 0 -2.776643 -1.220048 0.784951 9 1 0 1.970876 -0.839455 -1.286862 10 1 0 1.855663 0.977109 -0.986728 11 1 0 3.191044 0.749833 0.854013 12 7 0 -1.189452 1.188766 0.674277 13 1 0 -0.188644 1.345639 0.756401 14 1 0 -1.670593 2.078730 0.599968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432275 0.000000 3 O 1.396962 1.476740 0.000000 4 S 3.565216 4.658052 3.358333 0.000000 5 C 4.227550 5.031252 3.631469 1.808912 0.000000 6 H 4.686238 5.598621 4.317087 2.374277 1.094246 7 H 3.733478 4.296863 2.935693 2.414607 1.092499 8 H 5.136557 5.828788 4.374002 2.421823 1.092342 9 H 1.087705 2.145492 2.115782 3.700345 4.171184 10 H 1.089379 2.184613 2.113862 3.477497 4.571210 11 H 1.997252 1.024432 1.984596 4.998108 5.579773 12 N 3.656695 4.366341 3.044124 1.721502 2.697175 13 H 2.923775 3.502283 2.321541 2.281043 3.266801 14 H 4.411058 5.147435 3.930635 2.277392 3.466470 6 7 8 9 10 6 H 0.000000 7 H 1.781972 0.000000 8 H 1.784280 1.791347 0.000000 9 H 4.377825 3.706093 5.193861 0.000000 10 H 5.067251 4.295435 5.424445 1.844793 0.000000 11 H 6.259013 4.917027 6.284782 2.932234 2.285437 12 N 3.657022 2.906098 2.886833 4.236440 3.475121 13 H 4.200932 3.183007 3.644352 3.689592 2.711734 14 H 4.361544 3.842485 3.484179 5.033511 4.020653 11 12 13 14 11 H 0.000000 12 N 4.406100 0.000000 13 H 3.433192 1.016352 0.000000 14 H 5.046387 1.014423 1.660742 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0282394 1.1943081 1.1309731 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3548496650 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3500102734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.027876 -0.017422 -0.576853 2 N 2 1.830 1.100 2.952305 -0.183082 0.504536 3 O 3 1.750 1.100 1.489084 -0.257576 0.689454 4 S 4 2.018 1.100 -1.526992 0.220097 -0.708227 5 C 5 1.925 1.100 -1.927375 -1.343186 0.109086 6 H 6 1.443 1.100 -2.188700 -2.059871 -0.675418 7 H 7 1.443 1.100 -1.059461 -1.714383 0.659079 8 H 8 1.443 1.100 -2.776643 -1.220048 0.784951 9 H 9 1.443 1.100 1.970876 -0.839455 -1.286862 10 H 10 1.443 1.100 1.855663 0.977109 -0.986728 11 H 11 1.443 1.100 3.191044 0.749833 0.854013 12 N 12 1.830 1.100 -1.189452 1.188766 0.674277 13 H 13 1.443 1.100 -0.188644 1.345639 0.756401 14 H 14 1.443 1.100 -1.670593 2.078730 0.599968 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725396533 A.U. after 10 cycles Convg = 0.7791D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099548 -0.000381398 0.000026391 2 7 0.000034366 0.000366384 -0.000121404 3 8 0.000183116 0.000426667 0.000113478 4 16 0.000061526 0.000069912 0.000024851 5 6 -0.000230414 -0.000024505 -0.000215066 6 1 -0.000016844 0.000021503 -0.000015277 7 1 -0.000043999 -0.000005268 -0.000027856 8 1 -0.000020641 0.000000514 -0.000020250 9 1 -0.000005647 0.000032374 0.000128050 10 1 -0.000000257 -0.000159717 0.000014033 11 1 -0.000024982 -0.000063357 -0.000104093 12 7 0.000160259 -0.000229756 0.000168936 13 1 -0.000027404 -0.000027859 0.000006172 14 1 0.000030470 -0.000025494 0.000022036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426667 RMS 0.000139537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt220 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027863 -0.017361 -0.576728 2 7 0 2.952340 -0.183029 0.504427 3 8 0 1.489150 -0.257785 0.689304 4 16 0 -1.526948 0.220092 -0.708221 5 6 0 -1.927603 -1.343147 0.108984 6 1 0 -2.188665 -2.059790 -0.675614 7 1 0 -1.059890 -1.714321 0.659215 8 1 0 -2.777098 -1.220065 0.784553 9 1 0 1.971033 -0.839051 -1.286800 10 1 0 1.855467 0.977034 -0.986246 11 1 0 3.190884 0.749705 0.854016 12 7 0 -1.189388 1.188648 0.674340 13 1 0 -0.188659 1.345730 0.756296 14 1 0 -1.670723 2.078507 0.600330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432131 0.000000 3 O 1.396729 1.476717 0.000000 4 S 3.565159 4.658008 3.358316 0.000000 5 C 4.227722 5.031510 3.631664 1.808885 0.000000 6 H 4.686194 5.598630 4.317007 2.374194 1.094223 7 H 3.733825 4.297302 2.935985 2.414534 1.092451 8 H 5.136851 5.829268 4.374463 2.421838 1.092329 9 H 1.087477 2.145185 2.115436 3.700325 4.171534 10 H 1.089150 2.184258 2.113394 3.477210 4.571039 11 H 1.997006 1.024261 1.984455 4.997901 5.579786 12 N 3.656547 4.366266 3.044168 1.721489 2.697142 13 H 2.923686 3.502344 2.321807 2.280984 3.266956 14 H 4.411085 5.147471 3.930773 2.277430 3.466284 6 7 8 9 10 6 H 0.000000 7 H 1.781923 0.000000 8 H 1.784231 1.791313 0.000000 9 H 4.377996 3.706692 5.194269 0.000000 10 H 5.066932 4.295374 5.424356 1.844411 0.000000 11 H 6.258800 4.917159 6.285032 2.931769 2.285078 12 N 3.656950 2.905895 2.887016 4.236260 3.474690 13 H 4.200947 3.183140 3.644738 3.689414 2.711244 14 H 4.361399 3.842151 3.484046 5.033467 4.020508 11 12 13 14 11 H 0.000000 12 N 4.405875 0.000000 13 H 3.433089 1.016293 0.000000 14 H 5.046315 1.014402 1.660663 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0288370 1.1942943 1.1309596 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3645840507 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3597449661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.027863 -0.017361 -0.576728 2 N 2 1.830 1.100 2.952340 -0.183029 0.504427 3 O 3 1.750 1.100 1.489150 -0.257785 0.689304 4 S 4 2.018 1.100 -1.526948 0.220092 -0.708221 5 C 5 1.925 1.100 -1.927603 -1.343147 0.108984 6 H 6 1.443 1.100 -2.188665 -2.059790 -0.675614 7 H 7 1.443 1.100 -1.059890 -1.714321 0.659215 8 H 8 1.443 1.100 -2.777098 -1.220065 0.784553 9 H 9 1.443 1.100 1.971033 -0.839051 -1.286800 10 H 10 1.443 1.100 1.855467 0.977034 -0.986246 11 H 11 1.443 1.100 3.190884 0.749705 0.854016 12 N 12 1.830 1.100 -1.189388 1.188648 0.674340 13 H 13 1.443 1.100 -0.188659 1.345730 0.756296 14 H 14 1.443 1.100 -1.670723 2.078507 0.600330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725396642 A.U. after 8 cycles Convg = 0.5152D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081555 -0.000358112 -0.000026317 2 7 0.000074643 0.000237933 -0.000090714 3 8 0.000118689 0.000387283 0.000267575 4 16 0.000058340 0.000081953 0.000024821 5 6 -0.000245947 -0.000017304 -0.000228601 6 1 -0.000019849 0.000007809 -0.000024699 7 1 -0.000020555 -0.000017501 -0.000011575 8 1 -0.000025716 0.000005070 -0.000013264 9 1 -0.000015732 -0.000089147 0.000019232 10 1 -0.000018222 -0.000015248 -0.000063124 11 1 0.000010275 0.000058021 -0.000051106 12 7 0.000127614 -0.000245293 0.000166373 13 1 0.000019810 -0.000024302 0.000015385 14 1 0.000018207 -0.000011161 0.000016013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387283 RMS 0.000128500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000452 Magnitude of corrector gradient = 0.0008302212 Magnitude of analytic gradient = 0.0008327726 Magnitude of difference = 0.0000848922 Angle between gradients (degrees)= 5.8496 Pt220 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027883 -0.017401 -0.576755 2 7 0 2.952349 -0.182981 0.504448 3 8 0 1.489168 -0.257796 0.689336 4 16 0 -1.526916 0.220073 -0.708225 5 6 0 -1.927636 -1.343093 0.109056 6 1 0 -2.188371 -2.059901 -0.675459 7 1 0 -1.060018 -1.714040 0.659571 8 1 0 -2.777294 -1.220008 0.784425 9 1 0 1.971085 -0.839243 -1.286765 10 1 0 1.855462 0.977018 -0.986435 11 1 0 3.190842 0.749872 0.853926 12 7 0 -1.189448 1.188676 0.674307 13 1 0 -0.188767 1.346082 0.756082 14 1 0 -1.671038 2.078385 0.600316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432149 0.000000 3 O 1.396778 1.476712 0.000000 4 S 3.565147 4.657986 3.358318 0.000000 5 C 4.227757 5.031545 3.631686 1.808871 0.000000 6 H 4.685974 5.598393 4.316775 2.374211 1.094194 7 H 3.733928 4.297359 2.935964 2.414467 1.092441 8 H 5.137003 5.829461 4.374654 2.421835 1.092333 9 H 1.087551 2.145227 2.115490 3.700388 4.171595 10 H 1.089237 2.184375 2.113562 3.477189 4.571088 11 H 1.997005 1.024320 1.984484 4.997824 5.579798 12 N 3.656637 4.366323 3.044256 1.721473 2.697088 13 H 2.923881 3.502566 2.322143 2.280950 3.267104 14 H 4.411330 5.147686 3.930976 2.277361 3.466077 6 7 8 9 10 6 H 0.000000 7 H 1.781883 0.000000 8 H 1.784240 1.791282 0.000000 9 H 4.377759 3.706897 5.194412 0.000000 10 H 5.066771 4.295481 5.424509 1.844552 0.000000 11 H 6.258576 4.917159 6.285213 2.931835 2.285118 12 N 3.656906 2.905637 2.887064 4.236417 3.474814 13 H 4.201005 3.183196 3.645009 3.689693 2.711355 14 H 4.361266 3.841788 3.483833 5.033755 4.020819 11 12 13 14 11 H 0.000000 12 N 4.405877 0.000000 13 H 3.433191 1.016280 0.000000 14 H 5.046498 1.014389 1.660619 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0288008 1.1942796 1.1309540 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3628779582 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3580388985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.027883 -0.017401 -0.576755 2 N 2 1.830 1.100 2.952349 -0.182981 0.504448 3 O 3 1.750 1.100 1.489168 -0.257796 0.689336 4 S 4 2.018 1.100 -1.526916 0.220073 -0.708225 5 C 5 1.925 1.100 -1.927636 -1.343093 0.109056 6 H 6 1.443 1.100 -2.188371 -2.059901 -0.675459 7 H 7 1.443 1.100 -1.060018 -1.714040 0.659571 8 H 8 1.443 1.100 -2.777294 -1.220008 0.784425 9 H 9 1.443 1.100 1.971085 -0.839243 -1.286765 10 H 10 1.443 1.100 1.855462 0.977018 -0.986435 11 H 11 1.443 1.100 3.190842 0.749872 0.853926 12 N 12 1.830 1.100 -1.189448 1.188676 0.674307 13 H 13 1.443 1.100 -0.188767 1.346082 0.756082 14 H 14 1.443 1.100 -1.671038 2.078385 0.600316 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725396650 A.U. after 7 cycles Convg = 0.4790D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096065 -0.000372868 -0.000043301 2 7 0.000079493 0.000291762 -0.000089120 3 8 0.000128265 0.000404315 0.000234431 4 16 0.000054480 0.000076938 0.000014252 5 6 -0.000241016 -0.000008768 -0.000208142 6 1 -0.000027696 -0.000001674 -0.000039151 7 1 -0.000014849 -0.000022428 -0.000008885 8 1 -0.000026448 0.000003322 -0.000018088 9 1 -0.000014136 -0.000045795 0.000047827 10 1 -0.000011585 -0.000069291 -0.000033824 11 1 0.000002624 0.000013117 -0.000060239 12 7 0.000123274 -0.000243114 0.000163767 13 1 0.000029983 -0.000026954 0.000019972 14 1 0.000013677 0.000001438 0.000020502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404315 RMS 0.000130690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000106 Magnitude of corrector gradient = 0.0008353247 Magnitude of analytic gradient = 0.0008469650 Magnitude of difference = 0.0000653656 Angle between gradients (degrees)= 4.3825 Pt220 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027905 -0.017481 -0.576745 2 7 0 2.952330 -0.182959 0.504499 3 8 0 1.489128 -0.257585 0.689426 4 16 0 -1.526935 0.220059 -0.708221 5 6 0 -1.927473 -1.343063 0.109211 6 1 0 -2.188229 -2.059943 -0.675262 7 1 0 -1.059777 -1.713933 0.659688 8 1 0 -2.777103 -1.219967 0.784629 9 1 0 1.971048 -0.839424 -1.286643 10 1 0 1.855599 0.976899 -0.986553 11 1 0 3.190910 0.749924 0.853843 12 7 0 -1.189517 1.188795 0.674219 13 1 0 -0.188815 1.346193 0.756038 14 1 0 -1.671093 2.078515 0.600136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432142 0.000000 3 O 1.396824 1.476729 0.000000 4 S 3.565192 4.657996 3.358302 0.000000 5 C 4.227614 5.031359 3.631539 1.808860 0.000000 6 H 4.685846 5.598237 4.316692 2.374196 1.094216 7 H 3.733698 4.297088 2.935771 2.414484 1.092459 8 H 5.136868 5.829259 4.374468 2.421817 1.092343 9 H 1.087556 2.145238 2.115569 3.700400 4.171394 10 H 1.089231 2.184336 2.113565 3.477328 4.571057 11 H 1.997016 1.024321 1.984482 4.997885 5.579688 12 N 3.656749 4.366395 3.044238 1.721465 2.697058 13 H 2.923998 3.502623 2.322075 2.280964 3.267020 14 H 4.411444 5.147762 3.930946 2.277376 3.466113 6 7 8 9 10 6 H 0.000000 7 H 1.781915 0.000000 8 H 1.784268 1.791318 0.000000 9 H 4.377561 3.706599 5.194220 0.000000 10 H 5.066741 4.295359 5.424504 1.844563 0.000000 11 H 6.258487 4.916973 6.285096 2.931854 2.285088 12 N 3.656888 2.905662 2.886998 4.236487 3.475025 13 H 4.200957 3.183116 3.644891 3.689780 2.711573 14 H 4.361297 3.841864 3.483861 5.033836 4.021032 11 12 13 14 11 H 0.000000 12 N 4.406020 0.000000 13 H 3.433313 1.016304 0.000000 14 H 5.046642 1.014399 1.660648 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0286908 1.1942963 1.1309671 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3626042457 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3577651642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.027905 -0.017481 -0.576745 2 N 2 1.830 1.100 2.952330 -0.182959 0.504499 3 O 3 1.750 1.100 1.489128 -0.257585 0.689426 4 S 4 2.018 1.100 -1.526935 0.220059 -0.708221 5 C 5 1.925 1.100 -1.927473 -1.343063 0.109211 6 H 6 1.443 1.100 -2.188229 -2.059943 -0.675262 7 H 7 1.443 1.100 -1.059777 -1.713933 0.659688 8 H 8 1.443 1.100 -2.777103 -1.219967 0.784629 9 H 9 1.443 1.100 1.971048 -0.839424 -1.286643 10 H 10 1.443 1.100 1.855599 0.976899 -0.986553 11 H 11 1.443 1.100 3.190910 0.749924 0.853843 12 N 12 1.830 1.100 -1.189517 1.188795 0.674219 13 H 13 1.443 1.100 -0.188815 1.346193 0.756038 14 H 14 1.443 1.100 -1.671093 2.078515 0.600136 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725396641 A.U. after 7 cycles Convg = 0.5398D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103418 -0.000369330 -0.000018738 2 7 0.000072827 0.000289926 -0.000080971 3 8 0.000145505 0.000401558 0.000204035 4 16 0.000056389 0.000079079 0.000011460 5 6 -0.000243354 -0.000022445 -0.000212513 6 1 -0.000024754 0.000005793 -0.000027109 7 1 -0.000024435 -0.000017721 -0.000014008 8 1 -0.000020645 0.000000273 -0.000020908 9 1 -0.000017019 -0.000044558 0.000054970 10 1 -0.000014174 -0.000068396 -0.000039048 11 1 0.000004179 0.000012058 -0.000063970 12 7 0.000140541 -0.000230677 0.000170193 13 1 0.000010681 -0.000028656 0.000016805 14 1 0.000017677 -0.000006907 0.000019802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401558 RMS 0.000129567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000001 Magnitude of corrector gradient = 0.0008309184 Magnitude of analytic gradient = 0.0008396884 Magnitude of difference = 0.0000724186 Angle between gradients (degrees)= 4.9324 Pt220 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027872 -0.017404 -0.576703 2 7 0 2.952345 -0.182969 0.504448 3 8 0 1.489160 -0.257735 0.689334 4 16 0 -1.526936 0.220077 -0.708227 5 6 0 -1.927574 -1.343107 0.109082 6 1 0 -2.188405 -2.059913 -0.675455 7 1 0 -1.059889 -1.714094 0.659525 8 1 0 -2.777182 -1.220003 0.784523 9 1 0 1.971062 -0.839184 -1.286680 10 1 0 1.855459 0.976959 -0.986348 11 1 0 3.190855 0.749814 0.853911 12 7 0 -1.189441 1.188704 0.674301 13 1 0 -0.188726 1.346037 0.756142 14 1 0 -1.670968 2.078469 0.600286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432114 0.000000 3 O 1.396717 1.476713 0.000000 4 S 3.565158 4.658002 3.358321 0.000000 5 C 4.227687 5.031485 3.631638 1.808881 0.000000 6 H 4.685999 5.598428 4.316825 2.374231 1.094231 7 H 3.733803 4.297256 2.935902 2.414518 1.092472 8 H 5.136899 5.829354 4.374551 2.421828 1.092342 9 H 1.087482 2.145151 2.115406 3.700355 4.171504 10 H 1.089171 2.184277 2.113422 3.477185 4.570996 11 H 1.996951 1.024254 1.984441 4.997844 5.579731 12 N 3.656611 4.366317 3.044226 1.721489 2.697106 13 H 2.923825 3.502504 2.322036 2.281001 3.267074 14 H 4.411281 5.147651 3.930927 2.277405 3.466167 6 7 8 9 10 6 H 0.000000 7 H 1.781940 0.000000 8 H 1.784277 1.791326 0.000000 9 H 4.377778 3.706729 5.194297 0.000000 10 H 5.066762 4.295336 5.424388 1.844435 0.000000 11 H 6.258591 4.917057 6.285098 2.931713 2.285045 12 N 3.656950 2.905724 2.887030 4.236337 3.474767 13 H 4.201033 3.183184 3.644924 3.689579 2.711306 14 H 4.361360 3.841934 3.483902 5.033659 4.020748 11 12 13 14 11 H 0.000000 12 N 4.405891 0.000000 13 H 3.433163 1.016308 0.000000 14 H 5.046481 1.014411 1.660659 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0288197 1.1942921 1.1309588 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3644757546 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3596366614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.027872 -0.017404 -0.576703 2 N 2 1.830 1.100 2.952345 -0.182969 0.504448 3 O 3 1.750 1.100 1.489160 -0.257735 0.689334 4 S 4 2.018 1.100 -1.526936 0.220077 -0.708227 5 C 5 1.925 1.100 -1.927574 -1.343107 0.109082 6 H 6 1.443 1.100 -2.188405 -2.059913 -0.675455 7 H 7 1.443 1.100 -1.059889 -1.714094 0.659525 8 H 8 1.443 1.100 -2.777182 -1.220003 0.784523 9 H 9 1.443 1.100 1.971062 -0.839184 -1.286680 10 H 10 1.443 1.100 1.855459 0.976959 -0.986348 11 H 11 1.443 1.100 3.190855 0.749814 0.853911 12 N 12 1.830 1.100 -1.189441 1.188704 0.674301 13 H 13 1.443 1.100 -0.188726 1.346037 0.756142 14 H 14 1.443 1.100 -1.670968 2.078469 0.600286 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725396637 A.U. after 7 cycles Convg = 0.6689D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088985 -0.000359582 -0.000050022 2 7 0.000081592 0.000239583 -0.000086860 3 8 0.000114281 0.000390893 0.000274868 4 16 0.000059358 0.000079806 0.000022617 5 6 -0.000237375 -0.000024296 -0.000215373 6 1 -0.000021477 0.000013414 -0.000020867 7 1 -0.000031494 -0.000014291 -0.000019345 8 1 -0.000021057 0.000000469 -0.000020409 9 1 -0.000016790 -0.000083710 0.000017371 10 1 -0.000016112 -0.000027521 -0.000056201 11 1 0.000014349 0.000061344 -0.000043533 12 7 0.000134371 -0.000229644 0.000163756 13 1 0.000007199 -0.000030362 0.000014623 14 1 0.000022139 -0.000016102 0.000019374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390893 RMS 0.000127943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000128 Magnitude of corrector gradient = 0.0008307400 Magnitude of analytic gradient = 0.0008291660 Magnitude of difference = 0.0000682821 Angle between gradients (degrees)= 4.7139 Pt220 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027892 -0.017467 -0.576746 2 7 0 2.952330 -0.182960 0.504486 3 8 0 1.489141 -0.257657 0.689386 4 16 0 -1.526930 0.220064 -0.708227 5 6 0 -1.927507 -1.343079 0.109166 6 1 0 -2.188136 -2.059992 -0.675299 7 1 0 -1.059857 -1.713875 0.659743 8 1 0 -2.777199 -1.220020 0.784504 9 1 0 1.971055 -0.839393 -1.286655 10 1 0 1.855540 0.976914 -0.986535 11 1 0 3.190876 0.749936 0.853825 12 7 0 -1.189496 1.188758 0.674252 13 1 0 -0.188816 1.346254 0.755992 14 1 0 -1.671153 2.078434 0.600212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432144 0.000000 3 O 1.396794 1.476716 0.000000 4 S 3.565174 4.657990 3.358306 0.000000 5 C 4.227636 5.031398 3.631568 1.808869 0.000000 6 H 4.685778 5.598173 4.316613 2.374223 1.094201 7 H 3.733751 4.297144 2.935786 2.414460 1.092448 8 H 5.136928 5.829357 4.374568 2.421830 1.092338 9 H 1.087550 2.145226 2.115514 3.700396 4.171427 10 H 1.089232 2.184354 2.113558 3.477267 4.571037 11 H 1.996991 1.024323 1.984486 4.997846 5.579702 12 N 3.656714 4.366366 3.044247 1.721476 2.697070 13 H 2.923990 3.502649 2.322177 2.280963 3.267101 14 H 4.411458 5.147782 3.930996 2.277356 3.466063 6 7 8 9 10 6 H 0.000000 7 H 1.781895 0.000000 8 H 1.784257 1.791290 0.000000 9 H 4.377499 3.706698 5.194275 0.000000 10 H 5.066655 4.295360 5.424516 1.844556 0.000000 11 H 6.258410 4.916987 6.285177 2.931823 2.285075 12 N 3.656905 2.905563 2.887070 4.236465 3.474959 13 H 4.200999 3.183138 3.645038 3.689784 2.711495 14 H 4.361281 3.841722 3.483834 5.033852 4.021029 11 12 13 14 11 H 0.000000 12 N 4.405958 0.000000 13 H 3.433290 1.016291 0.000000 14 H 5.046637 1.014395 1.660625 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0287078 1.1942962 1.1309663 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3629903433 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3581512525 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.027892 -0.017467 -0.576746 2 N 2 1.830 1.100 2.952330 -0.182960 0.504486 3 O 3 1.750 1.100 1.489141 -0.257657 0.689386 4 S 4 2.018 1.100 -1.526930 0.220064 -0.708227 5 C 5 1.925 1.100 -1.927507 -1.343079 0.109166 6 H 6 1.443 1.100 -2.188136 -2.059992 -0.675299 7 H 7 1.443 1.100 -1.059857 -1.713875 0.659743 8 H 8 1.443 1.100 -2.777199 -1.220020 0.784504 9 H 9 1.443 1.100 1.971055 -0.839393 -1.286655 10 H 10 1.443 1.100 1.855540 0.976914 -0.986535 11 H 11 1.443 1.100 3.190876 0.749936 0.853825 12 N 12 1.830 1.100 -1.189496 1.188758 0.674252 13 H 13 1.443 1.100 -0.188816 1.346254 0.755992 14 H 14 1.443 1.100 -1.671153 2.078434 0.600212 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725396634 A.U. after 7 cycles Convg = 0.6096D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100078 -0.000373890 -0.000034888 2 7 0.000079429 0.000295142 -0.000085756 3 8 0.000134297 0.000404156 0.000224672 4 16 0.000055893 0.000076695 0.000014233 5 6 -0.000240189 -0.000012860 -0.000207241 6 1 -0.000027085 0.000001971 -0.000035228 7 1 -0.000018527 -0.000021508 -0.000011481 8 1 -0.000024561 0.000001646 -0.000019948 9 1 -0.000015690 -0.000046206 0.000048610 10 1 -0.000012772 -0.000067749 -0.000037075 11 1 0.000003207 0.000009807 -0.000059497 12 7 0.000128578 -0.000235537 0.000163557 13 1 0.000021380 -0.000029166 0.000018381 14 1 0.000016119 -0.000002499 0.000021662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404156 RMS 0.000130315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000123 Magnitude of corrector gradient = 0.0008359107 Magnitude of analytic gradient = 0.0008445401 Magnitude of difference = 0.0000633975 Angle between gradients (degrees)= 4.2840 Pt220 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 98 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13374 NET REACTION COORDINATE UP TO THIS POINT = 13.11286 # OF POINTS ALONG THE PATH = 220 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025730 -0.025662 -0.577442 2 7 0 2.953853 -0.177778 0.502709 3 8 0 1.491316 -0.251012 0.693422 4 16 0 -1.526456 0.220720 -0.708078 5 6 0 -1.932986 -1.343566 0.104330 6 1 0 -2.195113 -2.057374 -0.682554 7 1 0 -1.067153 -1.718867 0.654874 8 1 0 -2.783006 -1.219733 0.779127 9 1 0 1.966786 -0.856113 -1.277292 10 1 0 1.851461 0.963706 -0.998468 11 1 0 3.193137 0.759395 0.840072 12 7 0 -1.186817 1.184251 0.677457 13 1 0 -0.185516 1.337706 0.760602 14 1 0 -1.665342 2.075842 0.605659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432228 0.000000 3 O 1.396952 1.476735 0.000000 4 S 3.563116 4.658108 3.360608 0.000000 5 C 4.227662 5.039738 3.642328 1.808941 0.000000 6 H 4.685555 5.607992 4.329667 2.374335 1.094266 7 H 3.735167 4.308897 2.949890 2.414663 1.092528 8 H 5.137122 5.837261 4.383560 2.421900 1.092345 9 H 1.087619 2.145423 2.115640 3.699502 4.165899 10 H 1.089257 2.184441 2.113702 3.470833 4.567462 11 H 1.997123 1.024386 1.984596 4.996148 5.589356 12 N 3.655013 4.362431 3.038524 1.721469 2.697240 13 H 2.922112 3.495545 2.310910 2.280964 3.267042 14 H 4.409088 5.140657 3.922555 2.277426 3.466311 6 7 8 9 10 6 H 0.000000 7 H 1.782020 0.000000 8 H 1.784312 1.791291 0.000000 9 H 4.372430 3.698972 5.188603 0.000000 10 H 5.059791 4.295119 5.422687 1.844664 0.000000 11 H 6.267840 4.932155 6.295629 2.932070 2.285184 12 N 3.657106 2.905671 2.887438 4.234305 3.476852 13 H 4.200922 3.182939 3.645242 3.687581 2.717256 14 H 4.361607 3.841883 3.484261 5.033311 4.022185 11 12 13 14 11 H 0.000000 12 N 4.403514 0.000000 13 H 3.428710 1.016397 0.000000 14 H 5.039126 1.014433 1.660944 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0348330 1.1934564 1.1305411 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3532245508 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3483894462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.025730 -0.025662 -0.577442 2 N 2 1.830 1.100 2.953853 -0.177778 0.502709 3 O 3 1.750 1.100 1.491316 -0.251012 0.693422 4 S 4 2.018 1.100 -1.526456 0.220720 -0.708078 5 C 5 1.925 1.100 -1.932986 -1.343566 0.104330 6 H 6 1.443 1.100 -2.195113 -2.057374 -0.682554 7 H 7 1.443 1.100 -1.067153 -1.718867 0.654874 8 H 8 1.443 1.100 -2.783006 -1.219733 0.779127 9 H 9 1.443 1.100 1.966786 -0.856113 -1.277292 10 H 10 1.443 1.100 1.851461 0.963706 -0.998468 11 H 11 1.443 1.100 3.193137 0.759395 0.840072 12 N 12 1.830 1.100 -1.186817 1.184251 0.677457 13 H 13 1.443 1.100 -0.185516 1.337706 0.760602 14 H 14 1.443 1.100 -1.665342 2.075842 0.605659 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725431000 A.U. after 10 cycles Convg = 0.8107D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084347 -0.000365201 0.000031116 2 7 0.000045646 0.000331173 -0.000119875 3 8 0.000179054 0.000387713 0.000151822 4 16 0.000067439 0.000063811 0.000035602 5 6 -0.000223347 -0.000024033 -0.000210238 6 1 -0.000011570 0.000030253 -0.000003263 7 1 -0.000062614 -0.000006588 -0.000035405 8 1 -0.000018466 0.000000821 -0.000020387 9 1 -0.000004642 -0.000008543 0.000089473 10 1 -0.000008115 -0.000103502 -0.000011042 11 1 -0.000022281 -0.000034339 -0.000085647 12 7 0.000138018 -0.000202896 0.000155122 13 1 -0.000023893 -0.000031534 0.000003535 14 1 0.000029120 -0.000037135 0.000019185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387713 RMS 0.000129197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt221 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025757 -0.025664 -0.577365 2 7 0 2.953895 -0.177766 0.502630 3 8 0 1.491392 -0.251169 0.693331 4 16 0 -1.526422 0.220720 -0.708062 5 6 0 -1.933122 -1.343531 0.104234 6 1 0 -2.195067 -2.057276 -0.682707 7 1 0 -1.067477 -1.718878 0.654917 8 1 0 -2.783283 -1.219754 0.778845 9 1 0 1.966955 -0.855970 -1.277216 10 1 0 1.851361 0.963621 -0.998246 11 1 0 3.193003 0.759287 0.840073 12 7 0 -1.186869 1.184206 0.677484 13 1 0 -0.185656 1.337925 0.760442 14 1 0 -1.665661 2.075617 0.605881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432119 0.000000 3 O 1.396806 1.476708 0.000000 4 S 3.563112 4.658090 3.360623 0.000000 5 C 4.227775 5.039907 3.642470 1.808897 0.000000 6 H 4.685499 5.607976 4.329606 2.374236 1.094223 7 H 3.735450 4.309251 2.950162 2.414618 1.092465 8 H 5.137317 5.837572 4.383870 2.421891 1.092334 9 H 1.087500 2.145196 2.115419 3.699579 4.166140 10 H 1.089147 2.184256 2.113463 3.470667 4.567355 11 H 1.996933 1.024259 1.984448 4.995973 5.589317 12 N 3.655051 4.362506 3.038690 1.721435 2.697214 13 H 2.922234 3.495792 2.311324 2.280855 3.267178 14 H 4.409311 5.140884 3.922827 2.277384 3.466087 6 7 8 9 10 6 H 0.000000 7 H 1.781912 0.000000 8 H 1.784258 1.791221 0.000000 9 H 4.372529 3.699395 5.188882 0.000000 10 H 5.059542 4.295156 5.422648 1.844477 0.000000 11 H 6.267630 4.932269 6.295741 2.931750 2.284989 12 N 3.657019 2.905626 2.887532 4.234356 3.476719 13 H 4.200928 3.183204 3.645508 3.687677 2.717081 14 H 4.361369 3.841669 3.484031 5.033503 4.022338 11 12 13 14 11 H 0.000000 12 N 4.403438 0.000000 13 H 3.428776 1.016335 0.000000 14 H 5.039265 1.014388 1.660871 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0351975 1.1934284 1.1305092 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3594366288 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3546019049 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.025757 -0.025664 -0.577365 2 N 2 1.830 1.100 2.953895 -0.177766 0.502630 3 O 3 1.750 1.100 1.491392 -0.251169 0.693331 4 S 4 2.018 1.100 -1.526422 0.220720 -0.708062 5 C 5 1.925 1.100 -1.933122 -1.343531 0.104234 6 H 6 1.443 1.100 -2.195067 -2.057276 -0.682707 7 H 7 1.443 1.100 -1.067477 -1.718878 0.654917 8 H 8 1.443 1.100 -2.783283 -1.219754 0.778845 9 H 9 1.443 1.100 1.966955 -0.855970 -1.277216 10 H 10 1.443 1.100 1.851361 0.963621 -0.998246 11 H 11 1.443 1.100 3.193003 0.759287 0.840073 12 N 12 1.830 1.100 -1.186869 1.184206 0.677484 13 H 13 1.443 1.100 -0.185656 1.337925 0.760442 14 H 14 1.443 1.100 -1.665661 2.075617 0.605881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725431056 A.U. after 8 cycles Convg = 0.3682D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082250 -0.000352905 -0.000028584 2 7 0.000077989 0.000245691 -0.000092567 3 8 0.000128851 0.000363722 0.000246568 4 16 0.000063067 0.000068959 0.000022064 5 6 -0.000245860 -0.000013619 -0.000212055 6 1 -0.000021082 0.000009935 -0.000023821 7 1 -0.000026745 -0.000017052 -0.000014131 8 1 -0.000025157 0.000004529 -0.000016258 9 1 -0.000012982 -0.000069850 0.000028485 10 1 -0.000016433 -0.000033683 -0.000048755 11 1 0.000009686 0.000054785 -0.000049751 12 7 0.000114265 -0.000236413 0.000155123 13 1 0.000024332 -0.000022335 0.000016391 14 1 0.000012320 -0.000001766 0.000017290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363722 RMS 0.000123916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000150 Magnitude of corrector gradient = 0.0008010552 Magnitude of analytic gradient = 0.0008030689 Magnitude of difference = 0.0000550403 Angle between gradients (degrees)= 3.9300 Pt221 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025784 -0.025714 -0.577374 2 7 0 2.953925 -0.177703 0.502661 3 8 0 1.491432 -0.251165 0.693382 4 16 0 -1.526399 0.220695 -0.708062 5 6 0 -1.933155 -1.343473 0.104330 6 1 0 -2.194950 -2.057318 -0.682545 7 1 0 -1.067569 -1.718713 0.655164 8 1 0 -2.783396 -1.219650 0.778836 9 1 0 1.967016 -0.856111 -1.277177 10 1 0 1.851357 0.963574 -0.998352 11 1 0 3.192997 0.759474 0.839972 12 7 0 -1.186955 1.184281 0.677419 13 1 0 -0.185768 1.338216 0.760297 14 1 0 -1.665915 2.075600 0.605790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432139 0.000000 3 O 1.396847 1.476704 0.000000 4 S 3.563117 4.658098 3.360655 0.000000 5 C 4.227813 5.039963 3.642515 1.808881 0.000000 6 H 4.685411 5.607903 4.329524 2.374228 1.094204 7 H 3.735536 4.309337 2.950194 2.414583 1.092457 8 H 5.137412 5.837703 4.383996 2.421879 1.092337 9 H 1.087537 2.145239 2.115477 3.699642 4.166223 10 H 1.089192 2.184310 2.113552 3.470645 4.567374 11 H 1.996942 1.024322 1.984491 4.995938 5.589364 12 N 3.655173 4.362617 3.038835 1.721417 2.697181 13 H 2.922436 3.496006 2.311625 2.280838 3.267278 14 H 4.409540 5.141102 3.923054 2.277355 3.465969 6 7 8 9 10 6 H 0.000000 7 H 1.781882 0.000000 8 H 1.784261 1.791206 0.000000 9 H 4.372464 3.699558 5.189004 0.000000 10 H 5.059459 4.295220 5.422712 1.844552 0.000000 11 H 6.267564 4.932342 6.295867 2.931803 2.284971 12 N 3.656982 2.905533 2.887524 4.234522 3.476818 13 H 4.200982 3.183306 3.645640 3.687933 2.717184 14 H 4.361273 3.841519 3.483874 5.033754 4.022572 11 12 13 14 11 H 0.000000 12 N 4.403506 0.000000 13 H 3.428899 1.016336 0.000000 14 H 5.039450 1.014388 1.660856 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0351386 1.1934003 1.1304865 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3570608125 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3522261771 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.025784 -0.025714 -0.577374 2 N 2 1.830 1.100 2.953925 -0.177703 0.502661 3 O 3 1.750 1.100 1.491432 -0.251165 0.693382 4 S 4 2.018 1.100 -1.526399 0.220695 -0.708062 5 C 5 1.925 1.100 -1.933155 -1.343473 0.104330 6 H 6 1.443 1.100 -2.194950 -2.057318 -0.682545 7 H 7 1.443 1.100 -1.067569 -1.718713 0.655164 8 H 8 1.443 1.100 -2.783396 -1.219650 0.778836 9 H 9 1.443 1.100 1.967016 -0.856111 -1.277177 10 H 10 1.443 1.100 1.851357 0.963574 -0.998352 11 H 11 1.443 1.100 3.192997 0.759474 0.839972 12 N 12 1.830 1.100 -1.186955 1.184281 0.677419 13 H 13 1.443 1.100 -0.185768 1.338216 0.760297 14 H 14 1.443 1.100 -1.665915 2.075600 0.605790 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725431060 A.U. after 7 cycles Convg = 0.5318D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089583 -0.000359070 -0.000023519 2 7 0.000083133 0.000297969 -0.000090434 3 8 0.000137564 0.000373925 0.000218963 4 16 0.000060664 0.000067977 0.000011866 5 6 -0.000245233 -0.000009992 -0.000199829 6 1 -0.000026205 0.000003163 -0.000032690 7 1 -0.000022284 -0.000019647 -0.000011262 8 1 -0.000025013 0.000002980 -0.000019136 9 1 -0.000012862 -0.000048760 0.000045007 10 1 -0.000013576 -0.000062540 -0.000034540 11 1 -0.000000381 0.000006992 -0.000059767 12 7 0.000118339 -0.000227410 0.000157790 13 1 0.000022946 -0.000024997 0.000018196 14 1 0.000012493 -0.000000591 0.000019354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373925 RMS 0.000125979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000066 Magnitude of corrector gradient = 0.0008045715 Magnitude of analytic gradient = 0.0008164373 Magnitude of difference = 0.0000588947 Angle between gradients (degrees)= 4.0790 Pt221 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 99 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13383 NET REACTION COORDINATE UP TO THIS POINT = 13.24670 # OF POINTS ALONG THE PATH = 221 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023674 -0.033946 -0.577945 2 7 0 2.955552 -0.172321 0.500846 3 8 0 1.493759 -0.244651 0.697447 4 16 0 -1.525868 0.221305 -0.707898 5 6 0 -1.938833 -1.343832 0.099605 6 1 0 -2.201950 -2.054623 -0.689641 7 1 0 -1.075284 -1.723584 0.650635 8 1 0 -2.789555 -1.219125 0.773351 9 1 0 1.963042 -0.872845 -1.267602 10 1 0 1.847071 0.950214 -1.010128 11 1 0 3.195050 0.769097 0.826144 12 7 0 -1.184421 1.179897 0.680522 13 1 0 -0.182697 1.330220 0.764614 14 1 0 -1.660622 2.072901 0.611181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432248 0.000000 3 O 1.397079 1.476727 0.000000 4 S 3.561080 4.658232 3.363072 0.000000 5 C 4.228042 5.048608 3.653533 1.808938 0.000000 6 H 4.685244 5.617842 4.342612 2.374294 1.094241 7 H 3.737356 4.321631 2.964695 2.414794 1.092503 8 H 5.137882 5.846051 4.393420 2.421951 1.092343 9 H 1.087683 2.145511 2.115720 3.699044 4.161216 10 H 1.089285 2.184459 2.113846 3.464010 4.563685 11 H 1.997114 1.024425 1.984600 4.994039 5.599025 12 N 3.653632 4.358916 3.033524 1.721393 2.697371 13 H 2.920871 3.489386 2.301138 2.280809 3.267538 14 H 4.407591 5.134419 3.915177 2.277396 3.466002 6 7 8 9 10 6 H 0.000000 7 H 1.781938 0.000000 8 H 1.784288 1.791162 0.000000 9 H 4.367814 3.692535 5.183877 0.000000 10 H 5.052359 4.295054 5.420805 1.844800 0.000000 11 H 6.276831 4.947728 6.306450 2.932165 2.285114 12 N 3.657162 2.905685 2.887972 4.232665 3.478648 13 H 4.201119 3.183617 3.646223 3.686135 2.722879 14 H 4.361379 3.841546 3.483995 5.033705 4.024050 11 12 13 14 11 H 0.000000 12 N 4.401105 0.000000 13 H 3.424590 1.016424 0.000000 14 H 5.032262 1.014412 1.661138 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0412106 1.1924899 1.1299559 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3407321241 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3359018107 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.023674 -0.033946 -0.577945 2 N 2 1.830 1.100 2.955552 -0.172321 0.500846 3 O 3 1.750 1.100 1.493759 -0.244651 0.697447 4 S 4 2.018 1.100 -1.525868 0.221305 -0.707898 5 C 5 1.925 1.100 -1.938833 -1.343832 0.099605 6 H 6 1.443 1.100 -2.201950 -2.054623 -0.689641 7 H 7 1.443 1.100 -1.075284 -1.723584 0.650635 8 H 8 1.443 1.100 -2.789555 -1.219125 0.773351 9 H 9 1.443 1.100 1.963042 -0.872845 -1.267602 10 H 10 1.443 1.100 1.847071 0.950214 -1.010128 11 H 11 1.443 1.100 3.195050 0.769097 0.826144 12 N 12 1.830 1.100 -1.184421 1.179897 0.680522 13 H 13 1.443 1.100 -0.182697 1.330220 0.764614 14 H 14 1.443 1.100 -1.660622 2.072901 0.611181 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725464382 A.U. after 10 cycles Convg = 0.7942D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 5.22D-11 2.22D-07 XBig12= 8.18D-02 8.36D-02. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 5.22D-11 2.22D-07 XBig12= 9.98D-03 3.03D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 5.22D-11 2.22D-07 XBig12= 2.69D-04 4.54D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 5.22D-11 2.22D-07 XBig12= 3.71D-06 3.46D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 37 vectors produced by pass 4 Test12= 5.22D-11 2.22D-07 XBig12= 3.10D-08 3.09D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 5 Test12= 5.22D-11 2.22D-07 XBig12= 1.26D-10 2.29D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 206 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088040 -0.000365812 0.000053810 2 7 0.000043448 0.000368287 -0.000123311 3 8 0.000199808 0.000369713 0.000092209 4 16 0.000064888 0.000053378 0.000030434 5 6 -0.000240133 -0.000013293 -0.000200073 6 1 -0.000017628 0.000019317 -0.000014980 7 1 -0.000047875 -0.000008509 -0.000026671 8 1 -0.000020757 0.000004029 -0.000020321 9 1 0.000000069 0.000033311 0.000119778 10 1 -0.000003844 -0.000140216 0.000012559 11 1 -0.000031961 -0.000066243 -0.000097089 12 7 0.000125955 -0.000199536 0.000148154 13 1 -0.000006914 -0.000030564 0.000007706 14 1 0.000022983 -0.000023861 0.000017793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369713 RMS 0.000131223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt222 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023718 -0.033995 -0.577823 2 7 0 2.955579 -0.172240 0.500821 3 8 0 1.493817 -0.244733 0.697360 4 16 0 -1.525857 0.221288 -0.707890 5 6 0 -1.938914 -1.343781 0.099614 6 1 0 -2.201884 -2.054596 -0.689628 7 1 0 -1.075466 -1.723496 0.650761 8 1 0 -2.789722 -1.219061 0.773244 9 1 0 1.963263 -0.872761 -1.267383 10 1 0 1.847003 0.950017 -1.009922 11 1 0 3.194867 0.769105 0.826029 12 7 0 -1.184467 1.179928 0.680496 13 1 0 -0.182779 1.330397 0.764477 14 1 0 -1.660795 2.072846 0.611165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432114 0.000000 3 O 1.396889 1.476696 0.000000 4 S 3.561119 4.658231 3.363084 0.000000 5 C 4.228110 5.048716 3.653608 1.808900 0.000000 6 H 4.685194 5.617817 4.342529 2.374236 1.094219 7 H 3.737482 4.321828 2.964815 2.414740 1.092469 8 H 5.137992 5.846241 4.393607 2.421924 1.092340 9 H 1.087509 2.145220 2.115424 3.699181 4.161433 10 H 1.089137 2.184204 2.113523 3.463878 4.563524 11 H 1.996838 1.024280 1.984438 4.993821 5.598899 12 N 3.653687 4.358970 3.033669 1.721381 2.697354 13 H 2.920953 3.489516 2.301415 2.280756 3.267611 14 H 4.407733 5.134539 3.915377 2.277364 3.465888 6 7 8 9 10 6 H 0.000000 7 H 1.781878 0.000000 8 H 1.784283 1.791126 0.000000 9 H 4.367950 3.692817 5.184106 0.000000 10 H 5.052107 4.294923 5.420682 1.844539 0.000000 11 H 6.276578 4.947679 6.306417 2.931714 2.284772 12 N 3.657120 2.905621 2.888008 4.232726 3.478531 13 H 4.201118 3.183721 3.646363 3.686172 2.722718 14 H 4.361264 3.841405 3.483877 5.033820 4.024092 11 12 13 14 11 H 0.000000 12 N 4.400968 0.000000 13 H 3.424519 1.016402 0.000000 14 H 5.032232 1.014396 1.661104 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0415744 1.1924726 1.1299289 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3479685987 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3431386151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.023718 -0.033995 -0.577823 2 N 2 1.830 1.100 2.955579 -0.172240 0.500821 3 O 3 1.750 1.100 1.493817 -0.244733 0.697360 4 S 4 2.018 1.100 -1.525857 0.221288 -0.707890 5 C 5 1.925 1.100 -1.938914 -1.343781 0.099614 6 H 6 1.443 1.100 -2.201884 -2.054596 -0.689628 7 H 7 1.443 1.100 -1.075466 -1.723496 0.650761 8 H 8 1.443 1.100 -2.789722 -1.219061 0.773244 9 H 9 1.443 1.100 1.963263 -0.872761 -1.267383 10 H 10 1.443 1.100 1.847003 0.950017 -1.009922 11 H 11 1.443 1.100 3.194867 0.769105 0.826029 12 N 12 1.830 1.100 -1.184467 1.179928 0.680496 13 H 13 1.443 1.100 -0.182779 1.330397 0.764477 14 H 14 1.443 1.100 -1.660795 2.072846 0.611165 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725464488 A.U. after 7 cycles Convg = 0.7021D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083044 -0.000346772 -0.000017727 2 7 0.000086367 0.000273781 -0.000089912 3 8 0.000138474 0.000342130 0.000218661 4 16 0.000067783 0.000063118 0.000015518 5 6 -0.000251169 -0.000007190 -0.000195325 6 1 -0.000023888 0.000010035 -0.000023984 7 1 -0.000028731 -0.000016888 -0.000013571 8 1 -0.000024413 0.000002374 -0.000019671 9 1 -0.000012405 -0.000058142 0.000033790 10 1 -0.000017360 -0.000048100 -0.000039930 11 1 0.000007877 0.000034895 -0.000048186 12 7 0.000112477 -0.000212172 0.000146523 13 1 0.000012527 -0.000027486 0.000015112 14 1 0.000015506 -0.000009583 0.000018702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346772 RMS 0.000120425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000001 Magnitude of corrector gradient = 0.0007810128 Magnitude of analytic gradient = 0.0007804407 Magnitude of difference = 0.0000088787 Angle between gradients (degrees)= 0.6502 Pt222 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 100 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13386 NET REACTION COORDINATE UP TO THIS POINT = 13.38056 # OF POINTS ALONG THE PATH = 222 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021691 -0.042277 -0.578258 2 7 0 2.957384 -0.166596 0.498969 3 8 0 1.496389 -0.238648 0.701323 4 16 0 -1.525226 0.221840 -0.707754 5 6 0 -1.945012 -1.343977 0.094955 6 1 0 -2.208883 -2.051887 -0.696604 7 1 0 -1.083943 -1.728108 0.646811 8 1 0 -2.796631 -1.218219 0.767364 9 1 0 1.959786 -0.889339 -1.257674 10 1 0 1.842308 0.936444 -1.021373 11 1 0 3.196626 0.778994 0.812135 12 7 0 -1.182164 1.175618 0.683521 13 1 0 -0.180008 1.322679 0.768753 14 1 0 -1.655910 2.070089 0.616394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432269 0.000000 3 O 1.397079 1.476700 0.000000 4 S 3.559094 4.658417 3.365666 0.000000 5 C 4.228755 5.057957 3.665061 1.808962 0.000000 6 H 4.685114 5.627968 4.355580 2.374309 1.094226 7 H 3.740025 4.335031 2.979862 2.414928 1.092493 8 H 5.139044 5.855479 4.403856 2.422027 1.092339 9 H 1.087636 2.145542 2.115609 3.698978 4.157372 10 H 1.089231 2.184383 2.113807 3.456776 4.559638 11 H 1.997035 1.024427 1.984610 4.991630 5.608724 12 N 3.652403 4.355623 3.029045 1.721345 2.697537 13 H 2.919764 3.483382 2.291854 2.280687 3.268072 14 H 4.406137 5.128258 3.908257 2.277382 3.465736 6 7 8 9 10 6 H 0.000000 7 H 1.781877 0.000000 8 H 1.784278 1.791039 0.000000 9 H 4.363956 3.687123 5.180004 0.000000 10 H 5.044576 4.294837 5.418663 1.844756 0.000000 11 H 6.285674 4.963482 6.317435 2.932101 2.284889 12 N 3.657278 2.905619 2.888597 4.231327 3.480129 13 H 4.201345 3.184222 3.647312 3.684854 2.728276 14 H 4.361241 3.841143 3.483821 5.034243 4.025539 11 12 13 14 11 H 0.000000 12 N 4.398596 0.000000 13 H 3.420399 1.016468 0.000000 14 H 5.025172 1.014406 1.661362 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0477218 1.1914274 1.1292421 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3242704507 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3194452513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.021691 -0.042277 -0.578258 2 N 2 1.830 1.100 2.957384 -0.166596 0.498969 3 O 3 1.750 1.100 1.496389 -0.238648 0.701323 4 S 4 2.018 1.100 -1.525226 0.221840 -0.707754 5 C 5 1.925 1.100 -1.945012 -1.343977 0.094955 6 H 6 1.443 1.100 -2.208883 -2.051887 -0.696604 7 H 7 1.443 1.100 -1.083943 -1.728108 0.646811 8 H 8 1.443 1.100 -2.796631 -1.218219 0.767364 9 H 9 1.443 1.100 1.959786 -0.889339 -1.257674 10 H 10 1.443 1.100 1.842308 0.936444 -1.021373 11 H 11 1.443 1.100 3.196626 0.778994 0.812135 12 N 12 1.830 1.100 -1.182164 1.175618 0.683521 13 H 13 1.443 1.100 -0.180008 1.322679 0.768753 14 H 14 1.443 1.100 -1.655910 2.070089 0.616394 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00666 SCF Done: E(RwB97XD) = -663.725496900 A.U. after 10 cycles Convg = 0.8066D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066582 -0.000353188 0.000061324 2 7 0.000052770 0.000371939 -0.000142175 3 8 0.000180676 0.000344085 0.000116230 4 16 0.000068296 0.000043158 0.000030848 5 6 -0.000245581 0.000000965 -0.000188329 6 1 -0.000021282 0.000015829 -0.000022044 7 1 -0.000032514 -0.000005417 -0.000022700 8 1 -0.000026009 0.000006885 -0.000019289 9 1 0.000004275 0.000012780 0.000098212 10 1 -0.000006529 -0.000122425 0.000010044 11 1 -0.000036268 -0.000068132 -0.000084605 12 7 0.000106236 -0.000196476 0.000133917 13 1 0.000000291 -0.000029739 0.000009951 14 1 0.000022221 -0.000020266 0.000018616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371939 RMS 0.000126688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt223 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.021742 -0.042299 -0.578133 2 7 0 2.957409 -0.166482 0.498925 3 8 0 1.496425 -0.238769 0.701269 4 16 0 -1.525227 0.221827 -0.707757 5 6 0 -1.945090 -1.343899 0.094971 6 1 0 -2.208945 -2.051811 -0.696580 7 1 0 -1.084022 -1.727993 0.646821 8 1 0 -2.796723 -1.218087 0.767357 9 1 0 1.960088 -0.889240 -1.257512 10 1 0 1.842175 0.936304 -1.021128 11 1 0 3.196376 0.778997 0.812156 12 7 0 -1.182182 1.175613 0.683489 13 1 0 -0.180035 1.322651 0.768718 14 1 0 -1.655912 2.070076 0.616370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432113 0.000000 3 O 1.396935 1.476700 0.000000 4 S 3.559150 4.658421 3.365692 0.000000 5 C 4.228828 5.058062 3.665097 1.808911 0.000000 6 H 4.685177 5.628047 4.355557 2.374243 1.094218 7 H 3.740033 4.335130 2.979842 2.414818 1.092477 8 H 5.139107 5.855592 4.403924 2.421986 1.092341 9 H 1.087505 2.145250 2.115401 3.699206 4.157685 10 H 1.089107 2.184135 2.113526 3.456599 4.559428 11 H 1.996797 1.024280 1.984433 4.991403 5.608539 12 N 3.652414 4.355628 3.029146 1.721323 2.697466 13 H 2.919746 3.483369 2.291964 2.280643 3.268004 14 H 4.406144 5.128228 3.908350 2.277370 3.465647 6 7 8 9 10 6 H 0.000000 7 H 1.781864 0.000000 8 H 1.784290 1.791055 0.000000 9 H 4.364294 3.687357 5.180298 0.000000 10 H 5.044377 4.294551 5.418437 1.844557 0.000000 11 H 6.285480 4.963279 6.317245 2.931714 2.284631 12 N 3.657198 2.905496 2.888525 4.231426 3.479903 13 H 4.201259 3.184099 3.647247 3.684861 2.728030 14 H 4.361151 3.841005 3.483714 5.034327 4.025352 11 12 13 14 11 H 0.000000 12 N 4.398366 0.000000 13 H 3.420174 1.016456 0.000000 14 H 5.024929 1.014392 1.661346 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0481726 1.1914108 1.1292263 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3316496953 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3268246361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.021742 -0.042299 -0.578133 2 N 2 1.830 1.100 2.957409 -0.166482 0.498925 3 O 3 1.750 1.100 1.496425 -0.238769 0.701269 4 S 4 2.018 1.100 -1.525227 0.221827 -0.707757 5 C 5 1.925 1.100 -1.945090 -1.343899 0.094971 6 H 6 1.443 1.100 -2.208945 -2.051811 -0.696580 7 H 7 1.443 1.100 -1.084022 -1.727993 0.646821 8 H 8 1.443 1.100 -2.796723 -1.218087 0.767357 9 H 9 1.443 1.100 1.960088 -0.889240 -1.257512 10 H 10 1.443 1.100 1.842175 0.936304 -1.021128 11 H 11 1.443 1.100 3.196376 0.778997 0.812156 12 N 12 1.830 1.100 -1.182182 1.175613 0.683489 13 H 13 1.443 1.100 -0.180035 1.322651 0.768718 14 H 14 1.443 1.100 -1.655912 2.070076 0.616370 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00666 SCF Done: E(RwB97XD) = -663.725496987 A.U. after 7 cycles Convg = 0.5738D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077390 -0.000335342 -0.000011684 2 7 0.000086535 0.000275802 -0.000088117 3 8 0.000140513 0.000312911 0.000210534 4 16 0.000066150 0.000057713 0.000013045 5 6 -0.000251564 -0.000002872 -0.000186709 6 1 -0.000024104 0.000009489 -0.000023344 7 1 -0.000028993 -0.000015116 -0.000013174 8 1 -0.000023647 0.000003603 -0.000019738 9 1 -0.000009837 -0.000056586 0.000033523 10 1 -0.000016746 -0.000046486 -0.000038286 11 1 0.000004457 0.000035158 -0.000047404 12 7 0.000108736 -0.000202797 0.000139780 13 1 0.000009226 -0.000026200 0.000014153 14 1 0.000016663 -0.000009276 0.000017423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335342 RMS 0.000116219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000011 Magnitude of corrector gradient = 0.0007523944 Magnitude of analytic gradient = 0.0007531878 Magnitude of difference = 0.0000027725 Angle between gradients (degrees)= 0.2022 Pt223 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 101 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13387 NET REACTION COORDINATE UP TO THIS POINT = 13.51443 # OF POINTS ALONG THE PATH = 223 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.019830 -0.050642 -0.578436 2 7 0 2.959259 -0.160526 0.497094 3 8 0 1.499065 -0.233027 0.705162 4 16 0 -1.524614 0.222363 -0.707643 5 6 0 -1.951357 -1.343974 0.090376 6 1 0 -2.216125 -2.049011 -0.703455 7 1 0 -1.092687 -1.732458 0.642954 8 1 0 -2.803806 -1.216993 0.761515 9 1 0 1.957270 -0.905771 -1.247655 10 1 0 1.837180 0.922516 -1.032320 11 1 0 3.197595 0.789164 0.798370 12 7 0 -1.179868 1.171342 0.686433 13 1 0 -0.177258 1.314910 0.772888 14 1 0 -1.650945 2.067377 0.621464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432260 0.000000 3 O 1.397170 1.476725 0.000000 4 S 3.557289 4.658661 3.368387 0.000000 5 C 4.229697 5.067556 3.676626 1.808965 0.000000 6 H 4.685341 5.638466 4.368597 2.374309 1.094233 7 H 3.742734 4.348622 2.994886 2.414952 1.092509 8 H 5.140360 5.865063 4.414302 2.422086 1.092346 9 H 1.087664 2.145582 2.115663 3.699705 4.154481 10 H 1.089224 2.184297 2.113869 3.449245 4.555264 11 H 1.996998 1.024442 1.984582 4.988847 5.618117 12 N 3.651192 4.352252 3.024778 1.721295 2.697646 13 H 2.918562 3.477171 2.282708 2.280569 3.268472 14 H 4.404583 5.121816 3.901464 2.277402 3.465489 6 7 8 9 10 6 H 0.000000 7 H 1.781891 0.000000 8 H 1.784309 1.791002 0.000000 9 H 4.361236 3.682397 5.177013 0.000000 10 H 5.036607 4.294129 5.416095 1.844837 0.000000 11 H 6.294369 4.978880 6.327941 2.932137 2.284719 12 N 3.657361 2.905433 2.889110 4.230453 3.481178 13 H 4.201491 3.184547 3.648207 3.683779 2.733260 14 H 4.361134 3.840684 3.483645 5.035120 4.026502 11 12 13 14 11 H 0.000000 12 N 4.395540 0.000000 13 H 3.415654 1.016520 0.000000 14 H 5.017316 1.014403 1.661592 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0544097 1.1903156 1.1284607 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3037504201 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.2989301349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.019830 -0.050642 -0.578436 2 N 2 1.830 1.100 2.959259 -0.160526 0.497094 3 O 3 1.750 1.100 1.499065 -0.233027 0.705162 4 S 4 2.018 1.100 -1.524614 0.222363 -0.707643 5 C 5 1.925 1.100 -1.951357 -1.343974 0.090376 6 H 6 1.443 1.100 -2.216125 -2.049011 -0.703455 7 H 7 1.443 1.100 -1.092687 -1.732458 0.642954 8 H 8 1.443 1.100 -2.803806 -1.216993 0.761515 9 H 9 1.443 1.100 1.957270 -0.905771 -1.247655 10 H 10 1.443 1.100 1.837180 0.922516 -1.032320 11 H 11 1.443 1.100 3.197595 0.789164 0.798370 12 N 12 1.830 1.100 -1.179868 1.171342 0.686433 13 H 13 1.443 1.100 -0.177258 1.314910 0.772888 14 H 14 1.443 1.100 -1.650945 2.067377 0.621464 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00666 SCF Done: E(RwB97XD) = -663.725528249 A.U. after 10 cycles Convg = 0.8054D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072142 -0.000345290 0.000072186 2 7 0.000048841 0.000385506 -0.000125458 3 8 0.000197539 0.000309163 0.000072920 4 16 0.000065201 0.000045303 0.000026466 5 6 -0.000242449 0.000002354 -0.000179540 6 1 -0.000020146 0.000018008 -0.000015306 7 1 -0.000035234 -0.000003194 -0.000021609 8 1 -0.000021182 0.000005762 -0.000021650 9 1 0.000004327 0.000033490 0.000111371 10 1 -0.000008328 -0.000135710 0.000015927 11 1 -0.000035903 -0.000079384 -0.000087109 12 7 0.000101530 -0.000191445 0.000125947 13 1 -0.000004981 -0.000024040 0.000009284 14 1 0.000022927 -0.000020525 0.000016571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385506 RMS 0.000124418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt224 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.019852 -0.050674 -0.578300 2 7 0 2.959291 -0.160408 0.497049 3 8 0 1.499124 -0.233181 0.705088 4 16 0 -1.524611 0.222357 -0.707650 5 6 0 -1.951423 -1.343897 0.090389 6 1 0 -2.216152 -2.048954 -0.703414 7 1 0 -1.092773 -1.732320 0.642998 8 1 0 -2.803898 -1.216869 0.761478 9 1 0 1.957535 -0.905655 -1.247465 10 1 0 1.836967 0.922332 -1.032070 11 1 0 3.197361 0.789165 0.798363 12 7 0 -1.179910 1.171335 0.686408 13 1 0 -0.177328 1.314993 0.772829 14 1 0 -1.651036 2.067329 0.621465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432117 0.000000 3 O 1.396979 1.476707 0.000000 4 S 3.557316 4.658667 3.368429 0.000000 5 C 4.229728 5.067655 3.676658 1.808918 0.000000 6 H 4.685350 5.638522 4.368544 2.374258 1.094216 7 H 3.742718 4.348727 2.994862 2.414849 1.092487 8 H 5.140387 5.865184 4.414387 2.422041 1.092342 9 H 1.087501 2.145282 2.115378 3.699885 4.154739 10 H 1.089080 2.184065 2.113544 3.448974 4.554954 11 H 1.996761 1.024283 1.984415 4.988623 5.617932 12 N 3.651201 4.352284 3.024936 1.721271 2.697566 13 H 2.918595 3.477246 2.282964 2.280536 3.268461 14 H 4.404633 5.121855 3.901646 2.277377 3.465362 6 7 8 9 10 6 H 0.000000 7 H 1.781871 0.000000 8 H 1.784298 1.790998 0.000000 9 H 4.361512 3.682608 5.177253 0.000000 10 H 5.036302 4.293764 5.415776 1.844579 0.000000 11 H 6.294154 4.978682 6.327768 2.931722 2.284490 12 N 3.657276 2.905287 2.889030 4.230522 3.480908 13 H 4.201457 3.184496 3.648195 3.683817 2.732989 14 H 4.361014 3.840501 3.483482 5.035208 4.026334 11 12 13 14 11 H 0.000000 12 N 4.395349 0.000000 13 H 3.415505 1.016503 0.000000 14 H 5.017166 1.014387 1.661546 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0548694 1.1903005 1.1284443 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.3119659753 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.3071458206 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.019852 -0.050674 -0.578300 2 N 2 1.830 1.100 2.959291 -0.160408 0.497049 3 O 3 1.750 1.100 1.499124 -0.233181 0.705088 4 S 4 2.018 1.100 -1.524611 0.222357 -0.707650 5 C 5 1.925 1.100 -1.951423 -1.343897 0.090389 6 H 6 1.443 1.100 -2.216152 -2.048954 -0.703414 7 H 7 1.443 1.100 -1.092773 -1.732320 0.642998 8 H 8 1.443 1.100 -2.803898 -1.216869 0.761478 9 H 9 1.443 1.100 1.957535 -0.905655 -1.247465 10 H 10 1.443 1.100 1.836967 0.922332 -1.032070 11 H 11 1.443 1.100 3.197361 0.789165 0.798363 12 N 12 1.830 1.100 -1.179910 1.171335 0.686408 13 H 13 1.443 1.100 -0.177328 1.314993 0.772829 14 H 14 1.443 1.100 -1.651036 2.067329 0.621465 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00666 SCF Done: E(RwB97XD) = -663.725528356 A.U. after 7 cycles Convg = 0.6305D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071749 -0.000325625 -0.000005937 2 7 0.000086034 0.000278725 -0.000084916 3 8 0.000141578 0.000280765 0.000199300 4 16 0.000063807 0.000055809 0.000009665 5 6 -0.000247548 0.000002125 -0.000177405 6 1 -0.000022967 0.000009071 -0.000021839 7 1 -0.000028038 -0.000013642 -0.000011778 8 1 -0.000022962 0.000004152 -0.000018952 9 1 -0.000007467 -0.000054610 0.000033108 10 1 -0.000017511 -0.000045771 -0.000036154 11 1 0.000002460 0.000034937 -0.000046114 12 7 0.000100287 -0.000193093 0.000131516 13 1 0.000009116 -0.000024217 0.000013165 14 1 0.000014959 -0.000008627 0.000016340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325625 RMS 0.000111536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000001 Magnitude of corrector gradient = 0.0007216891 Magnitude of analytic gradient = 0.0007228336 Magnitude of difference = 0.0000054670 Angle between gradients (degrees)= 0.4241 Pt224 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 102 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13386 NET REACTION COORDINATE UP TO THIS POINT = 13.64829 # OF POINTS ALONG THE PATH = 224 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.017991 -0.059151 -0.578460 2 7 0 2.961211 -0.154145 0.495206 3 8 0 1.501881 -0.227825 0.708907 4 16 0 -1.524006 0.222902 -0.707562 5 6 0 -1.957751 -1.343852 0.085863 6 1 0 -2.223267 -2.046130 -0.710153 7 1 0 -1.101532 -1.736517 0.639315 8 1 0 -2.811110 -1.215601 0.755601 9 1 0 1.955272 -0.922208 -1.237388 10 1 0 1.831515 0.908193 -1.043036 11 1 0 3.198098 0.799604 0.784566 12 7 0 -1.177709 1.167138 0.689282 13 1 0 -0.174702 1.307498 0.776880 14 1 0 -1.646295 2.064627 0.626486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432287 0.000000 3 O 1.397188 1.476733 0.000000 4 S 3.555553 4.658968 3.371280 0.000000 5 C 4.230639 5.077318 3.688191 1.808971 0.000000 6 H 4.685477 5.649010 4.381403 2.374338 1.094228 7 H 3.745391 4.362402 3.009776 2.414930 1.092523 8 H 5.141722 5.874877 4.424903 2.422142 1.092345 9 H 1.087652 2.145627 2.115607 3.700995 4.152171 10 H 1.089201 2.184253 2.113883 3.441175 4.550237 11 H 1.996986 1.024442 1.984562 4.985709 5.627199 12 N 3.650130 4.349035 3.021011 1.721242 2.697712 13 H 2.917632 3.471266 2.274372 2.280469 3.269010 14 H 4.403331 5.115593 3.895272 2.277408 3.465113 6 7 8 9 10 6 H 0.000000 7 H 1.781913 0.000000 8 H 1.784313 1.790958 0.000000 9 H 4.359056 3.678201 5.174599 0.000000 10 H 5.027932 4.292734 5.412906 1.844846 0.000000 11 H 6.302665 4.993979 6.338175 2.932158 2.284616 12 N 3.657417 2.905084 2.889609 4.230010 3.481868 13 H 4.201751 3.184960 3.649264 3.683158 2.737964 14 H 4.360943 3.840004 3.483296 5.036516 4.027382 11 12 13 14 11 H 0.000000 12 N 4.392249 0.000000 13 H 3.410835 1.016562 0.000000 14 H 5.009333 1.014398 1.661761 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0610959 1.1891622 1.1275994 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.2806196142 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.2758041476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.017991 -0.059151 -0.578460 2 N 2 1.830 1.100 2.961211 -0.154145 0.495206 3 O 3 1.750 1.100 1.501881 -0.227825 0.708907 4 S 4 2.018 1.100 -1.524006 0.222902 -0.707562 5 C 5 1.925 1.100 -1.957751 -1.343852 0.085863 6 H 6 1.443 1.100 -2.223267 -2.046130 -0.710153 7 H 7 1.443 1.100 -1.101532 -1.736517 0.639315 8 H 8 1.443 1.100 -2.811110 -1.215601 0.755601 9 H 9 1.443 1.100 1.955272 -0.922208 -1.237388 10 H 10 1.443 1.100 1.831515 0.908193 -1.043036 11 H 11 1.443 1.100 3.198098 0.799604 0.784566 12 N 12 1.830 1.100 -1.177709 1.167138 0.689282 13 H 13 1.443 1.100 -0.174702 1.307498 0.776880 14 H 14 1.443 1.100 -1.646295 2.064627 0.626486 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00666 SCF Done: E(RwB97XD) = -663.725558383 A.U. after 10 cycles Convg = 0.8131D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054843 -0.000328990 0.000079141 2 7 0.000041618 0.000380581 -0.000133320 3 8 0.000198973 0.000274930 0.000074314 4 16 0.000061597 0.000044828 0.000021609 5 6 -0.000231019 0.000008981 -0.000167983 6 1 -0.000018260 0.000015788 -0.000015495 7 1 -0.000038636 -0.000006909 -0.000019744 8 1 -0.000020963 0.000006550 -0.000020043 9 1 0.000008317 0.000030690 0.000104511 10 1 -0.000012570 -0.000132484 0.000019612 11 1 -0.000038267 -0.000076899 -0.000084805 12 7 0.000093129 -0.000178632 0.000118437 13 1 -0.000009141 -0.000019120 0.000007919 14 1 0.000020066 -0.000019314 0.000015846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380581 RMS 0.000119011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt225 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018015 -0.059168 -0.578325 2 7 0 2.961255 -0.154017 0.495127 3 8 0 1.501969 -0.228026 0.708856 4 16 0 -1.523992 0.222893 -0.707563 5 6 0 -1.957834 -1.343780 0.085873 6 1 0 -2.223312 -2.046059 -0.710138 7 1 0 -1.101690 -1.736462 0.639385 8 1 0 -2.811242 -1.215469 0.755533 9 1 0 1.955568 -0.922065 -1.237236 10 1 0 1.831213 0.908031 -1.042739 11 1 0 3.197857 0.799616 0.784547 12 7 0 -1.177783 1.167159 0.689252 13 1 0 -0.174824 1.307749 0.776770 14 1 0 -1.646540 2.064546 0.626525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432130 0.000000 3 O 1.397015 1.476710 0.000000 4 S 3.555569 4.658967 3.371352 0.000000 5 C 4.230693 5.077447 3.688259 1.808929 0.000000 6 H 4.685506 5.649091 4.381382 2.374279 1.094216 7 H 3.745489 4.362621 3.009857 2.414887 1.092501 8 H 5.141782 5.875050 4.425043 2.422095 1.092342 9 H 1.087499 2.145317 2.115352 3.701192 4.152491 10 H 1.089059 2.184027 2.113554 3.440807 4.549868 11 H 1.996737 1.024285 1.984393 4.985465 5.627029 12 N 3.650171 4.349117 3.021257 1.721218 2.697659 13 H 2.917754 3.471466 2.274830 2.280441 3.269109 14 H 4.403497 5.115766 3.895610 2.277387 3.464952 6 7 8 9 10 6 H 0.000000 7 H 1.781881 0.000000 8 H 1.784302 1.790947 0.000000 9 H 4.359385 3.678556 5.174910 0.000000 10 H 5.027568 4.292412 5.412524 1.844599 0.000000 11 H 6.302462 4.993883 6.338034 2.931736 2.284392 12 N 3.657348 2.905045 2.889549 4.230141 3.481521 13 H 4.201812 3.185149 3.649353 3.683322 2.737621 14 H 4.360781 3.839881 3.483054 5.036728 4.027249 11 12 13 14 11 H 0.000000 12 N 4.392083 0.000000 13 H 3.410754 1.016538 0.000000 14 H 5.009312 1.014383 1.661705 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0614655 1.1891360 1.1275691 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.2874290496 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.2826137685 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.018015 -0.059168 -0.578325 2 N 2 1.830 1.100 2.961255 -0.154017 0.495127 3 O 3 1.750 1.100 1.501969 -0.228026 0.708856 4 S 4 2.018 1.100 -1.523992 0.222893 -0.707563 5 C 5 1.925 1.100 -1.957834 -1.343780 0.085873 6 H 6 1.443 1.100 -2.223312 -2.046059 -0.710138 7 H 7 1.443 1.100 -1.101690 -1.736462 0.639385 8 H 8 1.443 1.100 -2.811242 -1.215469 0.755533 9 H 9 1.443 1.100 1.955568 -0.922065 -1.237236 10 H 10 1.443 1.100 1.831213 0.908031 -1.042739 11 H 11 1.443 1.100 3.197857 0.799616 0.784547 12 N 12 1.830 1.100 -1.177783 1.167159 0.689252 13 H 13 1.443 1.100 -0.174824 1.307749 0.776770 14 H 14 1.443 1.100 -1.646540 2.064546 0.626525 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00666 SCF Done: E(RwB97XD) = -663.725558491 A.U. after 7 cycles Convg = 0.7732D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066441 -0.000315751 0.000000094 2 7 0.000086397 0.000280772 -0.000085940 3 8 0.000144906 0.000246600 0.000191691 4 16 0.000062730 0.000053229 0.000008502 5 6 -0.000241473 0.000005888 -0.000168186 6 1 -0.000021646 0.000008854 -0.000020339 7 1 -0.000027692 -0.000012274 -0.000010869 8 1 -0.000022098 0.000004573 -0.000018293 9 1 -0.000005047 -0.000052882 0.000031781 10 1 -0.000019044 -0.000044568 -0.000033935 11 1 0.000000478 0.000035128 -0.000044734 12 7 0.000087155 -0.000180461 0.000122742 13 1 0.000009844 -0.000021526 0.000012163 14 1 0.000011932 -0.000007584 0.000015325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315751 RMS 0.000106860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000019 Magnitude of corrector gradient = 0.0006912894 Magnitude of analytic gradient = 0.0006925320 Magnitude of difference = 0.0000092915 Angle between gradients (degrees)= 0.7625 Pt225 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 103 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13385 NET REACTION COORDINATE UP TO THIS POINT = 13.78214 # OF POINTS ALONG THE PATH = 225 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.016165 -0.067754 -0.578333 2 7 0 2.963286 -0.147417 0.493183 3 8 0 1.504915 -0.223150 0.712661 4 16 0 -1.523378 0.223441 -0.707490 5 6 0 -1.964215 -1.343627 0.081421 6 1 0 -2.230343 -2.043208 -0.716760 7 1 0 -1.110584 -1.740469 0.635919 8 1 0 -2.818594 -1.214033 0.749598 9 1 0 1.953855 -0.938580 -1.226991 10 1 0 1.825099 0.893575 -1.053380 11 1 0 3.198107 0.810361 0.770682 12 7 0 -1.175786 1.163095 0.692048 13 1 0 -0.172467 1.300751 0.780664 14 1 0 -1.642284 2.061820 0.631490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432316 0.000000 3 O 1.397208 1.476737 0.000000 4 S 3.553849 4.659324 3.374438 0.000000 5 C 4.231614 5.087310 3.699837 1.808984 0.000000 6 H 4.685554 5.659661 4.394088 2.374360 1.094226 7 H 3.748192 4.376597 3.024728 2.414973 1.092538 8 H 5.143176 5.885028 4.435758 2.422195 1.092346 9 H 1.087648 2.145667 2.115570 3.702880 4.150575 10 H 1.089187 2.184260 2.113881 3.432348 4.544419 11 H 1.996976 1.024444 1.984542 4.982157 5.635983 12 N 3.649303 4.346137 3.017989 1.721185 2.697803 13 H 2.917155 3.465946 2.267270 2.280386 3.269868 14 H 4.402614 5.109906 3.890057 2.277420 3.464576 6 7 8 9 10 6 H 0.000000 7 H 1.781924 0.000000 8 H 1.784314 1.790910 0.000000 9 H 4.357528 3.674812 5.172915 0.000000 10 H 5.018428 4.290706 5.408940 1.844861 0.000000 11 H 6.310579 5.008963 6.348174 2.932176 2.284574 12 N 3.657487 2.904839 2.890133 4.230178 3.482021 13 H 4.202285 3.185912 3.650629 3.683277 2.742222 14 H 4.360602 3.839288 3.482652 5.038707 4.028192 11 12 13 14 11 H 0.000000 12 N 4.388797 0.000000 13 H 3.406076 1.016587 0.000000 14 H 5.001491 1.014394 1.661879 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0675057 1.1879393 1.1266236 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.2504976438 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.2456869560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.016165 -0.067754 -0.578333 2 N 2 1.830 1.100 2.963286 -0.147417 0.493183 3 O 3 1.750 1.100 1.504915 -0.223150 0.712661 4 S 4 2.018 1.100 -1.523378 0.223441 -0.707490 5 C 5 1.925 1.100 -1.964215 -1.343627 0.081421 6 H 6 1.443 1.100 -2.230343 -2.043208 -0.716760 7 H 7 1.443 1.100 -1.110584 -1.740469 0.635919 8 H 8 1.443 1.100 -2.818594 -1.214033 0.749598 9 H 9 1.443 1.100 1.953855 -0.938580 -1.226991 10 H 10 1.443 1.100 1.825099 0.893575 -1.053380 11 H 11 1.443 1.100 3.198107 0.810361 0.770682 12 N 12 1.830 1.100 -1.175786 1.163095 0.692048 13 H 13 1.443 1.100 -0.172467 1.300751 0.780664 14 H 14 1.443 1.100 -1.642284 2.061820 0.631490 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.725587418 A.U. after 10 cycles Convg = 0.8166D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043229 -0.000309423 0.000087904 2 7 0.000036558 0.000380463 -0.000143791 3 8 0.000209396 0.000240438 0.000075024 4 16 0.000062679 0.000041848 0.000021359 5 6 -0.000222082 0.000012132 -0.000158434 6 1 -0.000017251 0.000015176 -0.000014425 7 1 -0.000045024 -0.000009133 -0.000019891 8 1 -0.000019850 0.000006994 -0.000019777 9 1 0.000010890 0.000031154 0.000099857 10 1 -0.000018584 -0.000132513 0.000023884 11 1 -0.000040736 -0.000078590 -0.000083359 12 7 0.000076852 -0.000163053 0.000109711 13 1 -0.000005664 -0.000017566 0.000006990 14 1 0.000016044 -0.000017927 0.000014948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380463 RMS 0.000114872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt226 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.016170 -0.067706 -0.578189 2 7 0 2.963349 -0.147294 0.493053 3 8 0 1.505046 -0.223405 0.712638 4 16 0 -1.523347 0.223419 -0.707482 5 6 0 -1.964350 -1.343563 0.081421 6 1 0 -2.230484 -2.043102 -0.716781 7 1 0 -1.110853 -1.740530 0.635984 8 1 0 -2.818783 -1.213874 0.749507 9 1 0 1.954130 -0.938323 -1.226902 10 1 0 1.824670 0.893499 -1.052980 11 1 0 3.197886 0.810344 0.770681 12 7 0 -1.175882 1.163140 0.692009 13 1 0 -0.172611 1.301028 0.780570 14 1 0 -1.642570 2.061754 0.631504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432146 0.000000 3 O 1.397042 1.476705 0.000000 4 S 3.553821 4.659308 3.374545 0.000000 5 C 4.231717 5.087506 3.699986 1.808945 0.000000 6 H 4.685666 5.659831 4.394169 2.374289 1.094216 7 H 3.748443 4.376980 3.024975 2.414984 1.092511 8 H 5.143272 5.885271 4.435976 2.422144 1.092343 9 H 1.087498 2.145342 2.115325 3.703011 4.150953 10 H 1.089042 2.184046 2.113538 3.431850 4.544005 11 H 1.996716 1.024283 1.984368 4.981916 5.635874 12 N 3.649326 4.346269 3.018329 1.721157 2.697788 13 H 2.917262 3.466200 2.267828 2.280357 3.270015 14 H 4.402764 5.110142 3.890503 2.277404 3.464435 6 7 8 9 10 6 H 0.000000 7 H 1.781880 0.000000 8 H 1.784297 1.790888 0.000000 9 H 4.357953 3.675323 5.173279 0.000000 10 H 5.018060 4.290455 5.408478 1.844608 0.000000 11 H 6.310459 5.009026 6.348088 2.931740 2.284376 12 N 3.657440 2.904939 2.890091 4.230289 3.481524 13 H 4.202393 3.186264 3.650743 3.683431 2.741736 14 H 4.360430 3.839284 3.482404 5.038887 4.027910 11 12 13 14 11 H 0.000000 12 N 4.388679 0.000000 13 H 3.406041 1.016568 0.000000 14 H 5.001541 1.014379 1.661838 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0678358 1.1879008 1.1265793 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.2564478111 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.2516373356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.016170 -0.067706 -0.578189 2 N 2 1.830 1.100 2.963349 -0.147294 0.493053 3 O 3 1.750 1.100 1.505046 -0.223405 0.712638 4 S 4 2.018 1.100 -1.523347 0.223419 -0.707482 5 C 5 1.925 1.100 -1.964350 -1.343563 0.081421 6 H 6 1.443 1.100 -2.230484 -2.043102 -0.716781 7 H 7 1.443 1.100 -1.110853 -1.740530 0.635984 8 H 8 1.443 1.100 -2.818783 -1.213874 0.749507 9 H 9 1.443 1.100 1.954130 -0.938323 -1.226902 10 H 10 1.443 1.100 1.824670 0.893499 -1.052980 11 H 11 1.443 1.100 3.197886 0.810344 0.770681 12 N 12 1.830 1.100 -1.175882 1.163140 0.692009 13 H 13 1.443 1.100 -0.172611 1.301028 0.780570 14 H 14 1.443 1.100 -1.642570 2.061754 0.631504 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.725587537 A.U. after 7 cycles Convg = 0.9245D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065085 -0.000302931 0.000006313 2 7 0.000089026 0.000282117 -0.000092571 3 8 0.000153501 0.000211374 0.000191146 4 16 0.000065357 0.000048253 0.000008446 5 6 -0.000239200 0.000008803 -0.000160858 6 1 -0.000020692 0.000009109 -0.000018857 7 1 -0.000028726 -0.000011193 -0.000010618 8 1 -0.000021415 0.000005179 -0.000017797 9 1 -0.000003206 -0.000052158 0.000029126 10 1 -0.000021770 -0.000042082 -0.000031949 11 1 -0.000001081 0.000037286 -0.000043070 12 7 0.000074266 -0.000167850 0.000115111 13 1 0.000009516 -0.000019315 0.000011478 14 1 0.000009508 -0.000006592 0.000014099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302931 RMS 0.000103215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000053 Magnitude of corrector gradient = 0.0006685055 Magnitude of analytic gradient = 0.0006689083 Magnitude of difference = 0.0000153626 Angle between gradients (degrees)= 1.3159 Pt226 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.016146 -0.067689 -0.578171 2 7 0 2.963401 -0.147202 0.493006 3 8 0 1.505122 -0.223587 0.712669 4 16 0 -1.523332 0.223414 -0.707486 5 6 0 -1.964397 -1.343533 0.081441 6 1 0 -2.230507 -2.043096 -0.716745 7 1 0 -1.110930 -1.740496 0.636049 8 1 0 -2.818847 -1.213807 0.749497 9 1 0 1.954235 -0.938267 -1.226951 10 1 0 1.824438 0.893519 -1.052877 11 1 0 3.197779 0.810465 0.770683 12 7 0 -1.175955 1.163188 0.691986 13 1 0 -0.172696 1.301181 0.780543 14 1 0 -1.642733 2.061755 0.631467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432143 0.000000 3 O 1.397039 1.476708 0.000000 4 S 3.553782 4.659325 3.374638 0.000000 5 C 4.231736 5.087612 3.700039 1.808941 0.000000 6 H 4.685670 5.659912 4.394174 2.374289 1.094214 7 H 3.748495 4.377125 3.024998 2.414975 1.092509 8 H 5.143291 5.885391 4.436056 2.422140 1.092342 9 H 1.087499 2.145333 2.115325 3.703082 4.151121 10 H 1.089045 2.184053 2.113538 3.431603 4.543826 11 H 1.996701 1.024286 1.984368 4.981817 5.635852 12 N 3.649365 4.346376 3.018566 1.721154 2.697788 13 H 2.917352 3.466352 2.268170 2.280357 3.270084 14 H 4.402858 5.110297 3.890806 2.277400 3.464388 6 7 8 9 10 6 H 0.000000 7 H 1.781874 0.000000 8 H 1.784301 1.790880 0.000000 9 H 4.358099 3.675538 5.173449 0.000000 10 H 5.017895 4.290325 5.408277 1.844610 0.000000 11 H 6.310431 5.009042 6.348063 2.931724 2.284367 12 N 3.657439 2.904951 2.890070 4.230428 3.481325 13 H 4.202457 3.186371 3.650786 3.683612 2.741562 14 H 4.360385 3.839264 3.482309 5.039050 4.027787 11 12 13 14 11 H 0.000000 12 N 4.388639 0.000000 13 H 3.406025 1.016569 0.000000 14 H 5.001567 1.014380 1.661838 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0677692 1.1878722 1.1265521 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.2546216034 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.2498110752 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.016146 -0.067689 -0.578171 2 N 2 1.830 1.100 2.963401 -0.147202 0.493006 3 O 3 1.750 1.100 1.505122 -0.223587 0.712669 4 S 4 2.018 1.100 -1.523332 0.223414 -0.707486 5 C 5 1.925 1.100 -1.964397 -1.343533 0.081441 6 H 6 1.443 1.100 -2.230507 -2.043096 -0.716745 7 H 7 1.443 1.100 -1.110930 -1.740496 0.636049 8 H 8 1.443 1.100 -2.818847 -1.213807 0.749497 9 H 9 1.443 1.100 1.954235 -0.938267 -1.226951 10 H 10 1.443 1.100 1.824438 0.893519 -1.052877 11 H 11 1.443 1.100 3.197779 0.810465 0.770683 12 N 12 1.830 1.100 -1.175955 1.163188 0.691986 13 H 13 1.443 1.100 -0.172696 1.301181 0.780543 14 H 14 1.443 1.100 -1.642733 2.061755 0.631467 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.725587537 A.U. after 6 cycles Convg = 0.7293D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067514 -0.000305310 0.000002194 2 7 0.000090006 0.000287597 -0.000091046 3 8 0.000152444 0.000213093 0.000191778 4 16 0.000064130 0.000049130 0.000006208 5 6 -0.000236470 0.000008227 -0.000158238 6 1 -0.000021855 0.000008637 -0.000020080 7 1 -0.000028118 -0.000011961 -0.000010058 8 1 -0.000022837 0.000005048 -0.000018357 9 1 -0.000004216 -0.000051131 0.000029004 10 1 -0.000020693 -0.000043272 -0.000031224 11 1 -0.000000645 0.000034270 -0.000041736 12 7 0.000076284 -0.000166254 0.000114859 13 1 0.000008278 -0.000020718 0.000012021 14 1 0.000011207 -0.000007355 0.000014674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305310 RMS 0.000103524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000018 Magnitude of corrector gradient = 0.0006703239 Magnitude of analytic gradient = 0.0006709139 Magnitude of difference = 0.0000074584 Angle between gradients (degrees)= 0.6352 Pt226 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 104 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13379 NET REACTION COORDINATE UP TO THIS POINT = 13.91593 # OF POINTS ALONG THE PATH = 226 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014236 -0.076227 -0.578013 2 7 0 2.965509 -0.140373 0.490879 3 8 0 1.508245 -0.219012 0.716524 4 16 0 -1.522673 0.223919 -0.707409 5 6 0 -1.970840 -1.343309 0.077081 6 1 0 -2.237591 -2.040190 -0.723252 7 1 0 -1.120001 -1.744494 0.632754 8 1 0 -2.826306 -1.212191 0.743569 9 1 0 1.952782 -0.954536 -1.216589 10 1 0 1.817680 0.878959 -1.063083 11 1 0 3.197734 0.821324 0.756738 12 7 0 -1.174076 1.159249 0.694689 13 1 0 -0.170495 1.294495 0.784338 14 1 0 -1.638739 2.059064 0.636284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432329 0.000000 3 O 1.397227 1.476726 0.000000 4 S 3.551980 4.659655 3.377904 0.000000 5 C 4.232667 5.097629 3.711732 1.809000 0.000000 6 H 4.685753 5.670597 4.406918 2.374352 1.094227 7 H 3.751336 4.391438 3.040031 2.415126 1.092542 8 H 5.144691 5.895572 4.446961 2.422232 1.092346 9 H 1.087650 2.145675 2.115546 3.704971 4.149643 10 H 1.089177 2.184341 2.113833 3.422505 4.537767 11 H 1.996954 1.024437 1.984513 4.978239 5.644619 12 N 3.648494 4.343584 3.015780 1.721117 2.697975 13 H 2.916836 3.461140 2.261298 2.280314 3.271003 14 H 4.402069 5.104681 3.885818 2.277442 3.463977 6 7 8 9 10 6 H 0.000000 7 H 1.781908 0.000000 8 H 1.784302 1.790839 0.000000 9 H 4.356748 3.672343 5.171875 0.000000 10 H 5.008207 4.288163 5.404026 1.844863 0.000000 11 H 6.318338 5.024105 6.358020 2.932167 2.284648 12 N 3.657600 2.904907 2.890671 4.230640 3.481225 13 H 4.203075 3.187475 3.652187 3.683769 2.745628 14 H 4.360143 3.838770 3.481800 5.041225 4.028316 11 12 13 14 11 H 0.000000 12 N 4.385290 0.000000 13 H 3.401414 1.016614 0.000000 14 H 4.993794 1.014391 1.661995 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0737108 1.1866534 1.1255437 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.2146330375 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.2098269337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.014236 -0.076227 -0.578013 2 N 2 1.830 1.100 2.965509 -0.140373 0.490879 3 O 3 1.750 1.100 1.508245 -0.219012 0.716524 4 S 4 2.018 1.100 -1.522673 0.223919 -0.707409 5 C 5 1.925 1.100 -1.970840 -1.343309 0.077081 6 H 6 1.443 1.100 -2.237591 -2.040190 -0.723252 7 H 7 1.443 1.100 -1.120001 -1.744494 0.632754 8 H 8 1.443 1.100 -2.826306 -1.212191 0.743569 9 H 9 1.443 1.100 1.952782 -0.954536 -1.216589 10 H 10 1.443 1.100 1.817680 0.878959 -1.063083 11 H 11 1.443 1.100 3.197734 0.821324 0.756738 12 N 12 1.830 1.100 -1.174076 1.159249 0.694689 13 H 13 1.443 1.100 -0.170495 1.294495 0.784338 14 H 14 1.443 1.100 -1.638739 2.059064 0.636284 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.725615637 A.U. after 10 cycles Convg = 0.8181D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051529 -0.000290107 0.000088201 2 7 0.000040422 0.000383399 -0.000154699 3 8 0.000219685 0.000201450 0.000082145 4 16 0.000061156 0.000036480 0.000019583 5 6 -0.000224444 0.000014000 -0.000151881 6 1 -0.000017033 0.000015515 -0.000013148 7 1 -0.000047050 -0.000007900 -0.000019617 8 1 -0.000020278 0.000007350 -0.000019372 9 1 0.000011225 0.000032635 0.000096333 10 1 -0.000006699 -0.000132097 0.000029996 11 1 -0.000040660 -0.000074943 -0.000081017 12 7 0.000066999 -0.000150969 0.000102838 13 1 -0.000007150 -0.000016534 0.000006929 14 1 0.000015356 -0.000018280 0.000013707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383399 RMS 0.000112094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt227 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014251 -0.076139 -0.577869 2 7 0 2.965586 -0.140317 0.490737 3 8 0 1.508389 -0.219259 0.716510 4 16 0 -1.522664 0.223904 -0.707402 5 6 0 -1.971006 -1.343250 0.077053 6 1 0 -2.237753 -2.040075 -0.723318 7 1 0 -1.120311 -1.744569 0.632792 8 1 0 -2.826535 -1.212052 0.743442 9 1 0 1.952980 -0.954199 -1.216546 10 1 0 1.817463 0.878978 -1.062624 11 1 0 3.197587 0.821227 0.756745 12 7 0 -1.174171 1.159278 0.694663 13 1 0 -0.170628 1.294685 0.784288 14 1 0 -1.638959 2.059013 0.636292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432158 0.000000 3 O 1.397067 1.476695 0.000000 4 S 3.551981 4.659676 3.378046 0.000000 5 C 4.232820 5.097855 3.711934 1.808964 0.000000 6 H 4.685909 5.670780 4.407046 2.374280 1.094217 7 H 3.751644 4.391851 3.040336 2.415138 1.092513 8 H 5.144839 5.895857 4.447238 2.422188 1.092344 9 H 1.087498 2.145365 2.115303 3.705031 4.149991 10 H 1.089018 2.184051 2.113520 3.422244 4.537583 11 H 1.996683 1.024281 1.984344 4.978081 5.644581 12 N 3.648510 4.343744 3.016118 1.721093 2.697969 13 H 2.916904 3.461393 2.261795 2.280288 3.271123 14 H 4.402159 5.104906 3.886226 2.277425 3.463870 6 7 8 9 10 6 H 0.000000 7 H 1.781863 0.000000 8 H 1.784283 1.790815 0.000000 9 H 4.357138 3.672854 5.172214 0.000000 10 H 5.008071 4.288117 5.403794 1.844612 0.000000 11 H 6.318272 5.024232 6.358022 2.931734 2.284333 12 N 3.657559 2.905006 2.890656 4.230671 3.480876 13 H 4.203154 3.187775 3.652292 3.683820 2.745251 14 H 4.360001 3.838781 3.481621 5.041278 4.028108 11 12 13 14 11 H 0.000000 12 N 4.385248 0.000000 13 H 3.401440 1.016594 0.000000 14 H 4.993876 1.014376 1.661955 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0740512 1.1865942 1.1254830 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.2195097410 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.2147039741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.014251 -0.076139 -0.577869 2 N 2 1.830 1.100 2.965586 -0.140317 0.490737 3 O 3 1.750 1.100 1.508389 -0.219259 0.716510 4 S 4 2.018 1.100 -1.522664 0.223904 -0.707402 5 C 5 1.925 1.100 -1.971006 -1.343250 0.077053 6 H 6 1.443 1.100 -2.237753 -2.040075 -0.723318 7 H 7 1.443 1.100 -1.120311 -1.744569 0.632792 8 H 8 1.443 1.100 -2.826535 -1.212052 0.743442 9 H 9 1.443 1.100 1.952980 -0.954199 -1.216546 10 H 10 1.443 1.100 1.817463 0.878978 -1.062624 11 H 11 1.443 1.100 3.197587 0.821227 0.756745 12 N 12 1.830 1.100 -1.174171 1.159278 0.694663 13 H 13 1.443 1.100 -0.170628 1.294685 0.784288 14 H 14 1.443 1.100 -1.638959 2.059013 0.636292 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.725615746 A.U. after 7 cycles Convg = 0.9744D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064075 -0.000289239 0.000013673 2 7 0.000095660 0.000281093 -0.000098421 3 8 0.000165113 0.000180940 0.000191669 4 16 0.000064346 0.000042571 0.000007674 5 6 -0.000243082 0.000012581 -0.000154749 6 1 -0.000020311 0.000009327 -0.000017641 7 1 -0.000029909 -0.000010484 -0.000009997 8 1 -0.000021472 0.000005892 -0.000017558 9 1 -0.000002191 -0.000051229 0.000026624 10 1 -0.000023135 -0.000036953 -0.000031225 11 1 -0.000001919 0.000037885 -0.000041771 12 7 0.000064409 -0.000158069 0.000108074 13 1 0.000008177 -0.000017884 0.000010672 14 1 0.000008388 -0.000006429 0.000012977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289239 RMS 0.000100648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000082 Magnitude of corrector gradient = 0.0006519097 Magnitude of analytic gradient = 0.0006522720 Magnitude of difference = 0.0000193968 Angle between gradients (degrees)= 1.7041 Pt227 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014246 -0.076093 -0.577846 2 7 0 2.965656 -0.140256 0.490692 3 8 0 1.508482 -0.219409 0.716550 4 16 0 -1.522663 0.223892 -0.707408 5 6 0 -1.971075 -1.343218 0.077083 6 1 0 -2.237791 -2.040075 -0.723264 7 1 0 -1.120412 -1.744525 0.632876 8 1 0 -2.826622 -1.211976 0.743438 9 1 0 1.953059 -0.954104 -1.216606 10 1 0 1.817300 0.879048 -1.062505 11 1 0 3.197540 0.821305 0.756758 12 7 0 -1.174237 1.159324 0.694632 13 1 0 -0.170705 1.294811 0.784251 14 1 0 -1.639089 2.059026 0.636229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432157 0.000000 3 O 1.397067 1.476696 0.000000 4 S 3.551971 4.659727 3.378167 0.000000 5 C 4.232886 5.097991 3.712033 1.808960 0.000000 6 H 4.685956 5.670878 4.407091 2.374280 1.094213 7 H 3.751745 4.392021 3.040405 2.415126 1.092512 8 H 5.144902 5.896011 4.447363 2.422186 1.092343 9 H 1.087502 2.145360 2.115305 3.705077 4.150165 10 H 1.089025 2.184061 2.113531 3.422086 4.537501 11 H 1.996667 1.024286 1.984344 4.978052 5.644617 12 N 3.648545 4.343871 3.016351 1.721090 2.697969 13 H 2.916967 3.461553 2.262105 2.280287 3.271180 14 H 4.402223 5.105066 3.886506 2.277418 3.463831 6 7 8 9 10 6 H 0.000000 7 H 1.781854 0.000000 8 H 1.784289 1.790805 0.000000 9 H 4.357285 3.673087 5.172390 0.000000 10 H 5.008006 4.288077 5.403686 1.844620 0.000000 11 H 6.318290 5.024295 6.358061 2.931720 2.284320 12 N 3.657558 2.905005 2.890644 4.230767 3.480716 13 H 4.203203 3.187855 3.652334 3.683941 2.745093 14 H 4.359965 3.838754 3.481549 5.041377 4.027987 11 12 13 14 11 H 0.000000 12 N 4.385266 0.000000 13 H 3.401476 1.016595 0.000000 14 H 4.993943 1.014377 1.661953 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0740121 1.1865477 1.1254422 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.2169243953 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.2121186318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.014246 -0.076093 -0.577846 2 N 2 1.830 1.100 2.965656 -0.140256 0.490692 3 O 3 1.750 1.100 1.508482 -0.219409 0.716550 4 S 4 2.018 1.100 -1.522663 0.223892 -0.707408 5 C 5 1.925 1.100 -1.971075 -1.343218 0.077083 6 H 6 1.443 1.100 -2.237791 -2.040075 -0.723264 7 H 7 1.443 1.100 -1.120412 -1.744525 0.632876 8 H 8 1.443 1.100 -2.826622 -1.211976 0.743438 9 H 9 1.443 1.100 1.953059 -0.954104 -1.216606 10 H 10 1.443 1.100 1.817300 0.879048 -1.062505 11 H 11 1.443 1.100 3.197540 0.821305 0.756758 12 N 12 1.830 1.100 -1.174237 1.159324 0.694632 13 H 13 1.443 1.100 -0.170705 1.294811 0.784251 14 H 14 1.443 1.100 -1.639089 2.059026 0.636229 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.725615745 A.U. after 6 cycles Convg = 0.6065D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066253 -0.000291148 0.000009082 2 7 0.000096167 0.000287849 -0.000097869 3 8 0.000163932 0.000183484 0.000190425 4 16 0.000063045 0.000043486 0.000005068 5 6 -0.000239867 0.000012402 -0.000151428 6 1 -0.000021976 0.000008592 -0.000019444 7 1 -0.000028937 -0.000011547 -0.000009129 8 1 -0.000023223 0.000005805 -0.000018255 9 1 -0.000003035 -0.000048834 0.000027501 10 1 -0.000021900 -0.000041084 -0.000028457 11 1 -0.000001403 0.000033775 -0.000040280 12 7 0.000066342 -0.000156602 0.000107556 13 1 0.000007275 -0.000019109 0.000011416 14 1 0.000009834 -0.000007068 0.000013815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291148 RMS 0.000100878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000017 Magnitude of corrector gradient = 0.0006532914 Magnitude of analytic gradient = 0.0006537613 Magnitude of difference = 0.0000078922 Angle between gradients (degrees)= 0.6907 Pt227 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014254 -0.076163 -0.577859 2 7 0 2.965608 -0.140251 0.490732 3 8 0 1.508427 -0.219266 0.716553 4 16 0 -1.522672 0.223890 -0.707406 5 6 0 -1.970943 -1.343234 0.077128 6 1 0 -2.237649 -2.040126 -0.723192 7 1 0 -1.120224 -1.744468 0.632884 8 1 0 -2.826461 -1.212036 0.743526 9 1 0 1.953030 -0.954265 -1.216510 10 1 0 1.817396 0.878934 -1.062653 11 1 0 3.197548 0.821336 0.756681 12 7 0 -1.174204 1.159339 0.694618 13 1 0 -0.170663 1.294803 0.784211 14 1 0 -1.639040 2.059050 0.636203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432155 0.000000 3 O 1.397083 1.476690 0.000000 4 S 3.551994 4.659698 3.378107 0.000000 5 C 4.232761 5.097820 3.711897 1.808955 0.000000 6 H 4.685824 5.670715 4.406981 2.374280 1.094213 7 H 3.751545 4.391781 3.040238 2.415114 1.092509 8 H 5.144782 5.895819 4.447198 2.422179 1.092342 9 H 1.087514 2.145369 2.115332 3.705097 4.149983 10 H 1.089031 2.184063 2.113547 3.422184 4.537471 11 H 1.996669 1.024293 1.984337 4.978049 5.644507 12 N 3.648551 4.343794 3.016213 1.721094 2.697954 13 H 2.916958 3.461460 2.261930 2.280286 3.271118 14 H 4.402231 5.104984 3.886351 2.277419 3.463850 6 7 8 9 10 6 H 0.000000 7 H 1.781851 0.000000 8 H 1.784291 1.790801 0.000000 9 H 4.357091 3.672815 5.172206 0.000000 10 H 5.007947 4.287971 5.403688 1.844638 0.000000 11 H 6.318176 5.024125 6.357945 2.931735 2.284318 12 N 3.657550 2.904965 2.890634 4.230759 3.480847 13 H 4.203147 3.187747 3.652281 3.683920 2.745220 14 H 4.359991 3.838740 3.481593 5.041387 4.028118 11 12 13 14 11 H 0.000000 12 N 4.385238 0.000000 13 H 3.401437 1.016598 0.000000 14 H 4.993900 1.014378 1.661960 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0739739 1.1865885 1.1254763 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.2186980773 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.2138922318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.014254 -0.076163 -0.577859 2 N 2 1.830 1.100 2.965608 -0.140251 0.490732 3 O 3 1.750 1.100 1.508427 -0.219266 0.716553 4 S 4 2.018 1.100 -1.522672 0.223890 -0.707406 5 C 5 1.925 1.100 -1.970943 -1.343234 0.077128 6 H 6 1.443 1.100 -2.237649 -2.040126 -0.723192 7 H 7 1.443 1.100 -1.120224 -1.744468 0.632884 8 H 8 1.443 1.100 -2.826461 -1.212036 0.743526 9 H 9 1.443 1.100 1.953030 -0.954265 -1.216510 10 H 10 1.443 1.100 1.817396 0.878934 -1.062653 11 H 11 1.443 1.100 3.197548 0.821336 0.756681 12 N 12 1.830 1.100 -1.174204 1.159339 0.694618 13 H 13 1.443 1.100 -0.170663 1.294803 0.784211 14 H 14 1.443 1.100 -1.639040 2.059050 0.636203 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.725615734 A.U. after 6 cycles Convg = 0.8101D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069998 -0.000293483 0.000010997 2 7 0.000099679 0.000294598 -0.000095615 3 8 0.000165203 0.000181686 0.000180602 4 16 0.000064105 0.000045098 0.000005252 5 6 -0.000241122 0.000011990 -0.000152259 6 1 -0.000022273 0.000008549 -0.000019479 7 1 -0.000027351 -0.000012528 -0.000008154 8 1 -0.000024058 0.000005511 -0.000017813 9 1 -0.000003395 -0.000042263 0.000033158 10 1 -0.000021644 -0.000045413 -0.000026487 11 1 -0.000001298 0.000028041 -0.000042159 12 7 0.000066699 -0.000155783 0.000107056 13 1 0.000005045 -0.000018013 0.000011004 14 1 0.000010410 -0.000007990 0.000013898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294598 RMS 0.000101199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000001 Magnitude of corrector gradient = 0.0006541310 Magnitude of analytic gradient = 0.0006558441 Magnitude of difference = 0.0000120118 Angle between gradients (degrees)= 1.0400 Pt227 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 105 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13376 NET REACTION COORDINATE UP TO THIS POINT = 14.04969 # OF POINTS ALONG THE PATH = 227 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012324 -0.084457 -0.577481 2 7 0 2.967985 -0.133196 0.488328 3 8 0 1.511943 -0.215407 0.720465 4 16 0 -1.521988 0.224358 -0.707343 5 6 0 -1.977823 -1.342878 0.072775 6 1 0 -2.245129 -2.037065 -0.729715 7 1 0 -1.129996 -1.748527 0.629820 8 1 0 -2.834496 -1.210068 0.737382 9 1 0 1.951979 -0.969827 -1.206290 10 1 0 1.809933 0.864611 -1.071978 11 1 0 3.197213 0.832254 0.742855 12 7 0 -1.172574 1.155514 0.697243 13 1 0 -0.168773 1.288517 0.787965 14 1 0 -1.635509 2.056345 0.640907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432345 0.000000 3 O 1.397209 1.476720 0.000000 4 S 3.550153 4.660185 3.381829 0.000000 5 C 4.234114 5.108525 3.724132 1.809033 0.000000 6 H 4.686337 5.681981 4.420074 2.374336 1.094230 7 H 3.755113 4.407126 3.055898 2.415355 1.092547 8 H 5.146603 5.906815 4.458830 2.422290 1.092351 9 H 1.087623 2.145682 2.115459 3.707219 4.149520 10 H 1.089137 2.184322 2.113786 3.412415 4.531066 11 H 1.996899 1.024413 1.984497 4.974280 5.653423 12 N 3.647742 4.341503 3.014399 1.721047 2.698212 13 H 2.916621 3.456921 2.256358 2.280256 3.272369 14 H 4.401611 5.099953 3.882479 2.277463 3.463332 6 7 8 9 10 6 H 0.000000 7 H 1.781884 0.000000 8 H 1.784279 1.790761 0.000000 9 H 4.356815 3.671000 5.171645 0.000000 10 H 4.998039 4.285766 5.398962 1.844825 0.000000 11 H 6.326179 5.039637 6.368093 2.932110 2.284559 12 N 3.657751 2.905135 2.891292 4.231234 3.479959 13 H 4.204059 3.189451 3.653979 3.684394 2.748519 14 H 4.359616 3.838322 3.480852 5.043800 4.028060 11 12 13 14 11 H 0.000000 12 N 4.381965 0.000000 13 H 3.397068 1.016631 0.000000 14 H 4.986380 1.014386 1.662077 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0799007 1.1851803 1.1242657 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.1680599602 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.1632587675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.012324 -0.084457 -0.577481 2 N 2 1.830 1.100 2.967985 -0.133196 0.488328 3 O 3 1.750 1.100 1.511943 -0.215407 0.720465 4 S 4 2.018 1.100 -1.521988 0.224358 -0.707343 5 C 5 1.925 1.100 -1.977823 -1.342878 0.072775 6 H 6 1.443 1.100 -2.245129 -2.037065 -0.729715 7 H 7 1.443 1.100 -1.129996 -1.748527 0.629820 8 H 8 1.443 1.100 -2.834496 -1.210068 0.737382 9 H 9 1.443 1.100 1.951979 -0.969827 -1.206290 10 H 10 1.443 1.100 1.809933 0.864611 -1.071978 11 H 11 1.443 1.100 3.197213 0.832254 0.742855 12 N 12 1.830 1.100 -1.172574 1.155514 0.697243 13 H 13 1.443 1.100 -0.168773 1.288517 0.787965 14 H 14 1.443 1.100 -1.635509 2.056345 0.640907 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.725642986 A.U. after 10 cycles Convg = 0.8082D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037736 -0.000263115 0.000088131 2 7 0.000040429 0.000357149 -0.000169478 3 8 0.000220631 0.000178213 0.000108180 4 16 0.000050298 0.000023885 0.000021148 5 6 -0.000231543 0.000018149 -0.000145162 6 1 -0.000016369 0.000016631 -0.000011740 7 1 -0.000048470 -0.000003124 -0.000021548 8 1 -0.000019179 0.000008685 -0.000020599 9 1 0.000012437 0.000018372 0.000079907 10 1 0.000000460 -0.000117196 0.000027735 11 1 -0.000039001 -0.000059050 -0.000072101 12 7 0.000056888 -0.000143883 0.000095724 13 1 -0.000001955 -0.000018346 0.000007177 14 1 0.000013109 -0.000016370 0.000012626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357149 RMS 0.000106580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt228 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012406 -0.084336 -0.577358 2 7 0 2.968055 -0.133233 0.488207 3 8 0 1.512072 -0.215556 0.720457 4 16 0 -1.522015 0.224340 -0.707338 5 6 0 -1.978027 -1.342812 0.072736 6 1 0 -2.245310 -2.036949 -0.729788 7 1 0 -1.130325 -1.748554 0.629837 8 1 0 -2.834756 -1.209927 0.737246 9 1 0 1.952149 -0.969477 -1.206289 10 1 0 1.810006 0.864717 -1.071552 11 1 0 3.197167 0.832055 0.742903 12 7 0 -1.172629 1.155503 0.697225 13 1 0 -0.168839 1.288513 0.787958 14 1 0 -1.635570 2.056318 0.640901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432160 0.000000 3 O 1.397095 1.476687 0.000000 4 S 3.550255 4.660249 3.381980 0.000000 5 C 4.234376 5.108759 3.724384 1.808984 0.000000 6 H 4.686585 5.682150 4.420249 2.374255 1.094218 7 H 3.755489 4.407499 3.056233 2.415319 1.092513 8 H 5.146856 5.907107 4.459145 2.422237 1.092345 9 H 1.087502 2.145387 2.115281 3.707286 4.149887 10 H 1.088988 2.183994 2.113540 3.412492 4.531200 11 H 1.996627 1.024277 1.984323 4.974254 5.653477 12 N 3.647768 4.341636 3.014625 1.721027 2.698190 13 H 2.916613 3.457067 2.256599 2.280232 3.272395 14 H 4.401623 5.100080 3.882704 2.277452 3.463260 6 7 8 9 10 6 H 0.000000 7 H 1.781836 0.000000 8 H 1.784265 1.790738 0.000000 9 H 4.357202 3.671507 5.172002 0.000000 10 H 4.998206 4.285960 5.399048 1.844621 0.000000 11 H 6.326181 5.039794 6.368189 2.931712 2.284191 12 N 3.657699 2.905147 2.891285 4.231211 3.479834 13 H 4.204044 3.189550 3.654024 3.684308 2.748310 14 H 4.359519 3.838287 3.480759 5.043736 4.027952 11 12 13 14 11 H 0.000000 12 N 4.381989 0.000000 13 H 3.397114 1.016622 0.000000 14 H 4.986439 1.014373 1.662062 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0803259 1.1850971 1.1241921 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.1719555634 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.1671548477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.012406 -0.084336 -0.577358 2 N 2 1.830 1.100 2.968055 -0.133233 0.488207 3 O 3 1.750 1.100 1.512072 -0.215556 0.720457 4 S 4 2.018 1.100 -1.522015 0.224340 -0.707338 5 C 5 1.925 1.100 -1.978027 -1.342812 0.072736 6 H 6 1.443 1.100 -2.245310 -2.036949 -0.729788 7 H 7 1.443 1.100 -1.130325 -1.748554 0.629837 8 H 8 1.443 1.100 -2.834756 -1.209927 0.737246 9 H 9 1.443 1.100 1.952149 -0.969477 -1.206289 10 H 10 1.443 1.100 1.810006 0.864717 -1.071552 11 H 11 1.443 1.100 3.197167 0.832055 0.742903 12 N 12 1.830 1.100 -1.172629 1.155503 0.697225 13 H 13 1.443 1.100 -0.168839 1.288513 0.787958 14 H 14 1.443 1.100 -1.635570 2.056318 0.640901 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.725643069 A.U. after 7 cycles Convg = 0.9487D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057944 -0.000273263 0.000018925 2 7 0.000104307 0.000269960 -0.000098834 3 8 0.000174186 0.000160478 0.000187436 4 16 0.000054641 0.000036488 0.000006226 5 6 -0.000249200 0.000017123 -0.000147991 6 1 -0.000020398 0.000009364 -0.000016803 7 1 -0.000030761 -0.000009965 -0.000009056 8 1 -0.000021944 0.000006610 -0.000017462 9 1 -0.000001710 -0.000048565 0.000024371 10 1 -0.000023038 -0.000031373 -0.000030824 11 1 -0.000000915 0.000038280 -0.000039218 12 7 0.000059111 -0.000151006 0.000101326 13 1 0.000004796 -0.000016992 0.000009867 14 1 0.000008867 -0.000007139 0.000012038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273263 RMS 0.000097615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000087 Magnitude of corrector gradient = 0.0006316948 Magnitude of analytic gradient = 0.0006326195 Magnitude of difference = 0.0000216894 Angle between gradients (degrees)= 1.9641 Pt228 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 106 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13383 NET REACTION COORDINATE UP TO THIS POINT = 14.18352 # OF POINTS ALONG THE PATH = 228 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.010674 -0.092415 -0.576805 2 7 0 2.970732 -0.126136 0.485646 3 8 0 1.515985 -0.212044 0.724448 4 16 0 -1.521449 0.224766 -0.707299 5 6 0 -1.985279 -1.342302 0.068478 6 1 0 -2.253033 -2.033827 -0.736153 7 1 0 -1.140634 -1.752437 0.627060 8 1 0 -2.843254 -1.207642 0.731032 9 1 0 1.951484 -0.984519 -1.196149 10 1 0 1.802520 0.850648 -1.080266 11 1 0 3.196861 0.842882 0.729170 12 7 0 -1.171186 1.151769 0.699738 13 1 0 -0.167158 1.282447 0.791552 14 1 0 -1.632307 2.053648 0.645427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432359 0.000000 3 O 1.397243 1.476718 0.000000 4 S 3.548736 4.661110 3.386253 0.000000 5 C 4.236301 5.120072 3.737195 1.809052 0.000000 6 H 4.687609 5.693840 4.433707 2.374299 1.094226 7 H 3.759749 4.423594 3.072446 2.415547 1.092543 8 H 5.149252 5.918810 4.471491 2.422345 1.092352 9 H 1.087631 2.145722 2.115437 3.709799 4.150348 10 H 1.089113 2.184240 2.113861 3.402882 4.525048 11 H 1.996845 1.024419 1.984498 4.970710 5.662695 12 N 3.647162 4.339858 3.013550 1.720979 2.698448 13 H 2.916436 3.453120 2.251883 2.280207 3.273790 14 H 4.401221 5.095582 3.879606 2.277491 3.462649 6 7 8 9 10 6 H 0.000000 7 H 1.781843 0.000000 8 H 1.784257 1.790678 0.000000 9 H 4.357822 3.670828 5.172362 0.000000 10 H 4.988600 4.284060 5.394495 1.844846 0.000000 11 H 6.334349 5.055687 6.378687 2.932101 2.284361 12 N 3.657896 2.905276 2.891991 4.231924 3.478795 13 H 4.205049 3.191431 3.655913 3.684933 2.751324 14 H 4.359074 3.837755 3.479905 5.046327 4.027811 11 12 13 14 11 H 0.000000 12 N 4.379054 0.000000 13 H 3.393189 1.016651 0.000000 14 H 4.979340 1.014381 1.662157 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0863482 1.1834236 1.1227283 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.1069371839 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.1021416740 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.010674 -0.092415 -0.576805 2 N 2 1.830 1.100 2.970732 -0.126136 0.485646 3 O 3 1.750 1.100 1.515985 -0.212044 0.724448 4 S 4 2.018 1.100 -1.521449 0.224766 -0.707299 5 C 5 1.925 1.100 -1.985279 -1.342302 0.068478 6 H 6 1.443 1.100 -2.253033 -2.033827 -0.736153 7 H 7 1.443 1.100 -1.140634 -1.752437 0.627060 8 H 8 1.443 1.100 -2.843254 -1.207642 0.731032 9 H 9 1.443 1.100 1.951484 -0.984519 -1.196149 10 H 10 1.443 1.100 1.802520 0.850648 -1.080266 11 H 11 1.443 1.100 3.196861 0.842882 0.729170 12 N 12 1.830 1.100 -1.171186 1.151769 0.699738 13 H 13 1.443 1.100 -0.167158 1.282447 0.791552 14 H 14 1.443 1.100 -1.632307 2.053648 0.645427 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.725669499 A.U. after 10 cycles Convg = 0.8126D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010431 -0.000244318 0.000100933 2 7 0.000043460 0.000343106 -0.000173376 3 8 0.000228739 0.000169563 0.000096324 4 16 0.000048060 0.000015824 0.000021152 5 6 -0.000239214 0.000023772 -0.000136664 6 1 -0.000018172 0.000015060 -0.000013039 7 1 -0.000046983 -0.000003194 -0.000020161 8 1 -0.000019735 0.000009599 -0.000021240 9 1 0.000013553 0.000025045 0.000078253 10 1 -0.000021683 -0.000115961 0.000028416 11 1 -0.000041920 -0.000065582 -0.000068806 12 7 0.000050938 -0.000139193 0.000089164 13 1 0.000001082 -0.000018930 0.000007072 14 1 0.000012305 -0.000014791 0.000011971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343106 RMS 0.000104319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt229 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.010746 -0.092194 -0.576678 2 7 0 2.970791 -0.126140 0.485511 3 8 0 1.516108 -0.212225 0.724425 4 16 0 -1.521443 0.224711 -0.707291 5 6 0 -1.985553 -1.342227 0.068476 6 1 0 -2.253334 -2.033699 -0.736182 7 1 0 -1.141059 -1.752506 0.627124 8 1 0 -2.843586 -1.207420 0.730917 9 1 0 1.951701 -0.984014 -1.196215 10 1 0 1.802282 0.850843 -1.079754 11 1 0 3.196769 0.842676 0.729332 12 7 0 -1.171196 1.151750 0.699700 13 1 0 -0.167163 1.282312 0.791595 14 1 0 -1.632220 2.053664 0.645337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432160 0.000000 3 O 1.397119 1.476684 0.000000 4 S 3.548781 4.661119 3.386360 0.000000 5 C 4.236651 5.120364 3.737486 1.809007 0.000000 6 H 4.687992 5.694102 4.433941 2.374220 1.094219 7 H 3.760272 4.424074 3.072859 2.415521 1.092514 8 H 5.149570 5.919153 4.471844 2.422293 1.092347 9 H 1.087500 2.145389 2.115244 3.709823 4.150870 10 H 1.088972 2.184024 2.113544 3.402633 4.525006 11 H 1.996570 1.024265 1.984304 4.970643 5.662772 12 N 3.647094 4.339924 3.013742 1.720958 2.698433 13 H 2.916286 3.453140 2.252010 2.280186 3.273782 14 H 4.401049 5.095567 3.879752 2.277486 3.462613 6 7 8 9 10 6 H 0.000000 7 H 1.781806 0.000000 8 H 1.784241 1.790668 0.000000 9 H 4.358416 3.671553 5.172864 0.000000 10 H 4.988652 4.284170 5.394355 1.844611 0.000000 11 H 6.334421 5.055904 6.378776 2.931676 2.284175 12 N 3.657850 2.905319 2.891979 4.231840 3.478301 13 H 4.205014 3.191495 3.655911 3.684725 2.750786 14 H 4.359004 3.837773 3.479856 5.046116 4.027223 11 12 13 14 11 H 0.000000 12 N 4.378987 0.000000 13 H 3.393110 1.016649 0.000000 14 H 4.979225 1.014370 1.662158 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0868902 1.1833510 1.1226718 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.1124456169 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.1076504213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.010746 -0.092194 -0.576678 2 N 2 1.830 1.100 2.970791 -0.126140 0.485511 3 O 3 1.750 1.100 1.516108 -0.212225 0.724425 4 S 4 2.018 1.100 -1.521443 0.224711 -0.707291 5 C 5 1.925 1.100 -1.985553 -1.342227 0.068476 6 H 6 1.443 1.100 -2.253334 -2.033699 -0.736182 7 H 7 1.443 1.100 -1.141059 -1.752506 0.627124 8 H 8 1.443 1.100 -2.843586 -1.207420 0.730917 9 H 9 1.443 1.100 1.951701 -0.984014 -1.196215 10 H 10 1.443 1.100 1.802282 0.850843 -1.079754 11 H 11 1.443 1.100 3.196769 0.842676 0.729332 12 N 12 1.830 1.100 -1.171196 1.151750 0.699700 13 H 13 1.443 1.100 -0.167163 1.282312 0.791595 14 H 14 1.443 1.100 -1.632220 2.053664 0.645337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.725669595 A.U. after 8 cycles Convg = 0.5012D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054270 -0.000251235 0.000018999 2 7 0.000107421 0.000259647 -0.000104524 3 8 0.000181329 0.000138367 0.000190524 4 16 0.000052309 0.000027530 0.000006176 5 6 -0.000256449 0.000021147 -0.000141757 6 1 -0.000020459 0.000009630 -0.000015686 7 1 -0.000032919 -0.000008710 -0.000009197 8 1 -0.000021406 0.000007484 -0.000017228 9 1 -0.000000713 -0.000049636 0.000019754 10 1 -0.000023952 -0.000029870 -0.000028048 11 1 -0.000000003 0.000045467 -0.000035620 12 7 0.000058116 -0.000145858 0.000096438 13 1 0.000001637 -0.000016593 0.000009121 14 1 0.000009359 -0.000007372 0.000011047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259647 RMS 0.000095157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000141 Magnitude of corrector gradient = 0.0006189000 Magnitude of analytic gradient = 0.0006166890 Magnitude of difference = 0.0000344532 Angle between gradients (degrees)= 3.1891 Pt229 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.010751 -0.092091 -0.576670 2 7 0 2.970851 -0.126119 0.485472 3 8 0 1.516187 -0.212360 0.724446 4 16 0 -1.521447 0.224691 -0.707296 5 6 0 -1.985670 -1.342190 0.068498 6 1 0 -2.253442 -2.033688 -0.736134 7 1 0 -1.141212 -1.752479 0.627189 8 1 0 -2.843704 -1.207318 0.730921 9 1 0 1.951759 -0.983832 -1.196340 10 1 0 1.802174 0.851006 -1.079606 11 1 0 3.196752 0.842703 0.729401 12 7 0 -1.171217 1.151757 0.699682 13 1 0 -0.167188 1.282336 0.791571 14 1 0 -1.632237 2.053671 0.645275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432165 0.000000 3 O 1.397126 1.476683 0.000000 4 S 3.548779 4.661170 3.386461 0.000000 5 C 4.236787 5.120526 3.737617 1.808999 0.000000 6 H 4.688131 5.694241 4.434031 2.374221 1.094214 7 H 3.760456 4.424273 3.072978 2.415498 1.092511 8 H 5.149685 5.919314 4.471983 2.422288 1.092344 9 H 1.087508 2.145393 2.115257 3.709832 4.151094 10 H 1.088981 2.184044 2.113560 3.402549 4.525042 11 H 1.996562 1.024280 1.984309 4.970658 5.662866 12 N 3.647074 4.339997 3.013895 1.720959 2.698425 13 H 2.916257 3.453220 2.252193 2.280182 3.273812 14 H 4.401000 5.095629 3.879914 2.277474 3.462579 6 7 8 9 10 6 H 0.000000 7 H 1.781792 0.000000 8 H 1.784249 1.790653 0.000000 9 H 4.358636 3.671858 5.173078 0.000000 10 H 4.988732 4.284250 5.394337 1.844622 0.000000 11 H 6.334512 5.056021 6.378847 2.931675 2.284168 12 N 3.657846 2.905295 2.891958 4.231857 3.478127 13 H 4.205039 3.191527 3.655925 3.684731 2.750588 14 H 4.358978 3.837734 3.479803 5.046087 4.027008 11 12 13 14 11 H 0.000000 12 N 4.378990 0.000000 13 H 3.393116 1.016645 0.000000 14 H 4.979222 1.014371 1.662145 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0869427 1.1833011 1.1226354 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.1102045332 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.1054093570 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.010751 -0.092091 -0.576670 2 N 2 1.830 1.100 2.970851 -0.126119 0.485472 3 O 3 1.750 1.100 1.516187 -0.212360 0.724446 4 S 4 2.018 1.100 -1.521447 0.224691 -0.707296 5 C 5 1.925 1.100 -1.985670 -1.342190 0.068498 6 H 6 1.443 1.100 -2.253442 -2.033688 -0.736134 7 H 7 1.443 1.100 -1.141212 -1.752479 0.627189 8 H 8 1.443 1.100 -2.843704 -1.207318 0.730921 9 H 9 1.443 1.100 1.951759 -0.983832 -1.196340 10 H 10 1.443 1.100 1.802174 0.851006 -1.079606 11 H 11 1.443 1.100 3.196752 0.842703 0.729401 12 N 12 1.830 1.100 -1.171217 1.151757 0.699682 13 H 13 1.443 1.100 -0.167188 1.282336 0.791571 14 H 14 1.443 1.100 -1.632237 2.053671 0.645275 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.725669594 A.U. after 6 cycles Convg = 0.8097D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055941 -0.000255498 0.000018461 2 7 0.000107796 0.000275074 -0.000105638 3 8 0.000181239 0.000140207 0.000185411 4 16 0.000051635 0.000029488 0.000003274 5 6 -0.000252001 0.000020412 -0.000137873 6 1 -0.000022836 0.000008843 -0.000017977 7 1 -0.000031425 -0.000010519 -0.000007767 8 1 -0.000024400 0.000007447 -0.000017869 9 1 -0.000001471 -0.000045328 0.000022640 10 1 -0.000022167 -0.000034508 -0.000024441 11 1 -0.000000943 0.000033816 -0.000035655 12 7 0.000055902 -0.000144564 0.000094870 13 1 0.000005264 -0.000017776 0.000010323 14 1 0.000009348 -0.000007093 0.000012241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275074 RMS 0.000095697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000006 Magnitude of corrector gradient = 0.0006204873 Magnitude of analytic gradient = 0.0006201875 Magnitude of difference = 0.0000127550 Angle between gradients (degrees)= 1.1778 Pt229 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.010744 -0.092206 -0.576681 2 7 0 2.970816 -0.126072 0.485503 3 8 0 1.516153 -0.212228 0.724474 4 16 0 -1.521451 0.224691 -0.707292 5 6 0 -1.985489 -1.342207 0.068556 6 1 0 -2.253233 -2.033750 -0.736046 7 1 0 -1.140969 -1.752398 0.627212 8 1 0 -2.843499 -1.207395 0.731017 9 1 0 1.951738 -0.984073 -1.196208 10 1 0 1.802205 0.850823 -1.079793 11 1 0 3.196740 0.842802 0.729274 12 7 0 -1.171224 1.151803 0.699656 13 1 0 -0.167202 1.282454 0.791493 14 1 0 -1.632313 2.053682 0.645258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432174 0.000000 3 O 1.397151 1.476677 0.000000 4 S 3.548786 4.661144 3.386427 0.000000 5 C 4.236591 5.120330 3.737455 1.808989 0.000000 6 H 4.687909 5.694042 4.433884 2.374214 1.094213 7 H 3.760172 4.424002 3.072764 2.415481 1.092505 8 H 5.149505 5.919104 4.471797 2.422275 1.092342 9 H 1.087531 2.145423 2.115301 3.709878 4.150860 10 H 1.088997 2.184063 2.113595 3.402570 4.524898 11 H 1.996583 1.024296 1.984310 4.970625 5.662712 12 N 3.647125 4.339968 3.013834 1.720959 2.698407 13 H 2.916340 3.453221 2.252166 2.280177 3.273782 14 H 4.401117 5.095650 3.879879 2.277474 3.462568 6 7 8 9 10 6 H 0.000000 7 H 1.781787 0.000000 8 H 1.784250 1.790646 0.000000 9 H 4.358366 3.671515 5.172849 0.000000 10 H 4.988537 4.284028 5.394243 1.844657 0.000000 11 H 6.334345 5.055808 6.378699 2.931721 2.284189 12 N 3.657832 2.905262 2.891938 4.231922 3.478262 13 H 4.205010 3.191479 3.655896 3.684835 2.750741 14 H 4.358973 3.837706 3.479792 5.046224 4.027230 11 12 13 14 11 H 0.000000 12 N 4.378981 0.000000 13 H 3.393121 1.016644 0.000000 14 H 4.979261 1.014370 1.662145 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0868162 1.1833442 1.1226666 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.1113432649 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.1065479683 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.010744 -0.092206 -0.576681 2 N 2 1.830 1.100 2.970816 -0.126072 0.485503 3 O 3 1.750 1.100 1.516153 -0.212228 0.724474 4 S 4 2.018 1.100 -1.521451 0.224691 -0.707292 5 C 5 1.925 1.100 -1.985489 -1.342207 0.068556 6 H 6 1.443 1.100 -2.253233 -2.033750 -0.736046 7 H 7 1.443 1.100 -1.140969 -1.752398 0.627212 8 H 8 1.443 1.100 -2.843499 -1.207395 0.731017 9 H 9 1.443 1.100 1.951738 -0.984073 -1.196208 10 H 10 1.443 1.100 1.802205 0.850823 -1.079793 11 H 11 1.443 1.100 3.196740 0.842802 0.729274 12 N 12 1.830 1.100 -1.171224 1.151803 0.699656 13 H 13 1.443 1.100 -0.167202 1.282454 0.791493 14 H 14 1.443 1.100 -1.632313 2.053682 0.645258 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.725669582 A.U. after 7 cycles Convg = 0.5784D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058542 -0.000257740 0.000024732 2 7 0.000108426 0.000287306 -0.000107056 3 8 0.000183791 0.000139743 0.000168808 4 16 0.000052297 0.000032561 0.000001783 5 6 -0.000254543 0.000019429 -0.000139187 6 1 -0.000023383 0.000008239 -0.000018129 7 1 -0.000028038 -0.000012329 -0.000005640 8 1 -0.000025787 0.000006941 -0.000017175 9 1 -0.000000964 -0.000032393 0.000033200 10 1 -0.000020860 -0.000044732 -0.000018510 11 1 -0.000002952 0.000021270 -0.000040201 12 7 0.000055144 -0.000144951 0.000094694 13 1 0.000006351 -0.000017119 0.000010668 14 1 0.000009061 -0.000006227 0.000012013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287306 RMS 0.000096367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000015 Magnitude of corrector gradient = 0.0006212168 Magnitude of analytic gradient = 0.0006245286 Magnitude of difference = 0.0000219739 Angle between gradients (degrees)= 1.9983 Pt229 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 107 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13376 NET REACTION COORDINATE UP TO THIS POINT = 14.31728 # OF POINTS ALONG THE PATH = 229 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.009042 -0.099854 -0.575965 2 7 0 2.973602 -0.118915 0.482724 3 8 0 1.520267 -0.209133 0.728440 4 16 0 -1.520852 0.225033 -0.707253 5 6 0 -1.993222 -1.341593 0.064322 6 1 0 -2.261523 -2.030466 -0.742409 7 1 0 -1.151980 -1.756418 0.624588 8 1 0 -2.852552 -1.204734 0.724671 9 1 0 1.951352 -0.998197 -1.186332 10 1 0 1.794233 0.837233 -1.087648 11 1 0 3.196248 0.853421 0.715874 12 7 0 -1.169752 1.148031 0.702124 13 1 0 -0.165470 1.276093 0.795223 14 1 0 -1.628786 2.051081 0.649604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432328 0.000000 3 O 1.397253 1.476719 0.000000 4 S 3.547243 4.662023 3.390888 0.000000 5 C 4.239103 5.132187 3.750750 1.809082 0.000000 6 H 4.689636 5.706270 4.447762 2.374259 1.094233 7 H 3.765314 4.440943 3.089625 2.415784 1.092550 8 H 5.152428 5.931410 4.484728 2.422409 1.092356 9 H 1.087610 2.145666 2.115375 3.712412 4.152315 10 H 1.089080 2.184308 2.113792 3.392532 4.518753 11 H 1.996757 1.024386 1.984462 4.967010 5.672142 12 N 3.646293 4.338280 3.013103 1.720913 2.698726 13 H 2.915800 3.449272 2.247681 2.280180 3.275237 14 H 4.400265 5.091042 3.877024 2.277534 3.462023 6 7 8 9 10 6 H 0.000000 7 H 1.781816 0.000000 8 H 1.784229 1.790619 0.000000 9 H 4.360156 3.672194 5.174175 0.000000 10 H 4.979161 4.282400 5.389503 1.844784 0.000000 11 H 6.342764 5.072147 6.389371 2.932003 2.284425 12 N 3.658071 2.905538 2.892721 4.232476 3.476360 13 H 4.206077 3.193500 3.657854 3.685091 2.752859 14 H 4.358564 3.837319 3.479019 5.048380 4.025981 11 12 13 14 11 H 0.000000 12 N 4.375949 0.000000 13 H 3.389114 1.016685 0.000000 14 H 4.971894 1.014381 1.662258 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0932500 1.1815564 1.1211003 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.0427679077 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.0379779095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.009042 -0.099854 -0.575965 2 N 2 1.830 1.100 2.973602 -0.118915 0.482724 3 O 3 1.750 1.100 1.520267 -0.209133 0.728440 4 S 4 2.018 1.100 -1.520852 0.225033 -0.707253 5 C 5 1.925 1.100 -1.993222 -1.341593 0.064322 6 H 6 1.443 1.100 -2.261523 -2.030466 -0.742409 7 H 7 1.443 1.100 -1.151980 -1.756418 0.624588 8 H 8 1.443 1.100 -2.852552 -1.204734 0.724671 9 H 9 1.443 1.100 1.951352 -0.998197 -1.186332 10 H 10 1.443 1.100 1.794233 0.837233 -1.087648 11 H 11 1.443 1.100 3.196248 0.853421 0.715874 12 N 12 1.830 1.100 -1.169752 1.148031 0.702124 13 H 13 1.443 1.100 -0.165470 1.276093 0.795223 14 H 14 1.443 1.100 -1.628786 2.051081 0.649604 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.725695496 A.U. after 10 cycles Convg = 0.8006D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019449 -0.000223018 0.000087384 2 7 0.000048859 0.000326879 -0.000171995 3 8 0.000227129 0.000140319 0.000114523 4 16 0.000044378 0.000004570 0.000022630 5 6 -0.000246113 0.000027093 -0.000132039 6 1 -0.000016957 0.000017333 -0.000009566 7 1 -0.000052375 0.000000092 -0.000022563 8 1 -0.000018189 0.000010677 -0.000020913 9 1 0.000012805 0.000012455 0.000064518 10 1 -0.000006850 -0.000101163 0.000026290 11 1 -0.000036331 -0.000043334 -0.000059992 12 7 0.000055836 -0.000134609 0.000085458 13 1 -0.000007521 -0.000019392 0.000005185 14 1 0.000014779 -0.000017902 0.000011080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326879 RMS 0.000099873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt230 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.009132 -0.099698 -0.575874 2 7 0 2.973627 -0.118948 0.482638 3 8 0 1.520345 -0.209279 0.728402 4 16 0 -1.520867 0.225004 -0.707245 5 6 0 -1.993425 -1.341521 0.064286 6 1 0 -2.261744 -2.030339 -0.742467 7 1 0 -1.152297 -1.756449 0.624572 8 1 0 -2.852780 -1.204565 0.724571 9 1 0 1.951554 -0.997816 -1.186401 10 1 0 1.794268 0.837394 -1.087243 11 1 0 3.196144 0.853240 0.716011 12 7 0 -1.169758 1.147991 0.702114 13 1 0 -0.165483 1.275986 0.795229 14 1 0 -1.628735 2.051055 0.649592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432155 0.000000 3 O 1.397160 1.476682 0.000000 4 S 3.547335 4.662038 3.390967 0.000000 5 C 4.239386 5.132379 3.750947 1.809025 0.000000 6 H 4.689938 5.706436 4.447912 2.374176 1.094220 7 H 3.765704 4.441262 3.089908 2.415727 1.092512 8 H 5.152677 5.931620 4.484956 2.422345 1.092347 9 H 1.087508 2.145398 2.115231 3.712490 4.152735 10 H 1.088948 2.184034 2.113558 3.392571 4.518884 11 H 1.996510 1.024268 1.984289 4.966943 5.672155 12 N 3.646276 4.338312 3.013226 1.720894 2.698689 13 H 2.915713 3.449285 2.247776 2.280144 3.275209 14 H 4.400179 5.091023 3.877115 2.277521 3.461957 6 7 8 9 10 6 H 0.000000 7 H 1.781765 0.000000 8 H 1.784216 1.790592 0.000000 9 H 4.360627 3.672743 5.174571 0.000000 10 H 4.979358 4.282590 5.389557 1.844605 0.000000 11 H 6.342770 5.072255 6.389375 2.931652 2.284126 12 N 3.658009 2.905527 2.892678 4.232442 3.476165 13 H 4.206021 3.193523 3.657826 3.684953 2.752578 14 H 4.358475 3.837277 3.478932 5.048261 4.025731 11 12 13 14 11 H 0.000000 12 N 4.375862 0.000000 13 H 3.389030 1.016672 0.000000 14 H 4.971782 1.014367 1.662241 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0937334 1.1814973 1.1210556 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 299.0480265484 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 299.0432369229 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.009132 -0.099698 -0.575874 2 N 2 1.830 1.100 2.973627 -0.118948 0.482638 3 O 3 1.750 1.100 1.520345 -0.209279 0.728402 4 S 4 2.018 1.100 -1.520867 0.225004 -0.707245 5 C 5 1.925 1.100 -1.993425 -1.341521 0.064286 6 H 6 1.443 1.100 -2.261744 -2.030339 -0.742467 7 H 7 1.443 1.100 -1.152297 -1.756449 0.624572 8 H 8 1.443 1.100 -2.852780 -1.204565 0.724571 9 H 9 1.443 1.100 1.951554 -0.997816 -1.186401 10 H 10 1.443 1.100 1.794268 0.837394 -1.087243 11 H 11 1.443 1.100 3.196144 0.853240 0.716011 12 N 12 1.830 1.100 -1.169758 1.147991 0.702114 13 H 13 1.443 1.100 -0.165483 1.275986 0.795229 14 H 14 1.443 1.100 -1.628735 2.051055 0.649592 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.725695558 A.U. after 7 cycles Convg = 0.9875D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047533 -0.000236952 0.000024464 2 7 0.000111693 0.000260331 -0.000104320 3 8 0.000185099 0.000119526 0.000182759 4 16 0.000048632 0.000019982 0.000005510 5 6 -0.000263733 0.000025263 -0.000135729 6 1 -0.000021326 0.000009940 -0.000015016 7 1 -0.000033416 -0.000008989 -0.000008108 8 1 -0.000022641 0.000008355 -0.000016785 9 1 0.000000152 -0.000045285 0.000019212 10 1 -0.000024049 -0.000025659 -0.000027548 11 1 -0.000000635 0.000040696 -0.000034361 12 7 0.000055613 -0.000143224 0.000090541 13 1 0.000002513 -0.000016645 0.000008959 14 1 0.000009632 -0.000007338 0.000010422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263733 RMS 0.000093360 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000098 Magnitude of corrector gradient = 0.0006050601 Magnitude of analytic gradient = 0.0006050423 Magnitude of difference = 0.0000298024 Angle between gradients (degrees)= 2.8224 Pt230 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 108 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13384 NET REACTION COORDINATE UP TO THIS POINT = 14.45111 # OF POINTS ALONG THE PATH = 230 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.007625 -0.107099 -0.575053 2 7 0 2.976585 -0.111607 0.479800 3 8 0 1.524716 -0.206539 0.732367 4 16 0 -1.520333 0.225264 -0.707214 5 6 0 -2.001446 -1.340754 0.060216 6 1 0 -2.270300 -2.027001 -0.748557 7 1 0 -1.163710 -1.760300 0.622204 8 1 0 -2.862117 -1.201543 0.718325 9 1 0 1.951714 -1.011438 -1.176696 10 1 0 1.786155 0.824086 -1.094611 11 1 0 3.195416 0.863981 0.702841 12 7 0 -1.168352 1.144279 0.704459 13 1 0 -0.163840 1.269753 0.798757 14 1 0 -1.625295 2.048481 0.653725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432347 0.000000 3 O 1.397296 1.476728 0.000000 4 S 3.546043 4.663128 3.395758 0.000000 5 C 4.242419 5.144671 3.764577 1.809096 0.000000 6 H 4.692203 5.719038 4.461991 2.374206 1.094226 7 H 3.771454 4.458757 3.107079 2.415987 1.092543 8 H 5.156067 5.944350 4.498281 2.422463 1.092357 9 H 1.087626 2.145702 2.115351 3.715502 4.155222 10 H 1.089080 2.184357 2.113855 3.382533 4.512879 11 H 1.996711 1.024406 1.984471 4.963316 5.681654 12 N 3.645535 4.336845 3.012989 1.720844 2.698978 13 H 2.915190 3.445600 2.243895 2.280127 3.276733 14 H 4.399378 5.086604 3.874774 2.277563 3.461308 6 7 8 9 10 6 H 0.000000 7 H 1.781756 0.000000 8 H 1.784200 1.790540 0.000000 9 H 4.363493 3.674602 5.176892 0.000000 10 H 4.970240 4.281146 5.384826 1.844802 0.000000 11 H 6.351250 5.088746 6.400026 2.932005 2.284390 12 N 3.658219 2.905747 2.893427 4.233281 3.473944 13 H 4.207129 3.195642 3.659846 3.685351 2.754259 14 H 4.357979 3.836778 3.478011 5.050598 4.024154 11 12 13 14 11 H 0.000000 12 N 4.372761 0.000000 13 H 3.385033 1.016700 0.000000 14 H 4.964343 1.014372 1.662319 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1003621 1.1795349 1.1193338 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.9700946383 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.9653105390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.007625 -0.107099 -0.575053 2 N 2 1.830 1.100 2.976585 -0.111607 0.479800 3 O 3 1.750 1.100 1.524716 -0.206539 0.732367 4 S 4 2.018 1.100 -1.520333 0.225264 -0.707214 5 C 5 1.925 1.100 -2.001446 -1.340754 0.060216 6 H 6 1.443 1.100 -2.270300 -2.027001 -0.748557 7 H 7 1.443 1.100 -1.163710 -1.760300 0.622204 8 H 8 1.443 1.100 -2.862117 -1.201543 0.718325 9 H 9 1.443 1.100 1.951714 -1.011438 -1.176696 10 H 10 1.443 1.100 1.786155 0.824086 -1.094611 11 H 11 1.443 1.100 3.195416 0.863981 0.702841 12 N 12 1.830 1.100 -1.168352 1.144279 0.704459 13 H 13 1.443 1.100 -0.163840 1.269753 0.798757 14 H 14 1.443 1.100 -1.625295 2.048481 0.653725 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.725720497 A.U. after 10 cycles Convg = 0.8243D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006938 -0.000204648 0.000092880 2 7 0.000038038 0.000336116 -0.000181981 3 8 0.000221633 0.000129635 0.000102064 4 16 0.000033035 -0.000004651 0.000019645 5 6 -0.000253948 0.000033047 -0.000123259 6 1 -0.000020092 0.000014889 -0.000012841 7 1 -0.000045250 0.000000930 -0.000018396 8 1 -0.000019105 0.000011336 -0.000021481 9 1 0.000015928 0.000022780 0.000064521 10 1 0.000009054 -0.000107961 0.000039228 11 1 -0.000039774 -0.000062039 -0.000058084 12 7 0.000052811 -0.000135028 0.000079720 13 1 0.000001553 -0.000020696 0.000007242 14 1 0.000013054 -0.000013710 0.000010742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336116 RMS 0.000099546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt231 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.007815 -0.106839 -0.574957 2 7 0 2.976604 -0.111706 0.479750 3 8 0 1.524765 -0.206599 0.732283 4 16 0 -1.520355 0.225203 -0.707211 5 6 0 -2.001803 -1.340666 0.060192 6 1 0 -2.270701 -2.026857 -0.748609 7 1 0 -1.164212 -1.760348 0.622247 8 1 0 -2.862526 -1.201285 0.718189 9 1 0 1.951960 -1.010877 -1.176838 10 1 0 1.786549 0.824415 -1.094115 11 1 0 3.195400 0.863654 0.703124 12 7 0 -1.168281 1.144180 0.704448 13 1 0 -0.163738 1.269359 0.798862 14 1 0 -1.624985 2.048493 0.653667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432125 0.000000 3 O 1.397199 1.476690 0.000000 4 S 3.546227 4.663155 3.395784 0.000000 5 C 4.242969 5.144988 3.764903 1.809046 0.000000 6 H 4.692795 5.719342 4.462279 2.374133 1.094222 7 H 3.772154 4.459224 3.107546 2.415929 1.092519 8 H 5.156574 5.944701 4.498657 2.422408 1.092351 9 H 1.087504 2.145387 2.115207 3.715563 4.155868 10 H 1.088907 2.183942 2.113587 3.382952 4.513493 11 H 1.996423 1.024253 1.984267 4.963367 5.681841 12 N 3.645479 4.336797 3.012951 1.720830 2.698942 13 H 2.914952 3.445420 2.243641 2.280116 3.276637 14 H 4.399115 5.086386 3.874602 2.277569 3.461301 6 7 8 9 10 6 H 0.000000 7 H 1.781738 0.000000 8 H 1.784186 1.790538 0.000000 9 H 4.364225 3.675451 5.177514 0.000000 10 H 4.970956 4.281809 5.385333 1.844587 0.000000 11 H 6.351444 5.089022 6.400209 2.931598 2.283958 12 N 3.658166 2.905694 2.893417 4.233132 3.473917 13 H 4.207018 3.195507 3.659788 3.684975 2.754080 14 H 4.357958 3.836739 3.478035 5.050250 4.023887 11 12 13 14 11 H 0.000000 12 N 4.372689 0.000000 13 H 3.384903 1.016706 0.000000 14 H 4.964111 1.014366 1.662340 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1010916 1.1794424 1.1192732 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.9756878424 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.9709044017 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.007815 -0.106839 -0.574957 2 N 2 1.830 1.100 2.976604 -0.111706 0.479750 3 O 3 1.750 1.100 1.524765 -0.206599 0.732283 4 S 4 2.018 1.100 -1.520355 0.225203 -0.707211 5 C 5 1.925 1.100 -2.001803 -1.340666 0.060192 6 H 6 1.443 1.100 -2.270701 -2.026857 -0.748609 7 H 7 1.443 1.100 -1.164212 -1.760348 0.622247 8 H 8 1.443 1.100 -2.862526 -1.201285 0.718189 9 H 9 1.443 1.100 1.951960 -1.010877 -1.176838 10 H 10 1.443 1.100 1.786549 0.824415 -1.094115 11 H 11 1.443 1.100 3.195400 0.863654 0.703124 12 N 12 1.830 1.100 -1.168281 1.144180 0.704448 13 H 13 1.443 1.100 -0.163738 1.269359 0.798862 14 H 14 1.443 1.100 -1.624985 2.048493 0.653667 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.725720588 A.U. after 8 cycles Convg = 0.6341D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036334 -0.000219326 0.000023652 2 7 0.000116904 0.000238320 -0.000089482 3 8 0.000178420 0.000105431 0.000173121 4 16 0.000038852 0.000011659 0.000006131 5 6 -0.000268864 0.000029461 -0.000128634 6 1 -0.000020838 0.000010087 -0.000013575 7 1 -0.000035182 -0.000006774 -0.000008761 8 1 -0.000020913 0.000009025 -0.000016619 9 1 0.000000527 -0.000047080 0.000013628 10 1 -0.000024415 -0.000012777 -0.000032845 11 1 0.000002658 0.000048210 -0.000029838 12 7 0.000061184 -0.000139856 0.000086442 13 1 -0.000004193 -0.000016560 0.000007243 14 1 0.000012193 -0.000009820 0.000009538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268864 RMS 0.000089250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000238 Magnitude of corrector gradient = 0.0005791792 Magnitude of analytic gradient = 0.0005784056 Magnitude of difference = 0.0000526797 Angle between gradients (degrees)= 5.2161 Pt231 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.007908 -0.106740 -0.574970 2 7 0 2.976651 -0.111721 0.479800 3 8 0 1.524800 -0.206661 0.732246 4 16 0 -1.520382 0.225186 -0.707218 5 6 0 -2.001949 -1.340623 0.060204 6 1 0 -2.270843 -2.026842 -0.748565 7 1 0 -1.164385 -1.760310 0.622287 8 1 0 -2.862656 -1.201176 0.718199 9 1 0 1.952100 -1.010725 -1.176962 10 1 0 1.786646 0.824587 -1.094065 11 1 0 3.195415 0.863649 0.703265 12 7 0 -1.168261 1.144144 0.704444 13 1 0 -0.163724 1.269329 0.798808 14 1 0 -1.624945 2.048465 0.653649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432140 0.000000 3 O 1.397208 1.476689 0.000000 4 S 3.546336 4.663241 3.395833 0.000000 5 C 4.243214 5.145164 3.765033 1.809033 0.000000 6 H 4.693042 5.719507 4.462372 2.374138 1.094215 7 H 3.772421 4.459408 3.107673 2.415887 1.092514 8 H 5.156789 5.944850 4.498781 2.422400 1.092346 9 H 1.087519 2.145408 2.115225 3.715678 4.156190 10 H 1.088939 2.183995 2.113634 3.383100 4.513748 11 H 1.996425 1.024276 1.984278 4.963450 5.681983 12 N 3.645500 4.336814 3.012977 1.720832 2.698917 13 H 2.914931 3.445434 2.243678 2.280103 3.276654 14 H 4.399095 5.086384 3.874618 2.277551 3.461246 6 7 8 9 10 6 H 0.000000 7 H 1.781720 0.000000 8 H 1.784198 1.790517 0.000000 9 H 4.364546 3.675820 5.177816 0.000000 10 H 4.971240 4.282072 5.385538 1.844618 0.000000 11 H 6.351592 5.089162 6.400308 2.931614 2.283977 12 N 3.658152 2.905618 2.893387 4.233179 3.473936 13 H 4.207025 3.195496 3.659798 3.684973 2.754035 14 H 4.357925 3.836647 3.477968 5.050250 4.023846 11 12 13 14 11 H 0.000000 12 N 4.372683 0.000000 13 H 3.384896 1.016696 0.000000 14 H 4.964083 1.014364 1.662314 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1012384 1.1793783 1.1192293 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.9731444853 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.9683612133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.007908 -0.106740 -0.574970 2 N 2 1.830 1.100 2.976651 -0.111721 0.479800 3 O 3 1.750 1.100 1.524800 -0.206661 0.732246 4 S 4 2.018 1.100 -1.520382 0.225186 -0.707218 5 C 5 1.925 1.100 -2.001949 -1.340623 0.060204 6 H 6 1.443 1.100 -2.270843 -2.026842 -0.748565 7 H 7 1.443 1.100 -1.164385 -1.760310 0.622287 8 H 8 1.443 1.100 -2.862656 -1.201176 0.718199 9 H 9 1.443 1.100 1.952100 -1.010725 -1.176962 10 H 10 1.443 1.100 1.786646 0.824587 -1.094065 11 H 11 1.443 1.100 3.195415 0.863649 0.703265 12 N 12 1.830 1.100 -1.168261 1.144144 0.704444 13 H 13 1.443 1.100 -0.163724 1.269329 0.798808 14 H 14 1.443 1.100 -1.624945 2.048465 0.653649 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.725720589 A.U. after 7 cycles Convg = 0.4846D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037794 -0.000217048 0.000018847 2 7 0.000113962 0.000260018 -0.000095735 3 8 0.000179717 0.000107658 0.000165452 4 16 0.000038368 0.000014763 0.000002515 5 6 -0.000262673 0.000027836 -0.000124183 6 1 -0.000024146 0.000008996 -0.000016686 7 1 -0.000033013 -0.000009772 -0.000006521 8 1 -0.000025402 0.000009004 -0.000017105 9 1 0.000000491 -0.000038576 0.000019781 10 1 -0.000019493 -0.000029856 -0.000019770 11 1 0.000000420 0.000030748 -0.000030645 12 7 0.000054261 -0.000138784 0.000083672 13 1 0.000004985 -0.000017638 0.000009409 14 1 0.000010317 -0.000007350 0.000010967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262673 RMS 0.000089354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000015 Magnitude of corrector gradient = 0.0005797714 Magnitude of analytic gradient = 0.0005790812 Magnitude of difference = 0.0000148838 Angle between gradients (degrees)= 1.4702 Pt231 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.007851 -0.106889 -0.574975 2 7 0 2.976638 -0.111598 0.479797 3 8 0 1.524798 -0.206587 0.732309 4 16 0 -1.520375 0.225184 -0.707212 5 6 0 -2.001710 -1.340642 0.060282 6 1 0 -2.270567 -2.026915 -0.748451 7 1 0 -1.164075 -1.760209 0.622331 8 1 0 -2.862394 -1.201269 0.718318 9 1 0 1.952065 -1.011015 -1.176806 10 1 0 1.786525 0.824348 -1.094255 11 1 0 3.195360 0.863850 0.703072 12 7 0 -1.168312 1.144230 0.704401 13 1 0 -0.163793 1.269571 0.798698 14 1 0 -1.625135 2.048476 0.653619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432171 0.000000 3 O 1.397238 1.476694 0.000000 4 S 3.546285 4.663211 3.395839 0.000000 5 C 4.242909 5.144948 3.764832 1.809017 0.000000 6 H 4.692702 5.719282 4.462179 2.374119 1.094214 7 H 3.772018 4.459118 3.107390 2.415868 1.092505 8 H 5.156507 5.944625 4.498560 2.422379 1.092343 9 H 1.087547 2.145468 2.115274 3.715716 4.155885 10 H 1.088962 2.184034 2.113686 3.382955 4.513409 11 H 1.996476 1.024300 1.984305 4.963360 5.681769 12 N 3.645561 4.336838 3.013026 1.720827 2.698895 13 H 2.915074 3.445524 2.243834 2.280093 3.276646 14 H 4.399276 5.086497 3.874736 2.277549 3.461211 6 7 8 9 10 6 H 0.000000 7 H 1.781713 0.000000 8 H 1.784198 1.790507 0.000000 9 H 4.364191 3.675393 5.177520 0.000000 10 H 4.970842 4.281663 5.385257 1.844661 0.000000 11 H 6.351362 5.088897 6.400104 2.931696 2.284023 12 N 3.658130 2.905602 2.893350 4.233294 3.473982 13 H 4.207016 3.195502 3.659775 3.685180 2.754131 14 H 4.357889 3.836618 3.477907 5.050476 4.024050 11 12 13 14 11 H 0.000000 12 N 4.372670 0.000000 13 H 3.384917 1.016691 0.000000 14 H 4.964167 1.014360 1.662306 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1010096 1.1794299 1.1192628 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.9737970857 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.9690135693 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.007851 -0.106889 -0.574975 2 N 2 1.830 1.100 2.976638 -0.111598 0.479797 3 O 3 1.750 1.100 1.524798 -0.206587 0.732309 4 S 4 2.018 1.100 -1.520375 0.225184 -0.707212 5 C 5 1.925 1.100 -2.001710 -1.340642 0.060282 6 H 6 1.443 1.100 -2.270567 -2.026915 -0.748451 7 H 7 1.443 1.100 -1.164075 -1.760209 0.622331 8 H 8 1.443 1.100 -2.862394 -1.201269 0.718318 9 H 9 1.443 1.100 1.952065 -1.011015 -1.176806 10 H 10 1.443 1.100 1.786525 0.824348 -1.094255 11 H 11 1.443 1.100 3.195360 0.863850 0.703072 12 N 12 1.830 1.100 -1.168312 1.144230 0.704401 13 H 13 1.443 1.100 -0.163793 1.269571 0.798698 14 H 14 1.443 1.100 -1.625135 2.048476 0.653619 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.725720572 A.U. after 7 cycles Convg = 0.7070D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033777 -0.000216481 0.000035327 2 7 0.000103872 0.000272315 -0.000106449 3 8 0.000187677 0.000111988 0.000144416 4 16 0.000038689 0.000019086 -0.000001368 5 6 -0.000266806 0.000025916 -0.000126164 6 1 -0.000024839 0.000007789 -0.000016738 7 1 -0.000028190 -0.000012397 -0.000003318 8 1 -0.000027255 0.000008303 -0.000016093 9 1 0.000002962 -0.000022702 0.000032256 10 1 -0.000017694 -0.000044330 -0.000010403 11 1 -0.000006130 0.000012846 -0.000037004 12 7 0.000053568 -0.000140786 0.000084505 13 1 0.000009211 -0.000017596 0.000010568 14 1 0.000008711 -0.000003951 0.000010465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272315 RMS 0.000090348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000047 Magnitude of corrector gradient = 0.0005799398 Magnitude of analytic gradient = 0.0005855224 Magnitude of difference = 0.0000356449 Angle between gradients (degrees)= 3.4620 Pt231 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 109 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13373 NET REACTION COORDINATE UP TO THIS POINT = 14.58484 # OF POINTS ALONG THE PATH = 231 # OF STEPS = 4 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.006717 -0.113744 -0.574041 2 7 0 2.979655 -0.104473 0.476980 3 8 0 1.529231 -0.204013 0.736055 4 16 0 -1.519882 0.225369 -0.707188 5 6 0 -2.010495 -1.339752 0.056127 6 1 0 -2.280023 -2.023332 -0.754692 7 1 0 -1.176513 -1.764266 0.620016 8 1 0 -2.872578 -1.197795 0.711811 9 1 0 1.952699 -1.023541 -1.167509 10 1 0 1.779086 0.811798 -1.100795 11 1 0 3.194667 0.874008 0.690599 12 7 0 -1.166712 1.140288 0.706780 13 1 0 -0.161884 1.262512 0.802488 14 1 0 -1.620996 2.045927 0.657703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432250 0.000000 3 O 1.397317 1.476739 0.000000 4 S 3.545367 4.664428 3.400649 0.000000 5 C 4.247140 5.157968 3.779136 1.809130 0.000000 6 H 4.696307 5.732648 4.476903 2.374179 1.094237 7 H 3.779279 4.477623 3.125525 2.416199 1.092570 8 H 5.161018 5.958115 4.512661 2.422548 1.092364 9 H 1.087591 2.145617 2.115304 3.718936 4.159829 10 H 1.088997 2.184100 2.113840 3.373724 4.508721 11 H 1.996546 1.024347 1.984407 4.959991 5.691836 12 N 3.644689 4.335274 3.012659 1.720789 2.699244 13 H 2.914060 3.441492 2.239415 2.280120 3.278139 14 H 4.397917 5.081621 3.871989 2.277627 3.460697 6 7 8 9 10 6 H 0.000000 7 H 1.781760 0.000000 8 H 1.784170 1.790517 0.000000 9 H 4.368745 3.679115 5.181265 0.000000 10 H 4.963277 4.281689 5.381634 1.844739 0.000000 11 H 6.360477 5.106142 6.411262 2.931850 2.284039 12 N 3.658395 2.905867 2.894242 4.233892 3.471737 13 H 4.208098 3.197523 3.661857 3.684886 2.755539 14 H 4.357527 3.836216 3.477228 5.052161 4.021933 11 12 13 14 11 H 0.000000 12 N 4.369530 0.000000 13 H 3.380811 1.016749 0.000000 14 H 4.956318 1.014378 1.662441 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1085550 1.1772646 1.1173889 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.8916383103 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.8868612929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.006717 -0.113744 -0.574041 2 N 2 1.830 1.100 2.979655 -0.104473 0.476980 3 O 3 1.750 1.100 1.529231 -0.204013 0.736055 4 S 4 2.018 1.100 -1.519882 0.225369 -0.707188 5 C 5 1.925 1.100 -2.010495 -1.339752 0.056127 6 H 6 1.443 1.100 -2.280023 -2.023332 -0.754692 7 H 7 1.443 1.100 -1.176513 -1.764266 0.620016 8 H 8 1.443 1.100 -2.872578 -1.197795 0.711811 9 H 9 1.443 1.100 1.952699 -1.023541 -1.167509 10 H 10 1.443 1.100 1.779086 0.811798 -1.100795 11 H 11 1.443 1.100 3.194667 0.874008 0.690599 12 N 12 1.830 1.100 -1.166712 1.140288 0.706780 13 H 13 1.443 1.100 -0.161884 1.262512 0.802488 14 H 14 1.443 1.100 -1.620996 2.045927 0.657703 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00666 SCF Done: E(RwB97XD) = -663.725744488 A.U. after 10 cycles Convg = 0.7489D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004022 -0.000186985 0.000073263 2 7 0.000060699 0.000279664 -0.000134492 3 8 0.000204721 0.000109975 0.000104080 4 16 0.000027709 -0.000015371 0.000025814 5 6 -0.000253030 0.000034882 -0.000115821 6 1 -0.000016580 0.000018041 -0.000007299 7 1 -0.000053232 0.000008576 -0.000025121 8 1 -0.000014179 0.000012381 -0.000021345 9 1 0.000011970 0.000003771 0.000047218 10 1 -0.000012698 -0.000073841 0.000013523 11 1 -0.000025756 -0.000021159 -0.000048810 12 7 0.000064517 -0.000128454 0.000076688 13 1 -0.000016456 -0.000019862 0.000002442 14 1 0.000018292 -0.000021617 0.000009858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279664 RMS 0.000088679 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt232 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.006851 -0.113660 -0.573999 2 7 0 2.979649 -0.104495 0.476982 3 8 0 1.529250 -0.204102 0.735976 4 16 0 -1.519926 0.225350 -0.707183 5 6 0 -2.010624 -1.339666 0.056103 6 1 0 -2.280142 -2.023237 -0.754703 7 1 0 -1.176684 -1.764160 0.619971 8 1 0 -2.872692 -1.197649 0.711767 9 1 0 1.952963 -1.023320 -1.167564 10 1 0 1.779160 0.811867 -1.100585 11 1 0 3.194554 0.873904 0.690721 12 7 0 -1.166688 1.140220 0.706781 13 1 0 -0.161875 1.262415 0.802426 14 1 0 -1.620944 2.045854 0.657754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432125 0.000000 3 O 1.397253 1.476705 0.000000 4 S 3.545535 4.664464 3.400677 0.000000 5 C 4.247379 5.158064 3.779212 1.809051 0.000000 6 H 4.696535 5.732715 4.476923 2.374095 1.094219 7 H 3.779499 4.477728 3.125591 2.416051 1.092519 8 H 5.161218 5.958189 4.512739 2.422462 1.092348 9 H 1.087522 2.145426 2.115210 3.719151 4.160224 10 H 1.088915 2.183944 2.113671 3.373831 4.508824 11 H 1.996356 1.024272 1.984285 4.959948 5.691794 12 N 3.644717 4.335232 3.012662 1.720773 2.699157 13 H 2.914017 3.441443 2.239418 2.280071 3.278064 14 H 4.397910 5.081549 3.871969 2.277607 3.460576 6 7 8 9 10 6 H 0.000000 7 H 1.781704 0.000000 8 H 1.784165 1.790476 0.000000 9 H 4.369150 3.679514 5.181624 0.000000 10 H 4.963404 4.281734 5.381683 1.844615 0.000000 11 H 6.360423 5.106086 6.411182 2.931591 2.283849 12 N 3.658302 2.905695 2.894150 4.233946 3.471658 13 H 4.207994 3.197388 3.661785 3.684831 2.755369 14 H 4.357416 3.836015 3.477083 5.052170 4.021839 11 12 13 14 11 H 0.000000 12 N 4.369395 0.000000 13 H 3.380686 1.016725 0.000000 14 H 4.956165 1.014360 1.662405 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1090554 1.1772209 1.1173619 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.8970356399 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.8922588908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.006851 -0.113660 -0.573999 2 N 2 1.830 1.100 2.979649 -0.104495 0.476982 3 O 3 1.750 1.100 1.529250 -0.204102 0.735976 4 S 4 2.018 1.100 -1.519926 0.225350 -0.707183 5 C 5 1.925 1.100 -2.010624 -1.339666 0.056103 6 H 6 1.443 1.100 -2.280142 -2.023237 -0.754703 7 H 7 1.443 1.100 -1.176684 -1.764160 0.619971 8 H 8 1.443 1.100 -2.872692 -1.197649 0.711767 9 H 9 1.443 1.100 1.952963 -1.023320 -1.167564 10 H 10 1.443 1.100 1.779160 0.811867 -1.100585 11 H 11 1.443 1.100 3.194554 0.873904 0.690721 12 N 12 1.830 1.100 -1.166688 1.140220 0.706781 13 H 13 1.443 1.100 -0.161875 1.262415 0.802426 14 H 14 1.443 1.100 -1.620944 2.045854 0.657754 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00666 SCF Done: E(RwB97XD) = -663.725744524 A.U. after 7 cycles Convg = 0.9197D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024827 -0.000198277 0.000021924 2 7 0.000110562 0.000247055 -0.000088500 3 8 0.000173824 0.000093144 0.000154048 4 16 0.000031501 0.000009006 0.000003829 5 6 -0.000267621 0.000033026 -0.000120574 6 1 -0.000022392 0.000009211 -0.000013990 7 1 -0.000031115 -0.000009388 -0.000004928 8 1 -0.000023403 0.000009359 -0.000015347 9 1 0.000002866 -0.000036244 0.000018003 10 1 -0.000018931 -0.000026194 -0.000021003 11 1 -0.000001031 0.000031818 -0.000030219 12 7 0.000055998 -0.000138406 0.000079213 13 1 0.000003895 -0.000016811 0.000008150 14 1 0.000010674 -0.000007300 0.000009393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267621 RMS 0.000085835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000036 Magnitude of corrector gradient = 0.0005546483 Magnitude of analytic gradient = 0.0005562741 Magnitude of difference = 0.0000221496 Angle between gradients (degrees)= 2.2787 Pt232 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 110 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13386 NET REACTION COORDINATE UP TO THIS POINT = 14.71870 # OF POINTS ALONG THE PATH = 232 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.006056 -0.120516 -0.573065 2 7 0 2.982745 -0.097077 0.474332 3 8 0 1.533773 -0.201715 0.739582 4 16 0 -1.519559 0.225474 -0.707153 5 6 0 -2.019473 -1.338630 0.052167 6 1 0 -2.289639 -2.019658 -0.760566 7 1 0 -1.189153 -1.767887 0.617852 8 1 0 -2.882851 -1.193922 0.705535 9 1 0 1.954423 -1.035841 -1.158287 10 1 0 1.771784 0.799218 -1.107143 11 1 0 3.193497 0.884427 0.678426 12 7 0 -1.165080 1.136317 0.709042 13 1 0 -0.159988 1.255524 0.805857 14 1 0 -1.616879 2.043276 0.661728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432310 0.000000 3 O 1.397386 1.476762 0.000000 4 S 3.545088 4.665907 3.405638 0.000000 5 C 4.252012 5.171253 3.793504 1.809117 0.000000 6 H 4.700520 5.746243 4.491529 2.374130 1.094223 7 H 3.787014 4.496324 3.143571 2.416257 1.092562 8 H 5.166085 5.971745 4.526831 2.422589 1.092360 9 H 1.087644 2.145732 2.115330 3.723304 4.165181 10 H 1.089051 2.184224 2.113980 3.364835 4.504223 11 H 1.996536 1.024413 1.984472 4.956506 5.701687 12 N 3.644109 4.333682 3.012486 1.720726 2.699413 13 H 2.913187 3.437471 2.235345 2.280052 3.279538 14 H 4.396859 5.076689 3.869452 2.277655 3.459903 6 7 8 9 10 6 H 0.000000 7 H 1.781711 0.000000 8 H 1.784150 1.790457 0.000000 9 H 4.374716 3.684106 5.186332 0.000000 10 H 4.955939 4.281680 5.378107 1.844835 0.000000 11 H 6.369394 5.123091 6.422015 2.931936 2.284028 12 N 3.658491 2.905735 2.894955 4.235149 3.469486 13 H 4.209027 3.199304 3.663856 3.684963 2.756723 14 H 4.356943 3.835341 3.476213 5.054465 4.019903 11 12 13 14 11 H 0.000000 12 N 4.365957 0.000000 13 H 3.376361 1.016757 0.000000 14 H 4.948023 1.014364 1.662486 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1167871 1.1749355 1.1153797 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.8073210130 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.8025508998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.006056 -0.120516 -0.573065 2 N 2 1.830 1.100 2.982745 -0.097077 0.474332 3 O 3 1.750 1.100 1.533773 -0.201715 0.739582 4 S 4 2.018 1.100 -1.519559 0.225474 -0.707153 5 C 5 1.925 1.100 -2.019473 -1.338630 0.052167 6 H 6 1.443 1.100 -2.289639 -2.019658 -0.760566 7 H 7 1.443 1.100 -1.189153 -1.767887 0.617852 8 H 8 1.443 1.100 -2.882851 -1.193922 0.705535 9 H 9 1.443 1.100 1.954423 -1.035841 -1.158287 10 H 10 1.443 1.100 1.771784 0.799218 -1.107143 11 H 11 1.443 1.100 3.193497 0.884427 0.678426 12 N 12 1.830 1.100 -1.165080 1.136317 0.709042 13 H 13 1.443 1.100 -0.159988 1.255524 0.805857 14 H 14 1.443 1.100 -1.616879 2.043276 0.661728 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00666 SCF Done: E(RwB97XD) = -663.725767544 A.U. after 10 cycles Convg = 0.8309D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027542 -0.000169461 0.000085497 2 7 0.000032901 0.000324657 -0.000160255 3 8 0.000205004 0.000104802 0.000073818 4 16 0.000021633 -0.000013284 0.000017520 5 6 -0.000250004 0.000039312 -0.000104277 6 1 -0.000021002 0.000012859 -0.000012507 7 1 -0.000049046 0.000000016 -0.000017489 8 1 -0.000017598 0.000011816 -0.000019566 9 1 0.000017888 0.000036672 0.000063165 10 1 0.000000733 -0.000113197 0.000044820 11 1 -0.000039343 -0.000071322 -0.000056223 12 7 0.000055430 -0.000129053 0.000069789 13 1 0.000002269 -0.000020645 0.000006008 14 1 0.000013595 -0.000013171 0.000009701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324657 RMS 0.000093016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt233 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.006242 -0.120266 -0.572991 2 7 0 2.982711 -0.097147 0.474305 3 8 0 1.533764 -0.201830 0.739456 4 16 0 -1.519567 0.225419 -0.707146 5 6 0 -2.019785 -1.338550 0.052155 6 1 0 -2.290059 -2.019501 -0.760610 7 1 0 -1.189612 -1.767995 0.617865 8 1 0 -2.883182 -1.193666 0.705449 9 1 0 1.954739 -1.035269 -1.158467 10 1 0 1.771989 0.799497 -1.106657 11 1 0 3.193392 0.884126 0.678741 12 7 0 -1.164990 1.136228 0.709029 13 1 0 -0.159864 1.255128 0.805964 14 1 0 -1.616545 2.043301 0.661673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432081 0.000000 3 O 1.397285 1.476723 0.000000 4 S 3.545254 4.665874 3.405588 0.000000 5 C 4.252520 5.171486 3.793709 1.809076 0.000000 6 H 4.701117 5.746526 4.491742 2.374065 1.094225 7 H 3.787695 4.496735 3.143952 2.416242 1.092538 8 H 5.166533 5.971975 4.527064 2.422534 1.092355 9 H 1.087504 2.145401 2.115172 3.723416 4.165865 10 H 1.088870 2.183863 2.113656 3.365044 4.504625 11 H 1.996237 1.024245 1.984276 4.956467 5.701765 12 N 3.644046 4.333560 3.012408 1.720712 2.699386 13 H 2.912943 3.437211 2.235067 2.280042 3.279436 14 H 4.396590 5.076395 3.869252 2.277666 3.459918 6 7 8 9 10 6 H 0.000000 7 H 1.781694 0.000000 8 H 1.784132 1.790448 0.000000 9 H 4.375536 3.684995 5.186979 0.000000 10 H 4.956484 4.282181 5.378387 1.844573 0.000000 11 H 6.369538 5.123297 6.422047 2.931497 2.283680 12 N 3.658448 2.905758 2.894927 4.235051 3.469287 13 H 4.208928 3.199224 3.663762 3.684623 2.756406 14 H 4.356933 3.835384 3.476239 5.054164 4.019478 11 12 13 14 11 H 0.000000 12 N 4.365773 0.000000 13 H 3.376115 1.016766 0.000000 14 H 4.947674 1.014359 1.662515 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1174828 1.1748789 1.1153500 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.8146641946 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.8098945961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.006242 -0.120266 -0.572991 2 N 2 1.830 1.100 2.982711 -0.097147 0.474305 3 O 3 1.750 1.100 1.533764 -0.201830 0.739456 4 S 4 2.018 1.100 -1.519567 0.225419 -0.707146 5 C 5 1.925 1.100 -2.019785 -1.338550 0.052155 6 H 6 1.443 1.100 -2.290059 -2.019501 -0.760610 7 H 7 1.443 1.100 -1.189612 -1.767995 0.617865 8 H 8 1.443 1.100 -2.883182 -1.193666 0.705449 9 H 9 1.443 1.100 1.954739 -1.035269 -1.158467 10 H 10 1.443 1.100 1.771989 0.799497 -1.106657 11 H 11 1.443 1.100 3.193392 0.884126 0.678741 12 N 12 1.830 1.100 -1.164990 1.136228 0.709029 13 H 13 1.443 1.100 -0.159864 1.255128 0.805964 14 H 14 1.443 1.100 -1.616545 2.043301 0.661673 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00666 SCF Done: E(RwB97XD) = -663.725767624 A.U. after 8 cycles Convg = 0.6489D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016455 -0.000183722 0.000017782 2 7 0.000112746 0.000224448 -0.000073510 3 8 0.000165021 0.000076769 0.000154900 4 16 0.000028208 -0.000001423 0.000007196 5 6 -0.000269485 0.000034571 -0.000114166 6 1 -0.000020375 0.000010645 -0.000010761 7 1 -0.000036817 -0.000004730 -0.000009028 8 1 -0.000019390 0.000009918 -0.000014638 9 1 0.000003402 -0.000046805 0.000008274 10 1 -0.000022234 -0.000010821 -0.000031423 11 1 0.000002362 0.000051333 -0.000025519 12 7 0.000065878 -0.000133317 0.000077151 13 1 -0.000006259 -0.000016500 0.000005706 14 1 0.000013399 -0.000010366 0.000008036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269485 RMS 0.000082573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000303 Magnitude of corrector gradient = 0.0005384557 Magnitude of analytic gradient = 0.0005351337 Magnitude of difference = 0.0000642907 Angle between gradients (degrees)= 6.8571 Pt233 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 111 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13381 NET REACTION COORDINATE UP TO THIS POINT = 14.85251 # OF POINTS ALONG THE PATH = 233 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.005728 -0.127107 -0.572048 2 7 0 2.985771 -0.089463 0.471781 3 8 0 1.538277 -0.199740 0.742872 4 16 0 -1.519275 0.225503 -0.707110 5 6 0 -2.028721 -1.337400 0.048351 6 1 0 -2.299733 -2.015867 -0.766242 7 1 0 -1.202170 -1.771576 0.615797 8 1 0 -2.893308 -1.189707 0.699442 9 1 0 1.957040 -1.047670 -1.149268 10 1 0 1.764579 0.786747 -1.113104 11 1 0 3.191794 0.894924 0.666673 12 7 0 -1.163327 1.132337 0.711220 13 1 0 -0.157941 1.248295 0.809157 14 1 0 -1.612455 2.040700 0.665595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432298 0.000000 3 O 1.397426 1.476784 0.000000 4 S 3.545169 4.667379 3.410558 0.000000 5 C 4.257522 5.184764 3.807901 1.809123 0.000000 6 H 4.705542 5.760234 4.506225 2.374101 1.094224 7 H 3.795506 4.515429 3.161782 2.416395 1.092561 8 H 5.171689 5.985477 4.541020 2.422638 1.092357 9 H 1.087653 2.145751 2.115310 3.728436 4.171873 10 H 1.089047 2.184242 2.114005 3.356117 4.500012 11 H 1.996429 1.024425 1.984494 4.952734 5.711337 12 N 3.643609 4.331875 3.012324 1.720670 2.699612 13 H 2.912202 3.433125 2.231223 2.280000 3.280925 14 H 4.395725 5.071375 3.866867 2.277705 3.459166 6 7 8 9 10 6 H 0.000000 7 H 1.781673 0.000000 8 H 1.784125 1.790396 0.000000 9 H 4.382263 3.690542 5.192665 0.000000 10 H 4.949100 4.282022 5.374719 1.844840 0.000000 11 H 6.378309 5.140012 6.432358 2.931882 2.283911 12 N 3.658620 2.905740 2.895662 4.236807 3.467020 13 H 4.209978 3.201160 3.665805 3.685108 2.757571 14 H 4.356403 3.834614 3.475235 5.056980 4.017528 11 12 13 14 11 H 0.000000 12 N 4.361815 0.000000 13 H 3.371334 1.016779 0.000000 14 H 4.938989 1.014358 1.662567 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1253888 1.1725415 1.1133164 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.7218574202 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.7170945225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.005728 -0.127107 -0.572048 2 N 2 1.830 1.100 2.985771 -0.089463 0.471781 3 O 3 1.750 1.100 1.538277 -0.199740 0.742872 4 S 4 2.018 1.100 -1.519275 0.225503 -0.707110 5 C 5 1.925 1.100 -2.028721 -1.337400 0.048351 6 H 6 1.443 1.100 -2.299733 -2.015867 -0.766242 7 H 7 1.443 1.100 -1.202170 -1.771576 0.615797 8 H 8 1.443 1.100 -2.893308 -1.189707 0.699442 9 H 9 1.443 1.100 1.957040 -1.047670 -1.149268 10 H 10 1.443 1.100 1.764579 0.786747 -1.113104 11 H 11 1.443 1.100 3.191794 0.894924 0.666673 12 N 12 1.830 1.100 -1.163327 1.132337 0.711220 13 H 13 1.443 1.100 -0.157941 1.248295 0.809157 14 H 14 1.443 1.100 -1.612455 2.040700 0.665595 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725790127 A.U. after 10 cycles Convg = 0.8414D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035795 -0.000155762 0.000077015 2 7 0.000022757 0.000339881 -0.000162068 3 8 0.000203339 0.000095317 0.000069484 4 16 0.000019873 -0.000017603 0.000019149 5 6 -0.000251252 0.000040320 -0.000100229 6 1 -0.000021860 0.000013825 -0.000011428 7 1 -0.000051784 -0.000004492 -0.000015617 8 1 -0.000020453 0.000012242 -0.000017420 9 1 0.000019879 0.000041776 0.000062184 10 1 0.000007161 -0.000119894 0.000052182 11 1 -0.000040057 -0.000084288 -0.000051839 12 7 0.000053007 -0.000128516 0.000062813 13 1 0.000010328 -0.000022292 0.000007282 14 1 0.000013267 -0.000010516 0.000008494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339881 RMS 0.000093651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt234 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.005936 -0.126680 -0.571975 2 7 0 2.985728 -0.089599 0.471743 3 8 0 1.538260 -0.199816 0.742729 4 16 0 -1.519239 0.225390 -0.707095 5 6 0 -2.029205 -1.337322 0.048368 6 1 0 -2.300395 -2.015668 -0.766272 7 1 0 -1.202898 -1.771841 0.615890 8 1 0 -2.893838 -1.189338 0.699339 9 1 0 1.957300 -1.046813 -1.149576 10 1 0 1.764932 0.787284 -1.112461 11 1 0 3.191795 0.894454 0.667169 12 7 0 -1.163183 1.132234 0.711178 13 1 0 -0.157729 1.247657 0.809373 14 1 0 -1.611866 2.040810 0.665370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432032 0.000000 3 O 1.397324 1.476734 0.000000 4 S 3.545288 4.667291 3.410438 0.000000 5 C 4.258267 5.185133 3.808262 1.809104 0.000000 6 H 4.706433 5.760687 4.506626 2.374036 1.094229 7 H 3.796603 4.516115 3.162482 2.416463 1.092553 8 H 5.172356 5.985860 4.541424 2.422609 1.092361 9 H 1.087490 2.145367 2.115140 3.728353 4.172731 10 H 1.088825 2.183797 2.113641 3.356460 4.500772 11 H 1.996109 1.024214 1.984267 4.952786 5.711617 12 N 3.643440 4.331704 3.012166 1.720651 2.699633 13 H 2.911764 3.432720 2.230694 2.280003 3.280802 14 H 4.395171 5.070898 3.866482 2.277716 3.459283 6 7 8 9 10 6 H 0.000000 7 H 1.781664 0.000000 8 H 1.784100 1.790406 0.000000 9 H 4.383328 3.691800 5.193490 0.000000 10 H 4.950078 4.283029 5.375295 1.844532 0.000000 11 H 6.378692 5.140533 6.432585 2.931392 2.283529 12 N 3.658606 2.905910 2.895688 4.236515 3.466772 13 H 4.209865 3.201122 3.665699 3.684483 2.757175 14 H 4.356453 3.834842 3.475409 5.056322 4.016812 11 12 13 14 11 H 0.000000 12 N 4.361686 0.000000 13 H 3.371095 1.016810 0.000000 14 H 4.938552 1.014360 1.662632 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1262682 1.1724698 1.1132852 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.7299441509 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.7251819568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.005936 -0.126680 -0.571975 2 N 2 1.830 1.100 2.985728 -0.089599 0.471743 3 O 3 1.750 1.100 1.538260 -0.199816 0.742729 4 S 4 2.018 1.100 -1.519239 0.225390 -0.707095 5 C 5 1.925 1.100 -2.029205 -1.337322 0.048368 6 H 6 1.443 1.100 -2.300395 -2.015668 -0.766272 7 H 7 1.443 1.100 -1.202898 -1.771841 0.615890 8 H 8 1.443 1.100 -2.893838 -1.189338 0.699339 9 H 9 1.443 1.100 1.957300 -1.046813 -1.149576 10 H 10 1.443 1.100 1.764932 0.787284 -1.112461 11 H 11 1.443 1.100 3.191795 0.894454 0.667169 12 N 12 1.830 1.100 -1.163183 1.132234 0.711178 13 H 13 1.443 1.100 -0.157729 1.247657 0.809373 14 H 14 1.443 1.100 -1.611866 2.040810 0.665370 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725790231 A.U. after 9 cycles Convg = 0.2221D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011035 -0.000174767 0.000012282 2 7 0.000117666 0.000206153 -0.000059636 3 8 0.000158785 0.000064049 0.000154681 4 16 0.000026817 -0.000015707 0.000011393 5 6 -0.000273602 0.000037296 -0.000106956 6 1 -0.000019724 0.000012366 -0.000009031 7 1 -0.000044719 -0.000000872 -0.000013484 8 1 -0.000016147 0.000010903 -0.000015070 9 1 0.000003378 -0.000055815 -0.000000085 10 1 -0.000025715 0.000004005 -0.000040587 11 1 0.000006683 0.000071824 -0.000019641 12 7 0.000076745 -0.000128793 0.000074843 13 1 -0.000015771 -0.000017221 0.000003831 14 1 0.000016639 -0.000013421 0.000007460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273602 RMS 0.000081115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000619 Magnitude of corrector gradient = 0.0005321876 Magnitude of analytic gradient = 0.0005256865 Magnitude of difference = 0.0001072124 Angle between gradients (degrees)= 11.6122 Pt234 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.005998 -0.126588 -0.572022 2 7 0 2.985737 -0.089574 0.471818 3 8 0 1.538252 -0.199908 0.742674 4 16 0 -1.519242 0.225357 -0.707095 5 6 0 -2.029318 -1.337271 0.048404 6 1 0 -2.300537 -2.015649 -0.766183 7 1 0 -1.203024 -1.771789 0.615905 8 1 0 -2.893882 -1.189206 0.699427 9 1 0 1.957454 -1.046706 -1.149732 10 1 0 1.764951 0.787448 -1.112493 11 1 0 3.191721 0.894549 0.667305 12 7 0 -1.163141 1.132211 0.711166 13 1 0 -0.157710 1.247683 0.809267 14 1 0 -1.611826 2.040775 0.665321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432082 0.000000 3 O 1.397350 1.476735 0.000000 4 S 3.545339 4.667317 3.410418 0.000000 5 C 4.258457 5.185248 3.808302 1.809078 0.000000 6 H 4.706643 5.760824 4.506646 2.374031 1.094216 7 H 3.796799 4.516229 3.162511 2.416384 1.092531 8 H 5.172482 5.985893 4.541409 2.422588 1.092349 9 H 1.087531 2.145435 2.115182 3.728469 4.173045 10 H 1.088886 2.183925 2.113743 3.356519 4.500955 11 H 1.996144 1.024277 1.984308 4.952773 5.711682 12 N 3.643431 4.331654 3.012152 1.720656 2.699603 13 H 2.911737 3.432693 2.230749 2.279972 3.280825 14 H 4.395126 5.070839 3.866476 2.277683 3.459202 6 7 8 9 10 6 H 0.000000 7 H 1.781619 0.000000 8 H 1.784119 1.790357 0.000000 9 H 4.383656 3.692132 5.193761 0.000000 10 H 4.950301 4.283215 5.375402 1.844604 0.000000 11 H 6.378796 5.140602 6.432545 2.931469 2.283599 12 N 3.658586 2.905835 2.895613 4.236594 3.466745 13 H 4.209879 3.201137 3.665669 3.684537 2.757102 14 H 4.356386 3.834736 3.475285 5.056354 4.016725 11 12 13 14 11 H 0.000000 12 N 4.361563 0.000000 13 H 3.370986 1.016784 0.000000 14 H 4.938411 1.014351 1.662579 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1263896 1.1724407 1.1132738 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.7284602126 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.7236980514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.005998 -0.126588 -0.572022 2 N 2 1.830 1.100 2.985737 -0.089574 0.471818 3 O 3 1.750 1.100 1.538252 -0.199908 0.742674 4 S 4 2.018 1.100 -1.519242 0.225357 -0.707095 5 C 5 1.925 1.100 -2.029318 -1.337271 0.048404 6 H 6 1.443 1.100 -2.300537 -2.015649 -0.766183 7 H 7 1.443 1.100 -1.203024 -1.771789 0.615905 8 H 8 1.443 1.100 -2.893882 -1.189206 0.699427 9 H 9 1.443 1.100 1.957454 -1.046706 -1.149732 10 H 10 1.443 1.100 1.764951 0.787448 -1.112493 11 H 11 1.443 1.100 3.191721 0.894549 0.667305 12 N 12 1.830 1.100 -1.163141 1.132211 0.711166 13 H 13 1.443 1.100 -0.157710 1.247683 0.809267 14 H 14 1.443 1.100 -1.611826 2.040775 0.665321 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725790242 A.U. after 7 cycles Convg = 0.5646D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008656 -0.000177996 0.000015604 2 7 0.000104824 0.000259010 -0.000080708 3 8 0.000165245 0.000070319 0.000134002 4 16 0.000025415 -0.000007660 0.000004046 5 6 -0.000267146 0.000037452 -0.000103209 6 1 -0.000026175 0.000009420 -0.000015032 7 1 -0.000034247 -0.000009377 -0.000004831 8 1 -0.000026092 0.000011099 -0.000014991 9 1 0.000005141 -0.000031598 0.000015152 10 1 -0.000014516 -0.000028258 -0.000013521 11 1 -0.000001705 0.000024052 -0.000023791 12 7 0.000059126 -0.000132163 0.000069035 13 1 0.000007364 -0.000018444 0.000008736 14 1 0.000011421 -0.000005857 0.000009508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267146 RMS 0.000082274 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000027 Magnitude of corrector gradient = 0.0005332596 Magnitude of analytic gradient = 0.0005331977 Magnitude of difference = 0.0000206141 Angle between gradients (degrees)= 2.2151 Pt234 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.005945 -0.126802 -0.572020 2 7 0 2.985754 -0.089396 0.471806 3 8 0 1.538287 -0.199788 0.742782 4 16 0 -1.519252 0.225355 -0.707090 5 6 0 -2.029005 -1.337296 0.048506 6 1 0 -2.300155 -2.015748 -0.766040 7 1 0 -1.202625 -1.771648 0.615977 8 1 0 -2.893556 -1.189341 0.699566 9 1 0 1.957419 -1.047121 -1.149493 10 1 0 1.764819 0.787096 -1.112753 11 1 0 3.191692 0.894823 0.667028 12 7 0 -1.163220 1.132320 0.711106 13 1 0 -0.157812 1.248004 0.809116 14 1 0 -1.612102 2.040781 0.665302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432130 0.000000 3 O 1.397402 1.476745 0.000000 4 S 3.545316 4.667327 3.410486 0.000000 5 C 4.258071 5.185002 3.808086 1.809047 0.000000 6 H 4.706194 5.760550 4.506428 2.373990 1.094214 7 H 3.796284 4.515891 3.162186 2.416357 1.092515 8 H 5.172139 5.985653 4.541180 2.422552 1.092345 9 H 1.087574 2.145535 2.115266 3.728559 4.172646 10 H 1.088919 2.183975 2.113827 3.356372 4.500518 11 H 1.996235 1.024310 1.984354 4.952715 5.711446 12 N 3.643543 4.331724 3.012251 1.720647 2.699561 13 H 2.911953 3.432845 2.230976 2.279958 3.280803 14 H 4.395412 5.071033 3.866666 2.277686 3.459141 6 7 8 9 10 6 H 0.000000 7 H 1.781609 0.000000 8 H 1.784117 1.790340 0.000000 9 H 4.383174 3.691572 5.193381 0.000000 10 H 4.949764 4.282687 5.375059 1.844667 0.000000 11 H 6.378519 5.140302 6.432344 2.931608 2.283679 12 N 3.658541 2.905793 2.895567 4.236765 3.466850 13 H 4.209849 3.201130 3.665644 3.684827 2.757268 14 H 4.356328 3.834674 3.475197 5.056689 4.017064 11 12 13 14 11 H 0.000000 12 N 4.361606 0.000000 13 H 3.371069 1.016775 0.000000 14 H 4.938589 1.014345 1.662569 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1260753 1.1724848 1.1132956 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.7278939973 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.7231315772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.005945 -0.126802 -0.572020 2 N 2 1.830 1.100 2.985754 -0.089396 0.471806 3 O 3 1.750 1.100 1.538287 -0.199788 0.742782 4 S 4 2.018 1.100 -1.519252 0.225355 -0.707090 5 C 5 1.925 1.100 -2.029005 -1.337296 0.048506 6 H 6 1.443 1.100 -2.300155 -2.015748 -0.766040 7 H 7 1.443 1.100 -1.202625 -1.771648 0.615977 8 H 8 1.443 1.100 -2.893556 -1.189341 0.699566 9 H 9 1.443 1.100 1.957419 -1.047121 -1.149493 10 H 10 1.443 1.100 1.764819 0.787096 -1.112753 11 H 11 1.443 1.100 3.191692 0.894823 0.667028 12 N 12 1.830 1.100 -1.163220 1.132320 0.711106 13 H 13 1.443 1.100 -0.157812 1.248004 0.809116 14 H 14 1.443 1.100 -1.612102 2.040781 0.665302 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725790214 A.U. after 7 cycles Convg = 0.8737D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001372 -0.000175640 0.000045951 2 7 0.000087350 0.000270213 -0.000096897 3 8 0.000179271 0.000076628 0.000096803 4 16 0.000027730 0.000000927 -0.000001554 5 6 -0.000276623 0.000033311 -0.000106610 6 1 -0.000027201 0.000006848 -0.000014817 7 1 -0.000025712 -0.000013443 0.000000137 8 1 -0.000028517 0.000009946 -0.000013550 9 1 0.000009434 -0.000006769 0.000034682 10 1 -0.000013107 -0.000048210 0.000000424 11 1 -0.000012190 0.000000162 -0.000034121 12 7 0.000058475 -0.000135371 0.000071019 13 1 0.000013371 -0.000017845 0.000010335 14 1 0.000009093 -0.000000757 0.000008198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276623 RMS 0.000083919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000103 Magnitude of corrector gradient = 0.0005314765 Magnitude of analytic gradient = 0.0005438552 Magnitude of difference = 0.0000651976 Angle between gradients (degrees)= 6.8258 Pt234 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.005967 -0.126612 -0.571992 2 7 0 2.985733 -0.089563 0.471774 3 8 0 1.538263 -0.199877 0.742716 4 16 0 -1.519229 0.225370 -0.707094 5 6 0 -2.029235 -1.337293 0.048397 6 1 0 -2.300452 -2.015655 -0.766215 7 1 0 -1.202935 -1.771818 0.615901 8 1 0 -2.893819 -1.189267 0.699410 9 1 0 1.957391 -1.046717 -1.149678 10 1 0 1.764925 0.787391 -1.112448 11 1 0 3.191743 0.894520 0.667252 12 7 0 -1.163168 1.132236 0.711170 13 1 0 -0.157727 1.247684 0.809332 14 1 0 -1.611846 2.040809 0.665323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432049 0.000000 3 O 1.397345 1.476737 0.000000 4 S 3.545300 4.667291 3.410431 0.000000 5 C 4.258343 5.185170 3.808259 1.809085 0.000000 6 H 4.706532 5.760747 4.506623 2.374026 1.094224 7 H 3.796688 4.516159 3.162474 2.416426 1.092541 8 H 5.172388 5.985842 4.541378 2.422591 1.092353 9 H 1.087508 2.145400 2.115174 3.728401 4.172889 10 H 1.088851 2.183846 2.113696 3.356464 4.500833 11 H 1.996122 1.024242 1.984288 4.952762 5.711619 12 N 3.643435 4.331684 3.012183 1.720656 2.699613 13 H 2.911755 3.432713 2.230752 2.279991 3.280803 14 H 4.395138 5.070867 3.866504 2.277702 3.459246 6 7 8 9 10 6 H 0.000000 7 H 1.781641 0.000000 8 H 1.784113 1.790371 0.000000 9 H 4.383504 3.691977 5.193619 0.000000 10 H 4.950175 4.283098 5.375305 1.844554 0.000000 11 H 6.378727 5.140543 6.432517 2.931427 2.283554 12 N 3.658592 2.905888 2.895628 4.236564 3.466732 13 H 4.209869 3.201135 3.665653 3.684524 2.757118 14 H 4.356418 3.834811 3.475343 5.056332 4.016729 11 12 13 14 11 H 0.000000 12 N 4.361616 0.000000 13 H 3.371033 1.016797 0.000000 14 H 4.938467 1.014357 1.662603 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1263055 1.1724603 1.1132846 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.7293903202 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.7246281156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.005967 -0.126612 -0.571992 2 N 2 1.830 1.100 2.985733 -0.089563 0.471774 3 O 3 1.750 1.100 1.538263 -0.199877 0.742716 4 S 4 2.018 1.100 -1.519229 0.225370 -0.707094 5 C 5 1.925 1.100 -2.029235 -1.337293 0.048397 6 H 6 1.443 1.100 -2.300452 -2.015655 -0.766215 7 H 7 1.443 1.100 -1.202935 -1.771818 0.615901 8 H 8 1.443 1.100 -2.893819 -1.189267 0.699410 9 H 9 1.443 1.100 1.957391 -1.046717 -1.149678 10 H 10 1.443 1.100 1.764925 0.787391 -1.112448 11 H 11 1.443 1.100 3.191743 0.894520 0.667252 12 N 12 1.830 1.100 -1.163168 1.132236 0.711170 13 H 13 1.443 1.100 -0.157727 1.247684 0.809332 14 H 14 1.443 1.100 -1.611846 2.040809 0.665323 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725790219 A.U. after 8 cycles Convg = 0.4744D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012629 -0.000175879 0.000015603 2 7 0.000113383 0.000228922 -0.000066538 3 8 0.000164042 0.000067281 0.000139059 4 16 0.000027318 -0.000009280 0.000008051 5 6 -0.000270822 0.000034843 -0.000105998 6 1 -0.000023121 0.000011370 -0.000010750 7 1 -0.000037904 -0.000005112 -0.000009244 8 1 -0.000023117 0.000011132 -0.000014825 9 1 0.000004090 -0.000046154 0.000008407 10 1 -0.000021800 -0.000009000 -0.000028145 11 1 0.000002822 0.000050480 -0.000021458 12 7 0.000067623 -0.000129597 0.000071464 13 1 -0.000004093 -0.000018262 0.000005929 14 1 0.000014208 -0.000010745 0.000008444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270822 RMS 0.000080995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000124 Magnitude of corrector gradient = 0.0005300481 Magnitude of analytic gradient = 0.0005249077 Magnitude of difference = 0.0000599229 Angle between gradients (degrees)= 6.4885 Pt234 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 112 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13359 NET REACTION COORDINATE UP TO THIS POINT = 14.98610 # OF POINTS ALONG THE PATH = 234 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.005707 -0.133170 -0.571024 2 7 0 2.988755 -0.081774 0.469318 3 8 0 1.542764 -0.197915 0.745966 4 16 0 -1.518923 0.225322 -0.707038 5 6 0 -2.038500 -1.336041 0.044737 6 1 0 -2.310631 -2.011882 -0.771671 7 1 0 -1.215996 -1.775503 0.613994 8 1 0 -2.904244 -1.184931 0.693512 9 1 0 1.960238 -1.058580 -1.140703 10 1 0 1.757719 0.774947 -1.118527 11 1 0 3.189901 0.905258 0.655615 12 7 0 -1.161376 1.128322 0.713261 13 1 0 -0.155648 1.240521 0.812505 14 1 0 -1.607365 2.038296 0.668991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432248 0.000000 3 O 1.397487 1.476791 0.000000 4 S 3.545424 4.668755 3.415300 0.000000 5 C 4.263997 5.198726 3.822631 1.809137 0.000000 6 H 4.711750 5.774847 4.521321 2.374038 1.094229 7 H 3.805377 4.535370 3.180717 2.416648 1.092563 8 H 5.178114 5.999554 4.555528 2.422698 1.092362 9 H 1.087651 2.145731 2.115312 3.733768 4.179971 10 H 1.089006 2.184186 2.114001 3.347804 4.496747 11 H 1.996319 1.024401 1.984493 4.948955 5.721256 12 N 3.642960 4.329830 3.012034 1.720609 2.699880 13 H 2.910779 3.428340 2.226686 2.279946 3.282266 14 H 4.393994 5.065460 3.863920 2.277751 3.458572 6 7 8 9 10 6 H 0.000000 7 H 1.781619 0.000000 8 H 1.784092 1.790329 0.000000 9 H 4.391501 3.698838 5.200335 0.000000 10 H 4.943500 4.283621 5.372011 1.844810 0.000000 11 H 6.387698 5.157532 6.442742 2.931806 2.283791 12 N 3.658782 2.906035 2.896397 4.238418 3.464309 13 H 4.210900 3.203146 3.667663 3.684815 2.758010 14 H 4.355919 3.834222 3.474434 5.058993 4.014357 11 12 13 14 11 H 0.000000 12 N 4.357372 0.000000 13 H 3.365964 1.016822 0.000000 14 H 4.929271 1.014356 1.662685 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1347146 1.1700601 1.1112066 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.6355382244 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.6307830395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.005707 -0.133170 -0.571024 2 N 2 1.830 1.100 2.988755 -0.081774 0.469318 3 O 3 1.750 1.100 1.542764 -0.197915 0.745966 4 S 4 2.018 1.100 -1.518923 0.225322 -0.707038 5 C 5 1.925 1.100 -2.038500 -1.336041 0.044737 6 H 6 1.443 1.100 -2.310631 -2.011882 -0.771671 7 H 7 1.443 1.100 -1.215996 -1.775503 0.613994 8 H 8 1.443 1.100 -2.904244 -1.184931 0.693512 9 H 9 1.443 1.100 1.960238 -1.058580 -1.140703 10 H 10 1.443 1.100 1.757719 0.774947 -1.118527 11 H 11 1.443 1.100 3.189901 0.905258 0.655615 12 N 12 1.830 1.100 -1.161376 1.128322 0.713261 13 H 13 1.443 1.100 -0.155648 1.240521 0.812505 14 H 14 1.443 1.100 -1.607365 2.038296 0.668991 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725812537 A.U. after 10 cycles Convg = 0.8694D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030792 -0.000150575 0.000073701 2 7 0.000029174 0.000329699 -0.000148715 3 8 0.000205075 0.000082107 0.000060048 4 16 0.000014518 -0.000027871 0.000019515 5 6 -0.000265589 0.000040924 -0.000095152 6 1 -0.000022501 0.000015122 -0.000009233 7 1 -0.000053524 -0.000001933 -0.000017666 8 1 -0.000018973 0.000013238 -0.000018115 9 1 0.000020117 0.000039983 0.000059822 10 1 0.000012927 -0.000106929 0.000046350 11 1 -0.000034301 -0.000071413 -0.000046093 12 7 0.000061972 -0.000127199 0.000061380 13 1 0.000004601 -0.000022572 0.000006363 14 1 0.000015712 -0.000012581 0.000007795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329699 RMS 0.000091701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt235 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.005908 -0.132779 -0.570958 2 7 0 2.988727 -0.081966 0.469295 3 8 0 1.542758 -0.198006 0.745821 4 16 0 -1.518925 0.225243 -0.707027 5 6 0 -2.038940 -1.335967 0.044718 6 1 0 -2.311253 -2.011681 -0.771736 7 1 0 -1.216629 -1.775734 0.613992 8 1 0 -2.904694 -1.184613 0.693420 9 1 0 1.960454 -1.057773 -1.141009 10 1 0 1.758179 0.775478 -1.117922 11 1 0 3.189957 0.904754 0.656102 12 7 0 -1.161258 1.128219 0.713240 13 1 0 -0.155478 1.239963 0.812685 14 1 0 -1.606867 2.038373 0.668841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432005 0.000000 3 O 1.397379 1.476740 0.000000 4 S 3.545581 4.668730 3.415232 0.000000 5 C 4.264682 5.199060 3.822964 1.809119 0.000000 6 H 4.712586 5.775271 4.521703 2.373984 1.094231 7 H 3.806331 4.535946 3.181323 2.416689 1.092549 8 H 5.178709 5.999873 4.555872 2.422664 1.092362 9 H 1.087492 2.145373 2.115135 3.733704 4.180728 10 H 1.088793 2.183739 2.113673 3.348284 4.497559 11 H 1.996026 1.024209 1.984286 4.949083 5.721536 12 N 3.642832 4.329716 3.011916 1.720596 2.699900 13 H 2.910408 3.428037 2.226259 2.279950 3.282166 14 H 4.393535 5.065091 3.863606 2.277760 3.458668 6 7 8 9 10 6 H 0.000000 7 H 1.781605 0.000000 8 H 1.784068 1.790334 0.000000 9 H 4.392469 3.699912 5.201046 0.000000 10 H 4.944530 4.284588 5.372644 1.844520 0.000000 11 H 6.388084 5.157982 6.442951 2.931347 2.283389 12 N 3.658772 2.906176 2.896403 4.238146 3.464202 13 H 4.210813 3.203115 3.667558 3.684247 2.757730 14 H 4.355957 3.834410 3.474564 5.058404 4.013846 11 12 13 14 11 H 0.000000 12 N 4.357324 0.000000 13 H 3.365831 1.016843 0.000000 14 H 4.928973 1.014356 1.662733 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1355228 1.1699763 1.1111609 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.6422689936 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.6375145311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.005908 -0.132779 -0.570958 2 N 2 1.830 1.100 2.988727 -0.081966 0.469295 3 O 3 1.750 1.100 1.542758 -0.198006 0.745821 4 S 4 2.018 1.100 -1.518925 0.225243 -0.707027 5 C 5 1.925 1.100 -2.038940 -1.335967 0.044718 6 H 6 1.443 1.100 -2.311253 -2.011681 -0.771736 7 H 7 1.443 1.100 -1.216629 -1.775734 0.613992 8 H 8 1.443 1.100 -2.904694 -1.184613 0.693420 9 H 9 1.443 1.100 1.960454 -1.057773 -1.141009 10 H 10 1.443 1.100 1.758179 0.775478 -1.117922 11 H 11 1.443 1.100 3.189957 0.904754 0.656102 12 N 12 1.830 1.100 -1.161258 1.128219 0.713240 13 H 13 1.443 1.100 -0.155478 1.239963 0.812685 14 H 14 1.443 1.100 -1.606867 2.038373 0.668841 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.725812621 A.U. after 8 cycles Convg = 0.9166D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000606 -0.000166349 0.000012735 2 7 0.000120848 0.000204555 -0.000052292 3 8 0.000158330 0.000057635 0.000145251 4 16 0.000021681 -0.000023983 0.000012250 5 6 -0.000284040 0.000040587 -0.000103099 6 1 -0.000021102 0.000013358 -0.000008208 7 1 -0.000045262 -0.000001570 -0.000012821 8 1 -0.000017504 0.000011807 -0.000014221 9 1 0.000004591 -0.000055113 -0.000000732 10 1 -0.000026490 0.000009323 -0.000042311 11 1 0.000006833 0.000071500 -0.000017731 12 7 0.000079006 -0.000129740 0.000070478 13 1 -0.000013938 -0.000018231 0.000003756 14 1 0.000017653 -0.000013780 0.000006944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284040 RMS 0.000080837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000601 Magnitude of corrector gradient = 0.0005294633 Magnitude of analytic gradient = 0.0005238823 Magnitude of difference = 0.0001102580 Angle between gradients (degrees)= 12.0015 Pt235 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 113 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13373 NET REACTION COORDINATE UP TO THIS POINT = 15.11983 # OF POINTS ALONG THE PATH = 235 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.006070 -0.139078 -0.569990 2 7 0 2.991798 -0.074038 0.467037 3 8 0 1.547307 -0.196305 0.748824 4 16 0 -1.518730 0.225103 -0.706964 5 6 0 -2.048521 -1.334570 0.041235 6 1 0 -2.321982 -2.007784 -0.776894 7 1 0 -1.230055 -1.779387 0.612139 8 1 0 -2.915241 -1.179880 0.687855 9 1 0 1.964183 -1.069138 -1.132309 10 1 0 1.751331 0.763341 -1.123754 11 1 0 3.187813 0.915562 0.645001 12 7 0 -1.159351 1.124288 0.715229 13 1 0 -0.153291 1.232701 0.815602 14 1 0 -1.602166 2.035872 0.672343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432241 0.000000 3 O 1.397501 1.476789 0.000000 4 S 3.546210 4.670398 3.420159 0.000000 5 C 4.271125 5.212971 3.837488 1.809160 0.000000 6 H 4.718783 5.789905 4.536593 2.374003 1.094227 7 H 3.815829 4.555580 3.199777 2.416887 1.092557 8 H 5.185050 6.013714 4.570063 2.422754 1.092359 9 H 1.087644 2.145722 2.115251 3.739874 4.189207 10 H 1.088993 2.184165 2.114024 3.340167 4.494142 11 H 1.996242 1.024403 1.984512 4.945309 5.731215 12 N 3.642495 4.327773 3.011826 1.720558 2.700162 13 H 2.909378 3.423543 2.222285 2.279887 3.283660 14 H 4.392398 5.059483 3.861042 2.277791 3.457949 6 7 8 9 10 6 H 0.000000 7 H 1.781540 0.000000 8 H 1.784060 1.790249 0.000000 9 H 4.402111 3.708195 5.209034 0.000000 10 H 4.938758 4.285727 5.369816 1.844820 0.000000 11 H 6.397310 5.175073 6.452905 2.931746 2.283669 12 N 3.658964 2.906364 2.897082 4.240398 3.461822 13 H 4.211889 3.205229 3.669500 3.684632 2.758438 14 H 4.355408 3.833835 3.473538 5.061294 4.011388 11 12 13 14 11 H 0.000000 12 N 4.352738 0.000000 13 H 3.360454 1.016851 0.000000 14 H 4.919323 1.014352 1.662783 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1444115 1.1674235 1.1089629 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.5421910407 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.5374440428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.006070 -0.139078 -0.569990 2 N 2 1.830 1.100 2.991798 -0.074038 0.467037 3 O 3 1.750 1.100 1.547307 -0.196305 0.748824 4 S 4 2.018 1.100 -1.518730 0.225103 -0.706964 5 C 5 1.925 1.100 -2.048521 -1.334570 0.041235 6 H 6 1.443 1.100 -2.321982 -2.007784 -0.776894 7 H 7 1.443 1.100 -1.230055 -1.779387 0.612139 8 H 8 1.443 1.100 -2.915241 -1.179880 0.687855 9 H 9 1.443 1.100 1.964183 -1.069138 -1.132309 10 H 10 1.443 1.100 1.751331 0.763341 -1.123754 11 H 11 1.443 1.100 3.187813 0.915562 0.645001 12 N 12 1.830 1.100 -1.159351 1.124288 0.715229 13 H 13 1.443 1.100 -0.153291 1.232701 0.815602 14 H 14 1.443 1.100 -1.602166 2.035872 0.672343 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00664 SCF Done: E(RwB97XD) = -663.725834729 A.U. after 10 cycles Convg = 0.8884D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044016 -0.000135126 0.000055151 2 7 0.000027775 0.000337335 -0.000151341 3 8 0.000188966 0.000075770 0.000076714 4 16 -0.000001327 -0.000037257 0.000020469 5 6 -0.000272595 0.000045396 -0.000090378 6 1 -0.000025760 0.000016643 -0.000011294 7 1 -0.000048628 -0.000000244 -0.000014443 8 1 -0.000022420 0.000014218 -0.000016796 9 1 0.000020541 0.000037146 0.000051152 10 1 0.000032098 -0.000111435 0.000052868 11 1 -0.000031802 -0.000075480 -0.000042022 12 7 0.000060615 -0.000130982 0.000054466 13 1 0.000011616 -0.000024015 0.000007995 14 1 0.000016906 -0.000011970 0.000007459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337335 RMS 0.000091705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt236 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.006376 -0.138560 -0.569941 2 7 0 2.991786 -0.074350 0.467039 3 8 0 1.547286 -0.196242 0.748670 4 16 0 -1.518750 0.224973 -0.706959 5 6 0 -2.049095 -1.334481 0.041274 6 1 0 -2.322749 -2.007582 -0.776890 7 1 0 -1.230848 -1.779595 0.612258 8 1 0 -2.915861 -1.179472 0.687772 9 1 0 1.964325 -1.068146 -1.132715 10 1 0 1.752271 0.764094 -1.123091 11 1 0 3.188090 0.914863 0.645600 12 7 0 -1.159174 1.124143 0.715176 13 1 0 -0.153027 1.231897 0.815835 14 1 0 -1.601430 2.035997 0.672082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431951 0.000000 3 O 1.397435 1.476738 0.000000 4 S 3.546469 4.670418 3.420067 0.000000 5 C 4.272079 5.213415 3.837963 1.809147 0.000000 6 H 4.719893 5.790426 4.537120 2.373943 1.094232 7 H 3.817094 4.556270 3.200570 2.416923 1.092556 8 H 5.185919 6.014176 4.570573 2.422738 1.092369 9 H 1.087480 2.145349 2.115124 3.739685 4.190075 10 H 1.088727 2.183552 2.113706 3.341168 4.495570 11 H 1.995918 1.024188 1.984292 4.945676 5.731742 12 N 3.642341 4.327636 3.011556 1.720543 2.700173 13 H 2.908874 3.423126 2.221521 2.279911 3.283491 14 H 4.391763 5.058976 3.860462 2.277805 3.458098 6 7 8 9 10 6 H 0.000000 7 H 1.781561 0.000000 8 H 1.784036 1.790285 0.000000 9 H 4.403198 3.709477 5.209874 0.000000 10 H 4.940428 4.287282 5.371046 1.844495 0.000000 11 H 6.397930 5.175735 6.453390 2.931268 2.283106 12 N 3.658944 2.906446 2.897127 4.239939 3.461990 13 H 4.211732 3.205031 3.669380 3.683779 2.758339 14 H 4.355497 3.834013 3.473790 5.060396 4.010947 11 12 13 14 11 H 0.000000 12 N 4.352855 0.000000 13 H 3.360440 1.016895 0.000000 14 H 4.919059 1.014359 1.662863 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1454658 1.1672922 1.1088925 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.5480658649 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.5433199032 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.006376 -0.138560 -0.569941 2 N 2 1.830 1.100 2.991786 -0.074350 0.467039 3 O 3 1.750 1.100 1.547286 -0.196242 0.748670 4 S 4 2.018 1.100 -1.518750 0.224973 -0.706959 5 C 5 1.925 1.100 -2.049095 -1.334481 0.041274 6 H 6 1.443 1.100 -2.322749 -2.007582 -0.776890 7 H 7 1.443 1.100 -1.230848 -1.779595 0.612258 8 H 8 1.443 1.100 -2.915861 -1.179472 0.687772 9 H 9 1.443 1.100 1.964325 -1.068146 -1.132715 10 H 10 1.443 1.100 1.752271 0.764094 -1.123091 11 H 11 1.443 1.100 3.188090 0.914863 0.645600 12 N 12 1.830 1.100 -1.159174 1.124143 0.715176 13 H 13 1.443 1.100 -0.153027 1.231897 0.815835 14 H 14 1.443 1.100 -1.601430 2.035997 0.672082 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00664 SCF Done: E(RwB97XD) = -663.725834843 A.U. after 9 cycles Convg = 0.2623D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009995 -0.000166962 0.000013033 2 7 0.000136902 0.000187064 -0.000028861 3 8 0.000150696 0.000052613 0.000134831 4 16 0.000008823 -0.000034347 0.000014435 5 6 -0.000291703 0.000045980 -0.000095410 6 1 -0.000021472 0.000013891 -0.000007602 7 1 -0.000049024 0.000001212 -0.000014739 8 1 -0.000014312 0.000012490 -0.000015060 9 1 0.000003954 -0.000061584 -0.000006051 10 1 -0.000033900 0.000029651 -0.000056639 11 1 0.000012019 0.000084752 -0.000013831 12 7 0.000090161 -0.000126452 0.000067745 13 1 -0.000024338 -0.000019014 0.000001311 14 1 0.000022197 -0.000019294 0.000006839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291703 RMS 0.000080953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000941 Magnitude of corrector gradient = 0.0005244712 Magnitude of analytic gradient = 0.0005246347 Magnitude of difference = 0.0001509112 Angle between gradients (degrees)= 16.5411 Pt236 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.006483 -0.138461 -0.570001 2 7 0 2.991827 -0.074383 0.467160 3 8 0 1.547280 -0.196297 0.748587 4 16 0 -1.518794 0.224945 -0.706963 5 6 0 -2.049221 -1.334419 0.041310 6 1 0 -2.322902 -2.007562 -0.776789 7 1 0 -1.230964 -1.779505 0.612250 8 1 0 -2.915890 -1.179341 0.687889 9 1 0 1.964482 -1.068053 -1.132879 10 1 0 1.752355 0.764292 -1.123198 11 1 0 3.188105 0.914908 0.645783 12 7 0 -1.159124 1.124100 0.715164 13 1 0 -0.153010 1.231936 0.815666 14 1 0 -1.601400 2.035927 0.672070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432030 0.000000 3 O 1.397457 1.476747 0.000000 4 S 3.546604 4.670531 3.420070 0.000000 5 C 4.272324 5.213559 3.838017 1.809110 0.000000 6 H 4.720157 5.790590 4.537153 2.373932 1.094216 7 H 3.817304 4.556364 3.200589 2.416814 1.092528 8 H 5.186085 6.014214 4.570552 2.422707 1.092351 9 H 1.087537 2.145446 2.115167 3.739848 4.190403 10 H 1.088840 2.183783 2.113852 3.341342 4.495848 11 H 1.995982 1.024269 1.984352 4.945793 5.731879 12 N 3.642359 4.327616 3.011509 1.720549 2.700124 13 H 2.908860 3.423145 2.221561 2.279867 3.283507 14 H 4.391756 5.058965 3.860423 2.277764 3.457981 6 7 8 9 10 6 H 0.000000 7 H 1.781507 0.000000 8 H 1.784059 1.790222 0.000000 9 H 4.403538 3.709786 5.210146 0.000000 10 H 4.940739 4.287526 5.371244 1.844609 0.000000 11 H 6.398105 5.175824 6.453403 2.931386 2.283278 12 N 3.658909 2.906316 2.897035 4.240014 3.462044 13 H 4.211733 3.205018 3.669345 3.683822 2.758315 14 H 4.355406 3.833839 3.473627 5.060440 4.010950 11 12 13 14 11 H 0.000000 12 N 4.352813 0.000000 13 H 3.360419 1.016855 0.000000 14 H 4.919018 1.014344 1.662786 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1456491 1.1672352 1.1088591 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.5451566272 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.5404107423 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.006483 -0.138461 -0.570001 2 N 2 1.830 1.100 2.991827 -0.074383 0.467160 3 O 3 1.750 1.100 1.547280 -0.196297 0.748587 4 S 4 2.018 1.100 -1.518794 0.224945 -0.706963 5 C 5 1.925 1.100 -2.049221 -1.334419 0.041310 6 H 6 1.443 1.100 -2.322902 -2.007562 -0.776789 7 H 7 1.443 1.100 -1.230964 -1.779505 0.612250 8 H 8 1.443 1.100 -2.915890 -1.179341 0.687889 9 H 9 1.443 1.100 1.964482 -1.068053 -1.132879 10 H 10 1.443 1.100 1.752355 0.764292 -1.123198 11 H 11 1.443 1.100 3.188105 0.914908 0.645783 12 N 12 1.830 1.100 -1.159124 1.124100 0.715164 13 H 13 1.443 1.100 -0.153010 1.231936 0.815666 14 H 14 1.443 1.100 -1.601400 2.035927 0.672070 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00664 SCF Done: E(RwB97XD) = -663.725834866 A.U. after 7 cycles Convg = 0.7918D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010686 -0.000158030 0.000006318 2 7 0.000110522 0.000256300 -0.000064140 3 8 0.000160599 0.000059536 0.000114110 4 16 0.000008021 -0.000022865 0.000005160 5 6 -0.000282914 0.000044916 -0.000092310 6 1 -0.000029421 0.000010175 -0.000014629 7 1 -0.000036036 -0.000010365 -0.000003620 8 1 -0.000028036 0.000013004 -0.000013943 9 1 0.000007234 -0.000027582 0.000013864 10 1 -0.000009488 -0.000027515 -0.000008769 11 1 0.000000463 0.000022580 -0.000019429 12 7 0.000064641 -0.000134022 0.000059982 13 1 0.000010317 -0.000020122 0.000008417 14 1 0.000013412 -0.000006011 0.000008988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282914 RMS 0.000080753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000033 Magnitude of corrector gradient = 0.0005246696 Magnitude of analytic gradient = 0.0005233380 Magnitude of difference = 0.0000313832 Angle between gradients (degrees)= 3.4289 Pt236 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.006379 -0.138671 -0.569996 2 7 0 2.991839 -0.074117 0.467131 3 8 0 1.547316 -0.196260 0.748703 4 16 0 -1.518770 0.224938 -0.706954 5 6 0 -2.048894 -1.334445 0.041409 6 1 0 -2.322513 -2.007648 -0.776661 7 1 0 -1.230569 -1.779390 0.612332 8 1 0 -2.915564 -1.179467 0.688007 9 1 0 1.964467 -1.068448 -1.132658 10 1 0 1.752071 0.763940 -1.123409 11 1 0 3.187981 0.915286 0.645508 12 7 0 -1.159212 1.124215 0.715106 13 1 0 -0.153121 1.232252 0.815556 14 1 0 -1.601679 2.035941 0.672038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432107 0.000000 3 O 1.397506 1.476770 0.000000 4 S 3.546497 4.670493 3.420121 0.000000 5 C 4.271876 5.213315 3.837767 1.809075 0.000000 6 H 4.719649 5.790328 4.536898 2.373879 1.094216 7 H 3.816764 4.556070 3.200241 2.416796 1.092513 8 H 5.185687 6.013983 4.570304 2.422665 1.092348 9 H 1.087580 2.145580 2.115242 3.739921 4.190019 10 H 1.088873 2.183846 2.113933 3.341011 4.495259 11 H 1.996111 1.024308 1.984430 4.945628 5.731587 12 N 3.642435 4.327669 3.011657 1.720534 2.700077 13 H 2.909059 3.423270 2.221846 2.279850 3.283472 14 H 4.391999 5.059124 3.860669 2.277767 3.457918 6 7 8 9 10 6 H 0.000000 7 H 1.781501 0.000000 8 H 1.784054 1.790207 0.000000 9 H 4.403071 3.709270 5.209784 0.000000 10 H 4.940058 4.286894 5.370742 1.844680 0.000000 11 H 6.397785 5.175515 6.453143 2.931563 2.283377 12 N 3.658853 2.906300 2.896974 4.240209 3.462009 13 H 4.211694 3.205024 3.669298 3.684147 2.758380 14 H 4.355335 3.833802 3.473528 5.060786 4.011141 11 12 13 14 11 H 0.000000 12 N 4.352767 0.000000 13 H 3.360409 1.016848 0.000000 14 H 4.919086 1.014334 1.662778 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1452955 1.1672999 1.1088986 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.5451272605 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.5403809887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.006379 -0.138671 -0.569996 2 N 2 1.830 1.100 2.991839 -0.074117 0.467131 3 O 3 1.750 1.100 1.547316 -0.196260 0.748703 4 S 4 2.018 1.100 -1.518770 0.224938 -0.706954 5 C 5 1.925 1.100 -2.048894 -1.334445 0.041409 6 H 6 1.443 1.100 -2.322513 -2.007648 -0.776661 7 H 7 1.443 1.100 -1.230569 -1.779390 0.612332 8 H 8 1.443 1.100 -2.915564 -1.179467 0.688007 9 H 9 1.443 1.100 1.964467 -1.068448 -1.132658 10 H 10 1.443 1.100 1.752071 0.763940 -1.123409 11 H 11 1.443 1.100 3.187981 0.915286 0.645508 12 N 12 1.830 1.100 -1.159212 1.124215 0.715106 13 H 13 1.443 1.100 -0.153121 1.232252 0.815556 14 H 14 1.443 1.100 -1.601679 2.035941 0.672038 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00664 SCF Done: E(RwB97XD) = -663.725834823 A.U. after 7 cycles Convg = 0.7602D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029942 -0.000149834 0.000050208 2 7 0.000077554 0.000262981 -0.000092379 3 8 0.000180757 0.000069802 0.000077761 4 16 0.000009763 -0.000014194 -0.000001945 5 6 -0.000295257 0.000039342 -0.000096699 6 1 -0.000029885 0.000007183 -0.000013437 7 1 -0.000027527 -0.000013832 0.000000827 8 1 -0.000029789 0.000011695 -0.000012375 9 1 0.000013640 -0.000002394 0.000032431 10 1 -0.000007154 -0.000048928 0.000005179 11 1 -0.000014801 -0.000005005 -0.000031043 12 7 0.000067660 -0.000138368 0.000064203 13 1 0.000014789 -0.000019472 0.000010010 14 1 0.000010307 0.000001023 0.000007259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295257 RMS 0.000082869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000136 Magnitude of corrector gradient = 0.0005218865 Magnitude of analytic gradient = 0.0005370497 Magnitude of difference = 0.0000769915 Angle between gradients (degrees)= 8.1761 Pt236 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.006429 -0.138410 -0.569968 2 7 0 2.991807 -0.074400 0.467096 3 8 0 1.547279 -0.196326 0.748623 4 16 0 -1.518747 0.224958 -0.706960 5 6 0 -2.049198 -1.334436 0.041271 6 1 0 -2.322898 -2.007528 -0.776881 7 1 0 -1.230977 -1.779598 0.612236 8 1 0 -2.915910 -1.179364 0.687806 9 1 0 1.964387 -1.067912 -1.132916 10 1 0 1.752328 0.764362 -1.123023 11 1 0 3.188118 0.914812 0.645817 12 7 0 -1.159145 1.124105 0.715188 13 1 0 -0.153011 1.231835 0.815830 14 1 0 -1.601345 2.035978 0.672065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431981 0.000000 3 O 1.397446 1.476748 0.000000 4 S 3.546501 4.670452 3.420047 0.000000 5 C 4.272260 5.213516 3.838006 1.809126 0.000000 6 H 4.720115 5.790557 4.537167 2.373929 1.094229 7 H 3.817316 4.556387 3.200634 2.416885 1.092546 8 H 5.186039 6.014215 4.570571 2.422717 1.092358 9 H 1.087498 2.145389 2.115143 3.739675 4.190300 10 H 1.088776 2.183646 2.113771 3.341257 4.495790 11 H 1.995945 1.024216 1.984326 4.945754 5.731847 12 N 3.642311 4.327628 3.011542 1.720548 2.700146 13 H 2.908812 3.423119 2.221519 2.279896 3.283476 14 H 4.391656 5.058927 3.860424 2.277790 3.458058 6 7 8 9 10 6 H 0.000000 7 H 1.781542 0.000000 8 H 1.784048 1.790249 0.000000 9 H 4.403459 3.709771 5.210062 0.000000 10 H 4.940714 4.287535 5.371184 1.844530 0.000000 11 H 6.398081 5.175844 6.453409 2.931314 2.283183 12 N 3.658924 2.906415 2.897058 4.239915 3.461952 13 H 4.211723 3.205025 3.669316 3.683723 2.758260 14 H 4.355460 3.833976 3.473723 5.060289 4.010794 11 12 13 14 11 H 0.000000 12 N 4.352851 0.000000 13 H 3.360439 1.016877 0.000000 14 H 4.919009 1.014353 1.662824 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1456127 1.1672618 1.1088809 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.5470086742 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.5422627546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.006429 -0.138410 -0.569968 2 N 2 1.830 1.100 2.991807 -0.074400 0.467096 3 O 3 1.750 1.100 1.547279 -0.196326 0.748623 4 S 4 2.018 1.100 -1.518747 0.224958 -0.706960 5 C 5 1.925 1.100 -2.049198 -1.334436 0.041271 6 H 6 1.443 1.100 -2.322898 -2.007528 -0.776881 7 H 7 1.443 1.100 -1.230977 -1.779598 0.612236 8 H 8 1.443 1.100 -2.915910 -1.179364 0.687806 9 H 9 1.443 1.100 1.964387 -1.067912 -1.132916 10 H 10 1.443 1.100 1.752328 0.764362 -1.123023 11 H 11 1.443 1.100 3.188118 0.914812 0.645817 12 N 12 1.830 1.100 -1.159145 1.124105 0.715188 13 H 13 1.443 1.100 -0.153011 1.231835 0.815830 14 H 14 1.443 1.100 -1.601345 2.035978 0.672065 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00664 SCF Done: E(RwB97XD) = -663.725834826 A.U. after 8 cycles Convg = 0.6195D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008368 -0.000157167 0.000010206 2 7 0.000124239 0.000209329 -0.000042624 3 8 0.000158474 0.000056383 0.000124515 4 16 0.000009809 -0.000027380 0.000011295 5 6 -0.000287347 0.000041657 -0.000095400 6 1 -0.000024601 0.000013072 -0.000008450 7 1 -0.000043321 -0.000002714 -0.000011426 8 1 -0.000022480 0.000013122 -0.000014124 9 1 0.000005801 -0.000052080 0.000001233 10 1 -0.000023664 0.000005419 -0.000035493 11 1 0.000006581 0.000063513 -0.000015535 12 7 0.000078936 -0.000129465 0.000064347 13 1 -0.000008480 -0.000019871 0.000003909 14 1 0.000017683 -0.000013819 0.000007547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287347 RMS 0.000079425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000264 Magnitude of corrector gradient = 0.0005199301 Magnitude of analytic gradient = 0.0005147340 Magnitude of difference = 0.0000938252 Angle between gradients (degrees)= 10.3898 Pt236 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.006409 -0.138538 -0.570007 2 7 0 2.991815 -0.074287 0.467145 3 8 0 1.547280 -0.196305 0.748644 4 16 0 -1.518762 0.224948 -0.706958 5 6 0 -2.049065 -1.334426 0.041329 6 1 0 -2.322713 -2.007581 -0.776769 7 1 0 -1.230792 -1.779459 0.612263 8 1 0 -2.915740 -1.179394 0.687908 9 1 0 1.964437 -1.068207 -1.132821 10 1 0 1.752203 0.764178 -1.123277 11 1 0 3.188039 0.915061 0.645683 12 7 0 -1.159174 1.124149 0.715152 13 1 0 -0.153076 1.232079 0.815647 14 1 0 -1.601537 2.035927 0.672070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432074 0.000000 3 O 1.397489 1.476756 0.000000 4 S 3.546507 4.670477 3.420065 0.000000 5 C 4.272090 5.213419 3.837879 1.809089 0.000000 6 H 4.719892 5.790437 4.537010 2.373900 1.094215 7 H 3.817048 4.556213 3.200416 2.416800 1.092516 8 H 5.185874 6.014084 4.570416 2.422680 1.092349 9 H 1.087569 2.145524 2.115217 3.739824 4.190191 10 H 1.088864 2.183827 2.113908 3.341153 4.495563 11 H 1.996052 1.024299 1.984395 4.945692 5.731727 12 N 3.642380 4.327639 3.011581 1.720541 2.700099 13 H 2.908953 3.423213 2.221708 2.279854 3.283487 14 H 4.391848 5.059039 3.860541 2.277764 3.457946 6 7 8 9 10 6 H 0.000000 7 H 1.781500 0.000000 8 H 1.784056 1.790210 0.000000 9 H 4.403277 3.709540 5.209947 0.000000 10 H 4.940411 4.287243 5.370993 1.844660 0.000000 11 H 6.397937 5.175676 6.453266 2.931490 2.283333 12 N 3.658878 2.906314 2.896995 4.240091 3.462010 13 H 4.211711 3.205027 3.669309 3.683979 2.758341 14 H 4.355363 3.833823 3.473567 5.060578 4.011009 11 12 13 14 11 H 0.000000 12 N 4.352793 0.000000 13 H 3.360423 1.016848 0.000000 14 H 4.919053 1.014337 1.662776 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1454672 1.1672798 1.1088913 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.5456527866 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.5409066777 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.006409 -0.138538 -0.570007 2 N 2 1.830 1.100 2.991815 -0.074287 0.467145 3 O 3 1.750 1.100 1.547280 -0.196305 0.748644 4 S 4 2.018 1.100 -1.518762 0.224948 -0.706958 5 C 5 1.925 1.100 -2.049065 -1.334426 0.041329 6 H 6 1.443 1.100 -2.322713 -2.007581 -0.776769 7 H 7 1.443 1.100 -1.230792 -1.779459 0.612263 8 H 8 1.443 1.100 -2.915740 -1.179394 0.687908 9 H 9 1.443 1.100 1.964437 -1.068207 -1.132821 10 H 10 1.443 1.100 1.752203 0.764178 -1.123277 11 H 11 1.443 1.100 3.188039 0.915061 0.645683 12 N 12 1.830 1.100 -1.159174 1.124149 0.715152 13 H 13 1.443 1.100 -0.153076 1.232079 0.815647 14 H 14 1.443 1.100 -1.601537 2.035927 0.672070 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00664 SCF Done: E(RwB97XD) = -663.725834817 A.U. after 7 cycles Convg = 0.9109D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019601 -0.000157444 0.000029435 2 7 0.000094103 0.000268310 -0.000079792 3 8 0.000171367 0.000065210 0.000090590 4 16 0.000008837 -0.000017173 0.000000602 5 6 -0.000291032 0.000042950 -0.000095024 6 1 -0.000029950 0.000007980 -0.000014454 7 1 -0.000029506 -0.000013371 0.000000066 8 1 -0.000029444 0.000012173 -0.000012978 9 1 0.000010564 -0.000008729 0.000026735 10 1 -0.000007226 -0.000042247 0.000001315 11 1 -0.000008233 0.000000845 -0.000026121 12 7 0.000064447 -0.000138144 0.000061872 13 1 0.000015659 -0.000019530 0.000009750 14 1 0.000010813 -0.000000829 0.000008002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291032 RMS 0.000082504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000143 Magnitude of corrector gradient = 0.0005255402 Magnitude of analytic gradient = 0.0005346851 Magnitude of difference = 0.0000491951 Angle between gradients (degrees)= 5.2264 Pt236 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 114 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13333 NET REACTION COORDINATE UP TO THIS POINT = 15.25316 # OF POINTS ALONG THE PATH = 236 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.007077 -0.143855 -0.568992 2 7 0 2.994924 -0.066907 0.464964 3 8 0 1.551802 -0.194641 0.751326 4 16 0 -1.518590 0.224616 -0.706893 5 6 0 -2.059692 -1.332892 0.037896 6 1 0 -2.334863 -2.003339 -0.781956 7 1 0 -1.245642 -1.783564 0.610618 8 1 0 -2.927412 -1.173963 0.682189 9 1 0 1.968430 -1.077737 -1.125000 10 1 0 1.746732 0.753541 -1.127939 11 1 0 3.186384 0.924694 0.635845 12 7 0 -1.156961 1.119971 0.717082 13 1 0 -0.150434 1.223450 0.819022 14 1 0 -1.595569 2.033653 0.675177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432070 0.000000 3 O 1.397531 1.476793 0.000000 4 S 3.547551 4.672262 3.424834 0.000000 5 C 4.280272 5.228216 3.853243 1.809235 0.000000 6 H 4.728158 5.806135 4.552857 2.373967 1.094246 7 H 3.828878 4.577174 3.220275 2.417255 1.092608 8 H 5.193820 6.028832 4.585544 2.422881 1.092388 9 H 1.087555 2.145566 2.115192 3.745697 4.200380 10 H 1.088817 2.183679 2.113926 3.334572 4.494578 11 H 1.996045 1.024271 1.984466 4.942655 5.742434 12 N 3.641755 4.325550 3.011108 1.720506 2.700510 13 H 2.907053 3.418136 2.216568 2.279898 3.284860 14 H 4.389597 5.052640 3.857077 2.277862 3.457623 6 7 8 9 10 6 H 0.000000 7 H 1.781562 0.000000 8 H 1.784012 1.790275 0.000000 9 H 4.415059 3.720325 5.219623 0.000000 10 H 4.937561 4.291129 5.370239 1.844652 0.000000 11 H 6.408409 5.194051 6.464133 2.931505 2.283161 12 N 3.659184 2.906839 2.897904 4.241610 3.459741 13 H 4.212721 3.207031 3.671228 3.682970 2.758751 14 H 4.355122 3.833767 3.473133 5.061964 4.007604 11 12 13 14 11 H 0.000000 12 N 4.348491 0.000000 13 H 3.355170 1.016954 0.000000 14 H 4.909014 1.014371 1.662990 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1558409 1.1644733 1.1065370 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.4434134986 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.4386762145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.007077 -0.143855 -0.568992 2 N 2 1.830 1.100 2.994924 -0.066907 0.464964 3 O 3 1.750 1.100 1.551802 -0.194641 0.751326 4 S 4 2.018 1.100 -1.518590 0.224616 -0.706893 5 C 5 1.925 1.100 -2.059692 -1.332892 0.037896 6 H 6 1.443 1.100 -2.334863 -2.003339 -0.781956 7 H 7 1.443 1.100 -1.245642 -1.783564 0.610618 8 H 8 1.443 1.100 -2.927412 -1.173963 0.682189 9 H 9 1.443 1.100 1.968430 -1.077737 -1.125000 10 H 10 1.443 1.100 1.746732 0.753541 -1.127939 11 H 11 1.443 1.100 3.186384 0.924694 0.635845 12 N 12 1.830 1.100 -1.156961 1.119971 0.717082 13 H 13 1.443 1.100 -0.150434 1.223450 0.819022 14 H 14 1.443 1.100 -1.595569 2.033653 0.675177 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00664 SCF Done: E(RwB97XD) = -663.725856721 A.U. after 10 cycles Convg = 0.8033D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041438 -0.000136326 0.000041330 2 7 0.000073469 0.000228545 -0.000076955 3 8 0.000178911 0.000059157 0.000088636 4 16 -0.000016146 -0.000060278 0.000030855 5 6 -0.000282464 0.000049936 -0.000080596 6 1 -0.000017887 0.000020718 -0.000002006 7 1 -0.000069228 0.000020906 -0.000032811 8 1 -0.000003715 0.000015155 -0.000020568 9 1 0.000015716 -0.000017213 0.000021519 10 1 0.000000104 -0.000032312 -0.000009017 11 1 -0.000010449 0.000024039 -0.000025700 12 7 0.000099859 -0.000118361 0.000061948 13 1 -0.000037740 -0.000021569 -0.000003431 14 1 0.000028134 -0.000032398 0.000006797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282464 RMS 0.000079487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt237 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.007294 -0.143955 -0.569023 2 7 0 2.994922 -0.066915 0.465082 3 8 0 1.551800 -0.194639 0.751226 4 16 0 -1.518738 0.224628 -0.706891 5 6 0 -2.059669 -1.332798 0.037902 6 1 0 -2.334821 -2.003292 -0.781881 7 1 0 -1.245542 -1.783278 0.610482 8 1 0 -2.927258 -1.173904 0.682314 9 1 0 1.968787 -1.077902 -1.124955 10 1 0 1.747106 0.753393 -1.128110 11 1 0 3.186299 0.924739 0.635879 12 7 0 -1.156928 1.119911 0.717079 13 1 0 -0.150456 1.223583 0.818712 14 1 0 -1.595689 2.033488 0.675342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432033 0.000000 3 O 1.397533 1.476751 0.000000 4 S 3.547923 4.672434 3.424922 0.000000 5 C 4.280408 5.228177 3.853174 1.809116 0.000000 6 H 4.728256 5.806086 4.552743 2.373867 1.094218 7 H 3.828779 4.576962 3.220047 2.416980 1.092512 8 H 5.193885 6.028667 4.585376 2.422748 1.092348 9 H 1.087566 2.145522 2.115204 3.746223 4.200674 10 H 1.088812 2.183624 2.113957 3.335079 4.494810 11 H 1.995983 1.024293 1.984414 4.942727 5.742320 12 N 3.641938 4.325496 3.011049 1.720502 2.700371 13 H 2.907207 3.418164 2.216662 2.279817 3.284790 14 H 4.389896 5.052684 3.857071 2.277819 3.457382 6 7 8 9 10 6 H 0.000000 7 H 1.781462 0.000000 8 H 1.784021 1.790158 0.000000 9 H 4.415324 3.720377 5.219836 0.000000 10 H 4.937744 4.291077 5.370455 1.844666 0.000000 11 H 6.408290 5.193767 6.463903 2.931458 2.283045 12 N 3.659058 2.906496 2.897734 4.241882 3.460125 13 H 4.212608 3.206834 3.671127 3.683187 2.758974 14 H 4.354929 3.833342 3.472820 5.062342 4.008162 11 12 13 14 11 H 0.000000 12 N 4.348368 0.000000 13 H 3.355097 1.016888 0.000000 14 H 4.909001 1.014335 1.662888 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1561854 1.1644151 1.1064909 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.4454614846 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.4407245215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.007294 -0.143955 -0.569023 2 N 2 1.830 1.100 2.994922 -0.066915 0.465082 3 O 3 1.750 1.100 1.551800 -0.194639 0.751226 4 S 4 2.018 1.100 -1.518738 0.224628 -0.706891 5 C 5 1.925 1.100 -2.059669 -1.332798 0.037902 6 H 6 1.443 1.100 -2.334821 -2.003292 -0.781881 7 H 7 1.443 1.100 -1.245542 -1.783278 0.610482 8 H 8 1.443 1.100 -2.927258 -1.173904 0.682314 9 H 9 1.443 1.100 1.968787 -1.077902 -1.124955 10 H 10 1.443 1.100 1.747106 0.753393 -1.128110 11 H 11 1.443 1.100 3.186299 0.924739 0.635879 12 N 12 1.830 1.100 -1.156928 1.119911 0.717079 13 H 13 1.443 1.100 -0.150456 1.223583 0.818712 14 H 14 1.443 1.100 -1.595689 2.033488 0.675342 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00664 SCF Done: E(RwB97XD) = -663.725856755 A.U. after 7 cycles Convg = 0.5743D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034298 -0.000154461 0.000020245 2 7 0.000108001 0.000258186 -0.000058033 3 8 0.000158298 0.000057142 0.000086533 4 16 -0.000008033 -0.000019374 0.000003057 5 6 -0.000298028 0.000051028 -0.000092898 6 1 -0.000029078 0.000009122 -0.000012598 7 1 -0.000026705 -0.000015486 0.000003444 8 1 -0.000029298 0.000012865 -0.000010374 9 1 0.000011132 -0.000009461 0.000024206 10 1 -0.000009740 -0.000030727 -0.000009454 11 1 -0.000004204 0.000004970 -0.000024470 12 7 0.000063606 -0.000141213 0.000055139 13 1 0.000017336 -0.000019272 0.000008155 14 1 0.000012415 -0.000003316 0.000007049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298028 RMS 0.000081238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000041 Magnitude of corrector gradient = 0.0005139312 Magnitude of analytic gradient = 0.0005264832 Magnitude of difference = 0.0000428665 Angle between gradients (degrees)= 4.5159 Pt237 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.007446 -0.143950 -0.569037 2 7 0 2.994956 -0.066879 0.465170 3 8 0 1.551799 -0.194639 0.751152 4 16 0 -1.518804 0.224614 -0.706893 5 6 0 -2.059694 -1.332777 0.037995 6 1 0 -2.334897 -2.003304 -0.781744 7 1 0 -1.245542 -1.783267 0.610567 8 1 0 -2.927255 -1.173848 0.682445 9 1 0 1.969030 -1.077881 -1.124974 10 1 0 1.747284 0.753385 -1.128156 11 1 0 3.186296 0.924752 0.636011 12 7 0 -1.156904 1.119923 0.717027 13 1 0 -0.150408 1.223534 0.818638 14 1 0 -1.595617 2.033528 0.675278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432027 0.000000 3 O 1.397527 1.476757 0.000000 4 S 3.548137 4.672550 3.424948 0.000000 5 C 4.280587 5.228237 3.853159 1.809113 0.000000 6 H 4.728465 5.806193 4.552741 2.373864 1.094220 7 H 3.828936 4.577002 3.220034 2.417014 1.092530 8 H 5.194052 6.028696 4.585357 2.422745 1.092354 9 H 1.087551 2.145509 2.115194 3.746500 4.200963 10 H 1.088810 2.183621 2.113944 3.335324 4.495004 11 H 1.995985 1.024270 1.984408 4.942828 5.742341 12 N 3.642038 4.325490 3.011031 1.720494 2.700343 13 H 2.907230 3.418101 2.216591 2.279823 3.284738 14 H 4.389965 5.052644 3.857034 2.277821 3.457384 6 7 8 9 10 6 H 0.000000 7 H 1.781472 0.000000 8 H 1.784023 1.790172 0.000000 9 H 4.415654 3.720638 5.220113 0.000000 10 H 4.937969 4.291243 5.370644 1.844645 0.000000 11 H 6.408364 5.193766 6.463884 2.931440 2.283070 12 N 3.659034 2.906493 2.897711 4.242024 3.460253 13 H 4.212565 3.206784 3.671086 3.683226 2.759036 14 H 4.354936 3.833362 3.472834 5.062458 4.008257 11 12 13 14 11 H 0.000000 12 N 4.348338 0.000000 13 H 3.355029 1.016904 0.000000 14 H 4.908933 1.014340 1.662911 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1562705 1.1643644 1.1064512 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.4435837120 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.4388469304 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.007446 -0.143950 -0.569037 2 N 2 1.830 1.100 2.994956 -0.066879 0.465170 3 O 3 1.750 1.100 1.551799 -0.194639 0.751152 4 S 4 2.018 1.100 -1.518804 0.224614 -0.706893 5 C 5 1.925 1.100 -2.059694 -1.332777 0.037995 6 H 6 1.443 1.100 -2.334897 -2.003304 -0.781744 7 H 7 1.443 1.100 -1.245542 -1.783267 0.610567 8 H 8 1.443 1.100 -2.927255 -1.173848 0.682445 9 H 9 1.443 1.100 1.969030 -1.077881 -1.124974 10 H 10 1.443 1.100 1.747284 0.753385 -1.128156 11 H 11 1.443 1.100 3.186296 0.924752 0.636011 12 N 12 1.830 1.100 -1.156904 1.119923 0.717027 13 H 13 1.443 1.100 -0.150408 1.223534 0.818638 14 H 14 1.443 1.100 -1.595617 2.033528 0.675278 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00664 SCF Done: E(RwB97XD) = -663.725856758 A.U. after 6 cycles Convg = 0.7085D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033127 -0.000142787 0.000018965 2 7 0.000104927 0.000238287 -0.000057026 3 8 0.000160150 0.000055464 0.000090737 4 16 -0.000005523 -0.000022558 0.000002705 5 6 -0.000295911 0.000043595 -0.000087556 6 1 -0.000029013 0.000009329 -0.000011942 7 1 -0.000034087 -0.000008315 -0.000003488 8 1 -0.000026565 0.000012343 -0.000011970 9 1 0.000011056 -0.000019514 0.000020147 10 1 -0.000009984 -0.000028932 -0.000010189 11 1 -0.000002630 0.000023043 -0.000023731 12 7 0.000075808 -0.000133413 0.000059764 13 1 0.000003623 -0.000019359 0.000006462 14 1 0.000015022 -0.000007182 0.000007120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295911 RMS 0.000078946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000009 Magnitude of corrector gradient = 0.0005128582 Magnitude of analytic gradient = 0.0005116283 Magnitude of difference = 0.0000131455 Angle between gradients (degrees)= 1.4639 Pt237 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 115 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13380 NET REACTION COORDINATE UP TO THIS POINT = 15.38696 # OF POINTS ALONG THE PATH = 237 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.008538 -0.149306 -0.568076 2 7 0 2.998124 -0.059411 0.463254 3 8 0 1.556326 -0.193068 0.753615 4 16 0 -1.518833 0.224281 -0.706827 5 6 0 -2.070379 -1.331103 0.034708 6 1 0 -2.347167 -1.999023 -0.786645 7 1 0 -1.260340 -1.787025 0.608911 8 1 0 -2.938789 -1.168236 0.677062 9 1 0 1.973791 -1.087483 -1.117176 10 1 0 1.742325 0.742659 -1.133023 11 1 0 3.184473 0.934556 0.626402 12 7 0 -1.154601 1.115709 0.718900 13 1 0 -0.147728 1.215076 0.821558 14 1 0 -1.589702 2.031111 0.678476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432133 0.000000 3 O 1.397597 1.476806 0.000000 4 S 3.549811 4.674662 3.429821 0.000000 5 C 4.289237 5.243146 3.868455 1.809226 0.000000 6 H 4.737234 5.822068 4.568493 2.373940 1.094235 7 H 3.840961 4.597867 3.239636 2.417300 1.092583 8 H 5.202368 6.043356 4.600312 2.422918 1.092373 9 H 1.087609 2.145681 2.115210 3.753336 4.212066 10 H 1.088869 2.183677 2.114138 3.329490 4.494530 11 H 1.996086 1.024360 1.984586 4.939947 5.752981 12 N 3.641705 4.323353 3.010519 1.720467 2.700677 13 H 2.905530 3.413076 2.211625 2.279816 3.286144 14 H 4.388102 5.046261 3.853584 2.277877 3.456873 6 7 8 9 10 6 H 0.000000 7 H 1.781492 0.000000 8 H 1.784002 1.790178 0.000000 9 H 4.428412 3.732069 5.230607 0.000000 10 H 4.935660 4.295303 5.370359 1.844789 0.000000 11 H 6.418849 5.211878 6.474461 2.931630 2.283022 12 N 3.659295 2.906741 2.898531 4.244062 3.458462 13 H 4.213582 3.208696 3.673020 3.682568 2.759685 14 H 4.354575 3.832947 3.472155 5.064432 4.005501 11 12 13 14 11 H 0.000000 12 N 4.343839 0.000000 13 H 3.349678 1.016958 0.000000 14 H 4.898765 1.014351 1.663032 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1669611 1.1614269 1.1039843 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.3335874898 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.3288597920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.008538 -0.149306 -0.568076 2 N 2 1.830 1.100 2.998124 -0.059411 0.463254 3 O 3 1.750 1.100 1.556326 -0.193068 0.753615 4 S 4 2.018 1.100 -1.518833 0.224281 -0.706827 5 C 5 1.925 1.100 -2.070379 -1.331103 0.034708 6 H 6 1.443 1.100 -2.347167 -1.999023 -0.786645 7 H 7 1.443 1.100 -1.260340 -1.787025 0.608911 8 H 8 1.443 1.100 -2.938789 -1.168236 0.677062 9 H 9 1.443 1.100 1.973791 -1.087483 -1.117176 10 H 10 1.443 1.100 1.742325 0.742659 -1.133023 11 H 11 1.443 1.100 3.184473 0.934556 0.626402 12 N 12 1.830 1.100 -1.154601 1.115709 0.718900 13 H 13 1.443 1.100 -0.147728 1.215076 0.821558 14 H 14 1.443 1.100 -1.589702 2.031111 0.678476 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00663 SCF Done: E(RwB97XD) = -663.725878348 A.U. after 10 cycles Convg = 0.8126D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072681 -0.000127585 0.000040166 2 7 0.000052415 0.000285864 -0.000098319 3 8 0.000182872 0.000063668 0.000062385 4 16 -0.000031181 -0.000051416 0.000024745 5 6 -0.000280933 0.000053058 -0.000074586 6 1 -0.000023590 0.000017980 -0.000006196 7 1 -0.000056228 0.000008921 -0.000020718 8 1 -0.000014246 0.000015489 -0.000017430 9 1 0.000020275 0.000017525 0.000037172 10 1 0.000007350 -0.000075357 0.000022697 11 1 -0.000022052 -0.000041497 -0.000028701 12 7 0.000078420 -0.000126644 0.000049039 13 1 -0.000006345 -0.000021564 0.000002445 14 1 0.000020563 -0.000018442 0.000007302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285864 RMS 0.000083504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt238 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.008772 -0.149159 -0.568077 2 7 0 2.998111 -0.059538 0.463296 3 8 0 1.556320 -0.193124 0.753490 4 16 0 -1.518928 0.224252 -0.706822 5 6 0 -2.070556 -1.331017 0.034738 6 1 0 -2.347405 -1.998915 -0.786600 7 1 0 -1.260558 -1.786952 0.608905 8 1 0 -2.938931 -1.168059 0.677093 9 1 0 1.974096 -1.087144 -1.117349 10 1 0 1.742717 0.742845 -1.132802 11 1 0 3.184502 0.934239 0.626758 12 7 0 -1.154548 1.115654 0.718865 13 1 0 -0.147665 1.214870 0.821506 14 1 0 -1.589529 2.031102 0.678465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431975 0.000000 3 O 1.397564 1.476759 0.000000 4 S 3.550120 4.674757 3.429849 0.000000 5 C 4.289649 5.243253 3.868544 1.809161 0.000000 6 H 4.737681 5.822196 4.568570 2.373859 1.094226 7 H 3.841376 4.597980 3.239753 2.417196 1.092539 8 H 5.202727 6.043425 4.600393 2.422841 1.092360 9 H 1.087528 2.145464 2.115147 3.753600 4.212599 10 H 1.088748 2.183429 2.113973 3.329974 4.495009 11 H 1.995927 1.024234 1.984436 4.940119 5.753043 12 N 3.641780 4.323305 3.010466 1.720452 2.700610 13 H 2.905467 3.412966 2.211479 2.279797 3.286039 14 H 4.388072 5.046139 3.853463 2.277875 3.456821 6 7 8 9 10 6 H 0.000000 7 H 1.781460 0.000000 8 H 1.783990 1.790143 0.000000 9 H 4.429006 3.732650 5.231100 0.000000 10 H 4.936214 4.295705 5.370764 1.844623 0.000000 11 H 6.418954 5.211887 6.474459 2.931378 2.282855 12 N 3.659217 2.906622 2.898467 4.244103 3.458584 13 H 4.213464 3.208531 3.672924 3.682431 2.759651 14 H 4.354518 3.832832 3.472106 5.064369 4.005516 11 12 13 14 11 H 0.000000 12 N 4.343818 0.000000 13 H 3.349630 1.016953 0.000000 14 H 4.898689 1.014341 1.663030 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1674962 1.1613488 1.1039330 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.3374557570 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.3327285518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.008772 -0.149159 -0.568077 2 N 2 1.830 1.100 2.998111 -0.059538 0.463296 3 O 3 1.750 1.100 1.556320 -0.193124 0.753490 4 S 4 2.018 1.100 -1.518928 0.224252 -0.706822 5 C 5 1.925 1.100 -2.070556 -1.331017 0.034738 6 H 6 1.443 1.100 -2.347405 -1.998915 -0.786600 7 H 7 1.443 1.100 -1.260558 -1.786952 0.608905 8 H 8 1.443 1.100 -2.938931 -1.168059 0.677093 9 H 9 1.443 1.100 1.974096 -1.087144 -1.117349 10 H 10 1.443 1.100 1.742717 0.742845 -1.132802 11 H 11 1.443 1.100 3.184502 0.934239 0.626758 12 N 12 1.830 1.100 -1.154548 1.115654 0.718865 13 H 13 1.443 1.100 -0.147665 1.214870 0.821506 14 H 14 1.443 1.100 -1.589529 2.031102 0.678465 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00663 SCF Done: E(RwB97XD) = -663.725878385 A.U. after 8 cycles Convg = 0.4690D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042720 -0.000140794 0.000010312 2 7 0.000117132 0.000206212 -0.000035224 3 8 0.000153274 0.000045804 0.000095446 4 16 -0.000022585 -0.000030615 0.000007939 5 6 -0.000299675 0.000052592 -0.000084003 6 1 -0.000026037 0.000011309 -0.000008489 7 1 -0.000036672 -0.000006786 -0.000004459 8 1 -0.000021827 0.000013214 -0.000011219 9 1 0.000011266 -0.000032629 0.000009031 10 1 -0.000015644 -0.000009591 -0.000026612 11 1 0.000003068 0.000052969 -0.000017780 12 7 0.000079894 -0.000132162 0.000055099 13 1 -0.000001949 -0.000018814 0.000003762 14 1 0.000017035 -0.000010712 0.000006196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299675 RMS 0.000077351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000165 Magnitude of corrector gradient = 0.0005075088 Magnitude of analytic gradient = 0.0005012907 Magnitude of difference = 0.0000613377 Angle between gradients (degrees)= 6.9359 Pt238 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.008888 -0.149185 -0.568117 2 7 0 2.998147 -0.059469 0.463393 3 8 0 1.556329 -0.193164 0.753431 4 16 0 -1.518989 0.224236 -0.706823 5 6 0 -2.070544 -1.330982 0.034838 6 1 0 -2.347407 -1.998946 -0.786430 7 1 0 -1.260500 -1.786853 0.608974 8 1 0 -2.938855 -1.168007 0.677262 9 1 0 1.974336 -1.087217 -1.117375 10 1 0 1.742783 0.742805 -1.132939 11 1 0 3.184435 0.934400 0.626796 12 7 0 -1.154540 1.115683 0.718815 13 1 0 -0.147667 1.214973 0.821341 14 1 0 -1.589565 2.031102 0.678407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432025 0.000000 3 O 1.397581 1.476765 0.000000 4 S 3.550296 4.674870 3.429890 0.000000 5 C 4.289751 5.243284 3.868490 1.809137 0.000000 6 H 4.737782 5.822248 4.568498 2.373847 1.094216 7 H 3.841405 4.597947 3.239635 2.417151 1.092530 8 H 5.202800 6.043392 4.600304 2.422819 1.092352 9 H 1.087558 2.145526 2.115178 3.753903 4.212846 10 H 1.088798 2.183542 2.114047 3.330112 4.495081 11 H 1.995968 1.024295 1.984481 4.940149 5.753014 12 N 3.641890 4.323313 3.010496 1.720449 2.700566 13 H 2.905556 3.412987 2.211575 2.279774 3.286020 14 H 4.388204 5.046169 3.853522 2.277851 3.456751 6 7 8 9 10 6 H 0.000000 7 H 1.781432 0.000000 8 H 1.784002 1.790115 0.000000 9 H 4.429248 3.732819 5.231319 0.000000 10 H 4.936285 4.295711 5.370825 1.844679 0.000000 11 H 6.418956 5.211812 6.474361 2.931452 2.282923 12 N 3.659181 2.906546 2.898404 4.244317 3.458686 13 H 4.213437 3.208498 3.672885 3.682608 2.759702 14 H 4.354464 3.832739 3.472014 5.064596 4.005649 11 12 13 14 11 H 0.000000 12 N 4.343735 0.000000 13 H 3.349549 1.016938 0.000000 14 H 4.898622 1.014333 1.662999 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1674945 1.1613083 1.1039013 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.3347267393 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.3299995895 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.008888 -0.149185 -0.568117 2 N 2 1.830 1.100 2.998147 -0.059469 0.463393 3 O 3 1.750 1.100 1.556329 -0.193164 0.753431 4 S 4 2.018 1.100 -1.518989 0.224236 -0.706823 5 C 5 1.925 1.100 -2.070544 -1.330982 0.034838 6 H 6 1.443 1.100 -2.347407 -1.998946 -0.786430 7 H 7 1.443 1.100 -1.260500 -1.786853 0.608974 8 H 8 1.443 1.100 -2.938855 -1.168007 0.677262 9 H 9 1.443 1.100 1.974336 -1.087217 -1.117375 10 H 10 1.443 1.100 1.742783 0.742805 -1.132939 11 H 11 1.443 1.100 3.184435 0.934400 0.626796 12 N 12 1.830 1.100 -1.154540 1.115683 0.718815 13 H 13 1.443 1.100 -0.147667 1.214973 0.821341 14 H 14 1.443 1.100 -1.589565 2.031102 0.678407 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00663 SCF Done: E(RwB97XD) = -663.725878390 A.U. after 7 cycles Convg = 0.4264D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046288 -0.000139948 0.000016180 2 7 0.000101647 0.000255463 -0.000056002 3 8 0.000160144 0.000050536 0.000080232 4 16 -0.000021831 -0.000025750 0.000001981 5 6 -0.000295379 0.000049035 -0.000080175 6 1 -0.000030664 0.000008659 -0.000012697 7 1 -0.000031859 -0.000010262 -0.000000799 8 1 -0.000028084 0.000013112 -0.000011127 9 1 0.000012885 -0.000014730 0.000020077 10 1 -0.000004811 -0.000034842 -0.000004422 11 1 -0.000004992 0.000005886 -0.000021172 12 7 0.000072495 -0.000133675 0.000053485 13 1 0.000010837 -0.000019553 0.000007066 14 1 0.000013325 -0.000003932 0.000007375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295379 RMS 0.000079477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000037 Magnitude of corrector gradient = 0.0005089551 Magnitude of analytic gradient = 0.0005150694 Magnitude of difference = 0.0000320992 Angle between gradients (degrees)= 3.5268 Pt238 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.008803 -0.149269 -0.568095 2 7 0 2.998140 -0.059347 0.463342 3 8 0 1.556342 -0.193131 0.753515 4 16 0 -1.518943 0.224236 -0.706819 5 6 0 -2.070406 -1.331002 0.034859 6 1 0 -2.347246 -1.998973 -0.786417 7 1 0 -1.260347 -1.786839 0.609001 8 1 0 -2.938732 -1.168067 0.677275 9 1 0 1.974262 -1.087369 -1.117248 10 1 0 1.742614 0.742640 -1.133001 11 1 0 3.184395 0.934536 0.626649 12 7 0 -1.154571 1.115726 0.718806 13 1 0 -0.147703 1.215058 0.821364 14 1 0 -1.589637 2.031123 0.678381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432039 0.000000 3 O 1.397605 1.476781 0.000000 4 S 3.550175 4.674798 3.429891 0.000000 5 C 4.289521 5.243173 3.868400 1.809133 0.000000 6 H 4.737534 5.822130 4.568419 2.373832 1.094220 7 H 3.841163 4.597843 3.239526 2.417164 1.092530 8 H 5.202595 6.043300 4.600217 2.422813 1.092353 9 H 1.087563 2.145558 2.115200 3.753831 4.212606 10 H 1.088796 2.183538 2.114074 3.329884 4.494776 11 H 1.996012 1.024287 1.984512 4.940046 5.752896 12 N 3.641876 4.323317 3.010542 1.720444 2.700558 13 H 2.905598 3.413007 2.211644 2.279774 3.286000 14 H 4.388232 5.046187 3.853587 2.277853 3.456753 6 7 8 9 10 6 H 0.000000 7 H 1.781443 0.000000 8 H 1.783999 1.790116 0.000000 9 H 4.428985 3.732545 5.231093 0.000000 10 H 4.935941 4.295417 5.370558 1.844679 0.000000 11 H 6.418822 5.211711 6.474271 2.931500 2.282964 12 N 3.659168 2.906567 2.898390 4.244328 3.458621 13 H 4.213424 3.208499 3.672858 3.682679 2.759713 14 H 4.354454 3.832764 3.472013 5.064647 4.005644 11 12 13 14 11 H 0.000000 12 N 4.343725 0.000000 13 H 3.349550 1.016941 0.000000 14 H 4.898628 1.014331 1.663002 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1673321 1.1613546 1.1039345 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.3356839454 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.3309565899 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.008803 -0.149269 -0.568095 2 N 2 1.830 1.100 2.998140 -0.059347 0.463342 3 O 3 1.750 1.100 1.556342 -0.193131 0.753515 4 S 4 2.018 1.100 -1.518943 0.224236 -0.706819 5 C 5 1.925 1.100 -2.070406 -1.331002 0.034859 6 H 6 1.443 1.100 -2.347246 -1.998973 -0.786417 7 H 7 1.443 1.100 -1.260347 -1.786839 0.609001 8 H 8 1.443 1.100 -2.938732 -1.168067 0.677275 9 H 9 1.443 1.100 1.974262 -1.087369 -1.117248 10 H 10 1.443 1.100 1.742614 0.742640 -1.133001 11 H 11 1.443 1.100 3.184395 0.934536 0.626649 12 N 12 1.830 1.100 -1.154571 1.115726 0.718806 13 H 13 1.443 1.100 -0.147703 1.215058 0.821364 14 H 14 1.443 1.100 -1.589637 2.031123 0.678381 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00663 SCF Done: E(RwB97XD) = -663.725878380 A.U. after 7 cycles Convg = 0.4279D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051805 -0.000136860 0.000036829 2 7 0.000090043 0.000236501 -0.000061270 3 8 0.000171757 0.000055931 0.000064020 4 16 -0.000022011 -0.000025493 0.000001742 5 6 -0.000299370 0.000046837 -0.000083097 6 1 -0.000029309 0.000008705 -0.000010070 7 1 -0.000031434 -0.000009599 -0.000001771 8 1 -0.000027495 0.000013146 -0.000010839 9 1 0.000015306 -0.000012168 0.000023413 10 1 -0.000007461 -0.000034179 -0.000003766 11 1 -0.000009784 0.000013570 -0.000024103 12 7 0.000076823 -0.000134322 0.000055617 13 1 0.000008369 -0.000019465 0.000006481 14 1 0.000012762 -0.000002605 0.000006814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299370 RMS 0.000078844 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000015 Magnitude of corrector gradient = 0.0005073404 Magnitude of analytic gradient = 0.0005109703 Magnitude of difference = 0.0000349127 Angle between gradients (degrees)= 3.9082 Pt238 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.008835 -0.149142 -0.568084 2 7 0 2.998124 -0.059487 0.463335 3 8 0 1.556323 -0.193167 0.753468 4 16 0 -1.518941 0.224247 -0.706824 5 6 0 -2.070543 -1.330998 0.034796 6 1 0 -2.347416 -1.998926 -0.786509 7 1 0 -1.260525 -1.786921 0.608954 8 1 0 -2.938883 -1.168023 0.677189 9 1 0 1.974242 -1.087113 -1.117374 10 1 0 1.742741 0.742844 -1.132822 11 1 0 3.184448 0.934319 0.626798 12 7 0 -1.154541 1.115673 0.718844 13 1 0 -0.147659 1.214896 0.821463 14 1 0 -1.589512 2.031125 0.678413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431976 0.000000 3 O 1.397571 1.476765 0.000000 4 S 3.550193 4.674789 3.429859 0.000000 5 C 4.289706 5.243260 3.868502 1.809158 0.000000 6 H 4.737756 5.822227 4.568531 2.373862 1.094225 7 H 3.841412 4.597969 3.239686 2.417198 1.092545 8 H 5.202763 6.043396 4.600331 2.422838 1.092357 9 H 1.087523 2.145458 2.115147 3.753738 4.212751 10 H 1.088750 2.183447 2.113992 3.330013 4.495029 11 H 1.995920 1.024249 1.984455 4.940103 5.753005 12 N 3.641825 4.323299 3.010490 1.720452 2.700589 13 H 2.905496 3.412954 2.211520 2.279794 3.286017 14 H 4.388100 5.046119 3.853490 2.277865 3.456805 6 7 8 9 10 6 H 0.000000 7 H 1.781459 0.000000 8 H 1.783998 1.790134 0.000000 9 H 4.429176 3.732781 5.231234 0.000000 10 H 4.936255 4.295707 5.370769 1.844607 0.000000 11 H 6.418947 5.211837 6.474378 2.931368 2.282859 12 N 3.659203 2.906607 2.898427 4.244202 3.458600 13 H 4.213449 3.208510 3.672881 3.682499 2.759651 14 H 4.354507 3.832823 3.472082 5.064445 4.005515 11 12 13 14 11 H 0.000000 12 N 4.343754 0.000000 13 H 3.349561 1.016951 0.000000 14 H 4.898606 1.014340 1.663019 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1674866 1.1613343 1.1039243 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.3366076187 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.3318804315 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.008835 -0.149142 -0.568084 2 N 2 1.830 1.100 2.998124 -0.059487 0.463335 3 O 3 1.750 1.100 1.556323 -0.193167 0.753468 4 S 4 2.018 1.100 -1.518941 0.224247 -0.706824 5 C 5 1.925 1.100 -2.070543 -1.330998 0.034796 6 H 6 1.443 1.100 -2.347416 -1.998926 -0.786509 7 H 7 1.443 1.100 -1.260525 -1.786921 0.608954 8 H 8 1.443 1.100 -2.938883 -1.168023 0.677189 9 H 9 1.443 1.100 1.974242 -1.087113 -1.117374 10 H 10 1.443 1.100 1.742741 0.742844 -1.132822 11 H 11 1.443 1.100 3.184448 0.934319 0.626798 12 N 12 1.830 1.100 -1.154541 1.115673 0.718844 13 H 13 1.443 1.100 -0.147659 1.214896 0.821463 14 H 14 1.443 1.100 -1.589512 2.031125 0.678413 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00663 SCF Done: E(RwB97XD) = -663.725878377 A.U. after 7 cycles Convg = 0.7022D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040082 -0.000143607 0.000013215 2 7 0.000116136 0.000220481 -0.000036292 3 8 0.000157896 0.000048871 0.000089916 4 16 -0.000022524 -0.000031404 0.000008159 5 6 -0.000294632 0.000048545 -0.000081681 6 1 -0.000027260 0.000011393 -0.000008573 7 1 -0.000038453 -0.000004907 -0.000006926 8 1 -0.000024309 0.000013702 -0.000011814 9 1 0.000011009 -0.000036189 0.000008127 10 1 -0.000014640 -0.000008308 -0.000023362 11 1 0.000001035 0.000040973 -0.000016483 12 7 0.000079425 -0.000130416 0.000054607 13 1 0.000000215 -0.000019683 0.000004246 14 1 0.000016019 -0.000009452 0.000006862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294632 RMS 0.000077676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000056 Magnitude of corrector gradient = 0.0005072052 Magnitude of analytic gradient = 0.0005034003 Magnitude of difference = 0.0000474989 Angle between gradients (degrees)= 5.3706 Pt238 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 116 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13376 NET REACTION COORDINATE UP TO THIS POINT = 15.52072 # OF POINTS ALONG THE PATH = 238 # OF STEPS = 5 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.010486 -0.154718 -0.567213 2 7 0 3.001352 -0.051782 0.461736 3 8 0 1.560872 -0.191662 0.755655 4 16 0 -1.519287 0.223866 -0.706754 5 6 0 -2.081145 -1.329202 0.031846 6 1 0 -2.359685 -1.994699 -0.790871 7 1 0 -1.275067 -1.790280 0.607461 8 1 0 -2.950125 -1.162270 0.672360 9 1 0 1.980117 -1.097084 -1.109492 10 1 0 1.738266 0.731700 -1.138081 11 1 0 3.182306 0.944432 0.617454 12 7 0 -1.152200 1.111559 0.720518 13 1 0 -0.144957 1.206676 0.823802 14 1 0 -1.583679 2.028725 0.681503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432183 0.000000 3 O 1.397675 1.476799 0.000000 4 S 3.552759 4.677341 3.434921 0.000000 5 C 4.298805 5.258173 3.883579 1.809208 0.000000 6 H 4.746994 5.838208 4.584044 2.373895 1.094228 7 H 3.853541 4.618590 3.258849 2.417351 1.092559 8 H 5.211464 6.057856 4.614988 2.422937 1.092360 9 H 1.087677 2.145771 2.115261 3.762038 4.224971 10 H 1.088913 2.183723 2.114309 3.324995 4.494880 11 H 1.996178 1.024419 1.984655 4.937379 5.763355 12 N 3.642018 4.321148 3.010046 1.720424 2.700838 13 H 2.904179 3.407942 2.206773 2.279759 3.287354 14 H 4.386883 5.039773 3.850171 2.277920 3.456183 6 7 8 9 10 6 H 0.000000 7 H 1.781436 0.000000 8 H 1.783985 1.790091 0.000000 9 H 4.443098 3.744953 5.242759 0.000000 10 H 4.934269 4.299707 5.370831 1.844928 0.000000 11 H 6.429272 5.229429 6.484436 2.931789 2.283070 12 N 3.659394 2.906639 2.899164 4.247170 3.457380 13 H 4.214380 3.210250 3.674753 3.682509 2.760637 14 H 4.354080 3.832170 3.471268 5.067444 4.003559 11 12 13 14 11 H 0.000000 12 N 4.338950 0.000000 13 H 3.343954 1.016982 0.000000 14 H 4.888190 1.014342 1.663110 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1783067 1.1582427 1.1013084 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.2170932192 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.2123754383 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.010486 -0.154718 -0.567213 2 N 2 1.830 1.100 3.001352 -0.051782 0.461736 3 O 3 1.750 1.100 1.560872 -0.191662 0.755655 4 S 4 2.018 1.100 -1.519287 0.223866 -0.706754 5 C 5 1.925 1.100 -2.081145 -1.329202 0.031846 6 H 6 1.443 1.100 -2.359685 -1.994699 -0.790871 7 H 7 1.443 1.100 -1.275067 -1.790280 0.607461 8 H 8 1.443 1.100 -2.950125 -1.162270 0.672360 9 H 9 1.443 1.100 1.980117 -1.097084 -1.109492 10 H 10 1.443 1.100 1.738266 0.731700 -1.138081 11 H 11 1.443 1.100 3.182306 0.944432 0.617454 12 N 12 1.830 1.100 -1.152200 1.111559 0.720518 13 H 13 1.443 1.100 -0.144957 1.206676 0.823802 14 H 14 1.443 1.100 -1.583679 2.028725 0.681503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00663 SCF Done: E(RwB97XD) = -663.725899787 A.U. after 10 cycles Convg = 0.7748D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095240 -0.000125047 0.000042662 2 7 0.000037343 0.000326048 -0.000116616 3 8 0.000185449 0.000051152 0.000035892 4 16 -0.000029869 -0.000037824 0.000017476 5 6 -0.000286537 0.000052702 -0.000070904 6 1 -0.000027401 0.000015474 -0.000007759 7 1 -0.000043101 -0.000000834 -0.000009934 8 1 -0.000023310 0.000014754 -0.000012852 9 1 0.000023263 0.000059695 0.000058128 10 1 0.000004256 -0.000110959 0.000046750 11 1 -0.000027356 -0.000084404 -0.000036463 12 7 0.000068160 -0.000127679 0.000043311 13 1 0.000005947 -0.000019503 0.000004441 14 1 0.000017916 -0.000013575 0.000005868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326048 RMS 0.000089655 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt239 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.010614 -0.154361 -0.567168 2 7 0 3.001328 -0.051976 0.461641 3 8 0 1.560877 -0.191874 0.755552 4 16 0 -1.519291 0.223826 -0.706745 5 6 0 -2.081462 -1.329130 0.031857 6 1 0 -2.360124 -1.994536 -0.790900 7 1 0 -1.275521 -1.790394 0.607519 8 1 0 -2.950486 -1.162019 0.672281 9 1 0 1.980263 -1.096265 -1.109858 10 1 0 1.738358 0.732163 -1.137463 11 1 0 3.182392 0.943892 0.617943 12 7 0 -1.152153 1.111506 0.720496 13 1 0 -0.144879 1.206348 0.823940 14 1 0 -1.583397 2.028778 0.681408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431938 0.000000 3 O 1.397590 1.476771 0.000000 4 S 3.552849 4.677306 3.434902 0.000000 5 C 4.299302 5.258383 3.883777 1.809210 0.000000 6 H 4.747594 5.838455 4.584250 2.373861 1.094233 7 H 3.854241 4.618962 3.259192 2.417395 1.092562 8 H 5.211921 6.058106 4.615248 2.422932 1.092370 9 H 1.087482 2.145396 2.115080 3.761917 4.225559 10 H 1.088707 2.183368 2.113965 3.325087 4.495249 11 H 1.995924 1.024191 1.984492 4.937521 5.763530 12 N 3.641921 4.321122 3.010076 1.720402 2.700842 13 H 2.903938 3.407822 2.206650 2.279771 3.287308 14 H 4.386565 5.039597 3.850098 2.277922 3.456231 6 7 8 9 10 6 H 0.000000 7 H 1.781463 0.000000 8 H 1.783960 1.790128 0.000000 9 H 4.443825 3.745841 5.243342 0.000000 10 H 4.934830 4.300200 5.371067 1.844567 0.000000 11 H 6.429516 5.229667 6.484597 2.931323 2.282874 12 N 3.659373 2.906718 2.899180 4.246938 3.457017 13 H 4.214342 3.210241 3.674723 3.682096 2.760169 14 H 4.354085 3.832274 3.471340 5.066972 4.002944 11 12 13 14 11 H 0.000000 12 N 4.338996 0.000000 13 H 3.343957 1.017004 0.000000 14 H 4.888123 1.014341 1.663142 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1789190 1.1581792 1.1012796 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.2233883062 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.2186709144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.010614 -0.154361 -0.567168 2 N 2 1.830 1.100 3.001328 -0.051976 0.461641 3 O 3 1.750 1.100 1.560877 -0.191874 0.755552 4 S 4 2.018 1.100 -1.519291 0.223826 -0.706745 5 C 5 1.925 1.100 -2.081462 -1.329130 0.031857 6 H 6 1.443 1.100 -2.360124 -1.994536 -0.790900 7 H 7 1.443 1.100 -1.275521 -1.790394 0.607519 8 H 8 1.443 1.100 -2.950486 -1.162019 0.672281 9 H 9 1.443 1.100 1.980263 -1.096265 -1.109858 10 H 10 1.443 1.100 1.738358 0.732163 -1.137463 11 H 11 1.443 1.100 3.182392 0.943892 0.617943 12 N 12 1.830 1.100 -1.152153 1.111506 0.720496 13 H 13 1.443 1.100 -0.144879 1.206348 0.823940 14 H 14 1.443 1.100 -1.583397 2.028778 0.681408 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00663 SCF Done: E(RwB97XD) = -663.725899837 A.U. after 8 cycles Convg = 0.7166D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044788 -0.000119807 0.000003169 2 7 0.000118969 0.000171800 -0.000027053 3 8 0.000157826 0.000029702 0.000113020 4 16 -0.000027669 -0.000042164 0.000013423 5 6 -0.000301051 0.000054565 -0.000076529 6 1 -0.000022710 0.000013481 -0.000004379 7 1 -0.000045137 0.000001635 -0.000011655 8 1 -0.000014875 0.000013615 -0.000011836 9 1 0.000012394 -0.000061712 -0.000007796 10 1 -0.000021399 0.000005920 -0.000039039 11 1 0.000004777 0.000090201 -0.000012077 12 7 0.000087462 -0.000125583 0.000054093 13 1 -0.000012068 -0.000018091 0.000001444 14 1 0.000018691 -0.000013562 0.000005216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301051 RMS 0.000076639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000723 Magnitude of corrector gradient = 0.0005087051 Magnitude of analytic gradient = 0.0004966797 Magnitude of difference = 0.0001319411 Angle between gradients (degrees)= 15.0198 Pt239 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.010628 -0.154430 -0.567229 2 7 0 3.001348 -0.051848 0.461693 3 8 0 1.560905 -0.191966 0.755547 4 16 0 -1.519321 0.223809 -0.706745 5 6 0 -2.081386 -1.329081 0.031964 6 1 0 -2.360008 -1.994591 -0.790695 7 1 0 -1.275379 -1.790196 0.607584 8 1 0 -2.950322 -1.161972 0.672475 9 1 0 1.980438 -1.096476 -1.109861 10 1 0 1.738195 0.732056 -1.137678 11 1 0 3.182219 0.944211 0.617843 12 7 0 -1.152171 1.111558 0.720451 13 1 0 -0.144933 1.206586 0.823735 14 1 0 -1.583539 2.028753 0.681346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432038 0.000000 3 O 1.397640 1.476774 0.000000 4 S 3.552896 4.677359 3.434961 0.000000 5 C 4.299235 5.258344 3.883670 1.809164 0.000000 6 H 4.747482 5.838396 4.584090 2.373837 1.094212 7 H 3.854058 4.618824 3.258948 2.417268 1.092526 8 H 5.211817 6.057985 4.615082 2.422891 1.092350 9 H 1.087571 2.145527 2.115158 3.762176 4.225670 10 H 1.088801 2.183586 2.114131 3.324970 4.495058 11 H 1.996005 1.024320 1.984571 4.937407 5.763389 12 N 3.641997 4.321133 3.010180 1.720402 2.700774 13 H 2.904064 3.407905 2.206916 2.279728 3.287303 14 H 4.386715 5.039677 3.850276 2.277881 3.456097 6 7 8 9 10 6 H 0.000000 7 H 1.781398 0.000000 8 H 1.783982 1.790058 0.000000 9 H 4.443866 3.745826 5.243415 0.000000 10 H 4.934599 4.299921 5.370864 1.844717 0.000000 11 H 6.429371 5.229462 6.484370 2.931492 2.282996 12 N 3.659316 2.906561 2.899067 4.247198 3.457004 13 H 4.214318 3.210192 3.674664 3.682402 2.760161 14 H 4.353976 3.832072 3.471153 5.067288 4.003022 11 12 13 14 11 H 0.000000 12 N 4.338832 0.000000 13 H 3.343826 1.016969 0.000000 14 H 4.888017 1.014325 1.663076 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1787929 1.1581731 1.1012771 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.2209147419 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.2161971543 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.010628 -0.154430 -0.567229 2 N 2 1.830 1.100 3.001348 -0.051848 0.461693 3 O 3 1.750 1.100 1.560905 -0.191966 0.755547 4 S 4 2.018 1.100 -1.519321 0.223809 -0.706745 5 C 5 1.925 1.100 -2.081386 -1.329081 0.031964 6 H 6 1.443 1.100 -2.360008 -1.994591 -0.790695 7 H 7 1.443 1.100 -1.275379 -1.790196 0.607584 8 H 8 1.443 1.100 -2.950322 -1.161972 0.672475 9 H 9 1.443 1.100 1.980438 -1.096476 -1.109861 10 H 10 1.443 1.100 1.738195 0.732056 -1.137678 11 H 11 1.443 1.100 3.182219 0.944211 0.617843 12 N 12 1.830 1.100 -1.152171 1.111558 0.720451 13 H 13 1.443 1.100 -0.144933 1.206586 0.823735 14 H 14 1.443 1.100 -1.583539 2.028753 0.681346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00663 SCF Done: E(RwB97XD) = -663.725899851 A.U. after 7 cycles Convg = 0.7290D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054267 -0.000141079 0.000019298 2 7 0.000091147 0.000277593 -0.000068120 3 8 0.000168212 0.000040510 0.000073853 4 16 -0.000028573 -0.000028784 0.000001710 5 6 -0.000295247 0.000055025 -0.000073853 6 1 -0.000032206 0.000007426 -0.000013810 7 1 -0.000028405 -0.000012910 0.000002787 8 1 -0.000029481 0.000013911 -0.000010477 9 1 0.000014809 -0.000006412 0.000020474 10 1 -0.000001967 -0.000043367 0.000003660 11 1 -0.000009630 -0.000009960 -0.000019349 12 7 0.000068337 -0.000132452 0.000048494 13 1 0.000017563 -0.000019782 0.000008080 14 1 0.000011174 0.000000281 0.000007252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295247 RMS 0.000081358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000194 Magnitude of corrector gradient = 0.0005118464 Magnitude of analytic gradient = 0.0005272631 Magnitude of difference = 0.0000626434 Angle between gradients (degrees)= 6.7003 Pt239 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.010621 -0.154623 -0.567211 2 7 0 3.001338 -0.051673 0.461690 3 8 0 1.560917 -0.191810 0.755629 4 16 0 -1.519321 0.223803 -0.706740 5 6 0 -2.081156 -1.329121 0.032027 6 1 0 -2.359755 -1.994660 -0.790625 7 1 0 -1.275092 -1.790161 0.607629 8 1 0 -2.950094 -1.162093 0.672557 9 1 0 1.980465 -1.096821 -1.109618 10 1 0 1.738157 0.731706 -1.137884 11 1 0 3.182183 0.944404 0.617651 12 7 0 -1.152201 1.111624 0.720412 13 1 0 -0.144957 1.206688 0.823698 14 1 0 -1.583622 2.028796 0.681308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432046 0.000000 3 O 1.397685 1.476771 0.000000 4 S 3.552910 4.677337 3.434985 0.000000 5 C 4.298974 5.258159 3.883526 1.809147 0.000000 6 H 4.747193 5.838220 4.583976 2.373804 1.094219 7 H 3.853718 4.618603 3.258769 2.417285 1.092527 8 H 5.211594 6.057808 4.614929 2.422866 1.092350 9 H 1.087589 2.145582 2.115233 3.762294 4.225409 10 H 1.088799 2.183563 2.114163 3.324908 4.494758 11 H 1.996075 1.024304 1.984572 4.937349 5.763212 12 N 3.642087 4.321121 3.010181 1.720397 2.700753 13 H 2.904189 3.407888 2.206906 2.279732 3.287239 14 H 4.386879 5.039688 3.850291 2.277897 3.456113 6 7 8 9 10 6 H 0.000000 7 H 1.781412 0.000000 8 H 1.783975 1.790061 0.000000 9 H 4.443577 3.745438 5.243168 0.000000 10 H 4.934221 4.299569 5.370649 1.844728 0.000000 11 H 6.429185 5.229268 6.484225 2.931584 2.283058 12 N 3.659292 2.906575 2.899051 4.247332 3.457133 13 H 4.214261 3.210140 3.674611 3.682564 2.760349 14 H 4.353983 3.832109 3.471181 5.067506 4.003263 11 12 13 14 11 H 0.000000 12 N 4.338826 0.000000 13 H 3.343817 1.016979 0.000000 14 H 4.888033 1.014327 1.663098 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1785642 1.1582139 1.1012974 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.2212609343 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.2165432327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.010621 -0.154623 -0.567211 2 N 2 1.830 1.100 3.001338 -0.051673 0.461690 3 O 3 1.750 1.100 1.560917 -0.191810 0.755629 4 S 4 2.018 1.100 -1.519321 0.223803 -0.706740 5 C 5 1.925 1.100 -2.081156 -1.329121 0.032027 6 H 6 1.443 1.100 -2.359755 -1.994660 -0.790625 7 H 7 1.443 1.100 -1.275092 -1.790161 0.607629 8 H 8 1.443 1.100 -2.950094 -1.162093 0.672557 9 H 9 1.443 1.100 1.980465 -1.096821 -1.109618 10 H 10 1.443 1.100 1.738157 0.731706 -1.137884 11 H 11 1.443 1.100 3.182183 0.944404 0.617651 12 N 12 1.830 1.100 -1.152201 1.111624 0.720412 13 H 13 1.443 1.100 -0.144957 1.206688 0.823698 14 H 14 1.443 1.100 -1.583622 2.028796 0.681308 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00663 SCF Done: E(RwB97XD) = -663.725899836 A.U. after 7 cycles Convg = 0.8005D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055759 -0.000132628 0.000045079 2 7 0.000087841 0.000249731 -0.000068326 3 8 0.000174909 0.000038420 0.000045139 4 16 -0.000024712 -0.000024018 0.000000066 5 6 -0.000303457 0.000048330 -0.000077703 6 1 -0.000030238 0.000007712 -0.000009549 7 1 -0.000027515 -0.000011252 0.000001249 8 1 -0.000029129 0.000013127 -0.000008976 9 1 0.000017600 0.000002984 0.000032551 10 1 -0.000006810 -0.000044491 0.000003690 11 1 -0.000012668 0.000003460 -0.000027924 12 7 0.000076985 -0.000131068 0.000052625 13 1 0.000008804 -0.000018516 0.000006264 14 1 0.000012631 -0.000001790 0.000005815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303457 RMS 0.000079760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000001 Magnitude of corrector gradient = 0.0005053180 Magnitude of analytic gradient = 0.0005169027 Magnitude of difference = 0.0000650153 Angle between gradients (degrees)= 7.1768 Pt239 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.010640 -0.154311 -0.567173 2 7 0 3.001330 -0.051920 0.461647 3 8 0 1.560898 -0.191958 0.755550 4 16 0 -1.519289 0.223822 -0.706746 5 6 0 -2.081447 -1.329113 0.031904 6 1 0 -2.360115 -1.994558 -0.790815 7 1 0 -1.275477 -1.790345 0.607551 8 1 0 -2.950424 -1.161990 0.672376 9 1 0 1.980389 -1.096191 -1.109921 10 1 0 1.738287 0.732200 -1.137432 11 1 0 3.182288 0.943990 0.617978 12 7 0 -1.152146 1.111527 0.720488 13 1 0 -0.144878 1.206395 0.823908 14 1 0 -1.583390 2.028798 0.681359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431929 0.000000 3 O 1.397599 1.476765 0.000000 4 S 3.552867 4.677304 3.434928 0.000000 5 C 4.299329 5.258376 3.883743 1.809207 0.000000 6 H 4.747634 5.838458 4.584207 2.373871 1.094230 7 H 3.854238 4.618927 3.259105 2.417373 1.092563 8 H 5.211915 6.058055 4.615182 2.422932 1.092362 9 H 1.087487 2.145378 2.115087 3.762012 4.225699 10 H 1.088702 2.183386 2.113981 3.325017 4.495189 11 H 1.995898 1.024218 1.984493 4.937445 5.763453 12 N 3.641927 4.321108 3.010134 1.720410 2.700828 13 H 2.903943 3.407817 2.206748 2.279771 3.287304 14 H 4.386553 5.039575 3.850169 2.277911 3.456214 6 7 8 9 10 6 H 0.000000 7 H 1.781452 0.000000 8 H 1.783974 1.790106 0.000000 9 H 4.443971 3.745961 5.243456 0.000000 10 H 4.934800 4.300112 5.370975 1.844555 0.000000 11 H 6.429463 5.229566 6.484464 2.931303 2.282862 12 N 3.659370 2.906686 2.899137 4.247022 3.456929 13 H 4.214345 3.210220 3.674683 3.682168 2.760077 14 H 4.354077 3.832246 3.471309 5.067027 4.002836 11 12 13 14 11 H 0.000000 12 N 4.338882 0.000000 13 H 3.343845 1.016998 0.000000 14 H 4.887996 1.014341 1.663124 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1788803 1.1581751 1.1012812 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.2230790631 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.2183616053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.010640 -0.154311 -0.567173 2 N 2 1.830 1.100 3.001330 -0.051920 0.461647 3 O 3 1.750 1.100 1.560898 -0.191958 0.755550 4 S 4 2.018 1.100 -1.519289 0.223822 -0.706746 5 C 5 1.925 1.100 -2.081447 -1.329113 0.031904 6 H 6 1.443 1.100 -2.360115 -1.994558 -0.790815 7 H 7 1.443 1.100 -1.275477 -1.790345 0.607551 8 H 8 1.443 1.100 -2.950424 -1.161990 0.672376 9 H 9 1.443 1.100 1.980389 -1.096191 -1.109921 10 H 10 1.443 1.100 1.738287 0.732200 -1.137432 11 H 11 1.443 1.100 3.182288 0.943990 0.617978 12 N 12 1.830 1.100 -1.152146 1.111527 0.720488 13 H 13 1.443 1.100 -0.144878 1.206395 0.823908 14 H 14 1.443 1.100 -1.583390 2.028798 0.681359 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00663 SCF Done: E(RwB97XD) = -663.725899827 A.U. after 8 cycles Convg = 0.5683D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038609 -0.000136733 0.000000899 2 7 0.000126853 0.000203819 -0.000023837 3 8 0.000155980 0.000030342 0.000107427 4 16 -0.000028578 -0.000040915 0.000014331 5 6 -0.000291264 0.000052331 -0.000074056 6 1 -0.000025380 0.000013729 -0.000005760 7 1 -0.000045040 0.000000674 -0.000011764 8 1 -0.000020754 0.000014732 -0.000012063 9 1 0.000010619 -0.000059281 -0.000006227 10 1 -0.000020241 0.000010872 -0.000037560 11 1 0.000005259 0.000067587 -0.000010639 12 7 0.000082163 -0.000124089 0.000050599 13 1 -0.000006278 -0.000019690 0.000002257 14 1 0.000018053 -0.000013377 0.000006392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291264 RMS 0.000077269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000300 Magnitude of corrector gradient = 0.0005057423 Magnitude of analytic gradient = 0.0005007604 Magnitude of difference = 0.0001088515 Angle between gradients (degrees)= 12.4043 Pt239 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.010614 -0.154568 -0.567225 2 7 0 3.001336 -0.051710 0.461704 3 8 0 1.560908 -0.191880 0.755604 4 16 0 -1.519318 0.223807 -0.706744 5 6 0 -2.081209 -1.329107 0.032004 6 1 0 -2.359792 -1.994654 -0.790635 7 1 0 -1.275148 -1.790128 0.607605 8 1 0 -2.950135 -1.162065 0.672541 9 1 0 1.980483 -1.096750 -1.109691 10 1 0 1.738114 0.731803 -1.137865 11 1 0 3.182148 0.944403 0.617696 12 7 0 -1.152197 1.111602 0.720427 13 1 0 -0.144969 1.206723 0.823666 14 1 0 -1.583652 2.028752 0.681337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432062 0.000000 3 O 1.397678 1.476772 0.000000 4 S 3.552894 4.677338 3.434975 0.000000 5 C 4.299027 5.258198 3.883542 1.809147 0.000000 6 H 4.747239 5.838242 4.583966 2.373816 1.094211 7 H 3.853767 4.618625 3.258760 2.417244 1.092516 8 H 5.211631 6.057833 4.614940 2.422871 1.092347 9 H 1.087605 2.145584 2.115221 3.762293 4.225494 10 H 1.088825 2.183631 2.114194 3.324874 4.494794 11 H 1.996062 1.024338 1.984584 4.937325 5.763229 12 N 3.642061 4.321118 3.010190 1.720399 2.700750 13 H 2.904174 3.407917 2.206975 2.279718 3.287277 14 H 4.386860 5.039710 3.850322 2.277879 3.456069 6 7 8 9 10 6 H 0.000000 7 H 1.781392 0.000000 8 H 1.783983 1.790045 0.000000 9 H 4.443649 3.745532 5.243244 0.000000 10 H 4.934264 4.299599 5.370659 1.844761 0.000000 11 H 6.429195 5.229268 6.484219 2.931581 2.283075 12 N 3.659293 2.906525 2.899040 4.247333 3.457078 13 H 4.214288 3.210157 3.674636 3.682581 2.760281 14 H 4.353951 3.832030 3.471118 5.067505 4.003211 11 12 13 14 11 H 0.000000 12 N 4.338784 0.000000 13 H 3.343791 1.016963 0.000000 14 H 4.888017 1.014320 1.663069 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1786048 1.1582079 1.1012973 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.2210375599 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.2163198302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.010614 -0.154568 -0.567225 2 N 2 1.830 1.100 3.001336 -0.051710 0.461704 3 O 3 1.750 1.100 1.560908 -0.191880 0.755604 4 S 4 2.018 1.100 -1.519318 0.223807 -0.706744 5 C 5 1.925 1.100 -2.081209 -1.329107 0.032004 6 H 6 1.443 1.100 -2.359792 -1.994654 -0.790635 7 H 7 1.443 1.100 -1.275148 -1.790128 0.607605 8 H 8 1.443 1.100 -2.950135 -1.162065 0.672541 9 H 9 1.443 1.100 1.980483 -1.096750 -1.109691 10 H 10 1.443 1.100 1.738114 0.731803 -1.137865 11 H 11 1.443 1.100 3.182148 0.944403 0.617696 12 N 12 1.830 1.100 -1.152197 1.111602 0.720427 13 H 13 1.443 1.100 -0.144969 1.206723 0.823666 14 H 14 1.443 1.100 -1.583652 2.028752 0.681337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00663 SCF Done: E(RwB97XD) = -663.725899823 A.U. after 8 cycles Convg = 0.6205D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055547 -0.000142948 0.000034462 2 7 0.000084096 0.000284986 -0.000076549 3 8 0.000173823 0.000041421 0.000047853 4 16 -0.000027369 -0.000023589 -0.000001634 5 6 -0.000299375 0.000053232 -0.000075594 6 1 -0.000033006 0.000006114 -0.000013701 7 1 -0.000023640 -0.000016299 0.000005885 8 1 -0.000031771 0.000013464 -0.000009694 9 1 0.000016594 0.000013762 0.000034819 10 1 0.000000709 -0.000056584 0.000015404 11 1 -0.000013929 -0.000023019 -0.000026029 12 7 0.000066666 -0.000135096 0.000048788 13 1 0.000022179 -0.000019390 0.000009103 14 1 0.000009476 0.000003947 0.000006887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299375 RMS 0.000082910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000397 Magnitude of corrector gradient = 0.0005117456 Magnitude of analytic gradient = 0.0005373206 Magnitude of difference = 0.0001013827 Angle between gradients (degrees)= 10.7350 Pt239 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 117 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13365 NET REACTION COORDINATE UP TO THIS POINT = 15.65436 # OF POINTS ALONG THE PATH = 239 # OF STEPS = 6 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012494 -0.159028 -0.566275 2 7 0 3.004554 -0.044506 0.459935 3 8 0 1.565473 -0.190970 0.757509 4 16 0 -1.519594 0.223301 -0.706670 5 6 0 -2.092735 -1.327166 0.029152 6 1 0 -2.373357 -1.990110 -0.794959 7 1 0 -1.290958 -1.793922 0.606405 8 1 0 -2.962388 -1.155623 0.667615 9 1 0 1.986572 -1.104453 -1.102958 10 1 0 1.733949 0.722278 -1.141512 11 1 0 3.180187 0.953314 0.609715 12 7 0 -1.149658 1.107387 0.722055 13 1 0 -0.141942 1.197459 0.826540 14 1 0 -1.576776 2.026677 0.683964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431924 0.000000 3 O 1.397588 1.476806 0.000000 4 S 3.555493 4.679808 3.439925 0.000000 5 C 4.309522 5.273817 3.899222 1.809385 0.000000 6 H 4.758240 5.855089 4.600157 2.374004 1.094259 7 H 3.867926 4.640402 3.278946 2.417774 1.092670 8 H 5.221602 6.073064 4.630352 2.423168 1.092409 9 H 1.087442 2.145324 2.114974 3.770036 4.239341 10 H 1.088661 2.183352 2.113927 3.320182 4.496019 11 H 1.995937 1.024170 1.984572 4.934950 5.774196 12 N 3.641813 4.318917 3.009805 1.720382 2.701215 13 H 2.901996 3.402545 2.201764 2.279833 3.288640 14 H 4.384433 5.032750 3.846699 2.278002 3.455902 6 7 8 9 10 6 H 0.000000 7 H 1.781544 0.000000 8 H 1.783942 1.790209 0.000000 9 H 4.459622 3.760251 5.256400 0.000000 10 H 4.934279 4.305408 5.371688 1.844519 0.000000 11 H 6.440396 5.247709 6.494781 2.931275 2.282932 12 N 3.659681 2.907050 2.900029 4.249570 3.454907 13 H 4.215337 3.212017 3.676570 3.681349 2.760071 14 H 4.353887 3.832060 3.470911 5.068975 3.999340 11 12 13 14 11 H 0.000000 12 N 4.334041 0.000000 13 H 3.338137 1.017114 0.000000 14 H 4.877121 1.014383 1.663333 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1906009 1.1549516 1.0986052 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.1041407960 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.0994329860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.012494 -0.159028 -0.566275 2 N 2 1.830 1.100 3.004554 -0.044506 0.459935 3 O 3 1.750 1.100 1.565473 -0.190970 0.757509 4 S 4 2.018 1.100 -1.519594 0.223301 -0.706670 5 C 5 1.925 1.100 -2.092735 -1.327166 0.029152 6 H 6 1.443 1.100 -2.373357 -1.990110 -0.794959 7 H 7 1.443 1.100 -1.290958 -1.793922 0.606405 8 H 8 1.443 1.100 -2.962388 -1.155623 0.667615 9 H 9 1.443 1.100 1.986572 -1.104453 -1.102958 10 H 10 1.443 1.100 1.733949 0.722278 -1.141512 11 H 11 1.443 1.100 3.180187 0.953314 0.609715 12 N 12 1.830 1.100 -1.149658 1.107387 0.722055 13 H 13 1.443 1.100 -0.141942 1.197459 0.826540 14 H 14 1.443 1.100 -1.576776 2.026677 0.683964 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725921294 A.U. after 10 cycles Convg = 0.7307D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068491 -0.000114784 -0.000006172 2 7 0.000103648 0.000159389 -0.000026777 3 8 0.000173149 0.000013990 0.000148164 4 16 -0.000027791 -0.000090240 0.000048797 5 6 -0.000272231 0.000061305 -0.000053328 6 1 -0.000012277 0.000027027 0.000005186 7 1 -0.000093875 0.000038791 -0.000049179 8 1 0.000011061 0.000017030 -0.000022849 9 1 0.000013493 -0.000086211 -0.000026637 10 1 -0.000049574 0.000027526 -0.000058168 11 1 0.000003300 0.000107811 -0.000005983 12 7 0.000119215 -0.000093817 0.000052277 13 1 -0.000073366 -0.000017904 -0.000011245 14 1 0.000036758 -0.000049911 0.000005913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272231 RMS 0.000080995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt240 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012363 -0.159538 -0.566386 2 7 0 3.004525 -0.044084 0.459921 3 8 0 1.565549 -0.191129 0.757636 4 16 0 -1.519662 0.223330 -0.706646 5 6 0 -2.092242 -1.327061 0.029229 6 1 0 -2.372684 -1.990155 -0.794751 7 1 0 -1.290291 -1.793336 0.606278 8 1 0 -2.961704 -1.155714 0.667878 9 1 0 1.986854 -1.105461 -1.102632 10 1 0 1.733034 0.721447 -1.142213 11 1 0 3.179688 0.954131 0.609147 12 7 0 -1.149798 1.107493 0.722019 13 1 0 -0.142257 1.198385 0.825950 14 1 0 -1.577580 2.026387 0.684192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432139 0.000000 3 O 1.397740 1.476790 0.000000 4 S 3.555483 4.679814 3.440120 0.000000 5 C 4.308787 5.273382 3.898763 1.809163 0.000000 6 H 4.757305 5.854551 4.599574 2.373800 1.094204 7 H 3.866776 4.639692 3.278078 2.417296 1.092485 8 H 5.220835 6.072467 4.629741 2.422925 1.092336 9 H 1.087649 2.145635 2.115207 3.770695 4.239014 10 H 1.088915 2.183932 2.114302 3.319318 4.494597 11 H 1.996193 1.024395 1.984721 4.934498 5.773508 12 N 3.642062 4.318938 3.010116 1.720357 2.700965 13 H 2.902575 3.402932 2.202730 2.279656 3.288630 14 H 4.385192 5.033173 3.847341 2.277894 3.455354 6 7 8 9 10 6 H 0.000000 7 H 1.781347 0.000000 8 H 1.783962 1.789966 0.000000 9 H 4.459041 3.759418 5.255992 0.000000 10 H 4.932589 4.303702 5.370357 1.844880 0.000000 11 H 6.439611 5.246837 6.493966 2.931717 2.283465 12 N 3.659435 2.906535 2.899662 4.250306 3.454724 13 H 4.215242 3.211951 3.676418 3.682424 2.760046 14 H 4.353398 3.831304 3.470134 5.070148 3.999849 11 12 13 14 11 H 0.000000 12 N 4.333672 0.000000 13 H 3.337961 1.016957 0.000000 14 H 4.877188 1.014295 1.663080 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1901804 1.1550379 1.0986584 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.1052093699 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.1005007518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.012363 -0.159538 -0.566386 2 N 2 1.830 1.100 3.004525 -0.044084 0.459921 3 O 3 1.750 1.100 1.565549 -0.191129 0.757636 4 S 4 2.018 1.100 -1.519662 0.223330 -0.706646 5 C 5 1.925 1.100 -2.092242 -1.327061 0.029229 6 H 6 1.443 1.100 -2.372684 -1.990155 -0.794751 7 H 7 1.443 1.100 -1.290291 -1.793336 0.606278 8 H 8 1.443 1.100 -2.961704 -1.155714 0.667878 9 H 9 1.443 1.100 1.986854 -1.105461 -1.102632 10 H 10 1.443 1.100 1.733034 0.721447 -1.142213 11 H 11 1.443 1.100 3.179688 0.954131 0.609147 12 N 12 1.830 1.100 -1.149798 1.107493 0.722019 13 H 13 1.443 1.100 -0.142257 1.198385 0.825950 14 H 14 1.443 1.100 -1.577580 2.026387 0.684192 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725921363 A.U. after 9 cycles Convg = 0.3619D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065781 -0.000127653 0.000038316 2 7 0.000044144 0.000335885 -0.000125250 3 8 0.000195243 0.000029249 0.000044261 4 16 -0.000018861 -0.000019794 -0.000004923 5 6 -0.000302507 0.000063660 -0.000076472 6 1 -0.000035069 0.000004190 -0.000015528 7 1 -0.000010389 -0.000029375 0.000019045 8 1 -0.000038470 0.000014883 -0.000006540 9 1 0.000021589 0.000041755 0.000042574 10 1 0.000010744 -0.000102997 0.000051394 11 1 -0.000027979 -0.000064262 -0.000027868 12 7 0.000038770 -0.000147356 0.000039163 13 1 0.000058026 -0.000020080 0.000015263 14 1 -0.000001022 0.000021894 0.000006564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335885 RMS 0.000091623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001627 Magnitude of corrector gradient = 0.0005241033 Magnitude of analytic gradient = 0.0005937868 Magnitude of difference = 0.0002184333 Angle between gradients (degrees)= 21.3863 Pt240 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012298 -0.159435 -0.566339 2 7 0 3.004457 -0.044058 0.459771 3 8 0 1.565548 -0.191325 0.757638 4 16 0 -1.519607 0.223330 -0.706643 5 6 0 -2.092282 -1.327057 0.029274 6 1 0 -2.372839 -1.990090 -0.794751 7 1 0 -1.290410 -1.793550 0.606399 8 1 0 -2.961817 -1.155618 0.667848 9 1 0 1.986878 -1.105083 -1.102800 10 1 0 1.732850 0.721545 -1.141775 11 1 0 3.179546 0.953958 0.609311 12 7 0 -1.149812 1.107545 0.721997 13 1 0 -0.142174 1.198002 0.826298 14 1 0 -1.577261 2.026636 0.683998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431989 0.000000 3 O 1.397683 1.476778 0.000000 4 S 3.555355 4.679655 3.440092 0.000000 5 C 4.308791 5.273345 3.898733 1.809207 0.000000 6 H 4.757404 5.854586 4.599604 2.373814 1.094231 7 H 3.866980 4.639839 3.278185 2.417523 1.092560 8 H 5.220865 6.072503 4.629790 2.422952 1.092364 9 H 1.087515 2.145430 2.115113 3.770552 4.239152 10 H 1.088734 2.183594 2.114022 3.319042 4.494415 11 H 1.996062 1.024233 1.984607 4.934328 5.773356 12 N 3.641976 4.318901 3.010234 1.720348 2.701000 13 H 2.902382 3.402696 2.202556 2.279740 3.288478 14 H 4.384882 5.032911 3.847339 2.277964 3.455600 6 7 8 9 10 6 H 0.000000 7 H 1.781432 0.000000 8 H 1.783938 1.790066 0.000000 9 H 4.459289 3.759783 5.256171 0.000000 10 H 4.932552 4.303710 5.370138 1.844620 0.000000 11 H 6.439548 5.246839 6.493849 2.931455 2.283253 12 N 3.659462 2.906800 2.899690 4.250228 3.454329 13 H 4.215162 3.211882 3.676278 3.682184 2.759717 14 H 4.353588 3.831727 3.470446 5.069852 3.999193 11 12 13 14 11 H 0.000000 12 N 4.333547 0.000000 13 H 3.337733 1.017052 0.000000 14 H 4.876826 1.014340 1.663238 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1901925 1.1550723 1.0986937 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.1097284040 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.1050197045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.012298 -0.159435 -0.566339 2 N 2 1.830 1.100 3.004457 -0.044058 0.459771 3 O 3 1.750 1.100 1.565548 -0.191325 0.757638 4 S 4 2.018 1.100 -1.519607 0.223330 -0.706643 5 C 5 1.925 1.100 -2.092282 -1.327057 0.029274 6 H 6 1.443 1.100 -2.372839 -1.990090 -0.794751 7 H 7 1.443 1.100 -1.290410 -1.793550 0.606399 8 H 8 1.443 1.100 -2.961817 -1.155618 0.667848 9 H 9 1.443 1.100 1.986878 -1.105083 -1.102800 10 H 10 1.443 1.100 1.732850 0.721545 -1.141775 11 H 11 1.443 1.100 3.179546 0.953958 0.609311 12 N 12 1.830 1.100 -1.149812 1.107545 0.721997 13 H 13 1.443 1.100 -0.142174 1.198002 0.826298 14 H 14 1.443 1.100 -1.577261 2.026636 0.683998 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725921409 A.U. after 8 cycles Convg = 0.4833D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052572 -0.000118946 0.000035905 2 7 0.000091992 0.000211287 -0.000062915 3 8 0.000177655 0.000011587 0.000094102 4 16 -0.000014220 -0.000038915 0.000008516 5 6 -0.000306249 0.000049360 -0.000069462 6 1 -0.000024618 0.000011194 -0.000004168 7 1 -0.000041167 0.000002050 -0.000010164 8 1 -0.000018667 0.000013104 -0.000010092 9 1 0.000016534 -0.000043524 0.000001791 10 1 -0.000023120 -0.000008218 -0.000026827 11 1 -0.000007600 0.000060073 -0.000018043 12 7 0.000099212 -0.000115947 0.000056521 13 1 -0.000022361 -0.000017599 0.000000653 14 1 0.000020037 -0.000015504 0.000004183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306249 RMS 0.000078264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000321 Magnitude of corrector gradient = 0.0005172021 Magnitude of analytic gradient = 0.0005072106 Magnitude of difference = 0.0000851267 Angle between gradients (degrees)= 9.4677 Pt240 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012325 -0.159174 -0.566335 2 7 0 3.004451 -0.044243 0.459786 3 8 0 1.565548 -0.191364 0.757620 4 16 0 -1.519563 0.223341 -0.706646 5 6 0 -2.092461 -1.327046 0.029169 6 1 0 -2.372989 -1.990056 -0.794872 7 1 0 -1.290616 -1.793560 0.606298 8 1 0 -2.961977 -1.155579 0.667748 9 1 0 1.986811 -1.104690 -1.103031 10 1 0 1.732948 0.721958 -1.141576 11 1 0 3.179636 0.953738 0.609535 12 7 0 -1.149736 1.107453 0.722077 13 1 0 -0.142127 1.197923 0.826335 14 1 0 -1.577152 2.026551 0.684069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431938 0.000000 3 O 1.397678 1.476750 0.000000 4 S 3.555312 4.679622 3.440053 0.000000 5 C 4.309039 5.273473 3.898903 1.809236 0.000000 6 H 4.757661 5.854675 4.599739 2.373868 1.094223 7 H 3.867261 4.639954 3.278354 2.417463 1.092551 8 H 5.221060 6.072608 4.629932 2.423001 1.092356 9 H 1.087516 2.145351 2.115100 3.770338 4.239313 10 H 1.088737 2.183608 2.114031 3.319128 4.494753 11 H 1.995961 1.024247 1.984557 4.934398 5.773543 12 N 3.641838 4.318850 3.010142 1.720370 2.701043 13 H 2.902224 3.402688 2.202497 2.279730 3.288577 14 H 4.384661 5.032849 3.847222 2.277931 3.455582 6 7 8 9 10 6 H 0.000000 7 H 1.781410 0.000000 8 H 1.783961 1.790040 0.000000 9 H 4.459450 3.760037 5.256305 0.000000 10 H 4.932945 4.304049 5.370392 1.844607 0.000000 11 H 6.439715 5.246981 6.493998 2.931354 2.283204 12 N 3.659514 2.906738 2.899738 4.250002 3.454226 13 H 4.215242 3.211917 3.676367 3.681963 2.759551 14 H 4.353592 3.831631 3.470441 5.069539 3.998962 11 12 13 14 11 H 0.000000 12 N 4.333561 0.000000 13 H 3.337774 1.017020 0.000000 14 H 4.876834 1.014332 1.663178 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1903980 1.1550511 1.0986927 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.1104076307 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.1056990217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.012325 -0.159174 -0.566335 2 N 2 1.830 1.100 3.004451 -0.044243 0.459786 3 O 3 1.750 1.100 1.565548 -0.191364 0.757620 4 S 4 2.018 1.100 -1.519563 0.223341 -0.706646 5 C 5 1.925 1.100 -2.092461 -1.327046 0.029169 6 H 6 1.443 1.100 -2.372989 -1.990056 -0.794872 7 H 7 1.443 1.100 -1.290616 -1.793560 0.606298 8 H 8 1.443 1.100 -2.961977 -1.155579 0.667748 9 H 9 1.443 1.100 1.986811 -1.104690 -1.103031 10 H 10 1.443 1.100 1.732948 0.721958 -1.141576 11 H 11 1.443 1.100 3.179636 0.953738 0.609535 12 N 12 1.830 1.100 -1.149736 1.107453 0.722077 13 H 13 1.443 1.100 -0.142127 1.197923 0.826335 14 H 14 1.443 1.100 -1.577152 2.026551 0.684069 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725921379 A.U. after 7 cycles Convg = 0.6750D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028388 -0.000143868 0.000002801 2 7 0.000121809 0.000249394 -0.000045486 3 8 0.000163631 0.000006379 0.000100356 4 16 -0.000021013 -0.000043288 0.000014043 5 6 -0.000287714 0.000060251 -0.000067898 6 1 -0.000028320 0.000012174 -0.000008458 7 1 -0.000039556 -0.000004853 -0.000005503 8 1 -0.000024965 0.000016187 -0.000011575 9 1 0.000011445 -0.000042272 -0.000000254 10 1 -0.000017408 -0.000005349 -0.000022810 11 1 0.000001533 0.000047100 -0.000010941 12 7 0.000071283 -0.000123954 0.000044009 13 1 0.000005994 -0.000019725 0.000004477 14 1 0.000014895 -0.000008176 0.000007239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287714 RMS 0.000079128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000034 Magnitude of corrector gradient = 0.0005155885 Magnitude of analytic gradient = 0.0005128097 Magnitude of difference = 0.0000655588 Angle between gradients (degrees)= 7.3034 Pt240 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012294 -0.159582 -0.566372 2 7 0 3.004486 -0.043869 0.459828 3 8 0 1.565600 -0.191231 0.757721 4 16 0 -1.519630 0.223318 -0.706639 5 6 0 -2.092039 -1.327076 0.029338 6 1 0 -2.372456 -1.990225 -0.794609 7 1 0 -1.290047 -1.793307 0.606408 8 1 0 -2.961510 -1.155763 0.667996 9 1 0 1.986959 -1.105481 -1.102648 10 1 0 1.732690 0.721303 -1.142120 11 1 0 3.179451 0.954346 0.609101 12 7 0 -1.149835 1.107588 0.721965 13 1 0 -0.142266 1.198429 0.825988 14 1 0 -1.577598 2.026504 0.684067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432103 0.000000 3 O 1.397769 1.476769 0.000000 4 S 3.555387 4.679707 3.440181 0.000000 5 C 4.308534 5.273188 3.898590 1.809153 0.000000 6 H 4.757035 5.854350 4.599390 2.373778 1.094208 7 H 3.866513 4.639508 3.277844 2.417349 1.092507 8 H 5.220610 6.072294 4.629589 2.422912 1.092342 9 H 1.087639 2.145626 2.115270 3.770768 4.238953 10 H 1.088862 2.183847 2.114245 3.318919 4.494077 11 H 1.996203 1.024367 1.984678 4.934262 5.773181 12 N 3.642058 4.318906 3.010282 1.720347 2.700938 13 H 2.902583 3.402855 2.202867 2.279675 3.288531 14 H 4.385189 5.033112 3.847527 2.277917 3.455404 6 7 8 9 10 6 H 0.000000 7 H 1.781357 0.000000 8 H 1.783963 1.789984 0.000000 9 H 4.458941 3.759354 5.255954 0.000000 10 H 4.932076 4.303202 5.369862 1.844817 0.000000 11 H 6.439299 5.246524 6.493645 2.931725 2.283462 12 N 3.659405 2.906579 2.899627 4.250454 3.454415 13 H 4.215162 3.211868 3.676318 3.682558 2.759811 14 H 4.353435 3.831406 3.470201 5.070280 3.999564 11 12 13 14 11 H 0.000000 12 N 4.333467 0.000000 13 H 3.337727 1.016989 0.000000 14 H 4.876951 1.014310 1.663137 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1899316 1.1550929 1.0987026 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.1073955407 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.1026865658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.012294 -0.159582 -0.566372 2 N 2 1.830 1.100 3.004486 -0.043869 0.459828 3 O 3 1.750 1.100 1.565600 -0.191231 0.757721 4 S 4 2.018 1.100 -1.519630 0.223318 -0.706639 5 C 5 1.925 1.100 -2.092039 -1.327076 0.029338 6 H 6 1.443 1.100 -2.372456 -1.990225 -0.794609 7 H 7 1.443 1.100 -1.290047 -1.793307 0.606408 8 H 8 1.443 1.100 -2.961510 -1.155763 0.667996 9 H 9 1.443 1.100 1.986959 -1.105481 -1.102648 10 H 10 1.443 1.100 1.732690 0.721303 -1.142120 11 H 11 1.443 1.100 3.179451 0.954346 0.609101 12 N 12 1.830 1.100 -1.149835 1.107588 0.721965 13 H 13 1.443 1.100 -0.142266 1.198429 0.825988 14 H 14 1.443 1.100 -1.577598 2.026504 0.684067 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725921348 A.U. after 8 cycles Convg = 0.8111D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058313 -0.000130505 0.000057484 2 7 0.000062397 0.000312285 -0.000108379 3 8 0.000189113 0.000018275 0.000031021 4 16 -0.000015951 -0.000020476 -0.000005705 5 6 -0.000302894 0.000053240 -0.000070594 6 1 -0.000035004 0.000004243 -0.000013806 7 1 -0.000018194 -0.000019642 0.000010677 8 1 -0.000035066 0.000013731 -0.000008130 9 1 0.000021023 0.000032103 0.000046667 10 1 0.000000679 -0.000075650 0.000029866 11 1 -0.000023750 -0.000043165 -0.000033082 12 7 0.000062041 -0.000135196 0.000047111 13 1 0.000030468 -0.000018977 0.000011274 14 1 0.000006826 0.000009735 0.000005596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312285 RMS 0.000086973 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000610 Magnitude of corrector gradient = 0.0005134484 Magnitude of analytic gradient = 0.0005636472 Magnitude of difference = 0.0001614016 Angle between gradients (degrees)= 16.3934 Pt240 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012319 -0.159240 -0.566309 2 7 0 3.004426 -0.044187 0.459753 3 8 0 1.565539 -0.191355 0.757628 4 16 0 -1.519578 0.223343 -0.706646 5 6 0 -2.092375 -1.327073 0.029203 6 1 0 -2.372956 -1.990066 -0.794855 7 1 0 -1.290520 -1.793632 0.606328 8 1 0 -2.961913 -1.155617 0.667772 9 1 0 1.986849 -1.104734 -1.102964 10 1 0 1.732916 0.721822 -1.141537 11 1 0 3.179587 0.953737 0.609507 12 7 0 -1.149766 1.107496 0.722048 13 1 0 -0.142118 1.197826 0.826424 14 1 0 -1.577089 2.026654 0.683996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431892 0.000000 3 O 1.397660 1.476748 0.000000 4 S 3.555328 4.679601 3.440061 0.000000 5 C 4.308942 5.273380 3.898819 1.809243 0.000000 6 H 4.757604 5.854632 4.599707 2.373861 1.094238 7 H 3.867178 4.639892 3.278301 2.417552 1.092576 8 H 5.220988 6.072540 4.629870 2.422992 1.092367 9 H 1.087477 2.145298 2.115081 3.770396 4.239257 10 H 1.088680 2.183491 2.113938 3.319085 4.494603 11 H 1.995940 1.024188 1.984522 4.934358 5.773424 12 N 3.641877 4.318852 3.010176 1.720364 2.701050 13 H 2.902229 3.402613 2.202418 2.279762 3.288492 14 H 4.384660 5.032786 3.847219 2.277965 3.455685 6 7 8 9 10 6 H 0.000000 7 H 1.781452 0.000000 8 H 1.783943 1.790082 0.000000 9 H 4.459445 3.759975 5.256267 0.000000 10 H 4.932820 4.303918 5.370270 1.844526 0.000000 11 H 6.439639 5.246895 6.493905 2.931294 2.283155 12 N 3.659518 2.906844 2.899742 4.250057 3.454208 13 H 4.215191 3.211867 3.676290 3.681958 2.759565 14 H 4.353670 3.831806 3.470569 5.069563 3.998911 11 12 13 14 11 H 0.000000 12 N 4.333545 0.000000 13 H 3.337717 1.017059 0.000000 14 H 4.876747 1.014349 1.663245 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1903067 1.1550702 1.0987013 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.1116693862 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.1069607574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.012319 -0.159240 -0.566309 2 N 2 1.830 1.100 3.004426 -0.044187 0.459753 3 O 3 1.750 1.100 1.565539 -0.191355 0.757628 4 S 4 2.018 1.100 -1.519578 0.223343 -0.706646 5 C 5 1.925 1.100 -2.092375 -1.327073 0.029203 6 H 6 1.443 1.100 -2.372956 -1.990066 -0.794855 7 H 7 1.443 1.100 -1.290520 -1.793632 0.606328 8 H 8 1.443 1.100 -2.961913 -1.155617 0.667772 9 H 9 1.443 1.100 1.986849 -1.104734 -1.102964 10 H 10 1.443 1.100 1.732916 0.721822 -1.141537 11 H 11 1.443 1.100 3.179587 0.953737 0.609507 12 N 12 1.830 1.100 -1.149766 1.107496 0.722048 13 H 13 1.443 1.100 -0.142118 1.197826 0.826424 14 H 14 1.443 1.100 -1.577089 2.026654 0.683996 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725921330 A.U. after 8 cycles Convg = 0.9855D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025946 -0.000135413 0.000002389 2 7 0.000135738 0.000199009 -0.000024702 3 8 0.000158710 -0.000000554 0.000115712 4 16 -0.000016650 -0.000047472 0.000017270 5 6 -0.000296896 0.000053278 -0.000069172 6 1 -0.000022160 0.000015537 -0.000001544 7 1 -0.000049288 0.000006131 -0.000015640 8 1 -0.000016604 0.000014503 -0.000011221 9 1 0.000010452 -0.000068295 -0.000010946 10 1 -0.000029127 0.000023896 -0.000048172 11 1 0.000007018 0.000092773 -0.000010269 12 7 0.000097150 -0.000113171 0.000052498 13 1 -0.000027086 -0.000017981 -0.000001665 14 1 0.000022797 -0.000022240 0.000005461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296896 RMS 0.000079191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000825 Magnitude of corrector gradient = 0.0005194117 Magnitude of analytic gradient = 0.0005132175 Magnitude of difference = 0.0001570029 Angle between gradients (degrees)= 17.4771 Pt240 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012294 -0.159378 -0.566365 2 7 0 3.004449 -0.044069 0.459817 3 8 0 1.565553 -0.191332 0.757658 4 16 0 -1.519595 0.223334 -0.706645 5 6 0 -2.092240 -1.327057 0.029255 6 1 0 -2.372707 -1.990148 -0.794726 7 1 0 -1.290310 -1.793405 0.606344 8 1 0 -2.961721 -1.155671 0.667887 9 1 0 1.986895 -1.105095 -1.102863 10 1 0 1.732775 0.721634 -1.141870 11 1 0 3.179497 0.954058 0.609322 12 7 0 -1.149791 1.107527 0.722020 13 1 0 -0.142219 1.198250 0.826113 14 1 0 -1.577430 2.026504 0.684080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432032 0.000000 3 O 1.397725 1.476759 0.000000 4 S 3.555332 4.679649 3.440098 0.000000 5 C 4.308762 5.273299 3.898704 1.809194 0.000000 6 H 4.757320 5.854478 4.599514 2.373828 1.094210 7 H 3.866843 4.639676 3.278030 2.417384 1.092522 8 H 5.220805 6.072408 4.629710 2.422957 1.092347 9 H 1.087592 2.145497 2.115190 3.770569 4.239139 10 H 1.088816 2.183771 2.114161 3.318981 4.494375 11 H 1.996082 1.024330 1.984626 4.934288 5.773316 12 N 3.641945 4.318869 3.010215 1.720359 2.700988 13 H 2.902425 3.402799 2.202750 2.279687 3.288578 14 H 4.384952 5.033009 3.847408 2.277912 3.455459 6 7 8 9 10 6 H 0.000000 7 H 1.781373 0.000000 8 H 1.783965 1.790003 0.000000 9 H 4.459193 3.759685 5.256132 0.000000 10 H 4.932469 4.303570 5.370083 1.844733 0.000000 11 H 6.439462 5.246688 6.493763 2.931551 2.283353 12 N 3.659458 2.906636 2.899670 4.250258 3.454299 13 H 4.215220 3.211917 3.676353 3.682319 2.759659 14 H 4.353484 3.831472 3.470268 5.069959 3.999279 11 12 13 14 11 H 0.000000 12 N 4.333473 0.000000 13 H 3.337727 1.016990 0.000000 14 H 4.876893 1.014314 1.663132 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1901284 1.1550831 1.0987077 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.1091356104 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.1044267636 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.012294 -0.159378 -0.566365 2 N 2 1.830 1.100 3.004449 -0.044069 0.459817 3 O 3 1.750 1.100 1.565553 -0.191332 0.757658 4 S 4 2.018 1.100 -1.519595 0.223334 -0.706645 5 C 5 1.925 1.100 -2.092240 -1.327057 0.029255 6 H 6 1.443 1.100 -2.372707 -1.990148 -0.794726 7 H 7 1.443 1.100 -1.290310 -1.793405 0.606344 8 H 8 1.443 1.100 -2.961721 -1.155671 0.667887 9 H 9 1.443 1.100 1.986895 -1.105095 -1.102863 10 H 10 1.443 1.100 1.732775 0.721634 -1.141870 11 H 11 1.443 1.100 3.179497 0.954058 0.609322 12 N 12 1.830 1.100 -1.149791 1.107527 0.722020 13 H 13 1.443 1.100 -0.142219 1.198250 0.826113 14 H 14 1.443 1.100 -1.577430 2.026504 0.684080 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725921337 A.U. after 8 cycles Convg = 0.6065D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043232 -0.000143584 0.000026105 2 7 0.000089644 0.000303526 -0.000082371 3 8 0.000176358 0.000013583 0.000063542 4 16 -0.000020147 -0.000031604 0.000003037 5 6 -0.000294190 0.000059769 -0.000068452 6 1 -0.000033062 0.000007064 -0.000013496 7 1 -0.000026029 -0.000015332 0.000005466 8 1 -0.000031399 0.000015071 -0.000010176 9 1 0.000015664 0.000003490 0.000026880 10 1 -0.000003798 -0.000048245 0.000011347 11 1 -0.000012303 -0.000016205 -0.000021952 12 7 0.000057487 -0.000134642 0.000042846 13 1 0.000031086 -0.000019841 0.000010405 14 1 0.000007456 0.000006950 0.000006821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303526 RMS 0.000083734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000365 Magnitude of corrector gradient = 0.0005214964 Magnitude of analytic gradient = 0.0005426590 Magnitude of difference = 0.0000849145 Angle between gradients (degrees)= 8.8659 Pt240 Step number 7 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012296 -0.159491 -0.566344 2 7 0 3.004453 -0.043968 0.459792 3 8 0 1.565571 -0.191256 0.757698 4 16 0 -1.519616 0.223327 -0.706643 5 6 0 -2.092100 -1.327086 0.029313 6 1 0 -2.372574 -1.990189 -0.794671 7 1 0 -1.290140 -1.793419 0.606399 8 1 0 -2.961599 -1.155743 0.667943 9 1 0 1.986913 -1.105254 -1.102728 10 1 0 1.732767 0.721431 -1.141923 11 1 0 3.179495 0.954128 0.609225 12 7 0 -1.149825 1.107581 0.721980 13 1 0 -0.142216 1.198203 0.826161 14 1 0 -1.577405 2.026600 0.684001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432018 0.000000 3 O 1.397734 1.476761 0.000000 4 S 3.555368 4.679660 3.440139 0.000000 5 C 4.308614 5.273192 3.898617 1.809185 0.000000 6 H 4.757171 5.854389 4.599456 2.373802 1.094221 7 H 3.866669 4.639569 3.277942 2.417437 1.092536 8 H 5.220691 6.072326 4.629639 2.422939 1.092353 9 H 1.087575 2.145503 2.115208 3.770644 4.238995 10 H 1.088784 2.183692 2.114121 3.318972 4.494199 11 H 1.996112 1.024287 1.984615 4.934291 5.773210 12 N 3.642013 4.318892 3.010254 1.720352 2.700976 13 H 2.902469 3.402755 2.202684 2.279716 3.288480 14 H 4.385010 5.032985 3.847416 2.277943 3.455537 6 7 8 9 10 6 H 0.000000 7 H 1.781398 0.000000 8 H 1.783953 1.790026 0.000000 9 H 4.459051 3.759490 5.256005 0.000000 10 H 4.932271 4.303378 5.369960 1.844695 0.000000 11 H 6.439363 5.246585 6.493692 2.931567 2.283350 12 N 3.659442 2.906689 2.899668 4.250331 3.454357 13 H 4.215144 3.211825 3.676277 3.682352 2.759752 14 H 4.353545 3.831590 3.470382 5.070036 3.999338 11 12 13 14 11 H 0.000000 12 N 4.333506 0.000000 13 H 3.337724 1.017026 0.000000 14 H 4.876873 1.014329 1.663195 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1899991 1.1550974 1.0987098 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.1093452059 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.1046363219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.012296 -0.159491 -0.566344 2 N 2 1.830 1.100 3.004453 -0.043968 0.459792 3 O 3 1.750 1.100 1.565571 -0.191256 0.757698 4 S 4 2.018 1.100 -1.519616 0.223327 -0.706643 5 C 5 1.925 1.100 -2.092100 -1.327086 0.029313 6 H 6 1.443 1.100 -2.372574 -1.990189 -0.794671 7 H 7 1.443 1.100 -1.290140 -1.793419 0.606399 8 H 8 1.443 1.100 -2.961599 -1.155743 0.667943 9 H 9 1.443 1.100 1.986913 -1.105254 -1.102728 10 H 10 1.443 1.100 1.732767 0.721431 -1.141923 11 H 11 1.443 1.100 3.179495 0.954128 0.609225 12 N 12 1.830 1.100 -1.149825 1.107581 0.721980 13 H 13 1.443 1.100 -0.142216 1.198203 0.826161 14 H 14 1.443 1.100 -1.577405 2.026600 0.684001 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725921330 A.U. after 7 cycles Convg = 0.6299D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045812 -0.000130266 0.000041813 2 7 0.000091445 0.000256975 -0.000073917 3 8 0.000178385 0.000009999 0.000059940 4 16 -0.000015034 -0.000030315 0.000002981 5 6 -0.000302923 0.000051605 -0.000070632 6 1 -0.000029377 0.000008674 -0.000008028 7 1 -0.000030750 -0.000008491 -0.000000524 8 1 -0.000027190 0.000013802 -0.000009060 9 1 0.000017405 -0.000008264 0.000025247 10 1 -0.000013161 -0.000033369 -0.000003492 11 1 -0.000011934 0.000017584 -0.000025679 12 7 0.000082246 -0.000123837 0.000051376 13 1 0.000000095 -0.000018032 0.000004790 14 1 0.000014981 -0.000006065 0.000005186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302923 RMS 0.000079968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000020 Magnitude of corrector gradient = 0.0005142692 Magnitude of analytic gradient = 0.0005182545 Magnitude of difference = 0.0000378311 Angle between gradients (degrees)= 4.1762 Pt240 Step number 8 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012317 -0.159195 -0.566321 2 7 0 3.004436 -0.044217 0.459771 3 8 0 1.565540 -0.191376 0.757621 4 16 0 -1.519577 0.223344 -0.706647 5 6 0 -2.092369 -1.327072 0.029199 6 1 0 -2.372909 -1.990093 -0.794839 7 1 0 -1.290492 -1.793572 0.606318 8 1 0 -2.961891 -1.155637 0.667788 9 1 0 1.986831 -1.104686 -1.103018 10 1 0 1.732915 0.721910 -1.141540 11 1 0 3.179600 0.953739 0.609538 12 7 0 -1.149761 1.107488 0.722055 13 1 0 -0.142142 1.197959 0.826330 14 1 0 -1.577193 2.026585 0.684050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431916 0.000000 3 O 1.397665 1.476750 0.000000 4 S 3.555320 4.679617 3.440062 0.000000 5 C 4.308947 5.273379 3.898809 1.809241 0.000000 6 H 4.757584 5.854597 4.599663 2.373869 1.094229 7 H 3.867146 4.639841 3.278239 2.417501 1.092564 8 H 5.220983 6.072526 4.629849 2.423000 1.092361 9 H 1.087496 2.145326 2.115089 3.770368 4.239251 10 H 1.088709 2.183555 2.113982 3.319097 4.494637 11 H 1.995950 1.024222 1.984541 4.934378 5.773435 12 N 3.641859 4.318862 3.010179 1.720367 2.701044 13 H 2.902247 3.402693 2.202533 2.279741 3.288554 14 H 4.384704 5.032876 3.847276 2.277945 3.455611 6 7 8 9 10 6 H 0.000000 7 H 1.781429 0.000000 8 H 1.783955 1.790060 0.000000 9 H 4.459400 3.759952 5.256253 0.000000 10 H 4.932844 4.303911 5.370294 1.844563 0.000000 11 H 6.439625 5.246852 6.493902 2.931324 2.283181 12 N 3.659517 2.906777 2.899740 4.250037 3.454197 13 H 4.215232 3.211911 3.676347 3.681995 2.759524 14 H 4.353616 3.831689 3.470474 5.069589 3.998970 11 12 13 14 11 H 0.000000 12 N 4.333551 0.000000 13 H 3.337756 1.017032 0.000000 14 H 4.876846 1.014338 1.663200 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1902978 1.1550675 1.0987019 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.1111614528 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.1064527845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.012317 -0.159195 -0.566321 2 N 2 1.830 1.100 3.004436 -0.044217 0.459771 3 O 3 1.750 1.100 1.565540 -0.191376 0.757621 4 S 4 2.018 1.100 -1.519577 0.223344 -0.706647 5 C 5 1.925 1.100 -2.092369 -1.327072 0.029199 6 H 6 1.443 1.100 -2.372909 -1.990093 -0.794839 7 H 7 1.443 1.100 -1.290492 -1.793572 0.606318 8 H 8 1.443 1.100 -2.961891 -1.155637 0.667788 9 H 9 1.443 1.100 1.986831 -1.104686 -1.103018 10 H 10 1.443 1.100 1.732915 0.721910 -1.141540 11 H 11 1.443 1.100 3.179600 0.953739 0.609538 12 N 12 1.830 1.100 -1.149761 1.107488 0.722055 13 H 13 1.443 1.100 -0.142142 1.197959 0.826330 14 H 14 1.443 1.100 -1.577193 2.026585 0.684050 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725921293 A.U. after 8 cycles Convg = 0.4656D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027572 -0.000139403 0.000000660 2 7 0.000128301 0.000228579 -0.000035625 3 8 0.000160653 0.000003022 0.000109989 4 16 -0.000019732 -0.000045634 0.000015809 5 6 -0.000289979 0.000056696 -0.000067510 6 1 -0.000025798 0.000013896 -0.000005614 7 1 -0.000044995 0.000000448 -0.000010546 8 1 -0.000021081 0.000015482 -0.000011803 9 1 0.000010958 -0.000055971 -0.000005517 10 1 -0.000022571 0.000009287 -0.000035070 11 1 0.000004017 0.000066150 -0.000010738 12 7 0.000079629 -0.000120613 0.000047007 13 1 -0.000004470 -0.000019338 0.000002616 14 1 0.000017496 -0.000012602 0.000006344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289979 RMS 0.000078701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000196 Magnitude of corrector gradient = 0.0005160225 Magnitude of analytic gradient = 0.0005100390 Magnitude of difference = 0.0001048844 Angle between gradients (degrees)= 11.7151 Pt240 Step number 9 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012289 -0.159481 -0.566369 2 7 0 3.004456 -0.043975 0.459826 3 8 0 1.565565 -0.191278 0.757689 4 16 0 -1.519615 0.223327 -0.706643 5 6 0 -2.092088 -1.327076 0.029313 6 1 0 -2.372520 -1.990210 -0.794643 7 1 0 -1.290107 -1.793337 0.606387 8 1 0 -2.961563 -1.155746 0.667967 9 1 0 1.986921 -1.105292 -1.102757 10 1 0 1.732735 0.721467 -1.141999 11 1 0 3.179469 0.954192 0.609221 12 7 0 -1.149825 1.107577 0.721983 13 1 0 -0.142250 1.198355 0.826050 14 1 0 -1.577524 2.026526 0.684046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432066 0.000000 3 O 1.397749 1.476763 0.000000 4 S 3.555358 4.679671 3.440131 0.000000 5 C 4.308600 5.273183 3.898589 1.809173 0.000000 6 H 4.757124 5.854349 4.599392 2.373802 1.094209 7 H 3.866609 4.639506 3.277857 2.417366 1.092515 8 H 5.220664 6.072293 4.629594 2.422934 1.092345 9 H 1.087618 2.145562 2.115235 3.770668 4.238997 10 H 1.088839 2.183808 2.114205 3.318955 4.494193 11 H 1.996144 1.024347 1.984649 4.934273 5.773196 12 N 3.642012 4.318895 3.010256 1.720353 2.700960 13 H 2.902515 3.402832 2.202814 2.279685 3.288535 14 H 4.385080 5.033070 3.847478 2.277915 3.455444 6 7 8 9 10 6 H 0.000000 7 H 1.781366 0.000000 8 H 1.783964 1.789994 0.000000 9 H 4.459007 3.759454 5.255997 0.000000 10 H 4.932238 4.303332 5.369948 1.844777 0.000000 11 H 6.439326 5.246526 6.493656 2.931640 2.283412 12 N 3.659429 2.906603 2.899645 4.250370 3.454368 13 H 4.215175 3.211861 3.676317 3.682453 2.759748 14 H 4.353471 3.831448 3.470256 5.070130 3.999429 11 12 13 14 11 H 0.000000 12 N 4.333478 0.000000 13 H 3.337731 1.016995 0.000000 14 H 4.876933 1.014314 1.663142 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1899725 1.1550995 1.0987138 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.1085914010 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.1038824479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.012289 -0.159481 -0.566369 2 N 2 1.830 1.100 3.004456 -0.043975 0.459826 3 O 3 1.750 1.100 1.565565 -0.191278 0.757689 4 S 4 2.018 1.100 -1.519615 0.223327 -0.706643 5 C 5 1.925 1.100 -2.092088 -1.327076 0.029313 6 H 6 1.443 1.100 -2.372520 -1.990210 -0.794643 7 H 7 1.443 1.100 -1.290107 -1.793337 0.606387 8 H 8 1.443 1.100 -2.961563 -1.155746 0.667967 9 H 9 1.443 1.100 1.986921 -1.105292 -1.102757 10 H 10 1.443 1.100 1.732735 0.721467 -1.141999 11 H 11 1.443 1.100 3.179469 0.954192 0.609221 12 N 12 1.830 1.100 -1.149825 1.107577 0.721983 13 H 13 1.443 1.100 -0.142250 1.198355 0.826050 14 H 14 1.443 1.100 -1.577524 2.026526 0.684046 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725921282 A.U. after 8 cycles Convg = 0.6989D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049974 -0.000138554 0.000041945 2 7 0.000077099 0.000307036 -0.000094491 3 8 0.000182275 0.000015432 0.000045687 4 16 -0.000017802 -0.000026016 -0.000001645 5 6 -0.000298957 0.000056342 -0.000069524 6 1 -0.000033963 0.000005631 -0.000013523 7 1 -0.000022250 -0.000017464 0.000007975 8 1 -0.000033042 0.000014332 -0.000009184 9 1 0.000018190 0.000019427 0.000037837 10 1 -0.000001655 -0.000061725 0.000020571 11 1 -0.000017724 -0.000028620 -0.000027924 12 7 0.000063231 -0.000133170 0.000045868 13 1 0.000026396 -0.000019251 0.000010087 14 1 0.000008227 0.000006599 0.000006321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307036 RMS 0.000085019 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000488 Magnitude of corrector gradient = 0.0005178652 Magnitude of analytic gradient = 0.0005509862 Magnitude of difference = 0.0001191715 Angle between gradients (degrees)= 12.3025 Pt240 Step number 10 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012304 -0.159347 -0.566328 2 7 0 3.004424 -0.044115 0.459777 3 8 0 1.565535 -0.191304 0.757653 4 16 0 -1.519594 0.223338 -0.706645 5 6 0 -2.092219 -1.327085 0.029260 6 1 0 -2.372750 -1.990134 -0.794759 7 1 0 -1.290303 -1.793527 0.606362 8 1 0 -2.961736 -1.155691 0.667865 9 1 0 1.986857 -1.104956 -1.102870 10 1 0 1.732870 0.721661 -1.141708 11 1 0 3.179553 0.953883 0.609394 12 7 0 -1.149797 1.107546 0.722013 13 1 0 -0.142169 1.198027 0.826292 14 1 0 -1.577251 2.026633 0.683994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431947 0.000000 3 O 1.397694 1.476752 0.000000 4 S 3.555340 4.679617 3.440076 0.000000 5 C 4.308763 5.273246 3.898681 1.809218 0.000000 6 H 4.757379 5.854473 4.599550 2.373836 1.094230 7 H 3.866905 4.639677 3.278081 2.417500 1.092558 8 H 5.220824 6.072394 4.629718 2.422968 1.092361 9 H 1.087520 2.145388 2.115140 3.770485 4.239094 10 H 1.088725 2.183579 2.114020 3.319056 4.494422 11 H 1.996014 1.024233 1.984562 4.934332 5.773295 12 N 3.641939 4.318871 3.010201 1.720360 2.701017 13 H 2.902345 3.402690 2.202545 2.279740 3.288486 14 H 4.384829 5.032894 3.847308 2.277954 3.455617 6 7 8 9 10 6 H 0.000000 7 H 1.781428 0.000000 8 H 1.783948 1.790057 0.000000 9 H 4.459220 3.759704 5.256105 0.000000 10 H 4.932578 4.303661 5.370133 1.844600 0.000000 11 H 6.439483 5.246701 6.493777 2.931414 2.283238 12 N 3.659485 2.906774 2.899706 4.250171 3.454292 13 H 4.215171 3.211848 3.676281 3.682139 2.759660 14 H 4.353613 3.831708 3.470482 5.069773 3.999131 11 12 13 14 11 H 0.000000 12 N 4.333539 0.000000 13 H 3.337737 1.017042 0.000000 14 H 4.876837 1.014339 1.663219 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1901330 1.1550937 1.0987143 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.1110713931 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 298.1063626276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.012304 -0.159347 -0.566328 2 N 2 1.830 1.100 3.004424 -0.044115 0.459777 3 O 3 1.750 1.100 1.565535 -0.191304 0.757653 4 S 4 2.018 1.100 -1.519594 0.223338 -0.706645 5 C 5 1.925 1.100 -2.092219 -1.327085 0.029260 6 H 6 1.443 1.100 -2.372750 -1.990134 -0.794759 7 H 7 1.443 1.100 -1.290303 -1.793527 0.606362 8 H 8 1.443 1.100 -2.961736 -1.155691 0.667865 9 H 9 1.443 1.100 1.986857 -1.104956 -1.102870 10 H 10 1.443 1.100 1.732870 0.721661 -1.141708 11 H 11 1.443 1.100 3.179553 0.953883 0.609394 12 N 12 1.830 1.100 -1.149797 1.107546 0.722013 13 H 13 1.443 1.100 -0.142169 1.198027 0.826292 14 H 14 1.443 1.100 -1.577251 2.026633 0.683994 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725921276 A.U. after 8 cycles Convg = 0.5117D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034052 -0.000133860 0.000019938 2 7 0.000117265 0.000226484 -0.000045959 3 8 0.000167046 0.000003820 0.000090140 4 16 -0.000016082 -0.000039984 0.000011125 5 6 -0.000299393 0.000052533 -0.000069799 6 1 -0.000025294 0.000012605 -0.000004408 7 1 -0.000041213 -0.000000345 -0.000009008 8 1 -0.000021275 0.000014184 -0.000010271 9 1 0.000013395 -0.000041691 0.000005421 10 1 -0.000022064 -0.000001019 -0.000028481 11 1 -0.000001212 0.000058215 -0.000017096 12 7 0.000088949 -0.000118695 0.000051516 13 1 -0.000012976 -0.000018030 0.000001537 14 1 0.000018801 -0.000014216 0.000005345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299393 RMS 0.000078368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000240 Magnitude of corrector gradient = 0.0005176817 Magnitude of analytic gradient = 0.0005078853 Magnitude of difference = 0.0000757534 Angle between gradients (degrees)= 8.4011 Pt240 Step number 11 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 118 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13272 NET REACTION COORDINATE UP TO THIS POINT = 15.78708 # OF POINTS ALONG THE PATH = 240 # OF STEPS = 11 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013768 -0.164722 -0.565486 2 7 0 3.007567 -0.035754 0.457825 3 8 0 1.570285 -0.191046 0.759801 4 16 0 -1.519918 0.222902 -0.706535 5 6 0 -2.102640 -1.325057 0.026737 6 1 0 -2.384842 -1.985885 -0.798481 7 1 0 -1.304615 -1.796336 0.605262 8 1 0 -2.972626 -1.149577 0.663569 9 1 0 1.993681 -1.114321 -1.095548 10 1 0 1.726447 0.710531 -1.146297 11 1 0 3.176141 0.964680 0.600316 12 7 0 -1.147526 1.103696 0.723524 13 1 0 -0.139657 1.190475 0.828260 14 1 0 -1.571749 2.024299 0.686809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432283 0.000000 3 O 1.397768 1.476850 0.000000 4 S 3.557679 4.681961 3.445410 0.000000 5 C 4.317629 5.287945 3.913278 1.809262 0.000000 6 H 4.766413 5.870213 4.614404 2.373876 1.094219 7 H 3.878722 4.660076 3.296345 2.417537 1.092537 8 H 5.229210 6.086514 4.643930 2.423065 1.092348 9 H 1.087708 2.145750 2.115188 3.779533 4.252502 10 H 1.089019 2.184357 2.114341 3.312108 4.492387 11 H 1.996435 1.024494 1.984921 4.930625 5.782510 12 N 3.642006 4.316682 3.010676 1.720333 2.701222 13 H 2.901091 3.397923 2.199362 2.279674 3.289931 14 H 4.383604 5.026568 3.845186 2.277965 3.454812 6 7 8 9 10 6 H 0.000000 7 H 1.781379 0.000000 8 H 1.783953 1.789960 0.000000 9 H 4.474297 3.773149 5.268770 0.000000 10 H 4.928929 4.305773 5.368138 1.845014 0.000000 11 H 6.448798 5.263118 6.502417 2.931964 2.284045 12 N 3.659640 2.906690 2.900315 4.253916 3.451164 13 H 4.216207 3.213704 3.678136 3.682968 2.758907 14 H 4.353020 3.830830 3.469364 5.073462 3.995542 11 12 13 14 11 H 0.000000 12 N 4.327655 0.000000 13 H 3.331285 1.017005 0.000000 14 H 4.865463 1.014309 1.663177 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2006748 1.1520780 1.0961692 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9906678155 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9859666450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.013768 -0.164722 -0.565486 2 N 2 1.830 1.100 3.007567 -0.035754 0.457825 3 O 3 1.750 1.100 1.570285 -0.191046 0.759801 4 S 4 2.018 1.100 -1.519918 0.222902 -0.706535 5 C 5 1.925 1.100 -2.102640 -1.325057 0.026737 6 H 6 1.443 1.100 -2.384842 -1.985885 -0.798481 7 H 7 1.443 1.100 -1.304615 -1.796336 0.605262 8 H 8 1.443 1.100 -2.972626 -1.149577 0.663569 9 H 9 1.443 1.100 1.993681 -1.114321 -1.095548 10 H 10 1.443 1.100 1.726447 0.710531 -1.146297 11 H 11 1.443 1.100 3.176141 0.964680 0.600316 12 N 12 1.830 1.100 -1.147526 1.103696 0.723524 13 H 13 1.443 1.100 -0.139657 1.190475 0.828260 14 H 14 1.443 1.100 -1.571749 2.024299 0.686809 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725943018 A.U. after 10 cycles Convg = 0.9425D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100050 -0.000101343 0.000047096 2 7 -0.000035223 0.000407164 -0.000197927 3 8 0.000222704 0.000021816 0.000059133 4 16 -0.000017628 -0.000043900 0.000016963 5 6 -0.000285103 0.000062844 -0.000064097 6 1 -0.000030814 0.000012120 -0.000009247 7 1 -0.000034841 -0.000012651 -0.000000418 8 1 -0.000030707 0.000017889 -0.000012113 9 1 0.000028977 0.000077040 0.000054665 10 1 0.000042587 -0.000153190 0.000095279 11 1 -0.000053147 -0.000139514 -0.000037948 12 7 0.000041833 -0.000133568 0.000031055 13 1 0.000045390 -0.000023763 0.000012578 14 1 0.000005923 0.000009054 0.000004981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407164 RMS 0.000105721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt241 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013858 -0.164116 -0.565413 2 7 0 3.007435 -0.036158 0.457616 3 8 0 1.570257 -0.191204 0.759748 4 16 0 -1.519817 0.222816 -0.706531 5 6 0 -2.103182 -1.324981 0.026706 6 1 0 -2.385608 -1.985628 -0.798613 7 1 0 -1.305464 -1.796725 0.605390 8 1 0 -2.973312 -1.149146 0.663310 9 1 0 1.993545 -1.113009 -1.096158 10 1 0 1.726995 0.711427 -1.145226 11 1 0 3.176323 0.963706 0.601011 12 7 0 -1.147440 1.103613 0.723503 13 1 0 -0.139441 1.189534 0.828834 14 1 0 -1.570962 2.024577 0.686471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431837 0.000000 3 O 1.397701 1.476754 0.000000 4 S 3.557595 4.681700 3.445279 0.000000 5 C 4.318359 5.288209 3.913689 1.809317 0.000000 6 H 4.767346 5.870559 4.614902 2.373879 1.094244 7 H 3.879960 4.660744 3.297165 2.417774 1.092599 8 H 5.229905 6.086903 4.644456 2.423096 1.092387 9 H 1.087429 2.145180 2.115014 3.778882 4.253107 10 H 1.088599 2.183463 2.113820 3.312549 4.493399 11 H 1.995959 1.024116 1.984555 4.930751 5.782827 12 N 3.641736 4.316568 3.010604 1.720310 2.701303 13 H 2.900515 3.397493 2.198699 2.279764 3.289753 14 H 4.382753 5.026005 3.844777 2.278028 3.455153 6 7 8 9 10 6 H 0.000000 7 H 1.781467 0.000000 8 H 1.783905 1.790092 0.000000 9 H 4.475151 3.774412 5.269411 0.000000 10 H 4.930289 4.307121 5.368930 1.844457 0.000000 11 H 6.449232 5.263688 6.502771 2.931227 2.283317 12 N 3.659687 2.907040 2.900406 4.253276 3.450845 13 H 4.216101 3.213609 3.677995 3.681974 2.758457 14 H 4.353259 3.831372 3.469818 5.072270 3.994496 11 12 13 14 11 H 0.000000 12 N 4.327759 0.000000 13 H 3.331245 1.017122 0.000000 14 H 4.865128 1.014356 1.663375 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2015507 1.1520341 1.0961763 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.0020833542 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9973828759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.013858 -0.164116 -0.565413 2 N 2 1.830 1.100 3.007435 -0.036158 0.457616 3 O 3 1.750 1.100 1.570257 -0.191204 0.759748 4 S 4 2.018 1.100 -1.519817 0.222816 -0.706531 5 C 5 1.925 1.100 -2.103182 -1.324981 0.026706 6 H 6 1.443 1.100 -2.385608 -1.985628 -0.798613 7 H 7 1.443 1.100 -1.305464 -1.796725 0.605390 8 H 8 1.443 1.100 -2.973312 -1.149146 0.663310 9 H 9 1.443 1.100 1.993545 -1.113009 -1.096158 10 H 10 1.443 1.100 1.726995 0.711427 -1.145226 11 H 11 1.443 1.100 3.176323 0.963706 0.601011 12 N 12 1.830 1.100 -1.147440 1.103613 0.723503 13 H 13 1.443 1.100 -0.139441 1.189534 0.828834 14 H 14 1.443 1.100 -1.570962 2.024577 0.686471 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725943109 A.U. after 9 cycles Convg = 0.3079D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031381 -0.000134880 0.000018446 2 7 0.000140960 0.000147726 -0.000013527 3 8 0.000164715 -0.000018866 0.000136642 4 16 -0.000011417 -0.000067324 0.000024131 5 6 -0.000305264 0.000061355 -0.000062531 6 1 -0.000017034 0.000017060 0.000001178 7 1 -0.000061579 0.000015347 -0.000023777 8 1 -0.000002333 0.000014096 -0.000014366 9 1 0.000010697 -0.000096966 -0.000032314 10 1 -0.000051793 0.000064283 -0.000082588 11 1 0.000009355 0.000148248 -0.000005618 12 7 0.000116641 -0.000102953 0.000056530 13 1 -0.000053380 -0.000016474 -0.000005518 14 1 0.000029050 -0.000030652 0.000003312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305264 RMS 0.000084217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002609 Magnitude of corrector gradient = 0.0005264718 Magnitude of analytic gradient = 0.0005457858 Magnitude of difference = 0.0002662691 Angle between gradients (degrees)= 28.6843 Pt241 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013751 -0.164242 -0.565487 2 7 0 3.007440 -0.035921 0.457680 3 8 0 1.570272 -0.191337 0.759785 4 16 0 -1.519799 0.222780 -0.706530 5 6 0 -2.103000 -1.324925 0.026825 6 1 0 -2.385300 -1.985730 -0.798359 7 1 0 -1.305193 -1.796392 0.605454 8 1 0 -2.973006 -1.149131 0.663540 9 1 0 1.993673 -1.113396 -1.096123 10 1 0 1.726463 0.711253 -1.145644 11 1 0 3.175995 0.964291 0.600776 12 7 0 -1.147481 1.103700 0.723448 13 1 0 -0.139595 1.190081 0.828463 14 1 0 -1.571317 2.024465 0.686403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432045 0.000000 3 O 1.397767 1.476778 0.000000 4 S 3.557478 4.681687 3.445303 0.000000 5 C 4.318062 5.288078 3.913462 1.809233 0.000000 6 H 4.766938 5.870352 4.614565 2.373824 1.094205 7 H 3.879485 4.660461 3.296713 2.417522 1.092515 8 H 5.229556 6.086653 4.644137 2.423023 1.092346 9 H 1.087599 2.145455 2.115149 3.779105 4.253057 10 H 1.088856 2.183991 2.114173 3.312044 4.492827 11 H 1.996138 1.024359 1.984718 4.930453 5.782536 12 N 3.641760 4.316565 3.010752 1.720313 2.701207 13 H 2.900721 3.397703 2.199245 2.279658 3.289809 14 H 4.382964 5.026183 3.845094 2.277935 3.454873 6 7 8 9 10 6 H 0.000000 7 H 1.781340 0.000000 8 H 1.783941 1.789950 0.000000 9 H 4.474934 3.774171 5.269306 0.000000 10 H 4.929596 4.306456 5.368349 1.844775 0.000000 11 H 6.448891 5.263310 6.502361 2.931575 2.283672 12 N 3.659600 2.906773 2.900237 4.253611 3.450663 13 H 4.216102 3.213623 3.677952 3.682509 2.758360 14 H 4.353016 3.830969 3.469432 5.072743 3.994531 11 12 13 14 11 H 0.000000 12 N 4.327462 0.000000 13 H 3.331059 1.017018 0.000000 14 H 4.865005 1.014306 1.663191 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2012724 1.1520819 1.0962176 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9999457459 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9952446977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.013751 -0.164242 -0.565487 2 N 2 1.830 1.100 3.007440 -0.035921 0.457680 3 O 3 1.750 1.100 1.570272 -0.191337 0.759785 4 S 4 2.018 1.100 -1.519799 0.222780 -0.706530 5 C 5 1.925 1.100 -2.103000 -1.324925 0.026825 6 H 6 1.443 1.100 -2.385300 -1.985730 -0.798359 7 H 7 1.443 1.100 -1.305193 -1.796392 0.605454 8 H 8 1.443 1.100 -2.973006 -1.149131 0.663540 9 H 9 1.443 1.100 1.993673 -1.113396 -1.096123 10 H 10 1.443 1.100 1.726463 0.711253 -1.145644 11 H 11 1.443 1.100 3.175995 0.964291 0.600776 12 N 12 1.830 1.100 -1.147481 1.103700 0.723448 13 H 13 1.443 1.100 -0.139595 1.190081 0.828463 14 H 14 1.443 1.100 -1.571317 2.024465 0.686403 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725943167 A.U. after 8 cycles Convg = 0.8256D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043677 -0.000134103 0.000014823 2 7 0.000070306 0.000342540 -0.000103475 3 8 0.000185795 0.000000923 0.000076013 4 16 -0.000015125 -0.000040746 0.000002210 5 6 -0.000297472 0.000067488 -0.000064300 6 1 -0.000034397 0.000005656 -0.000015781 7 1 -0.000023893 -0.000017548 0.000008798 8 1 -0.000031918 0.000015951 -0.000010175 9 1 0.000016426 0.000007838 0.000021751 10 1 0.000007095 -0.000065695 0.000029992 11 1 -0.000017575 -0.000039650 -0.000018483 12 7 0.000055157 -0.000133110 0.000039728 13 1 0.000036011 -0.000020660 0.000011825 14 1 0.000005915 0.000011115 0.000007074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342540 RMS 0.000088502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000865 Magnitude of corrector gradient = 0.0005395724 Magnitude of analytic gradient = 0.0005735559 Magnitude of difference = 0.0001324583 Angle between gradients (degrees)= 13.2150 Pt241 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013770 -0.164429 -0.565457 2 7 0 3.007457 -0.035622 0.457661 3 8 0 1.570338 -0.191256 0.759880 4 16 0 -1.519829 0.222767 -0.706521 5 6 0 -2.102670 -1.324993 0.026932 6 1 0 -2.384929 -1.985844 -0.798248 7 1 0 -1.304782 -1.796363 0.605551 8 1 0 -2.972698 -1.149324 0.663655 9 1 0 1.993813 -1.113684 -1.095922 10 1 0 1.726412 0.710910 -1.145719 11 1 0 3.175888 0.964568 0.600654 12 7 0 -1.147542 1.103804 0.723379 13 1 0 -0.139626 1.190197 0.828433 14 1 0 -1.571448 2.024553 0.686365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432053 0.000000 3 O 1.397809 1.476777 0.000000 4 S 3.557548 4.681710 3.445414 0.000000 5 C 4.317744 5.287854 3.913254 1.809204 0.000000 6 H 4.766581 5.870136 4.614373 2.373768 1.094219 7 H 3.879079 4.660202 3.296437 2.417574 1.092527 8 H 5.229302 6.086462 4.643956 2.422983 1.092348 9 H 1.087601 2.145532 2.115231 3.779341 4.252838 10 H 1.088805 2.183853 2.114136 3.311988 4.492425 11 H 1.996239 1.024303 1.984710 4.930390 5.782251 12 N 3.641896 4.316586 3.010877 1.720302 2.701178 13 H 2.900872 3.397681 2.199338 2.279685 3.289700 14 H 4.383205 5.026231 3.845260 2.277988 3.454925 6 7 8 9 10 6 H 0.000000 7 H 1.781368 0.000000 8 H 1.783928 1.789967 0.000000 9 H 4.474668 3.773829 5.269119 0.000000 10 H 4.929132 4.305984 5.368048 1.844756 0.000000 11 H 6.448608 5.263000 6.502125 2.931689 2.283669 12 N 3.659562 2.906815 2.900232 4.253847 3.450725 13 H 4.216007 3.213535 3.677881 3.682740 2.758458 14 H 4.353058 3.831062 3.469512 5.073082 3.994755 11 12 13 14 11 H 0.000000 12 N 4.327412 0.000000 13 H 3.330980 1.017052 0.000000 14 H 4.864988 1.014320 1.663263 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2009264 1.1521123 1.0962239 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9994994119 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9947982159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.013770 -0.164429 -0.565457 2 N 2 1.830 1.100 3.007457 -0.035622 0.457661 3 O 3 1.750 1.100 1.570338 -0.191256 0.759880 4 S 4 2.018 1.100 -1.519829 0.222767 -0.706521 5 C 5 1.925 1.100 -2.102670 -1.324993 0.026932 6 H 6 1.443 1.100 -2.384929 -1.985844 -0.798248 7 H 7 1.443 1.100 -1.304782 -1.796363 0.605551 8 H 8 1.443 1.100 -2.972698 -1.149324 0.663655 9 H 9 1.443 1.100 1.993813 -1.113684 -1.095922 10 H 10 1.443 1.100 1.726412 0.710910 -1.145719 11 H 11 1.443 1.100 3.175888 0.964568 0.600654 12 N 12 1.830 1.100 -1.147542 1.103804 0.723379 13 H 13 1.443 1.100 -0.139626 1.190197 0.828433 14 H 14 1.443 1.100 -1.571448 2.024553 0.686365 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725943143 A.U. after 8 cycles Convg = 0.3046D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059376 -0.000116980 0.000063131 2 7 0.000065166 0.000266296 -0.000098657 3 8 0.000191847 -0.000002578 0.000050319 4 16 -0.000007130 -0.000031957 0.000000511 5 6 -0.000310695 0.000052971 -0.000068761 6 1 -0.000030421 0.000007114 -0.000007734 7 1 -0.000026418 -0.000010655 0.000002789 8 1 -0.000029551 0.000014195 -0.000007649 9 1 0.000021462 0.000007329 0.000031048 10 1 -0.000012575 -0.000046014 0.000005740 11 1 -0.000021135 0.000004928 -0.000030565 12 7 0.000080358 -0.000124784 0.000050105 13 1 0.000006025 -0.000018281 0.000006539 14 1 0.000013692 -0.000001583 0.000003182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310695 RMS 0.000082217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000076 Magnitude of corrector gradient = 0.0005162643 Magnitude of analytic gradient = 0.0005328251 Magnitude of difference = 0.0000887747 Angle between gradients (degrees)= 9.5388 Pt241 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013835 -0.163921 -0.565411 2 7 0 3.007436 -0.036098 0.457598 3 8 0 1.570309 -0.191393 0.759770 4 16 0 -1.519776 0.222795 -0.706532 5 6 0 -2.103173 -1.324966 0.026731 6 1 0 -2.385539 -1.985677 -0.798545 7 1 0 -1.305434 -1.796635 0.605417 8 1 0 -2.973249 -1.149130 0.663373 9 1 0 1.993631 -1.112698 -1.096411 10 1 0 1.726761 0.711729 -1.145060 11 1 0 3.176151 0.963825 0.601158 12 7 0 -1.147427 1.103627 0.723511 13 1 0 -0.139473 1.189671 0.828776 14 1 0 -1.571004 2.024553 0.686424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431828 0.000000 3 O 1.397704 1.476740 0.000000 4 S 3.557509 4.681654 3.445319 0.000000 5 C 4.318380 5.288209 3.913669 1.809306 0.000000 6 H 4.767351 5.870515 4.614817 2.373891 1.094235 7 H 3.879966 4.660707 3.297048 2.417695 1.092583 8 H 5.229871 6.086853 4.644402 2.423097 1.092366 9 H 1.087450 2.145185 2.115045 3.778833 4.253270 10 H 1.088654 2.183550 2.113880 3.312305 4.493285 11 H 1.995914 1.024168 1.984545 4.930610 5.782715 12 N 3.641644 4.316546 3.010728 1.720329 2.701299 13 H 2.900465 3.397546 2.198967 2.279749 3.289801 14 H 4.382644 5.026008 3.844950 2.277999 3.455094 6 7 8 9 10 6 H 0.000000 7 H 1.781424 0.000000 8 H 1.783933 1.790036 0.000000 9 H 4.475260 3.774628 5.269541 0.000000 10 H 4.930221 4.307002 5.368735 1.844484 0.000000 11 H 6.449119 5.263532 6.502582 2.931219 2.283323 12 N 3.659696 2.906963 2.900372 4.253288 3.450522 13 H 4.216138 3.213624 3.677993 3.682035 2.758131 14 H 4.353222 3.831261 3.469738 5.072225 3.994132 11 12 13 14 11 H 0.000000 12 N 4.327568 0.000000 13 H 3.331093 1.017082 0.000000 14 H 4.864966 1.014345 1.663302 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2015113 1.1520405 1.0961946 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.0024920409 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9977913228 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.013835 -0.163921 -0.565411 2 N 2 1.830 1.100 3.007436 -0.036098 0.457598 3 O 3 1.750 1.100 1.570309 -0.191393 0.759770 4 S 4 2.018 1.100 -1.519776 0.222795 -0.706532 5 C 5 1.925 1.100 -2.103173 -1.324966 0.026731 6 H 6 1.443 1.100 -2.385539 -1.985677 -0.798545 7 H 7 1.443 1.100 -1.305434 -1.796635 0.605417 8 H 8 1.443 1.100 -2.973249 -1.149130 0.663373 9 H 9 1.443 1.100 1.993631 -1.112698 -1.096411 10 H 10 1.443 1.100 1.726761 0.711729 -1.145060 11 H 11 1.443 1.100 3.176151 0.963825 0.601158 12 N 12 1.830 1.100 -1.147427 1.103627 0.723511 13 H 13 1.443 1.100 -0.139473 1.189671 0.828776 14 H 14 1.443 1.100 -1.571004 2.024553 0.686424 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725943104 A.U. after 8 cycles Convg = 0.9047D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012051 -0.000134218 -0.000014712 2 7 0.000153180 0.000206852 -0.000012319 3 8 0.000155841 -0.000020883 0.000132546 4 16 -0.000013623 -0.000060215 0.000024322 5 6 -0.000286938 0.000061028 -0.000061964 6 1 -0.000023839 0.000016990 -0.000003040 7 1 -0.000054331 0.000007314 -0.000016784 8 1 -0.000017161 0.000016878 -0.000013010 9 1 0.000009154 -0.000086169 -0.000023093 10 1 -0.000037301 0.000039236 -0.000057979 11 1 0.000012028 0.000105921 -0.000003738 12 7 0.000086390 -0.000111762 0.000044766 13 1 -0.000018156 -0.000019793 -0.000000523 14 1 0.000022704 -0.000021179 0.000005528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286938 RMS 0.000081014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000815 Magnitude of corrector gradient = 0.0005152648 Magnitude of analytic gradient = 0.0005250332 Magnitude of difference = 0.0001959835 Angle between gradients (degrees)= 21.6915 Pt241 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013753 -0.164418 -0.565498 2 7 0 3.007443 -0.035665 0.457705 3 8 0 1.570315 -0.191292 0.759860 4 16 0 -1.519825 0.222771 -0.706524 5 6 0 -2.102693 -1.324966 0.026917 6 1 0 -2.384913 -1.985850 -0.798228 7 1 0 -1.304789 -1.796260 0.605516 8 1 0 -2.972685 -1.149292 0.663670 9 1 0 1.993827 -1.113749 -1.095973 10 1 0 1.726323 0.710954 -1.145853 11 1 0 3.175832 0.964643 0.600630 12 7 0 -1.147537 1.103786 0.723392 13 1 0 -0.139662 1.190333 0.828319 14 1 0 -1.571543 2.024467 0.686399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432110 0.000000 3 O 1.397832 1.476772 0.000000 4 S 3.557524 4.681706 3.445388 0.000000 5 C 4.317750 5.287851 3.913236 1.809188 0.000000 6 H 4.766555 5.870102 4.614316 2.373773 1.094202 7 H 3.879034 4.660138 3.296357 2.417473 1.092495 8 H 5.229283 6.086421 4.643906 2.422972 1.092338 9 H 1.087672 2.145599 2.115279 3.779380 4.252878 10 H 1.088901 2.184057 2.114268 3.311919 4.492408 11 H 1.996261 1.024401 1.984748 4.930336 5.782239 12 N 3.641886 4.316572 3.010859 1.720304 2.701155 13 H 2.900909 3.397748 2.199453 2.279642 3.289752 14 H 4.383242 5.026286 3.845290 2.277941 3.454814 6 7 8 9 10 6 H 0.000000 7 H 1.781322 0.000000 8 H 1.783943 1.789924 0.000000 9 H 4.474660 3.773825 5.269142 0.000000 10 H 4.929083 4.305932 5.368013 1.844882 0.000000 11 H 6.448573 5.262943 6.502073 2.931775 2.283777 12 N 3.659546 2.906697 2.900188 4.253906 3.450719 13 H 4.216034 3.213549 3.677903 3.682861 2.758452 14 H 4.352968 3.830882 3.469360 5.073176 3.994794 11 12 13 14 11 H 0.000000 12 N 4.327349 0.000000 13 H 3.330958 1.017011 0.000000 14 H 4.864992 1.014299 1.663191 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2009240 1.1521176 1.0962334 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.9988138809 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9941125785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.013753 -0.164418 -0.565498 2 N 2 1.830 1.100 3.007443 -0.035665 0.457705 3 O 3 1.750 1.100 1.570315 -0.191292 0.759860 4 S 4 2.018 1.100 -1.519825 0.222771 -0.706524 5 C 5 1.925 1.100 -2.102693 -1.324966 0.026917 6 H 6 1.443 1.100 -2.384913 -1.985850 -0.798228 7 H 7 1.443 1.100 -1.304789 -1.796260 0.605516 8 H 8 1.443 1.100 -2.972685 -1.149292 0.663670 9 H 9 1.443 1.100 1.993827 -1.113749 -1.095973 10 H 10 1.443 1.100 1.726323 0.710954 -1.145853 11 H 11 1.443 1.100 3.175832 0.964643 0.600630 12 N 12 1.830 1.100 -1.147537 1.103786 0.723392 13 H 13 1.443 1.100 -0.139662 1.190333 0.828319 14 H 14 1.443 1.100 -1.571543 2.024467 0.686399 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725943076 A.U. after 9 cycles Convg = 0.2388D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054790 -0.000133031 0.000047344 2 7 0.000051622 0.000358211 -0.000125709 3 8 0.000193262 0.000001511 0.000030852 4 16 -0.000010965 -0.000026986 -0.000006955 5 6 -0.000306981 0.000061603 -0.000067334 6 1 -0.000036567 0.000002942 -0.000015839 7 1 -0.000013750 -0.000024060 0.000015551 8 1 -0.000037265 0.000014427 -0.000007715 9 1 0.000020395 0.000051678 0.000051710 10 1 0.000011701 -0.000093375 0.000048514 11 1 -0.000026917 -0.000071827 -0.000031927 12 7 0.000055440 -0.000137532 0.000042431 13 1 0.000040908 -0.000019758 0.000013533 14 1 0.000004326 0.000016198 0.000005544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358211 RMS 0.000093347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001543 Magnitude of corrector gradient = 0.0005346953 Magnitude of analytic gradient = 0.0006049578 Magnitude of difference = 0.0002140186 Angle between gradients (degrees)= 20.4742 Pt241 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.013785 -0.164203 -0.565426 2 7 0 3.007402 -0.035883 0.457608 3 8 0 1.570287 -0.191321 0.759822 4 16 0 -1.519799 0.222787 -0.706529 5 6 0 -2.102910 -1.324983 0.026836 6 1 0 -2.385272 -1.985738 -0.798408 7 1 0 -1.305111 -1.796557 0.605490 8 1 0 -2.972977 -1.149211 0.663505 9 1 0 1.993699 -1.113188 -1.096160 10 1 0 1.726605 0.711271 -1.145351 11 1 0 3.175998 0.964128 0.600903 12 7 0 -1.147492 1.103733 0.723437 13 1 0 -0.139532 1.189816 0.828695 14 1 0 -1.571124 2.024630 0.686334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431901 0.000000 3 O 1.397751 1.476751 0.000000 4 S 3.557511 4.681632 3.445330 0.000000 5 C 4.318028 5.287971 3.913418 1.809263 0.000000 6 H 4.766967 5.870301 4.614592 2.373830 1.094236 7 H 3.879523 4.660430 3.296743 2.417692 1.092569 8 H 5.229561 6.086610 4.644145 2.423035 1.092364 9 H 1.087499 2.145315 2.115133 3.779062 4.253020 10 H 1.088687 2.183611 2.113951 3.312147 4.492832 11 H 1.996045 1.024198 1.984597 4.930464 5.782427 12 N 3.641772 4.316542 3.010783 1.720315 2.701248 13 H 2.900641 3.397534 2.199037 2.279735 3.289688 14 H 4.382861 5.026026 3.845036 2.278012 3.455089 6 7 8 9 10 6 H 0.000000 7 H 1.781423 0.000000 8 H 1.783918 1.790027 0.000000 9 H 4.474973 3.774222 5.269306 0.000000 10 H 4.929681 4.306500 5.368372 1.844562 0.000000 11 H 6.448838 5.263245 6.502309 2.931399 2.283437 12 N 3.659637 2.906964 2.900301 4.253558 3.450627 13 H 4.216035 3.213537 3.677873 3.682332 2.758320 14 H 4.353199 3.831288 3.469724 5.072588 3.994371 11 12 13 14 11 H 0.000000 12 N 4.327479 0.000000 13 H 3.331001 1.017090 0.000000 14 H 4.864888 1.014343 1.663321 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2011946 1.1520973 1.0962255 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 298.0025364754 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.9978355257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.013785 -0.164203 -0.565426 2 N 2 1.830 1.100 3.007402 -0.035883 0.457608 3 O 3 1.750 1.100 1.570287 -0.191321 0.759822 4 S 4 2.018 1.100 -1.519799 0.222787 -0.706529 5 C 5 1.925 1.100 -2.102910 -1.324983 0.026836 6 H 6 1.443 1.100 -2.385272 -1.985738 -0.798408 7 H 7 1.443 1.100 -1.305111 -1.796557 0.605490 8 H 8 1.443 1.100 -2.972977 -1.149211 0.663505 9 H 9 1.443 1.100 1.993699 -1.113188 -1.096160 10 H 10 1.443 1.100 1.726605 0.711271 -1.145351 11 H 11 1.443 1.100 3.175998 0.964128 0.600903 12 N 12 1.830 1.100 -1.147492 1.103733 0.723437 13 H 13 1.443 1.100 -0.139532 1.189816 0.828695 14 H 14 1.443 1.100 -1.571124 2.024630 0.686334 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725943105 A.U. after 8 cycles Convg = 0.8554D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030689 -0.000124974 0.000023739 2 7 0.000124458 0.000207537 -0.000038196 3 8 0.000169658 -0.000017070 0.000097847 4 16 -0.000007921 -0.000049740 0.000015148 5 6 -0.000305126 0.000054429 -0.000066432 6 1 -0.000023012 0.000014139 -0.000001350 7 1 -0.000045935 0.000004920 -0.000013081 8 1 -0.000017960 0.000014474 -0.000010052 9 1 0.000013952 -0.000056717 -0.000002505 10 1 -0.000034470 0.000018366 -0.000044205 11 1 0.000000323 0.000084358 -0.000015490 12 7 0.000098018 -0.000112024 0.000051827 13 1 -0.000025392 -0.000017553 -0.000000812 14 1 0.000022718 -0.000020145 0.000003563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305126 RMS 0.000079236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000747 Magnitude of corrector gradient = 0.0005227415 Magnitude of analytic gradient = 0.0005135097 Magnitude of difference = 0.0001298279 Angle between gradients (degrees)= 14.3585 Pt241 Step number 7 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 119 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13313 NET REACTION COORDINATE UP TO THIS POINT = 15.92021 # OF POINTS ALONG THE PATH = 241 # OF STEPS = 7 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015143 -0.169612 -0.564541 2 7 0 3.010392 -0.027064 0.455481 3 8 0 1.575099 -0.191672 0.762005 4 16 0 -1.520073 0.222342 -0.706414 5 6 0 -2.113027 -1.322895 0.024499 6 1 0 -2.396974 -1.981566 -0.801857 7 1 0 -1.319076 -1.799093 0.604608 8 1 0 -2.983532 -1.143071 0.659397 9 1 0 2.001095 -1.122417 -1.088990 10 1 0 1.719350 0.699952 -1.149600 11 1 0 3.171654 0.975398 0.591843 12 7 0 -1.145313 1.100079 0.724861 13 1 0 -0.137165 1.182698 0.830534 14 1 0 -1.565912 2.022373 0.689010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432231 0.000000 3 O 1.397802 1.476861 0.000000 4 S 3.559705 4.683728 3.450761 0.000000 5 C 4.326524 5.302296 3.927576 1.809306 0.000000 6 H 4.775591 5.885625 4.628904 2.373874 1.094229 7 H 3.890904 4.680450 3.314336 2.417721 1.092542 8 H 5.237595 6.100343 4.657984 2.423120 1.092343 9 H 1.087696 2.145663 2.115169 3.788583 4.266854 10 H 1.089004 2.184406 2.114246 3.304298 4.489714 11 H 1.996444 1.024466 1.984942 4.925937 5.790671 12 N 3.641861 4.314267 3.011751 1.720295 2.701440 13 H 2.899552 3.392831 2.196688 2.279677 3.291157 14 H 4.381796 5.019690 3.843602 2.278030 3.454234 6 7 8 9 10 6 H 0.000000 7 H 1.781377 0.000000 8 H 1.783925 1.789911 0.000000 9 H 4.490389 3.788100 5.282404 0.000000 10 H 4.924996 4.307494 5.365288 1.845016 0.000000 11 H 6.457217 5.278694 6.509899 2.931933 2.284224 12 N 3.659789 2.906862 2.900872 4.257866 3.446737 13 H 4.217108 3.215436 3.679714 3.683786 2.756922 14 H 4.352571 3.830359 3.468511 5.076862 3.990267 11 12 13 14 11 H 0.000000 12 N 4.320814 0.000000 13 H 3.323887 1.017032 0.000000 14 H 4.852847 1.014306 1.663250 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2112597 1.1491930 1.0937650 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.8847169847 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.8800227043 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.015143 -0.169612 -0.564541 2 N 2 1.830 1.100 3.010392 -0.027064 0.455481 3 O 3 1.750 1.100 1.575099 -0.191672 0.762005 4 S 4 2.018 1.100 -1.520073 0.222342 -0.706414 5 C 5 1.925 1.100 -2.113027 -1.322895 0.024499 6 H 6 1.443 1.100 -2.396974 -1.981566 -0.801857 7 H 7 1.443 1.100 -1.319076 -1.799093 0.604608 8 H 8 1.443 1.100 -2.983532 -1.143071 0.659397 9 H 9 1.443 1.100 2.001095 -1.122417 -1.088990 10 H 10 1.443 1.100 1.719350 0.699952 -1.149600 11 H 11 1.443 1.100 3.171654 0.975398 0.591843 12 N 12 1.830 1.100 -1.145313 1.100079 0.724861 13 H 13 1.443 1.100 -0.137165 1.182698 0.830534 14 H 14 1.443 1.100 -1.565912 2.022373 0.689010 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725964471 A.U. after 10 cycles Convg = 0.9795D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 5.22D-11 2.22D-07 XBig12= 8.23D-02 8.75D-02. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 5.22D-11 2.22D-07 XBig12= 1.09D-02 3.10D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 5.22D-11 2.22D-07 XBig12= 3.02D-04 4.59D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 5.22D-11 2.22D-07 XBig12= 3.16D-06 2.77D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 36 vectors produced by pass 4 Test12= 5.22D-11 2.22D-07 XBig12= 2.30D-08 2.89D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 12 vectors produced by pass 5 Test12= 5.22D-11 2.22D-07 XBig12= 1.07D-10 1.72D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 204 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076787 -0.000084858 0.000022477 2 7 -0.000034762 0.000395279 -0.000183466 3 8 0.000208211 0.000008921 0.000077204 4 16 -0.000037369 -0.000051644 0.000024680 5 6 -0.000290484 0.000063721 -0.000066248 6 1 -0.000028666 0.000014904 -0.000004900 7 1 -0.000038270 -0.000010310 -0.000004622 8 1 -0.000032141 0.000018832 -0.000010549 9 1 0.000028036 0.000068558 0.000045861 10 1 0.000096340 -0.000145102 0.000097533 11 1 -0.000050679 -0.000123483 -0.000035413 12 7 0.000046241 -0.000135839 0.000024937 13 1 0.000047044 -0.000027320 0.000010687 14 1 0.000009713 0.000008341 0.000001818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395279 RMS 0.000103133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt242 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015485 -0.168943 -0.564542 2 7 0 3.010377 -0.027435 0.455586 3 8 0 1.575072 -0.191549 0.761899 4 16 0 -1.520068 0.222149 -0.706411 5 6 0 -2.113662 -1.322780 0.024570 6 1 0 -2.397804 -1.981352 -0.801789 7 1 0 -1.319983 -1.799327 0.604758 8 1 0 -2.984181 -1.142570 0.659353 9 1 0 2.001081 -1.121239 -1.089629 10 1 0 1.720837 0.701106 -1.148976 11 1 0 3.172015 0.974679 0.592608 12 7 0 -1.145106 1.099949 0.724747 13 1 0 -0.136875 1.181787 0.830723 14 1 0 -1.564980 2.022576 0.688498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431955 0.000000 3 O 1.397827 1.476774 0.000000 4 S 3.559947 4.683744 3.450648 0.000000 5 C 4.327615 5.302779 3.928116 1.809280 0.000000 6 H 4.776844 5.886187 4.629499 2.373802 1.094223 7 H 3.892398 4.681225 3.315266 2.417760 1.092539 8 H 5.238562 6.100801 4.658513 2.423097 1.092350 9 H 1.087562 2.145407 2.115175 3.788145 4.267689 10 H 1.088745 2.183645 2.114125 3.305864 4.491849 11 H 1.996104 1.024272 1.984685 4.926399 5.791319 12 N 3.641661 4.314103 3.011431 1.720274 2.701474 13 H 2.898947 3.392365 2.195803 2.279673 3.290961 14 H 4.380935 5.019032 3.842871 2.278009 3.454455 6 7 8 9 10 6 H 0.000000 7 H 1.781350 0.000000 8 H 1.783909 1.789934 0.000000 9 H 4.491418 3.789488 5.283203 0.000000 10 H 4.927405 4.309795 5.367159 1.844721 0.000000 11 H 6.457968 5.279517 6.510450 2.931532 2.283392 12 N 3.659779 2.907022 2.900925 4.257244 3.447252 13 H 4.216912 3.215252 3.679559 3.682735 2.757057 14 H 4.352699 3.830662 3.468880 5.075637 3.989886 11 12 13 14 11 H 0.000000 12 N 4.320960 0.000000 13 H 3.323906 1.017083 0.000000 14 H 4.852464 1.014321 1.663321 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2124649 1.1490439 1.0936948 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.8895228021 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.8848297063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.015485 -0.168943 -0.564542 2 N 2 1.830 1.100 3.010377 -0.027435 0.455586 3 O 3 1.750 1.100 1.575072 -0.191549 0.761899 4 S 4 2.018 1.100 -1.520068 0.222149 -0.706411 5 C 5 1.925 1.100 -2.113662 -1.322780 0.024570 6 H 6 1.443 1.100 -2.397804 -1.981352 -0.801789 7 H 7 1.443 1.100 -1.319983 -1.799327 0.604758 8 H 8 1.443 1.100 -2.984181 -1.142570 0.659353 9 H 9 1.443 1.100 2.001081 -1.121239 -1.089629 10 H 10 1.443 1.100 1.720837 0.701106 -1.148976 11 H 11 1.443 1.100 3.172015 0.974679 0.592608 12 N 12 1.830 1.100 -1.145106 1.099949 0.724747 13 H 13 1.443 1.100 -0.136875 1.181787 0.830723 14 H 14 1.443 1.100 -1.564980 2.022576 0.688498 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725964816 A.U. after 9 cycles Convg = 0.3258D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058374 -0.000116872 0.000021679 2 7 0.000094125 0.000252641 -0.000055183 3 8 0.000169801 -0.000007666 0.000065590 4 16 -0.000021653 -0.000049372 0.000005588 5 6 -0.000304344 0.000064615 -0.000062192 6 1 -0.000029708 0.000011027 -0.000007230 7 1 -0.000034631 -0.000006716 -0.000001017 8 1 -0.000027240 0.000015479 -0.000009038 9 1 0.000017085 -0.000016299 0.000013756 10 1 -0.000010319 -0.000022026 -0.000007222 11 1 -0.000006610 0.000022215 -0.000016602 12 7 0.000073511 -0.000123036 0.000041032 13 1 0.000007272 -0.000019471 0.000006351 14 1 0.000014336 -0.000004518 0.000004486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304344 RMS 0.000078464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000008 Magnitude of corrector gradient = 0.0005111934 Magnitude of analytic gradient = 0.0005085076 Magnitude of difference = 0.0000081494 Angle between gradients (degrees)= 0.8647 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000196501 Current lowest Hessian eigenvalue = 0.0000077532 Pt242 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015732 -0.168689 -0.564563 2 7 0 3.010414 -0.027720 0.455714 3 8 0 1.575055 -0.191559 0.761747 4 16 0 -1.520071 0.222137 -0.706423 5 6 0 -2.113977 -1.322718 0.024536 6 1 0 -2.398128 -1.981276 -0.801834 7 1 0 -1.320399 -1.799371 0.604825 8 1 0 -2.984548 -1.142388 0.659234 9 1 0 2.001230 -1.120781 -1.089920 10 1 0 1.721406 0.701553 -1.148749 11 1 0 3.172243 0.974259 0.593061 12 7 0 -1.145136 1.099886 0.724776 13 1 0 -0.136899 1.181658 0.830829 14 1 0 -1.564952 2.022545 0.688518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431861 0.000000 3 O 1.397790 1.476738 0.000000 4 S 3.560165 4.683832 3.450576 0.000000 5 C 4.328200 5.303047 3.928353 1.809310 0.000000 6 H 4.777440 5.886436 4.629692 2.373839 1.094224 7 H 3.893117 4.681550 3.315620 2.417795 1.092565 8 H 5.239138 6.101104 4.658816 2.423147 1.092362 9 H 1.087515 2.145278 2.115124 3.788147 4.268222 10 H 1.088680 2.183502 2.114017 3.306458 4.492709 11 H 1.995980 1.024214 1.984590 4.926678 5.791670 12 N 3.641808 4.314219 3.011418 1.720277 2.701482 13 H 2.899030 3.392474 2.195742 2.279691 3.291025 14 H 4.380984 5.019139 3.842820 2.278014 3.454431 6 7 8 9 10 6 H 0.000000 7 H 1.781369 0.000000 8 H 1.783912 1.789966 0.000000 9 H 4.491970 3.790232 5.283748 0.000000 10 H 4.928335 4.310710 5.367953 1.844631 0.000000 11 H 6.458324 5.279866 6.510810 2.931363 2.283243 12 N 3.659793 2.907025 2.900952 4.257241 3.447583 13 H 4.216977 3.215320 3.679639 3.682675 2.757268 14 H 4.352691 3.830646 3.468849 5.075529 3.990077 11 12 13 14 11 H 0.000000 12 N 4.321214 0.000000 13 H 3.324149 1.017092 0.000000 14 H 4.852734 1.014327 1.663334 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2128114 1.1489362 1.0936193 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.8875841396 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.8828917123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.015732 -0.168689 -0.564563 2 N 2 1.830 1.100 3.010414 -0.027720 0.455714 3 O 3 1.750 1.100 1.575055 -0.191559 0.761747 4 S 4 2.018 1.100 -1.520071 0.222137 -0.706423 5 C 5 1.925 1.100 -2.113977 -1.322718 0.024536 6 H 6 1.443 1.100 -2.398128 -1.981276 -0.801834 7 H 7 1.443 1.100 -1.320399 -1.799371 0.604825 8 H 8 1.443 1.100 -2.984548 -1.142388 0.659234 9 H 9 1.443 1.100 2.001230 -1.120781 -1.089920 10 H 10 1.443 1.100 1.721406 0.701553 -1.148749 11 H 11 1.443 1.100 3.172243 0.974259 0.593061 12 N 12 1.830 1.100 -1.145136 1.099886 0.724776 13 H 13 1.443 1.100 -0.136899 1.181658 0.830829 14 H 14 1.443 1.100 -1.564952 2.022545 0.688518 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725964806 A.U. after 8 cycles Convg = 0.3572D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038577 -0.000128739 -0.000007929 2 7 0.000138931 0.000227097 -0.000017897 3 8 0.000147286 -0.000019827 0.000095897 4 16 -0.000023745 -0.000058895 0.000014855 5 6 -0.000294692 0.000063765 -0.000055238 6 1 -0.000028510 0.000012292 -0.000007491 7 1 -0.000047715 0.000001146 -0.000009784 8 1 -0.000019617 0.000016780 -0.000013646 9 1 0.000011821 -0.000045271 -0.000002414 10 1 -0.000025265 0.000012368 -0.000036680 11 1 0.000008694 0.000065923 -0.000008834 12 7 0.000077136 -0.000117587 0.000040521 13 1 -0.000000279 -0.000020252 0.000003692 14 1 0.000017377 -0.000008801 0.000004947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294692 RMS 0.000077788 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000149 Magnitude of corrector gradient = 0.0005031866 Magnitude of analytic gradient = 0.0005041233 Magnitude of difference = 0.0001128549 Angle between gradients (degrees)= 12.8649 Pt242 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015500 -0.168952 -0.564589 2 7 0 3.010433 -0.027424 0.455637 3 8 0 1.575088 -0.191580 0.761893 4 16 0 -1.520056 0.222135 -0.706413 5 6 0 -2.113621 -1.322729 0.024614 6 1 0 -2.397682 -1.981372 -0.801702 7 1 0 -1.319947 -1.799169 0.604847 8 1 0 -2.984145 -1.142517 0.659374 9 1 0 2.001085 -1.121304 -1.089679 10 1 0 1.720825 0.701135 -1.149104 11 1 0 3.172085 0.974765 0.592625 12 7 0 -1.145212 1.099979 0.724741 13 1 0 -0.137005 1.181944 0.830710 14 1 0 -1.565180 2.022550 0.688470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432055 0.000000 3 O 1.397865 1.476805 0.000000 4 S 3.559947 4.683798 3.450652 0.000000 5 C 4.327587 5.302785 3.928060 1.809233 0.000000 6 H 4.776742 5.886129 4.629372 2.373763 1.094212 7 H 3.892351 4.681189 3.315153 2.417667 1.092512 8 H 5.238546 6.100812 4.658476 2.423057 1.092340 9 H 1.087613 2.145543 2.115225 3.788160 4.267673 10 H 1.088826 2.183822 2.114258 3.305863 4.491839 11 H 1.996226 1.024343 1.984794 4.926473 5.791356 12 N 3.641793 4.314259 3.011567 1.720267 2.701390 13 H 2.899148 3.392582 2.196035 2.279651 3.290925 14 H 4.381108 5.019247 3.843052 2.277987 3.454328 6 7 8 9 10 6 H 0.000000 7 H 1.781316 0.000000 8 H 1.783916 1.789894 0.000000 9 H 4.491303 3.789482 5.283196 0.000000 10 H 4.927335 4.309775 5.367159 1.844820 0.000000 11 H 6.457956 5.279508 6.510492 2.931704 2.283560 12 N 3.659704 2.906882 2.900817 4.257394 3.447396 13 H 4.216870 3.215183 3.679495 3.682971 2.757241 14 H 4.352592 3.830491 3.468711 5.075813 3.990069 11 12 13 14 11 H 0.000000 12 N 4.321132 0.000000 13 H 3.324106 1.017069 0.000000 14 H 4.852703 1.014310 1.663291 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2123883 1.1490244 1.0936811 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.8866461338 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.8819530144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.015500 -0.168952 -0.564589 2 N 2 1.830 1.100 3.010433 -0.027424 0.455637 3 O 3 1.750 1.100 1.575088 -0.191580 0.761893 4 S 4 2.018 1.100 -1.520056 0.222135 -0.706413 5 C 5 1.925 1.100 -2.113621 -1.322729 0.024614 6 H 6 1.443 1.100 -2.397682 -1.981372 -0.801702 7 H 7 1.443 1.100 -1.319947 -1.799169 0.604847 8 H 8 1.443 1.100 -2.984145 -1.142517 0.659374 9 H 9 1.443 1.100 2.001085 -1.121304 -1.089679 10 H 10 1.443 1.100 1.720825 0.701135 -1.149104 11 H 11 1.443 1.100 3.172085 0.974765 0.592625 12 N 12 1.830 1.100 -1.145212 1.099979 0.724741 13 H 13 1.443 1.100 -0.137005 1.181944 0.830710 14 H 14 1.443 1.100 -1.565180 2.022550 0.688470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725964742 A.U. after 8 cycles Convg = 0.6440D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074033 -0.000105307 0.000048660 2 7 0.000050016 0.000290145 -0.000097673 3 8 0.000191808 0.000006971 0.000033362 4 16 -0.000020837 -0.000036489 -0.000003432 5 6 -0.000308080 0.000060266 -0.000063103 6 1 -0.000034475 0.000006053 -0.000011520 7 1 -0.000022982 -0.000017561 0.000008926 8 1 -0.000034666 0.000015717 -0.000008100 9 1 0.000022661 0.000015271 0.000031362 10 1 0.000006480 -0.000063280 0.000029697 11 1 -0.000023996 -0.000030582 -0.000023038 12 7 0.000069294 -0.000125920 0.000040669 13 1 0.000020181 -0.000020240 0.000008852 14 1 0.000010564 0.000004956 0.000005338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308080 RMS 0.000083564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000606 Magnitude of corrector gradient = 0.0005123301 Magnitude of analytic gradient = 0.0005415537 Magnitude of difference = 0.0001312556 Angle between gradients (degrees)= 13.9533 Pt242 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015609 -0.168637 -0.564557 2 7 0 3.010366 -0.027789 0.455628 3 8 0 1.575022 -0.191606 0.761780 4 16 0 -1.520025 0.222154 -0.706416 5 6 0 -2.113968 -1.322724 0.024479 6 1 0 -2.398173 -1.981218 -0.801941 7 1 0 -1.320426 -1.799473 0.604762 8 1 0 -2.984552 -1.142377 0.659158 9 1 0 2.001018 -1.120654 -1.089993 10 1 0 1.721309 0.701655 -1.148609 11 1 0 3.172269 0.974128 0.593078 12 7 0 -1.145125 1.099878 0.724812 13 1 0 -0.136865 1.181488 0.831002 14 1 0 -1.564806 2.022610 0.688504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431837 0.000000 3 O 1.397788 1.476745 0.000000 4 S 3.559992 4.683723 3.450523 0.000000 5 C 4.328081 5.302975 3.928318 1.809315 0.000000 6 H 4.777371 5.886396 4.629709 2.373840 1.094238 7 H 3.893079 4.681545 3.315647 2.417851 1.092578 8 H 5.239012 6.101046 4.658778 2.423134 1.092364 9 H 1.087489 2.145247 2.115104 3.787876 4.268019 10 H 1.088640 2.183422 2.113977 3.306312 4.492615 11 H 1.995969 1.024178 1.984589 4.926638 5.791643 12 N 3.641681 4.314185 3.011394 1.720280 2.701504 13 H 2.898890 3.392391 2.195617 2.279716 3.290971 14 H 4.380764 5.019020 3.842739 2.278037 3.454529 6 7 8 9 10 6 H 0.000000 7 H 1.781399 0.000000 8 H 1.783901 1.789985 0.000000 9 H 4.491818 3.790116 5.283550 0.000000 10 H 4.928297 4.310696 5.367830 1.844582 0.000000 11 H 6.458325 5.279896 6.510791 2.931325 2.283199 12 N 3.659816 2.907126 2.900950 4.257052 3.447423 13 H 4.216956 3.215296 3.679565 3.682475 2.757156 14 H 4.352765 3.830804 3.468960 5.075260 3.989794 11 12 13 14 11 H 0.000000 12 N 4.321233 0.000000 13 H 3.324150 1.017115 0.000000 14 H 4.852659 1.014340 1.663372 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2128025 1.1489838 1.0936627 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.8902368440 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.8855442604 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.015609 -0.168637 -0.564557 2 N 2 1.830 1.100 3.010366 -0.027789 0.455628 3 O 3 1.750 1.100 1.575022 -0.191606 0.761780 4 S 4 2.018 1.100 -1.520025 0.222154 -0.706416 5 C 5 1.925 1.100 -2.113968 -1.322724 0.024479 6 H 6 1.443 1.100 -2.398173 -1.981218 -0.801941 7 H 7 1.443 1.100 -1.320426 -1.799473 0.604762 8 H 8 1.443 1.100 -2.984552 -1.142377 0.659158 9 H 9 1.443 1.100 2.001018 -1.120654 -1.089993 10 H 10 1.443 1.100 1.721309 0.701655 -1.148609 11 H 11 1.443 1.100 3.172269 0.974128 0.593078 12 N 12 1.830 1.100 -1.145125 1.099878 0.724812 13 H 13 1.443 1.100 -0.136865 1.181488 0.831002 14 H 14 1.443 1.100 -1.564806 2.022610 0.688504 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725964729 A.U. after 8 cycles Convg = 0.8365D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040604 -0.000128424 0.000001463 2 7 0.000143507 0.000192894 -0.000006736 3 8 0.000150896 -0.000018783 0.000099080 4 16 -0.000020649 -0.000059995 0.000017322 5 6 -0.000299218 0.000059129 -0.000059172 6 1 -0.000023615 0.000016400 -0.000001120 7 1 -0.000052538 0.000007216 -0.000015625 8 1 -0.000017660 0.000016035 -0.000011382 9 1 0.000012053 -0.000061336 -0.000010798 10 1 -0.000035654 0.000032489 -0.000053238 11 1 0.000009427 0.000094253 -0.000007328 12 7 0.000089955 -0.000111361 0.000044018 13 1 -0.000019511 -0.000018902 -0.000000513 14 1 0.000022402 -0.000019616 0.000004029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299218 RMS 0.000078171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000765 Magnitude of corrector gradient = 0.0005038893 Magnitude of analytic gradient = 0.0005066078 Magnitude of difference = 0.0001627579 Angle between gradients (degrees)= 18.5351 Pt242 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015534 -0.168919 -0.564605 2 7 0 3.010411 -0.027488 0.455690 3 8 0 1.575056 -0.191577 0.761852 4 16 0 -1.520055 0.222135 -0.706414 5 6 0 -2.113646 -1.322722 0.024604 6 1 0 -2.397697 -1.981366 -0.801707 7 1 0 -1.319980 -1.799156 0.604837 8 1 0 -2.984169 -1.142504 0.659361 9 1 0 2.001118 -1.121271 -1.089734 10 1 0 1.720903 0.701210 -1.149116 11 1 0 3.172079 0.974716 0.592713 12 7 0 -1.145202 1.099972 0.724741 13 1 0 -0.137016 1.182017 0.830645 14 1 0 -1.565239 2.022502 0.688513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432056 0.000000 3 O 1.397863 1.476788 0.000000 4 S 3.559975 4.683793 3.450605 0.000000 5 C 4.327649 5.302775 3.928046 1.809232 0.000000 6 H 4.776796 5.886112 4.629344 2.373763 1.094206 7 H 3.892418 4.681168 3.315147 2.417649 1.092504 8 H 5.238605 6.100797 4.658465 2.423058 1.092340 9 H 1.087632 2.145546 2.115237 3.788184 4.267741 10 H 1.088846 2.183857 2.114270 3.305951 4.491958 11 H 1.996217 1.024366 1.984774 4.926483 5.791360 12 N 3.641806 4.314241 3.011525 1.720267 2.701393 13 H 2.899175 3.392608 2.196061 2.279632 3.290970 14 H 4.381160 5.019287 3.843043 2.277979 3.454280 6 7 8 9 10 6 H 0.000000 7 H 1.781303 0.000000 8 H 1.783917 1.789886 0.000000 9 H 4.491358 3.789563 5.283263 0.000000 10 H 4.927451 4.309890 5.367269 1.844853 0.000000 11 H 6.457958 5.279499 6.510487 2.931712 2.283568 12 N 3.659704 2.906866 2.900823 4.257414 3.447450 13 H 4.216899 3.215243 3.679540 3.683016 2.757261 14 H 4.352551 3.830435 3.468642 5.075862 3.990166 11 12 13 14 11 H 0.000000 12 N 4.321115 0.000000 13 H 3.324108 1.017048 0.000000 14 H 4.852753 1.014300 1.663262 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2124213 1.1490245 1.0936829 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.8869761585 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.8822830969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.015534 -0.168919 -0.564605 2 N 2 1.830 1.100 3.010411 -0.027488 0.455690 3 O 3 1.750 1.100 1.575056 -0.191577 0.761852 4 S 4 2.018 1.100 -1.520055 0.222135 -0.706414 5 C 5 1.925 1.100 -2.113646 -1.322722 0.024604 6 H 6 1.443 1.100 -2.397697 -1.981366 -0.801707 7 H 7 1.443 1.100 -1.319980 -1.799156 0.604837 8 H 8 1.443 1.100 -2.984169 -1.142504 0.659361 9 H 9 1.443 1.100 2.001118 -1.121271 -1.089734 10 H 10 1.443 1.100 1.720903 0.701210 -1.149116 11 H 11 1.443 1.100 3.172079 0.974716 0.592713 12 N 12 1.830 1.100 -1.145202 1.099972 0.724741 13 H 13 1.443 1.100 -0.137016 1.182017 0.830645 14 H 14 1.443 1.100 -1.565239 2.022502 0.688513 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725964683 A.U. after 8 cycles Convg = 0.9220D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069045 -0.000111605 0.000036038 2 7 0.000057080 0.000317309 -0.000098461 3 8 0.000183676 0.000002638 0.000035059 4 16 -0.000022038 -0.000035608 -0.000004355 5 6 -0.000308221 0.000063946 -0.000062015 6 1 -0.000036141 0.000004316 -0.000014495 7 1 -0.000019458 -0.000020506 0.000012248 8 1 -0.000035297 0.000015676 -0.000008568 9 1 0.000021127 0.000027082 0.000036614 10 1 0.000012144 -0.000073319 0.000036951 11 1 -0.000021778 -0.000049008 -0.000023956 12 7 0.000056515 -0.000133506 0.000037596 13 1 0.000037078 -0.000020511 0.000012113 14 1 0.000006268 0.000013096 0.000005232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317309 RMS 0.000086377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000891 Magnitude of corrector gradient = 0.0005150754 Magnitude of analytic gradient = 0.0005597846 Magnitude of difference = 0.0001563113 Angle between gradients (degrees)= 16.0343 Pt242 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015573 -0.168654 -0.564561 2 7 0 3.010368 -0.027765 0.455618 3 8 0 1.575019 -0.191611 0.761799 4 16 0 -1.520027 0.222152 -0.706415 5 6 0 -2.113887 -1.322731 0.024504 6 1 0 -2.398081 -1.981238 -0.801909 7 1 0 -1.320326 -1.799448 0.604776 8 1 0 -2.984466 -1.142410 0.659192 9 1 0 2.000970 -1.120681 -1.089990 10 1 0 1.721256 0.701638 -1.148624 11 1 0 3.172277 0.974158 0.593060 12 7 0 -1.145148 1.099907 0.724796 13 1 0 -0.136878 1.181472 0.831028 14 1 0 -1.564790 2.022660 0.688444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431863 0.000000 3 O 1.397800 1.476760 0.000000 4 S 3.559961 4.683723 3.450531 0.000000 5 C 4.327970 5.302904 3.928239 1.809302 0.000000 6 H 4.777252 5.886319 4.629629 2.373821 1.094237 7 H 3.892950 4.681455 3.315542 2.417844 1.092572 8 H 5.238909 6.100977 4.658696 2.423117 1.092362 9 H 1.087495 2.145287 2.115119 3.787843 4.267900 10 H 1.088650 2.183444 2.114000 3.306263 4.492507 11 H 1.996013 1.024184 1.984622 4.926649 5.791587 12 N 3.641681 4.314211 3.011428 1.720277 2.701488 13 H 2.898888 3.392395 2.195619 2.279721 3.290908 14 H 4.380739 5.019016 3.842757 2.278039 3.454557 6 7 8 9 10 6 H 0.000000 7 H 1.781394 0.000000 8 H 1.783899 1.789979 0.000000 9 H 4.491681 3.789982 5.283435 0.000000 10 H 4.928181 4.310576 5.367731 1.844593 0.000000 11 H 6.458265 5.279821 6.510739 2.931376 2.283242 12 N 3.659798 2.907121 2.900928 4.257055 3.447404 13 H 4.216901 3.215218 3.679500 3.682474 2.757159 14 H 4.352783 3.830832 3.469007 5.075240 3.989739 11 12 13 14 11 H 0.000000 12 N 4.321264 0.000000 13 H 3.324171 1.017126 0.000000 14 H 4.852655 1.014344 1.663388 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2127166 1.1489999 1.0936748 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.8902249649 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.8855322680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.015573 -0.168654 -0.564561 2 N 2 1.830 1.100 3.010368 -0.027765 0.455618 3 O 3 1.750 1.100 1.575019 -0.191611 0.761799 4 S 4 2.018 1.100 -1.520027 0.222152 -0.706415 5 C 5 1.925 1.100 -2.113887 -1.322731 0.024504 6 H 6 1.443 1.100 -2.398081 -1.981238 -0.801909 7 H 7 1.443 1.100 -1.320326 -1.799448 0.604776 8 H 8 1.443 1.100 -2.984466 -1.142410 0.659192 9 H 9 1.443 1.100 2.000970 -1.120681 -1.089990 10 H 10 1.443 1.100 1.721256 0.701638 -1.148624 11 H 11 1.443 1.100 3.172277 0.974158 0.593060 12 N 12 1.830 1.100 -1.145148 1.099907 0.724796 13 H 13 1.443 1.100 -0.136878 1.181472 0.831028 14 H 14 1.443 1.100 -1.564790 2.022660 0.688444 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725964672 A.U. after 8 cycles Convg = 0.8771D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048043 -0.000120512 0.000015492 2 7 0.000128889 0.000187434 -0.000016532 3 8 0.000159919 -0.000014819 0.000089459 4 16 -0.000018576 -0.000056803 0.000014379 5 6 -0.000303627 0.000057692 -0.000060590 6 1 -0.000023984 0.000015355 -0.000001016 7 1 -0.000049403 0.000005898 -0.000013914 8 1 -0.000018917 0.000015642 -0.000010419 9 1 0.000014329 -0.000057930 -0.000007471 10 1 -0.000034622 0.000026675 -0.000048311 11 1 0.000003998 0.000090389 -0.000010072 12 7 0.000098153 -0.000107845 0.000046943 13 1 -0.000028489 -0.000018082 -0.000001977 14 1 0.000024286 -0.000023095 0.000004028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303627 RMS 0.000077451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000716 Magnitude of corrector gradient = 0.0005054538 Magnitude of analytic gradient = 0.0005019399 Magnitude of difference = 0.0001469677 Angle between gradients (degrees)= 16.7728 Pt242 Step number 7 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015541 -0.168840 -0.564602 2 7 0 3.010396 -0.027579 0.455689 3 8 0 1.575038 -0.191590 0.761829 4 16 0 -1.520045 0.222140 -0.706414 5 6 0 -2.113688 -1.322726 0.024580 6 1 0 -2.397762 -1.981346 -0.801747 7 1 0 -1.320037 -1.799205 0.604816 8 1 0 -2.984217 -1.142493 0.659330 9 1 0 2.001076 -1.121123 -1.089817 10 1 0 1.720983 0.701347 -1.149017 11 1 0 3.172124 0.974581 0.592810 12 7 0 -1.145190 1.099960 0.724754 13 1 0 -0.137009 1.182011 0.830658 14 1 0 -1.565234 2.022487 0.688545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432021 0.000000 3 O 1.397849 1.476778 0.000000 4 S 3.559964 4.683774 3.450572 0.000000 5 C 4.327715 5.302782 3.928066 1.809248 0.000000 6 H 4.776888 5.886129 4.629377 2.373779 1.094210 7 H 3.892519 4.681190 3.315197 2.417677 1.092514 8 H 5.238663 6.100810 4.658490 2.423073 1.092343 9 H 1.087613 2.145496 2.115215 3.788093 4.267764 10 H 1.088820 2.183803 2.114230 3.306025 4.492093 11 H 1.996171 1.024345 1.984744 4.926520 5.791400 12 N 3.641774 4.314237 3.011498 1.720270 2.701415 13 H 2.899142 3.392619 2.196046 2.279634 3.291007 14 H 4.381123 5.019301 3.843021 2.277982 3.454288 6 7 8 9 10 6 H 0.000000 7 H 1.781316 0.000000 8 H 1.783915 1.789899 0.000000 9 H 4.491408 3.789639 5.283287 0.000000 10 H 4.927626 4.310045 5.367381 1.844818 0.000000 11 H 6.458012 5.279540 6.510527 2.931648 2.283512 12 N 3.659726 2.906908 2.900844 4.257332 3.447443 13 H 4.216940 3.215308 3.679574 3.682942 2.757224 14 H 4.352557 3.830465 3.468640 5.075768 3.990146 11 12 13 14 11 H 0.000000 12 N 4.321150 0.000000 13 H 3.324148 1.017044 0.000000 14 H 4.852817 1.014299 1.663257 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2124679 1.1490239 1.0936855 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.8877775618 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.8830845673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.015541 -0.168840 -0.564602 2 N 2 1.830 1.100 3.010396 -0.027579 0.455689 3 O 3 1.750 1.100 1.575038 -0.191590 0.761829 4 S 4 2.018 1.100 -1.520045 0.222140 -0.706414 5 C 5 1.925 1.100 -2.113688 -1.322726 0.024580 6 H 6 1.443 1.100 -2.397762 -1.981346 -0.801747 7 H 7 1.443 1.100 -1.320037 -1.799205 0.604816 8 H 8 1.443 1.100 -2.984217 -1.142493 0.659330 9 H 9 1.443 1.100 2.001076 -1.121123 -1.089817 10 H 10 1.443 1.100 1.720983 0.701347 -1.149017 11 H 11 1.443 1.100 3.172124 0.974581 0.592810 12 N 12 1.830 1.100 -1.145190 1.099960 0.724754 13 H 13 1.443 1.100 -0.137009 1.182011 0.830658 14 H 14 1.443 1.100 -1.565234 2.022487 0.688545 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725964643 A.U. after 8 cycles Convg = 0.7938D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062496 -0.000116570 0.000025572 2 7 0.000072683 0.000308018 -0.000084386 3 8 0.000176696 -0.000000760 0.000046420 4 16 -0.000022955 -0.000039876 -0.000000428 5 6 -0.000305631 0.000064329 -0.000061497 6 1 -0.000034500 0.000006100 -0.000013053 7 1 -0.000024074 -0.000016819 0.000008565 8 1 -0.000032836 0.000015894 -0.000009183 9 1 0.000019238 0.000015732 0.000029801 10 1 0.000006783 -0.000059928 0.000025658 11 1 -0.000016562 -0.000033615 -0.000020920 12 7 0.000052607 -0.000135474 0.000036183 13 1 0.000040449 -0.000020817 0.000012326 14 1 0.000005607 0.000013785 0.000004942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308018 RMS 0.000084310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000554 Magnitude of corrector gradient = 0.0005135866 Magnitude of analytic gradient = 0.0005463890 Magnitude of difference = 0.0001209211 Angle between gradients (degrees)= 12.6138 Pt242 Step number 8 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015559 -0.168703 -0.564573 2 7 0 3.010368 -0.027722 0.455638 3 8 0 1.575014 -0.191597 0.761809 4 16 0 -1.520036 0.222150 -0.706415 5 6 0 -2.113791 -1.322737 0.024535 6 1 0 -2.397947 -1.981279 -0.801854 7 1 0 -1.320193 -1.799377 0.604793 8 1 0 -2.984357 -1.142457 0.659244 9 1 0 2.000978 -1.120793 -1.089951 10 1 0 1.721205 0.701567 -1.148719 11 1 0 3.172250 0.974248 0.593014 12 7 0 -1.145169 1.099934 0.724778 13 1 0 -0.136905 1.181549 0.830981 14 1 0 -1.564852 2.022665 0.688420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431905 0.000000 3 O 1.397817 1.476766 0.000000 4 S 3.559960 4.683734 3.450536 0.000000 5 C 4.327860 5.302822 3.928145 1.809284 0.000000 6 H 4.777109 5.886216 4.629516 2.373802 1.094231 7 H 3.892783 4.681322 3.315394 2.417804 1.092557 8 H 5.238806 6.100887 4.658596 2.423100 1.092357 9 H 1.087524 2.145347 2.115151 3.787893 4.267807 10 H 1.088688 2.183521 2.114055 3.306223 4.492384 11 H 1.996065 1.024217 1.984653 4.926633 5.791505 12 N 3.641713 4.314225 3.011448 1.720275 2.701463 13 H 2.898940 3.392425 2.195673 2.279712 3.290878 14 H 4.380803 5.019055 3.842798 2.278032 3.454532 6 7 8 9 10 6 H 0.000000 7 H 1.781374 0.000000 8 H 1.783902 1.789959 0.000000 9 H 4.491545 3.789830 5.283344 0.000000 10 H 4.928021 4.310409 5.367631 1.844647 0.000000 11 H 6.458164 5.279695 6.510655 2.931457 2.283313 12 N 3.659772 2.907067 2.900901 4.257125 3.447432 13 H 4.216864 3.215160 3.679468 3.682567 2.757202 14 H 4.352762 3.830778 3.468983 5.075340 3.989806 11 12 13 14 11 H 0.000000 12 N 4.321257 0.000000 13 H 3.324170 1.017122 0.000000 14 H 4.852671 1.014341 1.663380 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2126144 1.1490155 1.0936850 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.8898987342 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.8852059268 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.015559 -0.168703 -0.564573 2 N 2 1.830 1.100 3.010368 -0.027722 0.455638 3 O 3 1.750 1.100 1.575014 -0.191597 0.761809 4 S 4 2.018 1.100 -1.520036 0.222150 -0.706415 5 C 5 1.925 1.100 -2.113791 -1.322737 0.024535 6 H 6 1.443 1.100 -2.397947 -1.981279 -0.801854 7 H 7 1.443 1.100 -1.320193 -1.799377 0.604793 8 H 8 1.443 1.100 -2.984357 -1.142457 0.659244 9 H 9 1.443 1.100 2.000978 -1.120793 -1.089951 10 H 10 1.443 1.100 1.721205 0.701567 -1.148719 11 H 11 1.443 1.100 3.172250 0.974248 0.593014 12 N 12 1.830 1.100 -1.145169 1.099934 0.724778 13 H 13 1.443 1.100 -0.136905 1.181549 0.830981 14 H 14 1.443 1.100 -1.564852 2.022665 0.688420 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725964627 A.U. after 8 cycles Convg = 0.6081D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053800 -0.000117210 0.000023917 2 7 0.000113003 0.000208092 -0.000033392 3 8 0.000165792 -0.000011791 0.000075717 4 16 -0.000017924 -0.000051261 0.000009750 5 6 -0.000306213 0.000058288 -0.000061317 6 1 -0.000026507 0.000012812 -0.000003525 7 1 -0.000042616 0.000000421 -0.000008352 8 1 -0.000022515 0.000015518 -0.000009711 9 1 0.000016155 -0.000039889 0.000002649 10 1 -0.000026462 0.000007066 -0.000032180 11 1 -0.000001785 0.000065237 -0.000014102 12 7 0.000097205 -0.000108892 0.000047228 13 1 -0.000025090 -0.000017944 -0.000000953 14 1 0.000023158 -0.000020446 0.000004271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306213 RMS 0.000076980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000305 Magnitude of corrector gradient = 0.0005061128 Magnitude of analytic gradient = 0.0004988886 Magnitude of difference = 0.0000937166 Angle between gradients (degrees)= 10.6696 Pt242 Step number 9 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 120 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13228 NET REACTION COORDINATE UP TO THIS POINT = 16.05249 # OF POINTS ALONG THE PATH = 242 # OF STEPS = 9 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.017604 -0.173544 -0.563738 2 7 0 3.013399 -0.019257 0.453883 3 8 0 1.579771 -0.191857 0.763731 4 16 0 -1.520369 0.221516 -0.706312 5 6 0 -2.124606 -1.320465 0.022338 6 1 0 -2.410545 -1.976866 -0.805136 7 1 0 -1.335169 -1.802065 0.604197 8 1 0 -2.995661 -1.135689 0.655104 9 1 0 2.008886 -1.128976 -1.083439 10 1 0 1.715899 0.691270 -1.152522 11 1 0 3.168275 0.984835 0.585001 12 7 0 -1.142905 1.096214 0.726033 13 1 0 -0.134391 1.173794 0.832865 14 1 0 -1.559054 2.020563 0.690649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432119 0.000000 3 O 1.397930 1.476850 0.000000 4 S 3.562815 4.686051 3.455831 0.000000 5 C 4.337835 5.317750 3.942819 1.809347 0.000000 6 H 4.787353 5.902248 4.644375 2.373828 1.094229 7 H 3.906051 4.702238 3.333931 2.417976 1.092570 8 H 5.248249 6.115203 4.673028 2.423209 1.092370 9 H 1.087666 2.145666 2.115271 3.797591 4.283126 10 H 1.088851 2.183779 2.114349 3.300485 4.491865 11 H 1.996369 1.024392 1.984917 4.922757 5.800482 12 N 3.642061 4.311984 3.012227 1.720228 2.701713 13 H 2.897740 3.387562 2.192745 2.279657 3.292299 14 H 4.379506 5.012409 3.840880 2.278062 3.453832 6 7 8 9 10 6 H 0.000000 7 H 1.781350 0.000000 8 H 1.783884 1.789939 0.000000 9 H 4.508629 3.805767 5.297930 0.000000 10 H 4.926171 4.314139 5.366944 1.844969 0.000000 11 H 6.467410 5.296054 6.518868 2.931906 2.283542 12 N 3.659946 2.907202 2.901572 4.261390 3.444664 13 H 4.217888 3.217125 3.681328 3.683559 2.756476 14 H 4.352224 3.830154 3.468001 5.079092 3.986178 11 12 13 14 11 H 0.000000 12 N 4.314924 0.000000 13 H 3.317340 1.017120 0.000000 14 H 4.840613 1.014324 1.663402 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2237121 1.1458591 1.0910473 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.7646354361 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.7599508153 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.017604 -0.173544 -0.563738 2 N 2 1.830 1.100 3.013399 -0.019257 0.453883 3 O 3 1.750 1.100 1.579771 -0.191857 0.763731 4 S 4 2.018 1.100 -1.520369 0.221516 -0.706312 5 C 5 1.925 1.100 -2.124606 -1.320465 0.022338 6 H 6 1.443 1.100 -2.410545 -1.976866 -0.805136 7 H 7 1.443 1.100 -1.335169 -1.802065 0.604197 8 H 8 1.443 1.100 -2.995661 -1.135689 0.655104 9 H 9 1.443 1.100 2.008886 -1.128976 -1.083439 10 H 10 1.443 1.100 1.715899 0.691270 -1.152522 11 H 11 1.443 1.100 3.168275 0.984835 0.585001 12 N 12 1.830 1.100 -1.142905 1.096214 0.726033 13 H 13 1.443 1.100 -0.134391 1.173794 0.832865 14 H 14 1.443 1.100 -1.559054 2.020563 0.690649 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725985647 A.U. after 10 cycles Convg = 0.8967D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115180 -0.000079380 0.000067250 2 7 0.000008075 0.000289443 -0.000108801 3 8 0.000202962 0.000017054 0.000005826 4 16 -0.000028323 -0.000068622 0.000016853 5 6 -0.000304203 0.000065928 -0.000049882 6 1 -0.000027746 0.000014415 -0.000006266 7 1 -0.000051685 0.000004956 -0.000011522 8 1 -0.000013896 0.000015235 -0.000015314 9 1 0.000028261 0.000050530 0.000046131 10 1 0.000016823 -0.000089698 0.000043436 11 1 -0.000039992 -0.000073153 -0.000032972 12 7 0.000075516 -0.000115083 0.000038231 13 1 0.000000447 -0.000022323 0.000004579 14 1 0.000018581 -0.000009301 0.000002451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304203 RMS 0.000086748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt243 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.017910 -0.173181 -0.563741 2 7 0 3.013387 -0.019539 0.454022 3 8 0 1.579723 -0.191759 0.763555 4 16 0 -1.520358 0.221412 -0.706306 5 6 0 -2.124956 -1.320368 0.022379 6 1 0 -2.410963 -1.976743 -0.805085 7 1 0 -1.335682 -1.802082 0.604305 8 1 0 -2.995989 -1.135379 0.655079 9 1 0 2.009088 -1.128343 -1.083718 10 1 0 1.716590 0.691786 -1.152260 11 1 0 3.168482 0.984343 0.585489 12 7 0 -1.142858 1.096153 0.726004 13 1 0 -0.134338 1.173469 0.832940 14 1 0 -1.558732 2.020614 0.690431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431930 0.000000 3 O 1.397880 1.476774 0.000000 4 S 3.563056 4.686071 3.455677 0.000000 5 C 4.338537 5.317992 3.943063 1.809311 0.000000 6 H 4.788110 5.902506 4.644607 2.373778 1.094223 7 H 3.906946 4.702600 3.334379 2.417920 1.092539 8 H 5.248860 6.115401 4.673257 2.423167 1.092350 9 H 1.087561 2.145392 2.115174 3.797534 4.283765 10 H 1.088722 2.183531 2.114174 3.301205 4.492884 11 H 1.996098 1.024264 1.984711 4.923009 5.800799 12 N 3.642129 4.311973 3.012072 1.720230 2.701699 13 H 2.897646 3.387479 2.192411 2.279636 3.292232 14 H 4.379275 5.012223 3.840552 2.278042 3.453848 6 7 8 9 10 6 H 0.000000 7 H 1.781325 0.000000 8 H 1.783879 1.789886 0.000000 9 H 4.509354 3.806682 5.298515 0.000000 10 H 4.927298 4.315236 5.367812 1.844755 0.000000 11 H 6.467761 5.296415 6.519108 2.931533 2.283276 12 N 3.659920 2.907192 2.901528 4.261249 3.444972 13 H 4.217817 3.217050 3.681231 3.683231 2.756623 14 H 4.352210 3.830167 3.468034 5.078668 3.986104 11 12 13 14 11 H 0.000000 12 N 4.315078 0.000000 13 H 3.317471 1.017116 0.000000 14 H 4.840601 1.014320 1.663388 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2244748 1.1457692 1.0909973 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.7693503109 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.7646664940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.017910 -0.173181 -0.563741 2 N 2 1.830 1.100 3.013387 -0.019539 0.454022 3 O 3 1.750 1.100 1.579723 -0.191759 0.763555 4 S 4 2.018 1.100 -1.520358 0.221412 -0.706306 5 C 5 1.925 1.100 -2.124956 -1.320368 0.022379 6 H 6 1.443 1.100 -2.410963 -1.976743 -0.805085 7 H 7 1.443 1.100 -1.335682 -1.802082 0.604305 8 H 8 1.443 1.100 -2.995989 -1.135379 0.655079 9 H 9 1.443 1.100 2.009088 -1.128343 -1.083718 10 H 10 1.443 1.100 1.716590 0.691786 -1.152260 11 H 11 1.443 1.100 3.168482 0.984343 0.585489 12 N 12 1.830 1.100 -1.142858 1.096153 0.726004 13 H 13 1.443 1.100 -0.134338 1.173469 0.832940 14 H 14 1.443 1.100 -1.558732 2.020614 0.690431 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725985776 A.U. after 8 cycles Convg = 0.5859D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069774 -0.000105853 0.000018080 2 7 0.000097122 0.000236015 -0.000039085 3 8 0.000159539 -0.000006584 0.000052835 4 16 -0.000022891 -0.000056937 0.000007553 5 6 -0.000309582 0.000066588 -0.000057929 6 1 -0.000030234 0.000010744 -0.000007380 7 1 -0.000036637 -0.000006007 -0.000001391 8 1 -0.000026171 0.000016539 -0.000009905 9 1 0.000018123 -0.000016272 0.000011961 10 1 -0.000006448 -0.000017833 -0.000008033 11 1 -0.000006667 0.000023324 -0.000014393 12 7 0.000073537 -0.000118905 0.000038740 13 1 0.000004843 -0.000019714 0.000005156 14 1 0.000015692 -0.000005104 0.000003792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309582 RMS 0.000076540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000019 Magnitude of corrector gradient = 0.0004968016 Magnitude of analytic gradient = 0.0004960383 Magnitude of difference = 0.0000075115 Angle between gradients (degrees)= 0.8625 Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000367653 Current lowest Hessian eigenvalue = 0.0000013328 Pt243 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.018074 -0.172957 -0.563792 2 7 0 3.013414 -0.019758 0.454171 3 8 0 1.579667 -0.191772 0.763427 4 16 0 -1.520351 0.221386 -0.706308 5 6 0 -2.125188 -1.320303 0.022360 6 1 0 -2.411243 -1.976648 -0.805111 7 1 0 -1.336001 -1.802118 0.604322 8 1 0 -2.996220 -1.135196 0.655024 9 1 0 2.009149 -1.127988 -1.084005 10 1 0 1.717029 0.692218 -1.152148 11 1 0 3.168684 0.984062 0.585906 12 7 0 -1.142836 1.096106 0.726013 13 1 0 -0.134313 1.173308 0.832998 14 1 0 -1.558592 2.020618 0.690387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431928 0.000000 3 O 1.397878 1.476772 0.000000 4 S 3.563183 4.686138 3.455566 0.000000 5 C 4.338962 5.318186 3.943186 1.809307 0.000000 6 H 4.788568 5.902720 4.644723 2.373774 1.094223 7 H 3.907490 4.702846 3.334614 2.417914 1.092539 8 H 5.249244 6.115574 4.673387 2.423166 1.092349 9 H 1.087560 2.145392 2.115173 3.797477 4.284130 10 H 1.088723 2.183525 2.114174 3.301679 4.493589 11 H 1.996096 1.024264 1.984709 4.923266 5.801100 12 N 3.642179 4.312014 3.011986 1.720232 2.701699 13 H 2.897623 3.387492 2.192262 2.279632 3.292236 14 H 4.379186 5.012202 3.840401 2.278037 3.453845 6 7 8 9 10 6 H 0.000000 7 H 1.781322 0.000000 8 H 1.783882 1.789884 0.000000 9 H 4.509752 3.807221 5.298867 0.000000 10 H 4.928073 4.316004 5.368429 1.844756 0.000000 11 H 6.468100 5.296728 6.519362 2.931532 2.283267 12 N 3.659920 2.907202 2.901514 4.261193 3.445206 13 H 4.217824 3.217065 3.681220 3.683109 2.756759 14 H 4.352202 3.830178 3.468024 5.078480 3.986135 11 12 13 14 11 H 0.000000 12 N 4.315251 0.000000 13 H 3.317628 1.017116 0.000000 14 H 4.840713 1.014319 1.663383 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2247889 1.1457026 1.0909574 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.7676968366 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.7630134182 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.018074 -0.172957 -0.563792 2 N 2 1.830 1.100 3.013414 -0.019758 0.454171 3 O 3 1.750 1.100 1.579667 -0.191772 0.763427 4 S 4 2.018 1.100 -1.520351 0.221386 -0.706308 5 C 5 1.925 1.100 -2.125188 -1.320303 0.022360 6 H 6 1.443 1.100 -2.411243 -1.976648 -0.805111 7 H 7 1.443 1.100 -1.336001 -1.802118 0.604322 8 H 8 1.443 1.100 -2.996220 -1.135196 0.655024 9 H 9 1.443 1.100 2.009149 -1.127988 -1.084005 10 H 10 1.443 1.100 1.717029 0.692218 -1.152148 11 H 11 1.443 1.100 3.168684 0.984062 0.585906 12 N 12 1.830 1.100 -1.142836 1.096106 0.726013 13 H 13 1.443 1.100 -0.134313 1.173308 0.832998 14 H 14 1.443 1.100 -1.558592 2.020618 0.690387 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.725985787 A.U. after 7 cycles Convg = 0.6273D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068485 -0.000105662 0.000017155 2 7 0.000098423 0.000237205 -0.000038263 3 8 0.000160346 -0.000008282 0.000053325 4 16 -0.000021981 -0.000055435 0.000006769 5 6 -0.000307872 0.000065256 -0.000057392 6 1 -0.000030740 0.000010727 -0.000007435 7 1 -0.000036946 -0.000006232 -0.000001167 8 1 -0.000027124 0.000016745 -0.000009936 9 1 0.000017995 -0.000016522 0.000011930 10 1 -0.000007481 -0.000018184 -0.000008149 11 1 -0.000006428 0.000023376 -0.000014351 12 7 0.000072654 -0.000118664 0.000038234 13 1 0.000005611 -0.000019520 0.000005054 14 1 0.000015058 -0.000004806 0.000004226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307872 RMS 0.000076420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000017 Magnitude of corrector gradient = 0.0004949821 Magnitude of analytic gradient = 0.0004952550 Magnitude of difference = 0.0000052547 Angle between gradients (degrees)= 0.6073 Pt243 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 121 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13360 NET REACTION COORDINATE UP TO THIS POINT = 16.18609 # OF POINTS ALONG THE PATH = 243 # OF STEPS = 3 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020722 -0.177052 -0.563017 2 7 0 3.016462 -0.011969 0.452783 3 8 0 1.584272 -0.191956 0.764957 4 16 0 -1.520665 0.220614 -0.706210 5 6 0 -2.136790 -1.317832 0.020153 6 1 0 -2.424842 -1.971906 -0.808445 7 1 0 -1.352115 -1.804995 0.603864 8 1 0 -3.008317 -1.127781 0.650713 9 1 0 2.017365 -1.134861 -1.078250 10 1 0 1.713276 0.683158 -1.155371 11 1 0 3.165285 0.993551 0.579153 12 7 0 -1.140491 1.092247 0.727253 13 1 0 -0.131635 1.164601 0.835305 14 1 0 -1.551954 2.018737 0.692199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431992 0.000000 3 O 1.397936 1.476826 0.000000 4 S 3.566520 4.688591 3.460517 0.000000 5 C 4.350444 5.333708 3.958362 1.809428 0.000000 6 H 4.800497 5.919445 4.660129 2.373843 1.094240 7 H 3.922734 4.724641 3.354134 2.418222 1.092593 8 H 5.260062 6.130429 4.688356 2.423327 1.092376 9 H 1.087601 2.145494 2.115196 3.807018 4.300810 10 H 1.088746 2.183496 2.114267 3.297585 4.495422 11 H 1.996219 1.024299 1.984830 4.920134 5.810935 12 N 3.642689 4.309859 3.012462 1.720201 2.702051 13 H 2.896200 3.382477 2.188499 2.279646 3.293568 14 H 4.377336 5.005149 3.837756 2.278107 3.453458 6 7 8 9 10 6 H 0.000000 7 H 1.781352 0.000000 8 H 1.783853 1.789921 0.000000 9 H 4.528425 3.825178 5.314775 0.000000 10 H 4.928868 4.322319 5.369811 1.844888 0.000000 11 H 6.478339 5.314073 6.528286 2.931697 2.283253 12 N 3.660185 2.907580 2.902267 4.265197 3.443198 13 H 4.218813 3.218950 3.682986 3.683398 2.756496 14 H 4.351907 3.829970 3.467461 5.081310 3.982338 11 12 13 14 11 H 0.000000 12 N 4.309453 0.000000 13 H 3.311276 1.017203 0.000000 14 H 4.828678 1.014354 1.663531 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2371384 1.1423385 1.0881856 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.6393231313 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.6346492129 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.020722 -0.177052 -0.563017 2 N 2 1.830 1.100 3.016462 -0.011969 0.452783 3 O 3 1.750 1.100 1.584272 -0.191956 0.764957 4 S 4 2.018 1.100 -1.520665 0.220614 -0.706210 5 C 5 1.925 1.100 -2.136790 -1.317832 0.020153 6 H 6 1.443 1.100 -2.424842 -1.971906 -0.808445 7 H 7 1.443 1.100 -1.352115 -1.804995 0.603864 8 H 8 1.443 1.100 -3.008317 -1.127781 0.650713 9 H 9 1.443 1.100 2.017365 -1.134861 -1.078250 10 H 10 1.443 1.100 1.713276 0.683158 -1.155371 11 H 11 1.443 1.100 3.165285 0.993551 0.579153 12 N 12 1.830 1.100 -1.140491 1.092247 0.727253 13 H 13 1.443 1.100 -0.131635 1.164601 0.835305 14 H 14 1.443 1.100 -1.551954 2.018737 0.692199 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.726006690 A.U. after 10 cycles Convg = 0.7363D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117635 -0.000080165 0.000039214 2 7 0.000052294 0.000229041 -0.000050136 3 8 0.000180362 0.000002002 0.000027123 4 16 -0.000010341 -0.000092208 0.000030749 5 6 -0.000300882 0.000075613 -0.000045017 6 1 -0.000024591 0.000019231 -0.000002803 7 1 -0.000064135 0.000015084 -0.000020730 8 1 -0.000008266 0.000017038 -0.000017616 9 1 0.000022990 0.000012158 0.000022680 10 1 -0.000024917 -0.000042379 0.000000479 11 1 -0.000022920 -0.000008515 -0.000022152 12 7 0.000096231 -0.000092510 0.000039937 13 1 -0.000043046 -0.000019264 -0.000005075 14 1 0.000029586 -0.000035125 0.000003346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300882 RMS 0.000077997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt244 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.020809 -0.176927 -0.563041 2 7 0 3.016400 -0.011998 0.452826 3 8 0 1.584241 -0.192021 0.764883 4 16 0 -1.520595 0.220549 -0.706190 5 6 0 -2.136865 -1.317733 0.020182 6 1 0 -2.424901 -1.971808 -0.808401 7 1 0 -1.352299 -1.804892 0.603935 8 1 0 -3.008372 -1.127580 0.650690 9 1 0 2.017563 -1.134633 -1.078389 10 1 0 1.713135 0.683240 -1.155296 11 1 0 3.165171 0.993471 0.579337 12 7 0 -1.140530 1.092258 0.727237 13 1 0 -0.131736 1.164752 0.835227 14 1 0 -1.552084 2.018663 0.692150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431918 0.000000 3 O 1.397928 1.476775 0.000000 4 S 3.566514 4.688467 3.460387 0.000000 5 C 4.350613 5.333691 3.958338 1.809341 0.000000 6 H 4.800639 5.919401 4.660052 2.373741 1.094225 7 H 3.923003 4.724704 3.354180 2.418090 1.092536 8 H 5.260185 6.130379 4.688327 2.423232 1.092348 9 H 1.087563 2.145368 2.115168 3.807048 4.301122 10 H 1.088722 2.183554 2.114186 3.297392 4.495347 11 H 1.996103 1.024259 1.984731 4.919999 5.810843 12 N 3.642761 4.309843 3.012502 1.720186 2.701975 13 H 2.896326 3.382563 2.188689 2.279565 3.293565 14 H 4.377406 5.005188 3.837832 2.278061 3.453266 6 7 8 9 10 6 H 0.000000 7 H 1.781300 0.000000 8 H 1.783846 1.789837 0.000000 9 H 4.528713 3.825628 5.315053 0.000000 10 H 4.928789 4.322335 5.369663 1.844790 0.000000 11 H 6.478241 5.314035 6.528137 2.931533 2.283331 12 N 3.660095 2.907495 2.902133 4.265311 3.443055 13 H 4.218783 3.219014 3.682916 3.683556 2.756372 14 H 4.351703 3.829787 3.467180 5.081384 3.982219 11 12 13 14 11 H 0.000000 12 N 4.309372 0.000000 13 H 3.311255 1.017144 0.000000 14 H 4.828689 1.014315 1.663437 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2374830 1.1423521 1.0882086 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.6455870614 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.6409132576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.020809 -0.176927 -0.563041 2 N 2 1.830 1.100 3.016400 -0.011998 0.452826 3 O 3 1.750 1.100 1.584241 -0.192021 0.764883 4 S 4 2.018 1.100 -1.520595 0.220549 -0.706190 5 C 5 1.925 1.100 -2.136865 -1.317733 0.020182 6 H 6 1.443 1.100 -2.424901 -1.971808 -0.808401 7 H 7 1.443 1.100 -1.352299 -1.804892 0.603935 8 H 8 1.443 1.100 -3.008372 -1.127580 0.650690 9 H 9 1.443 1.100 2.017563 -1.134633 -1.078389 10 H 10 1.443 1.100 1.713135 0.683240 -1.155296 11 H 11 1.443 1.100 3.165171 0.993471 0.579337 12 N 12 1.830 1.100 -1.140530 1.092258 0.727237 13 H 13 1.443 1.100 -0.131736 1.164752 0.835227 14 H 14 1.443 1.100 -1.552084 2.018663 0.692150 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.726006726 A.U. after 7 cycles Convg = 0.7758D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074592 -0.000096011 0.000015640 2 7 0.000091206 0.000236137 -0.000035885 3 8 0.000157501 -0.000015057 0.000046351 4 16 -0.000006184 -0.000066680 0.000009513 5 6 -0.000313468 0.000071142 -0.000055021 6 1 -0.000030524 0.000010845 -0.000007092 7 1 -0.000037425 -0.000005946 -0.000000511 8 1 -0.000026552 0.000017658 -0.000010139 9 1 0.000019021 -0.000013743 0.000011294 10 1 -0.000009467 -0.000019758 -0.000006715 11 1 -0.000007807 0.000021229 -0.000013343 12 7 0.000068278 -0.000117718 0.000036824 13 1 0.000006896 -0.000018959 0.000005501 14 1 0.000013931 -0.000003137 0.000003581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313468 RMS 0.000076311 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000004 Magnitude of corrector gradient = 0.0004944584 Magnitude of analytic gradient = 0.0004945490 Magnitude of difference = 0.0000046307 Angle between gradients (degrees)= 0.5364 Pt244 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 122 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13386 NET REACTION COORDINATE UP TO THIS POINT = 16.31995 # OF POINTS ALONG THE PATH = 244 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023641 -0.180532 -0.562380 2 7 0 3.019306 -0.004256 0.451624 3 8 0 1.588697 -0.192530 0.766165 4 16 0 -1.520636 0.219590 -0.706062 5 6 0 -2.148799 -1.315050 0.018119 6 1 0 -2.438766 -1.966929 -0.811535 7 1 0 -1.369073 -1.807621 0.603907 8 1 0 -3.020875 -1.119577 0.646258 9 1 0 2.026238 -1.140676 -1.073292 10 1 0 1.709329 0.674852 -1.158188 11 1 0 3.161482 1.002811 0.573390 12 7 0 -1.138259 1.088469 0.728424 13 1 0 -0.129203 1.156088 0.837666 14 1 0 -1.545431 2.016843 0.693593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432000 0.000000 3 O 1.397981 1.476829 0.000000 4 S 3.569683 4.690566 3.464859 0.000000 5 C 4.362724 5.349338 3.973475 1.809461 0.000000 6 H 4.813145 5.936177 4.675263 2.373806 1.094236 7 H 3.939308 4.746913 3.373908 2.418383 1.092587 8 H 5.271598 6.145372 4.703397 2.423397 1.092375 9 H 1.087619 2.145461 2.115189 3.816477 4.318856 10 H 1.088789 2.183740 2.114246 3.293077 4.497617 11 H 1.996236 1.024317 1.984856 4.916570 5.820643 12 N 3.643370 4.307669 3.013084 1.720149 2.702337 13 H 2.895068 3.377652 2.185192 2.279519 3.294988 14 H 4.375408 4.998020 3.835278 2.278106 3.452800 6 7 8 9 10 6 H 0.000000 7 H 1.781319 0.000000 8 H 1.783821 1.789873 0.000000 9 H 4.548348 3.845250 5.332039 0.000000 10 H 4.930098 4.329459 5.371297 1.844934 0.000000 11 H 6.488462 5.331546 6.536923 2.931703 2.283564 12 N 3.660362 2.907941 2.902836 4.269579 3.440805 13 H 4.219855 3.221101 3.684705 3.684130 2.755943 14 H 4.351309 3.829578 3.466453 5.084154 3.977875 11 12 13 14 11 H 0.000000 12 N 4.303387 0.000000 13 H 3.304836 1.017202 0.000000 14 H 4.816403 1.014337 1.663537 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2503388 1.1390206 1.0854950 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.5202527409 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.5155883741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.023641 -0.180532 -0.562380 2 N 2 1.830 1.100 3.019306 -0.004256 0.451624 3 O 3 1.750 1.100 1.588697 -0.192530 0.766165 4 S 4 2.018 1.100 -1.520636 0.219590 -0.706062 5 C 5 1.925 1.100 -2.148799 -1.315050 0.018119 6 H 6 1.443 1.100 -2.438766 -1.966929 -0.811535 7 H 7 1.443 1.100 -1.369073 -1.807621 0.603907 8 H 8 1.443 1.100 -3.020875 -1.119577 0.646258 9 H 9 1.443 1.100 2.026238 -1.140676 -1.073292 10 H 10 1.443 1.100 1.709329 0.674852 -1.158188 11 H 11 1.443 1.100 3.161482 1.002811 0.573390 12 N 12 1.830 1.100 -1.138259 1.088469 0.728424 13 H 13 1.443 1.100 -0.129203 1.156088 0.837666 14 H 14 1.443 1.100 -1.545431 2.016843 0.693593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.726027730 A.U. after 10 cycles Convg = 0.7727D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106614 -0.000074144 0.000029664 2 7 0.000034786 0.000267251 -0.000067015 3 8 0.000179857 -0.000011108 0.000028430 4 16 0.000004421 -0.000106461 0.000031464 5 6 -0.000300914 0.000082545 -0.000040648 6 1 -0.000026575 0.000017635 -0.000005754 7 1 -0.000063243 0.000014109 -0.000017895 8 1 -0.000007721 0.000018282 -0.000020141 9 1 0.000023477 0.000022907 0.000025376 10 1 -0.000009878 -0.000058378 0.000017903 11 1 -0.000025520 -0.000030004 -0.000021567 12 7 0.000077423 -0.000099051 0.000036148 13 1 -0.000015548 -0.000020885 0.000000750 14 1 0.000022820 -0.000022698 0.000003284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300914 RMS 0.000080516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt245 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023633 -0.180422 -0.562391 2 7 0 3.019198 -0.004217 0.451587 3 8 0 1.588664 -0.192632 0.766137 4 16 0 -1.520540 0.219522 -0.706040 5 6 0 -2.148814 -1.314964 0.018143 6 1 0 -2.438746 -1.966847 -0.811509 7 1 0 -1.369202 -1.807520 0.603996 8 1 0 -3.020891 -1.119401 0.646201 9 1 0 2.026355 -1.140439 -1.073428 10 1 0 1.709104 0.674913 -1.158041 11 1 0 3.161278 1.002777 0.573504 12 7 0 -1.138288 1.088485 0.728417 13 1 0 -0.129264 1.156115 0.837704 14 1 0 -1.545460 2.016830 0.693507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431904 0.000000 3 O 1.397975 1.476776 0.000000 4 S 3.569559 4.690349 3.464726 0.000000 5 C 4.362742 5.349232 3.973395 1.809369 0.000000 6 H 4.813128 5.936032 4.675130 2.373697 1.094228 7 H 3.939446 4.746913 3.373889 2.418263 1.092534 8 H 5.271584 6.145257 4.703327 2.423288 1.092346 9 H 1.087566 2.145323 2.115162 3.816403 4.319030 10 H 1.088726 2.183682 2.114144 3.292763 4.497394 11 H 1.996110 1.024249 1.984748 4.916313 5.820432 12 N 3.643358 4.307589 3.013130 1.720139 2.702262 13 H 2.895092 3.377612 2.185295 2.279474 3.294919 14 H 4.375343 4.997925 3.835327 2.278084 3.452681 6 7 8 9 10 6 H 0.000000 7 H 1.781282 0.000000 8 H 1.783809 1.789795 0.000000 9 H 4.548481 3.845589 5.332191 0.000000 10 H 4.929872 4.329344 5.371006 1.844806 0.000000 11 H 6.488235 5.331411 6.536677 2.931520 2.283540 12 N 3.660275 2.907860 2.902708 4.269627 3.440554 13 H 4.219775 3.221056 3.684584 3.684193 2.755749 14 H 4.351174 3.829456 3.466278 5.084120 3.977583 11 12 13 14 11 H 0.000000 12 N 4.303210 0.000000 13 H 3.304690 1.017177 0.000000 14 H 4.816232 1.014313 1.663501 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2506328 1.1390773 1.0855554 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.5287782799 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.5241138572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.023633 -0.180422 -0.562391 2 N 2 1.830 1.100 3.019198 -0.004217 0.451587 3 O 3 1.750 1.100 1.588664 -0.192632 0.766137 4 S 4 2.018 1.100 -1.520540 0.219522 -0.706040 5 C 5 1.925 1.100 -2.148814 -1.314964 0.018143 6 H 6 1.443 1.100 -2.438746 -1.966847 -0.811509 7 H 7 1.443 1.100 -1.369202 -1.807520 0.603996 8 H 8 1.443 1.100 -3.020891 -1.119401 0.646201 9 H 9 1.443 1.100 2.026355 -1.140439 -1.073428 10 H 10 1.443 1.100 1.709104 0.674913 -1.158041 11 H 11 1.443 1.100 3.161278 1.002777 0.573504 12 N 12 1.830 1.100 -1.138288 1.088485 0.728417 13 H 13 1.443 1.100 -0.129264 1.156115 0.837704 14 H 14 1.443 1.100 -1.545460 2.016830 0.693507 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.726027766 A.U. after 7 cycles Convg = 0.6296D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071315 -0.000089286 0.000015134 2 7 0.000083853 0.000243918 -0.000038859 3 8 0.000155916 -0.000026521 0.000045542 4 16 0.000012915 -0.000077408 0.000011783 5 6 -0.000316510 0.000075076 -0.000052698 6 1 -0.000030281 0.000010841 -0.000006873 7 1 -0.000038317 -0.000005512 0.000000081 8 1 -0.000026453 0.000018453 -0.000010699 9 1 0.000019639 -0.000012681 0.000010470 10 1 -0.000011808 -0.000019853 -0.000006205 11 1 -0.000009784 0.000021558 -0.000012975 12 7 0.000069322 -0.000115907 0.000036613 13 1 0.000005417 -0.000019117 0.000005835 14 1 0.000014777 -0.000003560 0.000002851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316510 RMS 0.000077035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000011 Magnitude of corrector gradient = 0.0004988362 Magnitude of analytic gradient = 0.0004992414 Magnitude of difference = 0.0000053044 Angle between gradients (degrees)= 0.6072 Pt245 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 123 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13386 NET REACTION COORDINATE UP TO THIS POINT = 16.45381 # OF POINTS ALONG THE PATH = 245 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026247 -0.183806 -0.561762 2 7 0 3.021839 0.003786 0.450261 3 8 0 1.593004 -0.193492 0.767406 4 16 0 -1.520300 0.218429 -0.705880 5 6 0 -2.160707 -1.312180 0.016177 6 1 0 -2.452428 -1.961948 -0.814521 7 1 0 -1.386138 -1.810092 0.604288 8 1 0 -3.033433 -1.111132 0.641646 9 1 0 2.035169 -1.146046 -1.068655 10 1 0 1.704544 0.666706 -1.160628 11 1 0 3.156939 1.012329 0.567745 12 7 0 -1.136035 1.084768 0.729582 13 1 0 -0.126790 1.147422 0.840345 14 1 0 -1.538705 2.015098 0.694655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431986 0.000000 3 O 1.398027 1.476844 0.000000 4 S 3.572192 4.691882 3.468849 0.000000 5 C 4.374681 5.364605 3.988253 1.809490 0.000000 6 H 4.825371 5.952426 4.689930 2.373755 1.094238 7 H 3.955863 4.769081 3.393419 2.418561 1.092588 8 H 5.282849 6.160032 4.718242 2.423455 1.092375 9 H 1.087624 2.145399 2.115180 3.825540 4.337031 10 H 1.088808 2.183963 2.114165 3.287456 4.499003 11 H 1.996243 1.024311 1.984883 4.912123 5.829659 12 N 3.643745 4.305167 3.013808 1.720102 2.702639 13 H 2.893724 3.372526 2.181986 2.279410 3.296319 14 H 4.372944 4.990357 3.832853 2.278126 3.452246 6 7 8 9 10 6 H 0.000000 7 H 1.781306 0.000000 8 H 1.783782 1.789838 0.000000 9 H 4.568238 3.865881 5.349493 0.000000 10 H 4.930519 4.336100 5.371901 1.844950 0.000000 11 H 6.497843 5.348545 6.544865 2.931681 2.283895 12 N 3.660549 2.908343 2.903417 4.273958 3.437522 13 H 4.220824 3.223130 3.686343 3.684880 2.754771 14 H 4.350793 3.829298 3.465594 5.086714 3.972266 11 12 13 14 11 H 0.000000 12 N 4.296634 0.000000 13 H 3.297792 1.017237 0.000000 14 H 4.803199 1.014336 1.663608 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2636181 1.1359382 1.0830215 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.4128317037 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.4081757764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.026247 -0.183806 -0.561762 2 N 2 1.830 1.100 3.021839 0.003786 0.450261 3 O 3 1.750 1.100 1.593004 -0.193492 0.767406 4 S 4 2.018 1.100 -1.520300 0.218429 -0.705880 5 C 5 1.925 1.100 -2.160707 -1.312180 0.016177 6 H 6 1.443 1.100 -2.452428 -1.961948 -0.814521 7 H 7 1.443 1.100 -1.386138 -1.810092 0.604288 8 H 8 1.443 1.100 -3.033433 -1.111132 0.641646 9 H 9 1.443 1.100 2.035169 -1.146046 -1.068655 10 H 10 1.443 1.100 1.704544 0.666706 -1.160628 11 H 11 1.443 1.100 3.156939 1.012329 0.567745 12 N 12 1.830 1.100 -1.136035 1.084768 0.729582 13 H 13 1.443 1.100 -0.126790 1.147422 0.840345 14 H 14 1.443 1.100 -1.538705 2.015098 0.694655 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.726048948 A.U. after 10 cycles Convg = 0.7994D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088924 -0.000068893 0.000023653 2 7 0.000017729 0.000285531 -0.000074952 3 8 0.000182204 -0.000023929 0.000033044 4 16 0.000011797 -0.000118630 0.000032198 5 6 -0.000301146 0.000087626 -0.000038142 6 1 -0.000026141 0.000017071 -0.000005888 7 1 -0.000065133 0.000015053 -0.000018198 8 1 -0.000006934 0.000018814 -0.000020953 9 1 0.000023931 0.000025618 0.000024253 10 1 0.000012983 -0.000062019 0.000026476 11 1 -0.000028552 -0.000032127 -0.000021834 12 7 0.000082282 -0.000099271 0.000036163 13 1 -0.000016282 -0.000021474 0.000001565 14 1 0.000024339 -0.000023371 0.000002615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301146 RMS 0.000082508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt246 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026270 -0.183681 -0.561771 2 7 0 3.021726 0.003801 0.450259 3 8 0 1.592963 -0.193550 0.767371 4 16 0 -1.520242 0.218361 -0.705865 5 6 0 -2.160726 -1.312098 0.016195 6 1 0 -2.452407 -1.961878 -0.814498 7 1 0 -1.386260 -1.809983 0.604360 8 1 0 -3.033449 -1.110979 0.641593 9 1 0 2.035256 -1.145780 -1.068805 10 1 0 1.704638 0.666852 -1.160483 11 1 0 3.156763 1.012265 0.567869 12 7 0 -1.136022 1.084752 0.729571 13 1 0 -0.126801 1.147368 0.840358 14 1 0 -1.538642 2.015076 0.694578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431882 0.000000 3 O 1.398024 1.476778 0.000000 4 S 3.572134 4.691709 3.468737 0.000000 5 C 4.374735 5.364496 3.988182 1.809391 0.000000 6 H 4.825391 5.952280 4.689809 2.373642 1.094231 7 H 3.956017 4.769056 3.393404 2.418433 1.092532 8 H 5.282870 6.159910 4.718175 2.423341 1.092344 9 H 1.087566 2.145278 2.115161 3.825463 4.337182 10 H 1.088719 2.183769 2.114092 3.287503 4.499095 11 H 1.996093 1.024239 1.984757 4.911930 5.829468 12 N 3.643703 4.305036 3.013776 1.720097 2.702557 13 H 2.893678 3.372410 2.181967 2.279372 3.296221 14 H 4.372818 4.990178 3.832790 2.278105 3.452141 6 7 8 9 10 6 H 0.000000 7 H 1.781263 0.000000 8 H 1.783771 1.789755 0.000000 9 H 4.568348 3.866188 5.349620 0.000000 10 H 4.930614 4.336246 5.371930 1.844817 0.000000 11 H 6.497634 5.348408 6.544640 2.931491 2.283676 12 N 3.660461 2.908227 2.903309 4.273925 3.437484 13 H 4.220711 3.223020 3.686223 3.684823 2.754711 14 H 4.350682 3.829155 3.465468 5.086578 3.972131 11 12 13 14 11 H 0.000000 12 N 4.296441 0.000000 13 H 3.297620 1.017212 0.000000 14 H 4.802970 1.014312 1.663569 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2639970 1.1359826 1.0830746 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.4214683219 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.4168124672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.026270 -0.183681 -0.561771 2 N 2 1.830 1.100 3.021726 0.003801 0.450259 3 O 3 1.750 1.100 1.592963 -0.193550 0.767371 4 S 4 2.018 1.100 -1.520242 0.218361 -0.705865 5 C 5 1.925 1.100 -2.160726 -1.312098 0.016195 6 H 6 1.443 1.100 -2.452407 -1.961878 -0.814498 7 H 7 1.443 1.100 -1.386260 -1.809983 0.604360 8 H 8 1.443 1.100 -3.033449 -1.110979 0.641593 9 H 9 1.443 1.100 2.035256 -1.145780 -1.068805 10 H 10 1.443 1.100 1.704638 0.666852 -1.160483 11 H 11 1.443 1.100 3.156763 1.012265 0.567869 12 N 12 1.830 1.100 -1.136022 1.084752 0.729571 13 H 13 1.443 1.100 -0.126801 1.147368 0.840358 14 H 14 1.443 1.100 -1.538642 2.015076 0.694578 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00662 SCF Done: E(RwB97XD) = -663.726048983 A.U. after 7 cycles Convg = 0.6397D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070539 -0.000084928 0.000015364 2 7 0.000078668 0.000250317 -0.000037124 3 8 0.000150804 -0.000034533 0.000043197 4 16 0.000023271 -0.000086649 0.000012964 5 6 -0.000318632 0.000078209 -0.000050641 6 1 -0.000030118 0.000010869 -0.000006725 7 1 -0.000039043 -0.000005304 0.000000658 8 1 -0.000026465 0.000019067 -0.000011082 9 1 0.000020213 -0.000012724 0.000009527 10 1 -0.000011164 -0.000016145 -0.000007585 11 1 -0.000011007 0.000022108 -0.000012501 12 7 0.000072269 -0.000116252 0.000035711 13 1 0.000004805 -0.000019756 0.000005930 14 1 0.000015860 -0.000004279 0.000002307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318632 RMS 0.000077658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000002 Magnitude of corrector gradient = 0.0005022086 Magnitude of analytic gradient = 0.0005032816 Magnitude of difference = 0.0000064636 Angle between gradients (degrees)= 0.7264 Pt246 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 124 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13387 NET REACTION COORDINATE UP TO THIS POINT = 16.58768 # OF POINTS ALONG THE PATH = 246 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.028916 -0.186819 -0.561183 2 7 0 3.024157 0.011941 0.449013 3 8 0 1.597153 -0.194600 0.768526 4 16 0 -1.519869 0.217150 -0.705690 5 6 0 -2.172626 -1.309232 0.014303 6 1 0 -2.466006 -1.956961 -0.817406 7 1 0 -1.403345 -1.812415 0.604862 8 1 0 -3.046025 -1.102508 0.636976 9 1 0 2.044352 -1.150933 -1.064348 10 1 0 1.700127 0.658961 -1.162871 11 1 0 3.151978 1.021884 0.562464 12 7 0 -1.133713 1.081026 0.730702 13 1 0 -0.124298 1.138534 0.843059 14 1 0 -1.531688 2.013365 0.695523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431958 0.000000 3 O 1.398072 1.476850 0.000000 4 S 3.574626 4.692933 3.472561 0.000000 5 C 4.386793 5.379686 4.002810 1.809509 0.000000 6 H 4.837704 5.968440 4.704292 2.373692 1.094242 7 H 3.972737 4.791173 3.412785 2.418731 1.092587 8 H 5.294252 6.174498 4.732938 2.423510 1.092374 9 H 1.087625 2.145356 2.115180 3.834574 4.355623 10 H 1.088795 2.184000 2.114110 3.282162 4.500859 11 H 1.996200 1.024301 1.984887 4.907338 5.838321 12 N 3.643984 4.302345 3.014346 1.720064 2.702943 13 H 2.892195 3.367083 2.178577 2.279297 3.297581 14 H 4.370129 4.982186 3.830155 2.278141 3.451740 6 7 8 9 10 6 H 0.000000 7 H 1.781289 0.000000 8 H 1.783743 1.789803 0.000000 9 H 4.588463 3.887215 5.367382 0.000000 10 H 4.931436 4.343284 5.372912 1.844969 0.000000 11 H 6.506866 5.365260 6.552391 2.931635 2.283937 12 N 3.660739 2.908700 2.904056 4.278311 3.434298 13 H 4.221710 3.225027 3.687984 3.685500 2.753593 14 H 4.350333 3.829005 3.464868 5.089007 3.966443 11 12 13 14 11 H 0.000000 12 N 4.289400 0.000000 13 H 3.290338 1.017276 0.000000 14 H 4.789307 1.014336 1.663683 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2773307 1.1329435 1.0806422 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.3113963668 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.3067485994 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.028916 -0.186819 -0.561183 2 N 2 1.830 1.100 3.024157 0.011941 0.449013 3 O 3 1.750 1.100 1.597153 -0.194600 0.768526 4 S 4 2.018 1.100 -1.519869 0.217150 -0.705690 5 C 5 1.925 1.100 -2.172626 -1.309232 0.014303 6 H 6 1.443 1.100 -2.466006 -1.956961 -0.817406 7 H 7 1.443 1.100 -1.403345 -1.812415 0.604862 8 H 8 1.443 1.100 -3.046025 -1.102508 0.636976 9 H 9 1.443 1.100 2.044352 -1.150933 -1.064348 10 H 10 1.443 1.100 1.700127 0.658961 -1.162871 11 H 11 1.443 1.100 3.151978 1.021884 0.562464 12 N 12 1.830 1.100 -1.133713 1.081026 0.730702 13 H 13 1.443 1.100 -0.124298 1.138534 0.843059 14 H 14 1.443 1.100 -1.531688 2.013365 0.695523 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00663 SCF Done: E(RwB97XD) = -663.726070191 A.U. after 10 cycles Convg = 0.7953D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083867 -0.000066565 0.000018628 2 7 0.000013444 0.000290680 -0.000067722 3 8 0.000175439 -0.000030156 0.000031876 4 16 0.000004077 -0.000126158 0.000031489 5 6 -0.000303294 0.000089229 -0.000035774 6 1 -0.000025935 0.000017092 -0.000005781 7 1 -0.000066154 0.000016469 -0.000018964 8 1 -0.000006503 0.000018935 -0.000021506 9 1 0.000023444 0.000026272 0.000023574 10 1 0.000031241 -0.000057180 0.000026514 11 1 -0.000027983 -0.000030506 -0.000020851 12 7 0.000088350 -0.000100951 0.000034595 13 1 -0.000015856 -0.000022055 0.000001636 14 1 0.000025863 -0.000025107 0.000002285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303294 RMS 0.000082942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt247 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.029058 -0.186677 -0.561196 2 7 0 3.024082 0.011871 0.449108 3 8 0 1.597099 -0.194565 0.768447 4 16 0 -1.519892 0.217090 -0.705684 5 6 0 -2.172692 -1.309154 0.014310 6 1 0 -2.466047 -1.956887 -0.817395 7 1 0 -1.403488 -1.812303 0.604890 8 1 0 -3.046070 -1.102381 0.636939 9 1 0 2.044457 -1.150652 -1.064492 10 1 0 1.700686 0.659203 -1.162789 11 1 0 3.151948 1.021724 0.562664 12 7 0 -1.133647 1.080967 0.730681 13 1 0 -0.124247 1.138411 0.842991 14 1 0 -1.531556 2.013307 0.695495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431855 0.000000 3 O 1.398071 1.476779 0.000000 4 S 3.574766 4.692906 3.472485 0.000000 5 C 4.387010 5.379648 4.002793 1.809408 0.000000 6 H 4.837897 5.968379 4.704235 2.373577 1.094235 7 H 3.973007 4.791164 3.412821 2.418593 1.092529 8 H 5.294428 6.174430 4.732910 2.423398 1.092342 9 H 1.087563 2.145253 2.115159 3.834586 4.355833 10 H 1.088694 2.183719 2.114077 3.282763 4.501449 11 H 1.996040 1.024230 1.984757 4.907365 5.838276 12 N 3.643977 4.302204 3.014196 1.720062 2.702865 13 H 2.892113 3.366929 2.178397 2.279266 3.297485 14 H 4.370030 4.981996 3.829947 2.278120 3.451639 6 7 8 9 10 6 H 0.000000 7 H 1.781244 0.000000 8 H 1.783732 1.789719 0.000000 9 H 4.588650 3.887536 5.367557 0.000000 10 H 4.932027 4.343837 5.373443 1.844836 0.000000 11 H 6.506808 5.365210 6.552309 2.931449 2.283587 12 N 3.660654 2.908547 2.903990 4.278214 3.434611 13 H 4.221585 3.224881 3.687906 3.685319 2.753756 14 H 4.350236 3.828824 3.464779 5.088817 3.966636 11 12 13 14 11 H 0.000000 12 N 4.289296 0.000000 13 H 3.290236 1.017251 0.000000 14 H 4.789163 1.014311 1.663645 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2778549 1.1329355 1.0806518 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.3180353572 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.3133879551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.029058 -0.186677 -0.561196 2 N 2 1.830 1.100 3.024082 0.011871 0.449108 3 O 3 1.750 1.100 1.597099 -0.194565 0.768447 4 S 4 2.018 1.100 -1.519892 0.217090 -0.705684 5 C 5 1.925 1.100 -2.172692 -1.309154 0.014310 6 H 6 1.443 1.100 -2.466047 -1.956887 -0.817395 7 H 7 1.443 1.100 -1.403488 -1.812303 0.604890 8 H 8 1.443 1.100 -3.046070 -1.102381 0.636939 9 H 9 1.443 1.100 2.044457 -1.150652 -1.064492 10 H 10 1.443 1.100 1.700686 0.659203 -1.162789 11 H 11 1.443 1.100 3.151948 1.021724 0.562664 12 N 12 1.830 1.100 -1.133647 1.080967 0.730681 13 H 13 1.443 1.100 -0.124247 1.138411 0.842991 14 H 14 1.443 1.100 -1.531556 2.013307 0.695495 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00663 SCF Done: E(RwB97XD) = -663.726070238 A.U. after 7 cycles Convg = 0.8498D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079256 -0.000081387 0.000015280 2 7 0.000079615 0.000247349 -0.000025320 3 8 0.000141133 -0.000035365 0.000035924 4 16 0.000019384 -0.000092406 0.000012773 5 6 -0.000321212 0.000080299 -0.000049306 6 1 -0.000030075 0.000011035 -0.000006528 7 1 -0.000039330 -0.000005342 0.000001082 8 1 -0.000026629 0.000019390 -0.000011057 9 1 0.000020955 -0.000013606 0.000008728 10 1 -0.000011038 -0.000009372 -0.000011441 11 1 -0.000010304 0.000023776 -0.000011293 12 7 0.000076545 -0.000118781 0.000033742 13 1 0.000004966 -0.000020528 0.000005438 14 1 0.000016733 -0.000005062 0.000001979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321212 RMS 0.000077533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000009 Magnitude of corrector gradient = 0.0005012336 Magnitude of analytic gradient = 0.0005024720 Magnitude of difference = 0.0000158229 Angle between gradients (degrees)= 1.8010 Pt247 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 125 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13386 NET REACTION COORDINATE UP TO THIS POINT = 16.72154 # OF POINTS ALONG THE PATH = 247 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032089 -0.189571 -0.560659 2 7 0 3.026426 0.019945 0.448207 3 8 0 1.601121 -0.195598 0.769360 4 16 0 -1.519597 0.215800 -0.705518 5 6 0 -2.184697 -1.306215 0.012457 6 1 0 -2.479743 -1.951924 -0.820240 7 1 0 -1.420739 -1.814618 0.605443 8 1 0 -3.058706 -1.093778 0.632340 9 1 0 2.054041 -1.155389 -1.060295 10 1 0 1.697116 0.651720 -1.165153 11 1 0 3.147083 1.031181 0.557837 12 7 0 -1.131214 1.077151 0.731755 13 1 0 -0.121627 1.129363 0.845538 14 1 0 -1.524361 2.011527 0.696382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431926 0.000000 3 O 1.398113 1.476852 0.000000 4 S 3.577679 4.694227 3.476118 0.000000 5 C 4.399618 5.394847 4.017312 1.809524 0.000000 6 H 4.850763 5.984574 4.718576 2.373619 1.094246 7 H 3.990312 4.813275 3.432161 2.418882 1.092583 8 H 5.306320 6.188951 4.747578 2.423575 1.092372 9 H 1.087622 2.145348 2.115176 3.844076 4.374979 10 H 1.088757 2.183835 2.114120 3.278496 4.504303 11 H 1.996116 1.024293 1.984875 4.902939 5.847114 12 N 3.644366 4.299308 3.014458 1.720035 2.703267 13 H 2.890583 3.361386 2.174669 2.279187 3.298837 14 H 4.367302 4.973696 3.826927 2.278153 3.451263 6 7 8 9 10 6 H 0.000000 7 H 1.781268 0.000000 8 H 1.783704 1.789769 0.000000 9 H 4.609479 3.909394 5.386000 0.000000 10 H 4.933972 4.351879 5.375462 1.845003 0.000000 11 H 6.516071 5.381991 6.559941 2.931583 2.283657 12 N 3.660945 2.908970 2.904831 4.282701 3.432011 13 H 4.222542 3.226819 3.689749 3.685895 2.752971 14 H 4.349924 3.828628 3.464280 5.091192 3.961351 11 12 13 14 11 H 0.000000 12 N 4.282077 0.000000 13 H 3.282815 1.017319 0.000000 14 H 4.775213 1.014335 1.663768 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2918015 1.1298488 1.0781896 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.2072914335 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.2026524205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.032089 -0.189571 -0.560659 2 N 2 1.830 1.100 3.026426 0.019945 0.448207 3 O 3 1.750 1.100 1.601121 -0.195598 0.769360 4 S 4 2.018 1.100 -1.519597 0.215800 -0.705518 5 C 5 1.925 1.100 -2.184697 -1.306215 0.012457 6 H 6 1.443 1.100 -2.479743 -1.951924 -0.820240 7 H 7 1.443 1.100 -1.420739 -1.814618 0.605443 8 H 8 1.443 1.100 -3.058706 -1.093778 0.632340 9 H 9 1.443 1.100 2.054041 -1.155389 -1.060295 10 H 10 1.443 1.100 1.697116 0.651720 -1.165153 11 H 11 1.443 1.100 3.147083 1.031181 0.557837 12 N 12 1.830 1.100 -1.131214 1.077151 0.731755 13 H 13 1.443 1.100 -0.121627 1.129363 0.845538 14 H 14 1.443 1.100 -1.524361 2.011527 0.696382 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00663 SCF Done: E(RwB97XD) = -663.726091438 A.U. after 10 cycles Convg = 0.7583D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100254 -0.000063980 0.000015993 2 7 0.000018103 0.000280991 -0.000047069 3 8 0.000165781 -0.000026842 0.000022956 4 16 -0.000006361 -0.000127476 0.000029616 5 6 -0.000305836 0.000089660 -0.000034737 6 1 -0.000026290 0.000017543 -0.000005475 7 1 -0.000067063 0.000015789 -0.000018700 8 1 -0.000007233 0.000019128 -0.000020895 9 1 0.000024095 0.000026650 0.000023218 10 1 0.000024081 -0.000049611 0.000018027 11 1 -0.000024908 -0.000028510 -0.000018986 12 7 0.000092978 -0.000104949 0.000032445 13 1 -0.000014510 -0.000022098 0.000001422 14 1 0.000026909 -0.000026295 0.000002185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305836 RMS 0.000081851 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt248 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032291 -0.189422 -0.560681 2 7 0 3.026378 0.019814 0.448353 3 8 0 1.601060 -0.195507 0.769255 4 16 0 -1.519666 0.215752 -0.705515 5 6 0 -2.184779 -1.306144 0.012459 6 1 0 -2.479838 -1.951837 -0.820236 7 1 0 -1.420880 -1.814533 0.605426 8 1 0 -3.058744 -1.093667 0.632336 9 1 0 2.054168 -1.155117 -1.060421 10 1 0 1.697751 0.651967 -1.165126 11 1 0 3.147168 1.030950 0.558087 12 7 0 -1.131119 1.077072 0.731730 13 1 0 -0.121543 1.129230 0.845417 14 1 0 -1.524214 2.011443 0.696397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431830 0.000000 3 O 1.398115 1.476777 0.000000 4 S 3.577925 4.694286 3.476063 0.000000 5 C 4.399913 5.394842 4.017317 1.809428 0.000000 6 H 4.851060 5.984575 4.718570 2.373507 1.094239 7 H 3.990637 4.813274 3.432231 2.418757 1.092525 8 H 5.306561 6.188893 4.747548 2.423465 1.092341 9 H 1.087560 2.145240 2.115153 3.844156 4.375220 10 H 1.088672 2.183617 2.114093 3.279223 4.504991 11 H 1.995971 1.024221 1.984752 4.903120 5.847169 12 N 3.644379 4.299172 3.014244 1.720033 2.703196 13 H 2.890494 3.361230 2.174417 2.279162 3.298758 14 H 4.367239 4.973530 3.826653 2.278131 3.451160 6 7 8 9 10 6 H 0.000000 7 H 1.781223 0.000000 8 H 1.783691 1.789684 0.000000 9 H 4.609735 3.909711 5.386193 0.000000 10 H 4.934672 4.352509 5.376091 1.844870 0.000000 11 H 6.516133 5.382015 6.559943 2.931401 2.283397 12 N 3.660865 2.908830 2.904776 4.282584 3.432388 13 H 4.222431 3.226703 3.689691 3.685672 2.753161 14 H 4.349825 3.828452 3.464187 5.091005 3.961629 11 12 13 14 11 H 0.000000 12 N 4.282058 0.000000 13 H 3.282787 1.017295 0.000000 14 H 4.775176 1.014309 1.663729 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2923853 1.1298137 1.0781755 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.2126017149 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.2079631511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.032291 -0.189422 -0.560681 2 N 2 1.830 1.100 3.026378 0.019814 0.448353 3 O 3 1.750 1.100 1.601060 -0.195507 0.769255 4 S 4 2.018 1.100 -1.519666 0.215752 -0.705515 5 C 5 1.925 1.100 -2.184779 -1.306144 0.012459 6 H 6 1.443 1.100 -2.479838 -1.951837 -0.820236 7 H 7 1.443 1.100 -1.420880 -1.814533 0.605426 8 H 8 1.443 1.100 -3.058744 -1.093667 0.632336 9 H 9 1.443 1.100 2.054168 -1.155117 -1.060421 10 H 10 1.443 1.100 1.697751 0.651967 -1.165126 11 H 11 1.443 1.100 3.147168 1.030950 0.558087 12 N 12 1.830 1.100 -1.131119 1.077072 0.731730 13 H 13 1.443 1.100 -0.121543 1.129230 0.845417 14 H 14 1.443 1.100 -1.524214 2.011443 0.696397 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00663 SCF Done: E(RwB97XD) = -663.726091485 A.U. after 7 cycles Convg = 0.9461D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090176 -0.000075940 0.000012359 2 7 0.000081655 0.000241509 -0.000011743 3 8 0.000132584 -0.000034088 0.000027325 4 16 0.000010424 -0.000095653 0.000012141 5 6 -0.000324798 0.000082180 -0.000048807 6 1 -0.000030289 0.000011613 -0.000006223 7 1 -0.000039810 -0.000005426 0.000001087 8 1 -0.000026869 0.000019628 -0.000010666 9 1 0.000021997 -0.000013695 0.000008294 10 1 -0.000009913 -0.000006989 -0.000012597 11 1 -0.000009247 0.000026266 -0.000009837 12 7 0.000080989 -0.000122868 0.000031906 13 1 0.000005883 -0.000021213 0.000004925 14 1 0.000017217 -0.000005323 0.000001838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324798 RMS 0.000077469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000020 Magnitude of corrector gradient = 0.0005021520 Magnitude of analytic gradient = 0.0005020575 Magnitude of difference = 0.0000213207 Angle between gradients (degrees)= 2.4331 Pt248 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 126 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13384 NET REACTION COORDINATE UP TO THIS POINT = 16.85537 # OF POINTS ALONG THE PATH = 248 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.035767 -0.192101 -0.560202 2 7 0 3.028672 0.027744 0.447843 3 8 0 1.604916 -0.196483 0.769905 4 16 0 -1.519514 0.214422 -0.705359 5 6 0 -2.196879 -1.303139 0.010628 6 1 0 -2.493707 -1.946783 -0.823041 7 1 0 -1.438237 -1.816775 0.605912 8 1 0 -3.071370 -1.084966 0.627832 9 1 0 2.064263 -1.159492 -1.056446 10 1 0 1.695178 0.644844 -1.167530 11 1 0 3.142351 1.040168 0.553863 12 7 0 -1.128537 1.073150 0.732752 13 1 0 -0.118773 1.119977 0.847748 14 1 0 -1.516784 2.009568 0.697304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431903 0.000000 3 O 1.398155 1.476849 0.000000 4 S 3.581390 4.695819 3.479555 0.000000 5 C 4.413111 5.410064 4.031728 1.809544 0.000000 6 H 4.864580 6.000881 4.732836 2.373544 1.094252 7 H 4.008503 4.835340 3.451524 2.419049 1.092577 8 H 5.318974 6.203308 4.762062 2.423646 1.092371 9 H 1.087620 2.145344 2.115170 3.854136 4.395067 10 H 1.088726 2.183678 2.114150 3.276142 4.508968 11 H 1.996034 1.024287 1.984864 4.899028 5.856070 12 N 3.644916 4.296095 3.014152 1.720012 2.703621 13 H 2.888930 3.355489 2.170306 2.279089 3.300119 14 H 4.364549 4.964980 3.823211 2.278161 3.450809 6 7 8 9 10 6 H 0.000000 7 H 1.781243 0.000000 8 H 1.783663 1.789734 0.000000 9 H 4.631350 3.932297 5.405282 0.000000 10 H 4.937809 4.361531 5.379176 1.845045 0.000000 11 H 6.525556 5.398760 6.567494 2.931530 2.283371 12 N 3.661172 2.909239 2.905697 4.287178 3.430435 13 H 4.223371 3.228619 3.691607 3.686134 2.752729 14 H 4.349545 3.828240 3.463770 5.093376 3.956864 11 12 13 14 11 H 0.000000 12 N 4.274760 0.000000 13 H 3.275311 1.017369 0.000000 14 H 4.761076 1.014333 1.663863 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3069673 1.1266502 1.0756545 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.0995319501 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.0949021429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.035767 -0.192101 -0.560202 2 N 2 1.830 1.100 3.028672 0.027744 0.447843 3 O 3 1.750 1.100 1.604916 -0.196483 0.769905 4 S 4 2.018 1.100 -1.519514 0.214422 -0.705359 5 C 5 1.925 1.100 -2.196879 -1.303139 0.010628 6 H 6 1.443 1.100 -2.493707 -1.946783 -0.823041 7 H 7 1.443 1.100 -1.438237 -1.816775 0.605912 8 H 8 1.443 1.100 -3.071370 -1.084966 0.627832 9 H 9 1.443 1.100 2.064263 -1.159492 -1.056446 10 H 10 1.443 1.100 1.695178 0.644844 -1.167530 11 H 11 1.443 1.100 3.142351 1.040168 0.553863 12 N 12 1.830 1.100 -1.128537 1.073150 0.732752 13 H 13 1.443 1.100 -0.118773 1.119977 0.847748 14 H 14 1.443 1.100 -1.516784 2.009568 0.697304 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00663 SCF Done: E(RwB97XD) = -663.726112810 A.U. after 10 cycles Convg = 0.7198D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118202 -0.000061106 0.000015511 2 7 0.000021516 0.000274990 -0.000031483 3 8 0.000159525 -0.000025188 0.000013311 4 16 -0.000012612 -0.000127523 0.000028795 5 6 -0.000311649 0.000091073 -0.000035102 6 1 -0.000026657 0.000018638 -0.000005075 7 1 -0.000066107 0.000015624 -0.000018684 8 1 -0.000008119 0.000019245 -0.000019897 9 1 0.000024336 0.000027449 0.000023620 10 1 0.000013402 -0.000045735 0.000012566 11 1 -0.000022854 -0.000028440 -0.000017628 12 7 0.000097975 -0.000109947 0.000030844 13 1 -0.000014121 -0.000022064 0.000000986 14 1 0.000027162 -0.000027016 0.000002234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311649 RMS 0.000082062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt249 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.035941 -0.191963 -0.560221 2 7 0 3.028629 0.027605 0.447967 3 8 0 1.604865 -0.196395 0.769816 4 16 0 -1.519584 0.214387 -0.705355 5 6 0 -2.196943 -1.303070 0.010626 6 1 0 -2.493816 -1.946680 -0.823044 7 1 0 -1.438336 -1.816704 0.605852 8 1 0 -3.071367 -1.084868 0.627861 9 1 0 2.064353 -1.159243 -1.056549 10 1 0 1.695651 0.645045 -1.167505 11 1 0 3.142461 1.039928 0.554088 12 7 0 -1.128440 1.073070 0.732731 13 1 0 -0.118688 1.119881 0.847615 14 1 0 -1.516675 2.009466 0.697354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431811 0.000000 3 O 1.398157 1.476776 0.000000 4 S 3.581612 4.695880 3.479519 0.000000 5 C 4.413358 5.410044 4.031730 1.809453 0.000000 6 H 4.864854 6.000889 4.732852 2.373434 1.094245 7 H 4.008753 4.835306 3.451573 2.418924 1.092519 8 H 5.319155 6.203218 4.762004 2.423542 1.092341 9 H 1.087557 2.145229 2.115140 3.854193 4.395247 10 H 1.088657 2.183532 2.114114 3.276704 4.509483 11 H 1.995902 1.024215 1.984751 4.899222 5.856128 12 N 3.644906 4.295965 3.013947 1.720006 2.703549 13 H 2.888834 3.355353 2.170085 2.279066 3.300059 14 H 4.364500 4.964852 3.822968 2.278136 3.450689 6 7 8 9 10 6 H 0.000000 7 H 1.781200 0.000000 8 H 1.783651 1.789653 0.000000 9 H 4.631575 3.932513 5.405404 0.000000 10 H 4.938353 4.361981 5.379628 1.844915 0.000000 11 H 6.525637 5.398771 6.567485 2.931352 2.283215 12 N 3.661090 2.909111 2.905625 4.287036 3.430684 13 H 4.223284 3.228537 3.691547 3.685908 2.752818 14 H 4.349426 3.828065 3.463639 5.093197 3.957067 11 12 13 14 11 H 0.000000 12 N 4.274764 0.000000 13 H 3.275309 1.017344 0.000000 14 H 4.761100 1.014305 1.663822 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3075326 1.1266203 1.0756441 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 297.1049177970 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 297.1002883335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.035941 -0.191963 -0.560221 2 N 2 1.830 1.100 3.028629 0.027605 0.447967 3 O 3 1.750 1.100 1.604865 -0.196395 0.769816 4 S 4 2.018 1.100 -1.519584 0.214387 -0.705355 5 C 5 1.925 1.100 -2.196943 -1.303070 0.010626 6 H 6 1.443 1.100 -2.493816 -1.946680 -0.823044 7 H 7 1.443 1.100 -1.438336 -1.816704 0.605852 8 H 8 1.443 1.100 -3.071367 -1.084868 0.627861 9 H 9 1.443 1.100 2.064353 -1.159243 -1.056549 10 H 10 1.443 1.100 1.695651 0.645045 -1.167505 11 H 11 1.443 1.100 3.142461 1.039928 0.554088 12 N 12 1.830 1.100 -1.128440 1.073070 0.732731 13 H 13 1.443 1.100 -0.118688 1.119881 0.847615 14 H 14 1.443 1.100 -1.516675 2.009466 0.697354 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00663 SCF Done: E(RwB97XD) = -663.726112847 A.U. after 7 cycles Convg = 0.9030D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098319 -0.000070229 0.000009790 2 7 0.000081025 0.000238947 -0.000002658 3 8 0.000128884 -0.000034230 0.000020535 4 16 0.000002586 -0.000097451 0.000011689 5 6 -0.000329025 0.000084607 -0.000049545 6 1 -0.000030739 0.000012411 -0.000005960 7 1 -0.000040059 -0.000005687 0.000001074 8 1 -0.000027185 0.000020030 -0.000010136 9 1 0.000023242 -0.000013289 0.000007911 10 1 -0.000007920 -0.000008247 -0.000011344 11 1 -0.000009293 0.000027520 -0.000008727 12 7 0.000085520 -0.000128001 0.000030785 13 1 0.000007362 -0.000021704 0.000004683 14 1 0.000017282 -0.000004677 0.000001901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329025 RMS 0.000078006 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000019 Magnitude of corrector gradient = 0.0005066179 Magnitude of analytic gradient = 0.0005055380 Magnitude of difference = 0.0000209791 Angle between gradients (degrees)= 2.3722 Pt249 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 127 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13385 NET REACTION COORDINATE UP TO THIS POINT = 16.98923 # OF POINTS ALONG THE PATH = 249 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039720 -0.194489 -0.559786 2 7 0 3.030858 0.035426 0.447732 3 8 0 1.608588 -0.197370 0.770278 4 16 0 -1.519547 0.213050 -0.705202 5 6 0 -2.209074 -1.299994 0.008800 6 1 0 -2.507838 -1.941496 -0.825836 7 1 0 -1.455700 -1.818893 0.606193 8 1 0 -3.083884 -1.076085 0.623489 9 1 0 2.074824 -1.163342 -1.052743 10 1 0 1.693696 0.638152 -1.169920 11 1 0 3.137632 1.048955 0.550309 12 7 0 -1.125710 1.069059 0.733722 13 1 0 -0.115773 1.110472 0.849765 14 1 0 -1.509044 2.007499 0.698321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431890 0.000000 3 O 1.398196 1.476849 0.000000 4 S 3.585472 4.697551 3.482917 0.000000 5 C 4.426926 5.425209 4.046007 1.809571 0.000000 6 H 4.878842 6.017254 4.747054 2.373466 1.094258 7 H 4.026928 4.857243 3.470752 2.419220 1.092569 8 H 5.331854 6.217429 4.776294 2.423725 1.092370 9 H 1.087619 2.145337 2.115156 3.864549 4.415578 10 H 1.088709 2.183593 2.114169 3.274386 4.514134 11 H 1.995965 1.024286 1.984864 4.895340 5.864986 12 N 3.645499 4.292697 3.013564 1.719989 2.703998 13 H 2.887197 3.349424 2.165685 2.279006 3.301435 14 H 4.361801 4.956065 3.819195 2.278165 3.450361 6 7 8 9 10 6 H 0.000000 7 H 1.781216 0.000000 8 H 1.783622 1.789706 0.000000 9 H 4.653795 3.955555 5.424909 0.000000 10 H 4.942253 4.371538 5.383326 1.845093 0.000000 11 H 6.535128 5.415383 6.574832 2.931483 2.283177 12 N 3.661412 2.909541 2.906586 4.291677 3.429079 13 H 4.224230 3.230466 3.693496 3.686255 2.752525 14 H 4.349161 3.827872 3.463266 5.095544 3.952592 11 12 13 14 11 H 0.000000 12 N 4.267333 0.000000 13 H 3.267737 1.017425 0.000000 14 H 4.746822 1.014331 1.663970 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3226398 1.1234218 1.0730970 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.9910505747 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.9864299305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.039720 -0.194489 -0.559786 2 N 2 1.830 1.100 3.030858 0.035426 0.447732 3 O 3 1.750 1.100 1.608588 -0.197370 0.770278 4 S 4 2.018 1.100 -1.519547 0.213050 -0.705202 5 C 5 1.925 1.100 -2.209074 -1.299994 0.008800 6 H 6 1.443 1.100 -2.507838 -1.941496 -0.825836 7 H 7 1.443 1.100 -1.455700 -1.818893 0.606193 8 H 8 1.443 1.100 -3.083884 -1.076085 0.623489 9 H 9 1.443 1.100 2.074824 -1.163342 -1.052743 10 H 10 1.443 1.100 1.693696 0.638152 -1.169920 11 H 11 1.443 1.100 3.137632 1.048955 0.550309 12 N 12 1.830 1.100 -1.125710 1.069059 0.733722 13 H 13 1.443 1.100 -0.115773 1.110472 0.849765 14 H 14 1.443 1.100 -1.509044 2.007499 0.698321 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00664 SCF Done: E(RwB97XD) = -663.726134423 A.U. after 10 cycles Convg = 0.6983D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129833 -0.000059020 0.000016407 2 7 0.000017672 0.000276850 -0.000025761 3 8 0.000160394 -0.000028061 0.000007361 4 16 -0.000017528 -0.000126943 0.000028017 5 6 -0.000316981 0.000094500 -0.000036829 6 1 -0.000027427 0.000019501 -0.000004890 7 1 -0.000064831 0.000015527 -0.000018064 8 1 -0.000008840 0.000019474 -0.000018876 9 1 0.000024981 0.000029369 0.000023849 10 1 0.000009547 -0.000045619 0.000011939 11 1 -0.000023095 -0.000031367 -0.000016773 12 7 0.000103673 -0.000114736 0.000030537 13 1 -0.000015136 -0.000021485 0.000000681 14 1 0.000027738 -0.000027992 0.000002404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316981 RMS 0.000083491 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt250 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039842 -0.194363 -0.559796 2 7 0 3.030811 0.035303 0.447809 3 8 0 1.608561 -0.197323 0.770223 4 16 0 -1.519605 0.213027 -0.705200 5 6 0 -2.209118 -1.299921 0.008796 6 1 0 -2.507942 -1.941383 -0.825838 7 1 0 -1.455765 -1.818816 0.606117 8 1 0 -3.083851 -1.075985 0.623535 9 1 0 2.074873 -1.163100 -1.052844 10 1 0 1.694006 0.638324 -1.169860 11 1 0 3.137715 1.048730 0.550495 12 7 0 -1.125623 1.068986 0.733706 13 1 0 -0.115703 1.110426 0.849636 14 1 0 -1.508982 2.007386 0.698395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431795 0.000000 3 O 1.398200 1.476774 0.000000 4 S 3.585634 4.697585 3.482913 0.000000 5 C 4.427100 5.425165 4.046006 1.809482 0.000000 6 H 4.879057 6.017247 4.747079 2.373361 1.094250 7 H 4.027092 4.857179 3.470773 2.419093 1.092514 8 H 5.331956 6.217309 4.776222 2.423623 1.092341 9 H 1.087554 2.145215 2.115123 3.864564 4.415696 10 H 1.088645 2.183469 2.114126 3.274765 4.514465 11 H 1.995834 1.024210 1.984752 4.895488 5.865000 12 N 3.645458 4.292573 3.013409 1.719982 2.703918 13 H 2.887100 3.349314 2.165549 2.278987 3.301389 14 H 4.361754 4.955969 3.819029 2.278138 3.450219 6 7 8 9 10 6 H 0.000000 7 H 1.781178 0.000000 8 H 1.783610 1.789627 0.000000 9 H 4.653971 3.955695 5.424966 0.000000 10 H 4.942632 4.371806 5.383589 1.844960 0.000000 11 H 6.535176 5.415347 6.574772 2.931300 2.283058 12 N 3.661326 2.909412 2.906492 4.291519 3.429189 13 H 4.224164 3.230407 3.693429 3.686051 2.752506 14 H 4.349021 3.827685 3.463089 5.095374 3.952700 11 12 13 14 11 H 0.000000 12 N 4.267321 0.000000 13 H 3.267724 1.017396 0.000000 14 H 4.746862 1.014300 1.663922 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3231588 1.1234028 1.0730962 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.9968728106 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.9922523867 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.039842 -0.194363 -0.559796 2 N 2 1.830 1.100 3.030811 0.035303 0.447809 3 O 3 1.750 1.100 1.608561 -0.197323 0.770223 4 S 4 2.018 1.100 -1.519605 0.213027 -0.705200 5 C 5 1.925 1.100 -2.209118 -1.299921 0.008796 6 H 6 1.443 1.100 -2.507942 -1.941383 -0.825838 7 H 7 1.443 1.100 -1.455765 -1.818816 0.606117 8 H 8 1.443 1.100 -3.083851 -1.075985 0.623535 9 H 9 1.443 1.100 2.074873 -1.163100 -1.052844 10 H 10 1.443 1.100 1.694006 0.638324 -1.169860 11 H 11 1.443 1.100 3.137715 1.048730 0.550495 12 N 12 1.830 1.100 -1.125623 1.068986 0.733706 13 H 13 1.443 1.100 -0.115703 1.110426 0.849636 14 H 14 1.443 1.100 -1.508982 2.007386 0.698395 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00664 SCF Done: E(RwB97XD) = -663.726134453 A.U. after 7 cycles Convg = 0.8685D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104401 -0.000066069 0.000008620 2 7 0.000078718 0.000239918 0.000002598 3 8 0.000129188 -0.000037760 0.000016141 4 16 -0.000003360 -0.000097462 0.000011380 5 6 -0.000333566 0.000087675 -0.000050304 6 1 -0.000031240 0.000013141 -0.000005821 7 1 -0.000040251 -0.000005759 0.000000956 8 1 -0.000027194 0.000020474 -0.000009777 9 1 0.000024498 -0.000012943 0.000007305 10 1 -0.000006673 -0.000009796 -0.000010129 11 1 -0.000010398 0.000027727 -0.000007989 12 7 0.000089830 -0.000133257 0.000030358 13 1 0.000008832 -0.000022189 0.000004584 14 1 0.000017217 -0.000003700 0.000002079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333566 RMS 0.000079035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000022 Magnitude of corrector gradient = 0.0005134691 Magnitude of analytic gradient = 0.0005122031 Magnitude of difference = 0.0000193205 Angle between gradients (degrees)= 2.1540 Pt250 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 128 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13387 NET REACTION COORDINATE UP TO THIS POINT = 17.12310 # OF POINTS ALONG THE PATH = 250 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043798 -0.196786 -0.559393 2 7 0 3.032956 0.043087 0.447734 3 8 0 1.612203 -0.198414 0.770568 4 16 0 -1.519654 0.211711 -0.705047 5 6 0 -2.221216 -1.296763 0.006972 6 1 0 -2.522052 -1.936057 -0.828620 7 1 0 -1.473055 -1.820926 0.606300 8 1 0 -3.096193 -1.067129 0.619309 9 1 0 2.085653 -1.166966 -1.049204 10 1 0 1.692318 0.631567 -1.172227 11 1 0 3.132744 1.057653 0.547042 12 7 0 -1.122766 1.064909 0.734683 13 1 0 -0.112669 1.100905 0.851652 14 1 0 -1.501186 2.005345 0.699438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431879 0.000000 3 O 1.398240 1.476850 0.000000 4 S 3.589746 4.699319 3.486283 0.000000 5 C 4.440840 5.440201 4.060117 1.809600 0.000000 6 H 4.893316 6.033590 4.761184 2.373390 1.094264 7 H 4.045359 4.878916 3.489748 2.419384 1.092560 8 H 5.344749 6.231251 4.790254 2.423804 1.092370 9 H 1.087620 2.145329 2.115140 3.875233 4.436380 10 H 1.088702 2.183550 2.114176 3.272813 4.519371 11 H 1.995900 1.024287 1.984871 4.891641 5.873656 12 N 3.646044 4.289113 3.012860 1.719969 2.704376 13 H 2.885377 3.343215 2.161015 2.278944 3.302766 14 H 4.359008 4.946944 3.815075 2.278167 3.449908 6 7 8 9 10 6 H 0.000000 7 H 1.781192 0.000000 8 H 1.783583 1.789681 0.000000 9 H 4.676655 3.979039 5.444761 0.000000 10 H 4.946886 4.381492 5.387486 1.845148 0.000000 11 H 6.544575 5.431677 6.581761 2.931438 2.283037 12 N 3.661655 2.909851 2.907458 4.296216 3.427651 13 H 4.225113 3.232328 3.695372 3.686341 2.752152 14 H 4.348767 3.827508 3.462739 5.097717 3.948274 11 12 13 14 11 H 0.000000 12 N 4.259651 0.000000 13 H 3.259963 1.017484 0.000000 14 H 4.732299 1.014329 1.664080 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3386380 1.1202031 1.0705510 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.8832746683 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.8786628416 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.043798 -0.196786 -0.559393 2 N 2 1.830 1.100 3.032956 0.043087 0.447734 3 O 3 1.750 1.100 1.612203 -0.198414 0.770568 4 S 4 2.018 1.100 -1.519654 0.211711 -0.705047 5 C 5 1.925 1.100 -2.221216 -1.296763 0.006972 6 H 6 1.443 1.100 -2.522052 -1.936057 -0.828620 7 H 7 1.443 1.100 -1.473055 -1.820926 0.606300 8 H 8 1.443 1.100 -3.096193 -1.067129 0.619309 9 H 9 1.443 1.100 2.085653 -1.166966 -1.049204 10 H 10 1.443 1.100 1.692318 0.631567 -1.172227 11 H 11 1.443 1.100 3.132744 1.057653 0.547042 12 N 12 1.830 1.100 -1.122766 1.064909 0.734683 13 H 13 1.443 1.100 -0.112669 1.100905 0.851652 14 H 14 1.443 1.100 -1.501186 2.005345 0.699438 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.726156355 A.U. after 10 cycles Convg = 0.6912D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136737 -0.000056404 0.000016660 2 7 0.000011237 0.000283619 -0.000025091 3 8 0.000165184 -0.000035053 0.000002908 4 16 -0.000018654 -0.000124739 0.000027984 5 6 -0.000323700 0.000098651 -0.000038418 6 1 -0.000028020 0.000020396 -0.000004715 7 1 -0.000063315 0.000014812 -0.000017212 8 1 -0.000009489 0.000019803 -0.000018109 9 1 0.000026145 0.000032634 0.000024380 10 1 0.000008643 -0.000048755 0.000013506 11 1 -0.000023994 -0.000036694 -0.000015890 12 7 0.000108915 -0.000119070 0.000030860 13 1 -0.000018250 -0.000020011 0.000000465 14 1 0.000028560 -0.000029189 0.000002672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323700 RMS 0.000085588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt251 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043879 -0.196661 -0.559400 2 7 0 3.032908 0.042973 0.447766 3 8 0 1.612202 -0.198409 0.770538 4 16 0 -1.519690 0.211693 -0.705043 5 6 0 -2.221258 -1.296682 0.006968 6 1 0 -2.522158 -1.935933 -0.828624 7 1 0 -1.473123 -1.820850 0.606232 8 1 0 -3.096161 -1.067011 0.619349 9 1 0 2.085673 -1.166711 -1.049320 10 1 0 1.692510 0.631729 -1.172129 11 1 0 3.132808 1.057431 0.547207 12 7 0 -1.122707 1.064850 0.734673 13 1 0 -0.112636 1.100939 0.851538 14 1 0 -1.501205 2.005221 0.699528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431777 0.000000 3 O 1.398242 1.476771 0.000000 4 S 3.589845 4.699317 3.486297 0.000000 5 C 4.440970 5.440151 4.060131 1.809517 0.000000 6 H 4.893490 6.033573 4.761223 2.373291 1.094256 7 H 4.045490 4.878859 3.489777 2.419264 1.092509 8 H 5.344808 6.231131 4.790199 2.423708 1.092343 9 H 1.087550 2.145194 2.115104 3.875198 4.436473 10 H 1.088636 2.183428 2.114127 3.273046 4.519582 11 H 1.995768 1.024203 1.984754 4.891741 5.873647 12 N 3.645998 4.289019 3.012779 1.719958 2.704293 13 H 2.885320 3.343168 2.161003 2.278925 3.302752 14 H 4.358992 4.946917 3.815014 2.278136 3.449736 6 7 8 9 10 6 H 0.000000 7 H 1.781159 0.000000 8 H 1.783572 1.789608 0.000000 9 H 4.676806 3.979168 5.444795 0.000000 10 H 4.947152 4.381660 5.387623 1.845006 0.000000 11 H 6.544599 5.431628 6.581679 2.931245 2.282936 12 N 3.661565 2.909734 2.907345 4.296067 3.427672 13 H 4.225083 3.232329 3.695313 3.686199 2.752080 14 H 4.348596 3.827311 3.462502 5.097579 3.948341 11 12 13 14 11 H 0.000000 12 N 4.259648 0.000000 13 H 3.259972 1.017449 0.000000 14 H 4.732397 1.014295 1.664018 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3391053 1.1201906 1.0705557 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.8893318719 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.8847202080 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.043879 -0.196661 -0.559400 2 N 2 1.830 1.100 3.032908 0.042973 0.447766 3 O 3 1.750 1.100 1.612202 -0.198409 0.770538 4 S 4 2.018 1.100 -1.519690 0.211693 -0.705043 5 C 5 1.925 1.100 -2.221258 -1.296682 0.006968 6 H 6 1.443 1.100 -2.522158 -1.935933 -0.828624 7 H 7 1.443 1.100 -1.473123 -1.820850 0.606232 8 H 8 1.443 1.100 -3.096161 -1.067011 0.619349 9 H 9 1.443 1.100 2.085673 -1.166711 -1.049320 10 H 10 1.443 1.100 1.692510 0.631729 -1.172129 11 H 11 1.443 1.100 3.132808 1.057431 0.547207 12 N 12 1.830 1.100 -1.122707 1.064850 0.734673 13 H 13 1.443 1.100 -0.112636 1.100939 0.851538 14 H 14 1.443 1.100 -1.501205 2.005221 0.699528 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.726156382 A.U. after 7 cycles Convg = 0.8812D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108635 -0.000063158 0.000007437 2 7 0.000076670 0.000242357 0.000005458 3 8 0.000131534 -0.000044982 0.000013354 4 16 -0.000006459 -0.000098323 0.000012664 5 6 -0.000338055 0.000092474 -0.000051317 6 1 -0.000031695 0.000013858 -0.000005773 7 1 -0.000041052 -0.000005293 0.000000388 8 1 -0.000026622 0.000020995 -0.000009824 9 1 0.000025730 -0.000012790 0.000006532 10 1 -0.000006485 -0.000011076 -0.000009355 11 1 -0.000011787 0.000028610 -0.000007354 12 7 0.000092011 -0.000138393 0.000030708 13 1 0.000010984 -0.000022531 0.000004768 14 1 0.000016590 -0.000001748 0.000002313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338055 RMS 0.000080348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000032 Magnitude of corrector gradient = 0.0005218931 Magnitude of analytic gradient = 0.0005207178 Magnitude of difference = 0.0000200421 Angle between gradients (degrees)= 2.1991 Pt251 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 129 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13388 NET REACTION COORDINATE UP TO THIS POINT = 17.25698 # OF POINTS ALONG THE PATH = 251 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.047925 -0.199010 -0.559029 2 7 0 3.034960 0.050769 0.447760 3 8 0 1.615806 -0.199715 0.770809 4 16 0 -1.519775 0.210410 -0.704880 5 6 0 -2.233297 -1.293423 0.005144 6 1 0 -2.536297 -1.930450 -0.831402 7 1 0 -1.490328 -1.822856 0.606281 8 1 0 -3.108320 -1.058062 0.615238 9 1 0 2.096729 -1.170367 -1.045867 10 1 0 1.690839 0.625048 -1.174404 11 1 0 3.127597 1.066309 0.544006 12 7 0 -1.119789 1.060744 0.735660 13 1 0 -0.109559 1.091386 0.853501 14 1 0 -1.493335 2.003133 0.700635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431870 0.000000 3 O 1.398283 1.476855 0.000000 4 S 3.594076 4.701029 3.489661 0.000000 5 C 4.454761 5.455024 4.074069 1.809630 0.000000 6 H 4.907867 6.049825 4.775195 2.373311 1.094268 7 H 4.063749 4.900391 3.508522 2.419542 1.092551 8 H 5.357587 6.244793 4.803991 2.423883 1.092372 9 H 1.087624 2.145314 2.115127 3.886118 4.457453 10 H 1.088701 2.183546 2.114171 3.271150 4.524457 11 H 1.995848 1.024288 1.984884 4.887775 5.881997 12 N 3.646590 4.285426 3.012221 1.719946 2.704747 13 H 2.883592 3.336991 2.156540 2.278899 3.304132 14 H 4.356226 4.937724 3.811065 2.278163 3.449425 6 7 8 9 10 6 H 0.000000 7 H 1.781169 0.000000 8 H 1.783547 1.789662 0.000000 9 H 4.699856 4.002788 5.464834 0.000000 10 H 4.951455 4.391230 5.391439 1.845205 0.000000 11 H 6.553778 5.447603 6.588223 2.931399 2.282962 12 N 3.661888 2.910187 2.908281 4.300893 3.426049 13 H 4.226044 3.234262 3.697224 3.686574 2.751600 14 H 4.348331 3.827153 3.462136 5.099992 3.943837 11 12 13 14 11 H 0.000000 12 N 4.251711 0.000000 13 H 3.252014 1.017541 0.000000 14 H 4.717539 1.014327 1.664177 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3548026 1.1170132 1.0680298 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.7764599269 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.7718565016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.047925 -0.199010 -0.559029 2 N 2 1.830 1.100 3.034960 0.050769 0.447760 3 O 3 1.750 1.100 1.615806 -0.199715 0.770809 4 S 4 2.018 1.100 -1.519775 0.210410 -0.704880 5 C 5 1.925 1.100 -2.233297 -1.293423 0.005144 6 H 6 1.443 1.100 -2.536297 -1.930450 -0.831402 7 H 7 1.443 1.100 -1.490328 -1.822856 0.606281 8 H 8 1.443 1.100 -3.108320 -1.058062 0.615238 9 H 9 1.443 1.100 2.096729 -1.170367 -1.045867 10 H 10 1.443 1.100 1.690839 0.625048 -1.174404 11 H 11 1.443 1.100 3.127597 1.066309 0.544006 12 N 12 1.830 1.100 -1.119789 1.060744 0.735660 13 H 13 1.443 1.100 -0.109559 1.091386 0.853501 14 H 14 1.443 1.100 -1.493335 2.003133 0.700635 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.726178619 A.U. after 10 cycles Convg = 0.6915D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138396 -0.000053762 0.000015890 2 7 0.000001875 0.000292720 -0.000027807 3 8 0.000175499 -0.000045527 0.000000251 4 16 -0.000014390 -0.000123049 0.000028111 5 6 -0.000330868 0.000103144 -0.000039503 6 1 -0.000029402 0.000020383 -0.000005187 7 1 -0.000061852 0.000014424 -0.000016167 8 1 -0.000009422 0.000020402 -0.000018089 9 1 0.000026689 0.000037824 0.000025438 10 1 0.000010248 -0.000052892 0.000016096 11 1 -0.000024806 -0.000043847 -0.000014740 12 7 0.000111789 -0.000120501 0.000032691 13 1 -0.000022744 -0.000019131 -0.000000266 14 1 0.000028988 -0.000030188 0.000003282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330868 RMS 0.000088009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt252 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.047968 -0.198860 -0.559031 2 7 0 3.034917 0.050640 0.447749 3 8 0 1.615841 -0.199740 0.770805 4 16 0 -1.519779 0.210388 -0.704876 5 6 0 -2.233363 -1.293333 0.005137 6 1 0 -2.536440 -1.930315 -0.831407 7 1 0 -1.490440 -1.822788 0.606230 8 1 0 -3.108315 -1.057900 0.615261 9 1 0 2.096686 -1.170057 -1.046018 10 1 0 1.690968 0.625252 -1.174252 11 1 0 3.127682 1.066054 0.544176 12 7 0 -1.119773 1.060699 0.735657 13 1 0 -0.109581 1.091493 0.853412 14 1 0 -1.493444 2.003001 0.700731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431756 0.000000 3 O 1.398284 1.476764 0.000000 4 S 3.594102 4.700991 3.489692 0.000000 5 C 4.454879 5.454992 4.074133 1.809557 0.000000 6 H 4.908046 6.049830 4.775291 2.373229 1.094261 7 H 4.063902 4.900378 3.508611 2.419435 1.092506 8 H 5.357627 6.244696 4.803986 2.423791 1.092347 9 H 1.087544 2.145162 2.115082 3.885979 4.457516 10 H 1.088626 2.183407 2.114119 3.271287 4.524632 11 H 1.995710 1.024192 1.984757 4.887861 5.882012 12 N 3.646545 4.285389 3.012229 1.719933 2.704665 13 H 2.883579 3.337036 2.156661 2.278874 3.304151 14 H 4.356235 4.937789 3.811119 2.278132 3.449224 6 7 8 9 10 6 H 0.000000 7 H 1.781145 0.000000 8 H 1.783535 1.789597 0.000000 9 H 4.699990 4.002931 5.464839 0.000000 10 H 4.951710 4.391397 5.391519 1.845044 0.000000 11 H 6.553833 5.447597 6.588164 2.931188 2.282860 12 N 3.661803 2.910094 2.908137 4.300727 3.426022 13 H 4.226060 3.234332 3.697163 3.686470 2.751505 14 H 4.348133 3.826957 3.461825 5.099849 3.943885 11 12 13 14 11 H 0.000000 12 N 4.251772 0.000000 13 H 3.252099 1.017497 0.000000 14 H 4.717752 1.014289 1.664101 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3552379 1.1169998 1.0680346 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.7825552287 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.7779519597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.047968 -0.198860 -0.559031 2 N 2 1.830 1.100 3.034917 0.050640 0.447749 3 O 3 1.750 1.100 1.615841 -0.199740 0.770805 4 S 4 2.018 1.100 -1.519779 0.210388 -0.704876 5 C 5 1.925 1.100 -2.233363 -1.293333 0.005137 6 H 6 1.443 1.100 -2.536440 -1.930315 -0.831407 7 H 7 1.443 1.100 -1.490440 -1.822788 0.606230 8 H 8 1.443 1.100 -3.108315 -1.057900 0.615261 9 H 9 1.443 1.100 2.096686 -1.170057 -1.046018 10 H 10 1.443 1.100 1.690968 0.625252 -1.174252 11 H 11 1.443 1.100 3.127682 1.066054 0.544176 12 N 12 1.830 1.100 -1.119773 1.060699 0.735657 13 H 13 1.443 1.100 -0.109581 1.091493 0.853412 14 H 14 1.443 1.100 -1.493444 2.003001 0.700731 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00665 SCF Done: E(RwB97XD) = -663.726178648 A.U. after 7 cycles Convg = 0.9922D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109761 -0.000059763 0.000006398 2 7 0.000076824 0.000242695 0.000006744 3 8 0.000135442 -0.000055196 0.000012930 4 16 -0.000005106 -0.000100391 0.000014325 5 6 -0.000343042 0.000097737 -0.000051911 6 1 -0.000031993 0.000014706 -0.000005712 7 1 -0.000042617 -0.000004064 -0.000000642 8 1 -0.000025030 0.000021521 -0.000010505 9 1 0.000026772 -0.000014298 0.000004752 10 1 -0.000007778 -0.000010375 -0.000009650 11 1 -0.000012929 0.000031727 -0.000006362 12 7 0.000091121 -0.000142101 0.000031834 13 1 0.000012945 -0.000022819 0.000005210 14 1 0.000015627 0.000000621 0.000002589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343042 RMS 0.000081577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000059 Magnitude of corrector gradient = 0.0005299858 Magnitude of analytic gradient = 0.0005286793 Magnitude of difference = 0.0000263116 Angle between gradients (degrees)= 2.8448 Pt252 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 130 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13388 NET REACTION COORDINATE UP TO THIS POINT = 17.39086 # OF POINTS ALONG THE PATH = 252 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.052011 -0.201108 -0.558688 2 7 0 3.036891 0.058459 0.447726 3 8 0 1.619474 -0.201345 0.771057 4 16 0 -1.519839 0.209132 -0.704701 5 6 0 -2.245354 -1.289953 0.003303 6 1 0 -2.550581 -1.924667 -0.834194 7 1 0 -1.507615 -1.824666 0.606196 8 1 0 -3.120333 -1.048802 0.611203 9 1 0 2.107923 -1.173440 -1.042815 10 1 0 1.689114 0.618699 -1.176342 11 1 0 3.122213 1.074897 0.541206 12 7 0 -1.116892 1.056603 0.736672 13 1 0 -0.106573 1.081974 0.855425 14 1 0 -1.485606 2.000899 0.701858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431863 0.000000 3 O 1.398324 1.476859 0.000000 4 S 3.598295 4.702614 3.493084 0.000000 5 C 4.468643 5.469720 4.087960 1.809668 0.000000 6 H 4.922440 6.065967 4.789158 2.373246 1.094270 7 H 4.082136 4.921769 3.527186 2.419697 1.092546 8 H 5.370324 6.258128 4.817625 2.423960 1.092375 9 H 1.087628 2.145290 2.115109 3.896984 4.478723 10 H 1.088703 2.183569 2.114163 3.269184 4.529299 11 H 1.995817 1.024288 1.984905 4.883695 5.890045 12 N 3.647155 4.281786 3.011862 1.719921 2.705102 13 H 2.881926 3.330941 2.152502 2.278852 3.305531 14 H 4.353452 4.928553 3.807386 2.278159 3.448898 6 7 8 9 10 6 H 0.000000 7 H 1.781152 0.000000 8 H 1.783516 1.789651 0.000000 9 H 4.723297 4.026841 5.485068 0.000000 10 H 4.955884 4.400744 5.395059 1.845262 0.000000 11 H 6.562751 5.463241 6.594269 2.931369 2.282951 12 N 3.662110 2.910567 2.908995 4.305705 3.424186 13 H 4.227042 3.236293 3.699000 3.687031 2.750853 14 H 4.347838 3.826824 3.461391 5.102329 3.939157 11 12 13 14 11 H 0.000000 12 N 4.243648 0.000000 13 H 3.244047 1.017591 0.000000 14 H 4.702689 1.014326 1.664253 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3710260 1.1138508 1.0655331 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.6700557464 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.6654602762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.052011 -0.201108 -0.558688 2 N 2 1.830 1.100 3.036891 0.058459 0.447726 3 O 3 1.750 1.100 1.619474 -0.201345 0.771057 4 S 4 2.018 1.100 -1.519839 0.209132 -0.704701 5 C 5 1.925 1.100 -2.245354 -1.289953 0.003303 6 H 6 1.443 1.100 -2.550581 -1.924667 -0.834194 7 H 7 1.443 1.100 -1.507615 -1.824666 0.606196 8 H 8 1.443 1.100 -3.120333 -1.048802 0.611203 9 H 9 1.443 1.100 2.107923 -1.173440 -1.042815 10 H 10 1.443 1.100 1.689114 0.618699 -1.176342 11 H 11 1.443 1.100 3.122213 1.074897 0.541206 12 N 12 1.830 1.100 -1.116892 1.056603 0.736672 13 H 13 1.443 1.100 -0.106573 1.081974 0.855425 14 H 14 1.443 1.100 -1.485606 2.000899 0.701858 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00666 SCF Done: E(RwB97XD) = -663.726201183 A.U. after 10 cycles Convg = 0.7000D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139580 -0.000049524 0.000015004 2 7 -0.000007044 0.000299809 -0.000032756 3 8 0.000187290 -0.000056776 -0.000000251 4 16 -0.000009243 -0.000125440 0.000029049 5 6 -0.000335396 0.000110407 -0.000040155 6 1 -0.000030776 0.000019988 -0.000006065 7 1 -0.000062604 0.000014233 -0.000015395 8 1 -0.000008270 0.000021087 -0.000019211 9 1 0.000026743 0.000042718 0.000025433 10 1 0.000012784 -0.000057257 0.000019678 11 1 -0.000026926 -0.000050169 -0.000013627 12 7 0.000111906 -0.000119207 0.000035122 13 1 -0.000027395 -0.000018230 -0.000000673 14 1 0.000029353 -0.000031638 0.000003847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335396 RMS 0.000090293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt253 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.052035 -0.200923 -0.558688 2 7 0 3.036857 0.058302 0.447688 3 8 0 1.619537 -0.201378 0.771071 4 16 0 -1.519816 0.209097 -0.704696 5 6 0 -2.245449 -1.289853 0.003294 6 1 0 -2.550754 -1.924525 -0.834201 7 1 0 -1.507796 -1.824608 0.606181 8 1 0 -3.120374 -1.048594 0.611187 9 1 0 2.107821 -1.173065 -1.043008 10 1 0 1.689237 0.618964 -1.176140 11 1 0 3.122333 1.074596 0.541396 12 7 0 -1.116919 1.056573 0.736671 13 1 0 -0.106650 1.082148 0.855357 14 1 0 -1.485801 2.000761 0.701949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431735 0.000000 3 O 1.398325 1.476755 0.000000 4 S 3.598271 4.702552 3.493124 0.000000 5 C 4.468776 5.469713 4.088078 1.809598 0.000000 6 H 4.922639 6.065990 4.789307 2.373173 1.094266 7 H 4.082360 4.921822 3.527361 2.419608 1.092506 8 H 5.370379 6.258070 4.817686 2.423866 1.092352 9 H 1.087537 2.145122 2.115060 3.896739 4.478766 10 H 1.088615 2.183400 2.114106 3.269292 4.529503 11 H 1.995663 1.024178 1.984756 4.883787 5.890098 12 N 3.647125 4.281811 3.011946 1.719907 2.705021 13 H 2.881963 3.331079 2.152734 2.278820 3.305581 14 H 4.353493 4.928715 3.807535 2.278128 3.448670 6 7 8 9 10 6 H 0.000000 7 H 1.781136 0.000000 8 H 1.783500 1.789590 0.000000 9 H 4.723411 4.027036 5.485060 0.000000 10 H 4.956186 4.400992 5.395150 1.845075 0.000000 11 H 6.562843 5.463302 6.594255 2.931135 2.282825 12 N 3.662031 2.910501 2.908833 4.305519 3.424158 13 H 4.227096 3.236438 3.698948 3.686957 2.750769 14 H 4.347614 3.826631 3.461016 5.102172 3.939219 11 12 13 14 11 H 0.000000 12 N 4.243785 0.000000 13 H 3.244219 1.017538 0.000000 14 H 4.703026 1.014283 1.664164 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3714589 1.1138315 1.0655334 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.6761580487 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.6715627823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.052035 -0.200923 -0.558688 2 N 2 1.830 1.100 3.036857 0.058302 0.447688 3 O 3 1.750 1.100 1.619537 -0.201378 0.771071 4 S 4 2.018 1.100 -1.519816 0.209097 -0.704696 5 C 5 1.925 1.100 -2.245449 -1.289853 0.003294 6 H 6 1.443 1.100 -2.550754 -1.924525 -0.834201 7 H 7 1.443 1.100 -1.507796 -1.824608 0.606181 8 H 8 1.443 1.100 -3.120374 -1.048594 0.611187 9 H 9 1.443 1.100 2.107821 -1.173065 -1.043008 10 H 10 1.443 1.100 1.689237 0.618964 -1.176140 11 H 11 1.443 1.100 3.122333 1.074596 0.541396 12 N 12 1.830 1.100 -1.116919 1.056573 0.736671 13 H 13 1.443 1.100 -0.106650 1.082148 0.855357 14 H 14 1.443 1.100 -1.485801 2.000761 0.701949 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00666 SCF Done: E(RwB97XD) = -663.726201219 A.U. after 8 cycles Convg = 0.4113D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109036 -0.000055868 0.000005464 2 7 0.000079051 0.000242620 0.000007480 3 8 0.000139706 -0.000067649 0.000013867 4 16 -0.000000480 -0.000104330 0.000016378 5 6 -0.000348038 0.000103517 -0.000051803 6 1 -0.000032061 0.000015328 -0.000005770 7 1 -0.000045144 -0.000002126 -0.000002128 8 1 -0.000022866 0.000022129 -0.000011802 9 1 0.000027628 -0.000016771 0.000002445 10 1 -0.000009931 -0.000008118 -0.000010775 11 1 -0.000013746 0.000035583 -0.000005218 12 7 0.000087275 -0.000144513 0.000033206 13 1 0.000015186 -0.000023041 0.000005943 14 1 0.000014385 0.000003239 0.000002714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348038 RMS 0.000082824 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000098 Magnitude of corrector gradient = 0.0005382929 Magnitude of analytic gradient = 0.0005367608 Magnitude of difference = 0.0000361846 Angle between gradients (degrees)= 3.8542 Pt253 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 131 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13387 NET REACTION COORDINATE UP TO THIS POINT = 17.52473 # OF POINTS ALONG THE PATH = 253 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056029 -0.203041 -0.558369 2 7 0 3.038762 0.066146 0.447611 3 8 0 1.623235 -0.203324 0.771334 4 16 0 -1.519802 0.207847 -0.704510 5 6 0 -2.257402 -1.286336 0.001452 6 1 0 -2.564832 -1.918732 -0.836993 7 1 0 -1.525010 -1.826318 0.606154 8 1 0 -3.132310 -1.039306 0.607098 9 1 0 2.119182 -1.176124 -1.040106 10 1 0 1.687108 0.612590 -1.177991 11 1 0 3.116594 1.083406 0.538671 12 7 0 -1.114156 1.052522 0.737714 13 1 0 -0.103800 1.072713 0.857491 14 1 0 -1.478077 1.998681 0.703031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431860 0.000000 3 O 1.398364 1.476864 0.000000 4 S 3.602326 4.704037 3.496550 0.000000 5 C 4.482479 5.484307 4.101826 1.809701 0.000000 6 H 4.936961 6.081958 4.803046 2.373179 1.094270 7 H 4.100607 4.943134 3.545820 2.419854 1.092540 8 H 5.382984 6.271331 4.831258 2.424023 1.092380 9 H 1.087635 2.145266 2.115093 3.907711 4.500164 10 H 1.088709 2.183609 2.114157 3.266845 4.533891 11 H 1.995806 1.024288 1.984925 4.879372 5.897806 12 N 3.647786 4.278297 3.011908 1.719894 2.705430 13 H 2.880464 3.325188 2.149034 2.278793 3.306950 14 H 4.350702 4.919528 3.804159 2.278156 3.448318 6 7 8 9 10 6 H 0.000000 7 H 1.781136 0.000000 8 H 1.783485 1.789637 0.000000 9 H 4.746863 4.051304 5.505467 0.000000 10 H 4.960128 4.410119 5.398342 1.845318 0.000000 11 H 6.571444 5.478643 6.599954 2.931355 2.282985 12 N 3.662310 2.910983 2.909597 4.310682 3.422067 13 H 4.228084 3.238423 3.700702 3.687790 2.749955 14 H 4.347279 3.826513 3.460500 5.104722 3.934194 11 12 13 14 11 H 0.000000 12 N 4.235542 0.000000 13 H 3.236155 1.017631 0.000000 14 H 4.687829 1.014326 1.664304 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3872548 1.1107145 1.0630590 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.5637889228 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.5592010031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.056029 -0.203041 -0.558369 2 N 2 1.830 1.100 3.038762 0.066146 0.447611 3 O 3 1.750 1.100 1.623235 -0.203324 0.771334 4 S 4 2.018 1.100 -1.519802 0.207847 -0.704510 5 C 5 1.925 1.100 -2.257402 -1.286336 0.001452 6 H 6 1.443 1.100 -2.564832 -1.918732 -0.836993 7 H 7 1.443 1.100 -1.525010 -1.826318 0.606154 8 H 8 1.443 1.100 -3.132310 -1.039306 0.607098 9 H 9 1.443 1.100 2.119182 -1.176124 -1.040106 10 H 10 1.443 1.100 1.687108 0.612590 -1.177991 11 H 11 1.443 1.100 3.116594 1.083406 0.538671 12 N 12 1.830 1.100 -1.114156 1.052522 0.737714 13 H 13 1.443 1.100 -0.103800 1.072713 0.857491 14 H 14 1.443 1.100 -1.478077 1.998681 0.703031 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.726224087 A.U. after 10 cycles Convg = 0.7144D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141150 -0.000046496 0.000016653 2 7 -0.000017559 0.000307649 -0.000038816 3 8 0.000198697 -0.000068370 -0.000000631 4 16 -0.000002655 -0.000129826 0.000030302 5 6 -0.000341212 0.000118641 -0.000040086 6 1 -0.000032428 0.000018785 -0.000007586 7 1 -0.000061896 0.000014466 -0.000014323 8 1 -0.000006713 0.000022077 -0.000021109 9 1 0.000026369 0.000049340 0.000026031 10 1 0.000018365 -0.000062257 0.000024196 11 1 -0.000030877 -0.000055777 -0.000015258 12 7 0.000109404 -0.000116642 0.000037313 13 1 -0.000030491 -0.000018066 -0.000000886 14 1 0.000029845 -0.000033526 0.000004199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341212 RMS 0.000092930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt254 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056052 -0.202847 -0.558365 2 7 0 3.038727 0.065969 0.447566 3 8 0 1.623308 -0.203334 0.771353 4 16 0 -1.519765 0.207799 -0.704507 5 6 0 -2.257514 -1.286232 0.001445 6 1 0 -2.565028 -1.918596 -0.836993 7 1 0 -1.525227 -1.826259 0.606168 8 1 0 -3.132376 -1.039064 0.607061 9 1 0 2.119032 -1.175724 -1.040306 10 1 0 1.687301 0.612878 -1.177776 11 1 0 3.116731 1.083077 0.538834 12 7 0 -1.114210 1.052500 0.737712 13 1 0 -0.103911 1.072917 0.857432 14 1 0 -1.478317 1.998540 0.703109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431716 0.000000 3 O 1.398363 1.476745 0.000000 4 S 3.602285 4.703960 3.496584 0.000000 5 C 4.482630 5.484309 4.101976 1.809633 0.000000 6 H 4.937186 6.081995 4.803234 2.373117 1.094270 7 H 4.100873 4.943213 3.546046 2.419771 1.092504 8 H 5.383053 6.271288 4.831352 2.423920 1.092357 9 H 1.087530 2.145088 2.115040 3.907396 4.500180 10 H 1.088603 2.183392 2.114096 3.267008 4.534176 11 H 1.995617 1.024170 1.984750 4.879457 5.897875 12 N 3.647777 4.278355 3.012019 1.719881 2.705346 13 H 2.880538 3.325374 2.149305 2.278755 3.307008 14 H 4.350769 4.919738 3.804338 2.278125 3.448073 6 7 8 9 10 6 H 0.000000 7 H 1.781131 0.000000 8 H 1.783466 1.789582 0.000000 9 H 4.746958 4.051505 5.505432 0.000000 10 H 4.960524 4.410463 5.398503 1.845099 0.000000 11 H 6.571554 5.478735 6.599960 2.931086 2.282785 12 N 3.662237 2.910926 2.909416 4.310474 3.422109 13 H 4.228158 3.238594 3.700641 3.687719 2.749936 14 H 4.347046 3.826315 3.460083 5.104544 3.934327 11 12 13 14 11 H 0.000000 12 N 4.235723 0.000000 13 H 3.236378 1.017573 0.000000 14 H 4.688233 1.014279 1.664207 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3877064 1.1106922 1.0630564 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.5702263007 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.5656386563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.056052 -0.202847 -0.558365 2 N 2 1.830 1.100 3.038727 0.065969 0.447566 3 O 3 1.750 1.100 1.623308 -0.203334 0.771353 4 S 4 2.018 1.100 -1.519765 0.207799 -0.704507 5 C 5 1.925 1.100 -2.257514 -1.286232 0.001445 6 H 6 1.443 1.100 -2.565028 -1.918596 -0.836993 7 H 7 1.443 1.100 -1.525227 -1.826259 0.606168 8 H 8 1.443 1.100 -3.132376 -1.039064 0.607061 9 H 9 1.443 1.100 2.119032 -1.175724 -1.040306 10 H 10 1.443 1.100 1.687301 0.612878 -1.177776 11 H 11 1.443 1.100 3.116731 1.083077 0.538834 12 N 12 1.830 1.100 -1.114210 1.052500 0.737712 13 H 13 1.443 1.100 -0.103911 1.072917 0.857432 14 H 14 1.443 1.100 -1.478317 1.998540 0.703109 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.726224128 A.U. after 8 cycles Convg = 0.4585D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109496 -0.000054195 0.000006311 2 7 0.000081154 0.000246794 0.000007509 3 8 0.000142847 -0.000080222 0.000014738 4 16 0.000005890 -0.000109096 0.000017644 5 6 -0.000353766 0.000109915 -0.000051776 6 1 -0.000032040 0.000015769 -0.000005807 7 1 -0.000046793 -0.000000576 -0.000002835 8 1 -0.000020941 0.000022724 -0.000013099 9 1 0.000028762 -0.000019416 0.000000824 10 1 -0.000012576 -0.000004956 -0.000012550 11 1 -0.000014916 0.000037404 -0.000004790 12 7 0.000082622 -0.000146003 0.000034477 13 1 0.000016732 -0.000023230 0.000006702 14 1 0.000013528 0.000005086 0.000002653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353766 RMS 0.000084511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000143 Magnitude of corrector gradient = 0.0005479837 Magnitude of analytic gradient = 0.0005476950 Magnitude of difference = 0.0000441713 Angle between gradients (degrees)= 4.6208 Pt254 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 132 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13387 NET REACTION COORDINATE UP TO THIS POINT = 17.65859 # OF POINTS ALONG THE PATH = 254 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.060001 -0.204914 -0.558062 2 7 0 3.040543 0.073898 0.447443 3 8 0 1.627055 -0.205595 0.771630 4 16 0 -1.519665 0.206540 -0.704317 5 6 0 -2.269383 -1.282585 -0.000388 6 1 0 -2.578948 -1.912711 -0.839754 7 1 0 -1.542432 -1.827748 0.606211 8 1 0 -3.144206 -1.029597 0.602921 9 1 0 2.130561 -1.178584 -1.037613 10 1 0 1.684907 0.606549 -1.179466 11 1 0 3.110638 1.091932 0.536254 12 7 0 -1.111604 1.048518 0.738769 13 1 0 -0.101264 1.063594 0.859690 14 1 0 -1.470742 1.996504 0.704094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431866 0.000000 3 O 1.398400 1.476875 0.000000 4 S 3.606202 4.705278 3.500018 0.000000 5 C 4.496214 5.498719 4.115598 1.809720 0.000000 6 H 4.951340 6.097718 4.816769 2.373109 1.094269 7 H 4.119059 4.964386 3.564322 2.419985 1.092530 8 H 5.395530 6.284345 4.844830 2.424054 1.092382 9 H 1.087649 2.145267 2.115085 3.918393 4.521743 10 H 1.088719 2.183643 2.114166 3.264208 4.538222 11 H 1.995790 1.024302 1.984943 4.874694 5.905162 12 N 3.648553 4.274936 3.012330 1.719866 2.705706 13 H 2.879271 3.319699 2.146086 2.278710 3.308327 14 H 4.348037 4.910598 3.801335 2.278154 3.447687 6 7 8 9 10 6 H 0.000000 7 H 1.781123 0.000000 8 H 1.783456 1.789618 0.000000 9 H 4.770489 4.076083 5.526003 0.000000 10 H 4.964124 4.419294 5.401315 1.845380 0.000000 11 H 6.579716 5.493677 6.605180 2.931357 2.282981 12 N 3.662474 2.911373 2.910067 4.315918 3.419859 13 H 4.229116 3.240536 3.702280 3.688925 2.749082 14 H 4.346671 3.826176 3.459480 5.107261 3.929109 11 12 13 14 11 H 0.000000 12 N 4.227319 0.000000 13 H 3.228271 1.017661 0.000000 14 H 4.672844 1.014327 1.664332 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4034098 1.1076231 1.0606172 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.4582738131 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.4536930755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.060001 -0.204914 -0.558062 2 N 2 1.830 1.100 3.040543 0.073898 0.447443 3 O 3 1.750 1.100 1.627055 -0.205595 0.771630 4 S 4 2.018 1.100 -1.519665 0.206540 -0.704317 5 C 5 1.925 1.100 -2.269383 -1.282585 -0.000388 6 H 6 1.443 1.100 -2.578948 -1.912711 -0.839754 7 H 7 1.443 1.100 -1.542432 -1.827748 0.606211 8 H 8 1.443 1.100 -3.144206 -1.029597 0.602921 9 H 9 1.443 1.100 2.130561 -1.178584 -1.037613 10 H 10 1.443 1.100 1.684907 0.606549 -1.179466 11 H 11 1.443 1.100 3.110638 1.091932 0.536254 12 N 12 1.830 1.100 -1.111604 1.048518 0.738769 13 H 13 1.443 1.100 -0.101264 1.063594 0.859690 14 H 14 1.443 1.100 -1.470742 1.996504 0.704094 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.726247371 A.U. after 10 cycles Convg = 0.7311D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144590 -0.000045366 0.000018753 2 7 -0.000033406 0.000323475 -0.000047267 3 8 0.000209066 -0.000077819 -0.000002189 4 16 -0.000000089 -0.000133144 0.000029090 5 6 -0.000347551 0.000125623 -0.000040841 6 1 -0.000034260 0.000016696 -0.000009257 7 1 -0.000059429 0.000013266 -0.000011929 8 1 -0.000006961 0.000022976 -0.000022081 9 1 0.000027067 0.000060120 0.000029483 10 1 0.000029118 -0.000070794 0.000031108 11 1 -0.000033895 -0.000068996 -0.000017972 12 7 0.000106970 -0.000113826 0.000039042 13 1 -0.000031038 -0.000017840 -0.000000286 14 1 0.000029819 -0.000034371 0.000004346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347551 RMS 0.000096598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt255 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.060062 -0.204710 -0.558053 2 7 0 3.040511 0.073672 0.447414 3 8 0 1.627127 -0.205545 0.771639 4 16 0 -1.519637 0.206482 -0.704316 5 6 0 -2.269530 -1.282483 -0.000393 6 1 0 -2.579193 -1.912585 -0.839748 7 1 0 -1.542694 -1.827704 0.606243 8 1 0 -3.144311 -1.029335 0.602872 9 1 0 2.130383 -1.178157 -1.037802 10 1 0 1.685293 0.606867 -1.179262 11 1 0 3.110851 1.091530 0.536408 12 7 0 -1.111660 1.048497 0.738761 13 1 0 -0.101376 1.063799 0.859622 14 1 0 -1.470987 1.996360 0.704168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431691 0.000000 3 O 1.398398 1.476732 0.000000 4 S 3.606205 4.705217 3.500047 0.000000 5 C 4.496437 5.498747 4.115794 1.809659 0.000000 6 H 4.951654 6.097792 4.817020 2.373066 1.094275 7 H 4.119412 4.964497 3.564621 2.419920 1.092503 8 H 5.395670 6.284330 4.844969 2.423953 1.092362 9 H 1.087522 2.145059 2.115023 3.918046 4.521763 10 H 1.088582 2.183343 2.114099 3.264576 4.538722 11 H 1.995555 1.024159 1.984736 4.874846 5.905302 12 N 3.648571 4.275007 3.012416 1.719857 2.705639 13 H 2.879363 3.319897 2.146321 2.278675 3.308407 14 H 4.348128 4.910831 3.801480 2.278126 3.447447 6 7 8 9 10 6 H 0.000000 7 H 1.781130 0.000000 8 H 1.783435 1.789576 0.000000 9 H 4.770610 4.076309 5.525971 0.000000 10 H 4.964750 4.419849 5.401688 1.845110 0.000000 11 H 6.579902 5.493841 6.605266 2.931030 2.282682 12 N 3.662424 2.911338 2.909901 4.315670 3.420057 13 H 4.229219 3.240739 3.702240 3.688812 2.749186 14 H 4.346452 3.825990 3.459061 5.107043 3.929390 11 12 13 14 11 H 0.000000 12 N 4.227576 0.000000 13 H 3.228566 1.017602 0.000000 14 H 4.673340 1.014277 1.664233 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4039201 1.1075861 1.0606012 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.4647241756 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.4601438762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.060062 -0.204710 -0.558053 2 N 2 1.830 1.100 3.040511 0.073672 0.447414 3 O 3 1.750 1.100 1.627127 -0.205545 0.771639 4 S 4 2.018 1.100 -1.519637 0.206482 -0.704316 5 C 5 1.925 1.100 -2.269530 -1.282483 -0.000393 6 H 6 1.443 1.100 -2.579193 -1.912585 -0.839748 7 H 7 1.443 1.100 -1.542694 -1.827704 0.606243 8 H 8 1.443 1.100 -3.144311 -1.029335 0.602872 9 H 9 1.443 1.100 2.130383 -1.178157 -1.037802 10 H 10 1.443 1.100 1.685293 0.606867 -1.179262 11 H 11 1.443 1.100 3.110851 1.091530 0.536408 12 N 12 1.830 1.100 -1.111660 1.048497 0.738761 13 H 13 1.443 1.100 -0.101376 1.063799 0.859622 14 H 14 1.443 1.100 -1.470987 1.996360 0.704168 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00667 SCF Done: E(RwB97XD) = -663.726247421 A.U. after 8 cycles Convg = 0.5259D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112904 -0.000056553 0.000008059 2 7 0.000087416 0.000248342 0.000010820 3 8 0.000142079 -0.000090767 0.000014633 4 16 0.000009444 -0.000113877 0.000018336 5 6 -0.000359669 0.000115861 -0.000051363 6 1 -0.000031676 0.000016174 -0.000005655 7 1 -0.000048047 0.000001144 -0.000003486 8 1 -0.000019183 0.000022977 -0.000014104 9 1 0.000030494 -0.000023567 -0.000000196 10 1 -0.000016960 0.000001210 -0.000016892 11 1 -0.000015689 0.000043053 -0.000004625 12 7 0.000078412 -0.000147058 0.000034943 13 1 0.000017608 -0.000023178 0.000007167 14 1 0.000012868 0.000006238 0.000002364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359669 RMS 0.000086175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000242 Magnitude of corrector gradient = 0.0005578738 Magnitude of analytic gradient = 0.0005584779 Magnitude of difference = 0.0000586180 Angle between gradients (degrees)= 6.0195 Pt255 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 133 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13386 NET REACTION COORDINATE UP TO THIS POINT = 17.79245 # OF POINTS ALONG THE PATH = 255 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.064062 -0.206851 -0.557756 2 7 0 3.042239 0.081744 0.447313 3 8 0 1.630897 -0.208056 0.771897 4 16 0 -1.519509 0.205219 -0.704132 5 6 0 -2.281255 -1.278733 -0.002196 6 1 0 -2.592859 -1.906678 -0.842442 7 1 0 -1.559779 -1.828924 0.606371 8 1 0 -3.155977 -1.019775 0.598714 9 1 0 2.142254 -1.181019 -1.035158 10 1 0 1.682799 0.600369 -1.180950 11 1 0 3.104359 1.100514 0.533878 12 7 0 -1.109216 1.044604 0.739807 13 1 0 -0.098935 1.054646 0.861917 14 1 0 -1.463611 1.994368 0.705056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431880 0.000000 3 O 1.398431 1.476897 0.000000 4 S 3.610154 4.706445 3.503501 0.000000 5 C 4.509918 5.512944 4.129226 1.809719 0.000000 6 H 4.965619 6.113233 4.830272 2.373040 1.094269 7 H 4.137455 4.985431 3.582601 2.420078 1.092516 8 H 5.408056 6.297154 4.858296 2.424055 1.092378 9 H 1.087672 2.145289 2.115086 3.929344 4.543566 10 H 1.088731 2.183641 2.114203 3.261637 4.542489 11 H 1.995767 1.024326 1.984968 4.869741 5.912109 12 N 3.649589 4.271678 3.013039 1.719845 2.705945 13 H 2.878438 3.314425 2.143558 2.278611 3.309663 14 H 4.345634 4.901760 3.798831 2.278154 3.447018 6 7 8 9 10 6 H 0.000000 7 H 1.781112 0.000000 8 H 1.783431 1.789588 0.000000 9 H 4.794269 4.101151 5.546781 0.000000 10 H 4.968010 4.428351 5.404241 1.845453 0.000000 11 H 6.587545 5.508271 6.609965 2.931367 2.282896 12 N 3.662618 2.911696 2.910463 4.321568 3.417894 13 H 4.230122 3.242583 3.703782 3.690532 2.748500 14 H 4.346045 3.825774 3.458391 5.110156 3.924302 11 12 13 14 11 H 0.000000 12 N 4.218975 0.000000 13 H 3.220374 1.017683 0.000000 14 H 4.657750 1.014325 1.664339 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4194081 1.1045524 1.0581753 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.3516313923 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.3470577108 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.064062 -0.206851 -0.557756 2 N 2 1.830 1.100 3.042239 0.081744 0.447313 3 O 3 1.750 1.100 1.630897 -0.208056 0.771897 4 S 4 2.018 1.100 -1.519509 0.205219 -0.704132 5 C 5 1.925 1.100 -2.281255 -1.278733 -0.002196 6 H 6 1.443 1.100 -2.592859 -1.906678 -0.842442 7 H 7 1.443 1.100 -1.559779 -1.828924 0.606371 8 H 8 1.443 1.100 -3.155977 -1.019775 0.598714 9 H 9 1.443 1.100 2.142254 -1.181019 -1.035158 10 H 10 1.443 1.100 1.682799 0.600369 -1.180950 11 H 11 1.443 1.100 3.104359 1.100514 0.533878 12 N 12 1.830 1.100 -1.109216 1.044604 0.739807 13 H 13 1.443 1.100 -0.098935 1.054646 0.861917 14 H 14 1.443 1.100 -1.463611 1.994368 0.705056 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.726271017 A.U. after 10 cycles Convg = 0.7360D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153480 -0.000047616 0.000020154 2 7 -0.000054476 0.000343742 -0.000055596 3 8 0.000221078 -0.000082969 -0.000006579 4 16 -0.000000302 -0.000131885 0.000025662 5 6 -0.000352620 0.000130814 -0.000042594 6 1 -0.000036172 0.000015036 -0.000010277 7 1 -0.000054863 0.000008995 -0.000007899 8 1 -0.000011339 0.000023545 -0.000021095 9 1 0.000026523 0.000076282 0.000036405 10 1 0.000041371 -0.000082444 0.000039990 11 1 -0.000036376 -0.000088034 -0.000020464 12 7 0.000102115 -0.000114770 0.000038027 13 1 -0.000027236 -0.000018053 0.000000305 14 1 0.000028818 -0.000032641 0.000003960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352620 RMS 0.000101061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt256 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.064168 -0.206598 -0.557740 2 7 0 3.042212 0.081431 0.447305 3 8 0 1.630969 -0.207915 0.771898 4 16 0 -1.519493 0.205145 -0.704136 5 6 0 -2.281469 -1.278639 -0.002198 6 1 0 -2.593208 -1.906545 -0.842437 7 1 0 -1.560131 -1.828938 0.606415 8 1 0 -3.156159 -1.019486 0.598655 9 1 0 2.141994 -1.180510 -1.035349 10 1 0 1.683427 0.600778 -1.180731 11 1 0 3.104716 1.099977 0.534061 12 7 0 -1.109253 1.044569 0.739785 13 1 0 -0.099020 1.054797 0.861838 14 1 0 -1.463802 1.994229 0.705103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431659 0.000000 3 O 1.398428 1.476716 0.000000 4 S 3.610207 4.706408 3.503527 0.000000 5 C 4.510262 5.513023 4.129509 1.809679 0.000000 6 H 4.966087 6.113382 4.830640 2.373021 1.094280 7 H 4.137969 4.985619 3.583046 2.420060 1.092505 8 H 5.408313 6.297200 4.858524 2.423976 1.092368 9 H 1.087506 2.145030 2.115000 3.928896 4.543572 10 H 1.088548 2.183236 2.114118 3.262264 4.543297 11 H 1.995472 1.024143 1.984711 4.870027 5.912392 12 N 3.649602 4.271750 3.013065 1.719836 2.705906 13 H 2.878490 3.314607 2.143687 2.278580 3.309768 14 H 4.345686 4.901981 3.798882 2.278130 3.446813 6 7 8 9 10 6 H 0.000000 7 H 1.781134 0.000000 8 H 1.783405 1.789575 0.000000 9 H 4.794421 4.101411 5.546739 0.000000 10 H 4.968975 4.429230 5.404911 1.845103 0.000000 11 H 6.587887 5.508591 6.610208 2.930956 2.282493 12 N 3.662598 2.911722 2.910338 4.321190 3.418245 13 H 4.230257 3.242841 3.703783 3.690265 2.748698 14 H 4.345857 3.825654 3.458017 5.109785 3.924681 11 12 13 14 11 H 0.000000 12 N 4.219351 0.000000 13 H 3.220777 1.017631 0.000000 14 H 4.658357 1.014279 1.664250 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4200609 1.1044924 1.0581419 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.3583262545 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.3537532070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.064168 -0.206598 -0.557740 2 N 2 1.830 1.100 3.042212 0.081431 0.447305 3 O 3 1.750 1.100 1.630969 -0.207915 0.771898 4 S 4 2.018 1.100 -1.519493 0.205145 -0.704136 5 C 5 1.925 1.100 -2.281469 -1.278639 -0.002198 6 H 6 1.443 1.100 -2.593208 -1.906545 -0.842437 7 H 7 1.443 1.100 -1.560131 -1.828938 0.606415 8 H 8 1.443 1.100 -3.156159 -1.019486 0.598655 9 H 9 1.443 1.100 2.141994 -1.180510 -1.035349 10 H 10 1.443 1.100 1.683427 0.600778 -1.180731 11 H 11 1.443 1.100 3.104716 1.099977 0.534061 12 N 12 1.830 1.100 -1.109253 1.044569 0.739785 13 H 13 1.443 1.100 -0.099020 1.054797 0.861838 14 H 14 1.443 1.100 -1.463802 1.994229 0.705103 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.726271081 A.U. after 8 cycles Convg = 0.6543D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117151 -0.000060345 0.000010038 2 7 0.000100554 0.000244528 0.000019275 3 8 0.000137298 -0.000098880 0.000014871 4 16 0.000008905 -0.000119729 0.000018363 5 6 -0.000365067 0.000120722 -0.000050077 6 1 -0.000030780 0.000017057 -0.000005043 7 1 -0.000050158 0.000004129 -0.000005316 8 1 -0.000016623 0.000022622 -0.000014978 9 1 0.000032911 -0.000032727 -0.000002453 10 1 -0.000024151 0.000010977 -0.000024208 11 1 -0.000015526 0.000055711 -0.000003867 12 7 0.000076450 -0.000146505 0.000034467 13 1 0.000015957 -0.000022606 0.000006976 14 1 0.000013078 0.000005046 0.000001951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365067 RMS 0.000087676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000474 Magnitude of corrector gradient = 0.0005676605 Magnitude of analytic gradient = 0.0005682055 Magnitude of difference = 0.0000859938 Angle between gradients (degrees)= 8.6836 Pt256 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 134 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13384 NET REACTION COORDINATE UP TO THIS POINT = 17.92629 # OF POINTS ALONG THE PATH = 256 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.068287 -0.208916 -0.557425 2 7 0 3.043865 0.089714 0.447278 3 8 0 1.634753 -0.210626 0.772132 4 16 0 -1.519405 0.203886 -0.703971 5 6 0 -2.292983 -1.274825 -0.003962 6 1 0 -2.606562 -1.900669 -0.845041 7 1 0 -1.576951 -1.829882 0.606580 8 1 0 -3.167566 -1.009949 0.594547 9 1 0 2.154345 -1.183548 -1.032590 10 1 0 1.680907 0.593924 -1.182528 11 1 0 3.097783 1.109186 0.531501 12 7 0 -1.106957 1.040770 0.740784 13 1 0 -0.096767 1.045903 0.864038 14 1 0 -1.456695 1.992248 0.705925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431908 0.000000 3 O 1.398455 1.476933 0.000000 4 S 3.614334 4.707637 3.507052 0.000000 5 C 4.523622 5.526983 4.142699 1.809703 0.000000 6 H 4.979855 6.128543 4.843578 2.372965 1.094270 7 H 4.155742 5.006213 3.600616 2.420138 1.092498 8 H 5.420595 6.309741 4.871625 2.424042 1.092369 9 H 1.087702 2.145332 2.115083 3.940737 4.565648 10 H 1.088747 2.183610 2.114268 3.259317 4.546762 11 H 1.995749 1.024365 1.985010 4.864605 5.918664 12 N 3.650923 4.268487 3.013959 1.719827 2.706158 13 H 2.877948 3.309313 2.141372 2.278496 3.310977 14 H 4.343578 4.893013 3.796589 2.278152 3.446315 6 7 8 9 10 6 H 0.000000 7 H 1.781099 0.000000 8 H 1.783403 1.789551 0.000000 9 H 4.818265 4.126402 5.567806 0.000000 10 H 4.971849 4.437272 5.407227 1.845543 0.000000 11 H 6.594971 5.522399 6.614326 2.931396 2.282745 12 N 3.662748 2.911967 2.910832 4.327649 3.416283 13 H 4.231112 3.244590 3.705261 3.692581 2.748244 14 H 4.345399 3.825311 3.457263 5.113485 3.919964 11 12 13 14 11 H 0.000000 12 N 4.210501 0.000000 13 H 3.212434 1.017695 0.000000 14 H 4.642573 1.014318 1.664324 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4352215 1.1014811 1.0557092 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.2425218269 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.2379551699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.068287 -0.208916 -0.557425 2 N 2 1.830 1.100 3.043865 0.089714 0.447278 3 O 3 1.750 1.100 1.634753 -0.210626 0.772132 4 S 4 2.018 1.100 -1.519405 0.203886 -0.703971 5 C 5 1.925 1.100 -2.292983 -1.274825 -0.003962 6 H 6 1.443 1.100 -2.606562 -1.900669 -0.845041 7 H 7 1.443 1.100 -1.576951 -1.829882 0.606580 8 H 8 1.443 1.100 -3.167566 -1.009949 0.594547 9 H 9 1.443 1.100 2.154345 -1.183548 -1.032590 10 H 10 1.443 1.100 1.680907 0.593924 -1.182528 11 H 11 1.443 1.100 3.097783 1.109186 0.531501 12 N 12 1.830 1.100 -1.106957 1.040770 0.740784 13 H 13 1.443 1.100 -0.096767 1.045903 0.864038 14 H 14 1.443 1.100 -1.456695 1.992248 0.705925 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.726295007 A.U. after 10 cycles Convg = 0.7043D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171891 -0.000049741 0.000021946 2 7 -0.000084227 0.000368139 -0.000065665 3 8 0.000236900 -0.000082086 -0.000011785 4 16 -0.000006165 -0.000126357 0.000020000 5 6 -0.000355969 0.000131880 -0.000046735 6 1 -0.000037514 0.000014205 -0.000010441 7 1 -0.000049536 0.000002211 -0.000002135 8 1 -0.000018327 0.000025229 -0.000017907 9 1 0.000025960 0.000096955 0.000044355 10 1 0.000052197 -0.000098825 0.000050846 11 1 -0.000037709 -0.000115317 -0.000022126 12 7 0.000094250 -0.000121059 0.000034774 13 1 -0.000017470 -0.000019525 0.000001744 14 1 0.000025720 -0.000025710 0.000003129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368139 RMS 0.000106871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt257 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.068446 -0.208564 -0.557407 2 7 0 3.043845 0.089271 0.447287 3 8 0 1.634833 -0.210375 0.772124 4 16 0 -1.519400 0.203791 -0.703979 5 6 0 -2.293298 -1.274737 -0.003960 6 1 0 -2.607066 -1.900515 -0.845038 7 1 0 -1.577452 -1.829988 0.606647 8 1 0 -3.167862 -1.009597 0.594477 9 1 0 2.153967 -1.182874 -1.032827 10 1 0 1.681784 0.594495 -1.182256 11 1 0 3.098359 1.108442 0.531770 12 7 0 -1.106969 1.040711 0.740751 13 1 0 -0.096808 1.045901 0.863994 14 1 0 -1.456744 1.992143 0.705908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431615 0.000000 3 O 1.398455 1.476693 0.000000 4 S 3.614437 4.707625 3.507078 0.000000 5 C 4.524139 5.527137 4.143114 1.809694 0.000000 6 H 4.980546 6.128797 4.844120 2.372977 1.094285 7 H 4.156514 5.006530 3.601292 2.420200 1.092511 8 H 5.421016 6.309872 4.871981 2.423990 1.092377 9 H 1.087482 2.144988 2.114971 3.940128 4.565652 10 H 1.088507 2.183089 2.114148 3.260210 4.547932 11 H 1.995378 1.024118 1.984680 4.865097 5.919166 12 N 3.650912 4.268562 3.013914 1.719820 2.706155 13 H 2.877914 3.309455 2.141320 2.278476 3.311083 14 H 4.343506 4.893170 3.796488 2.278138 3.446193 6 7 8 9 10 6 H 0.000000 7 H 1.781143 0.000000 8 H 1.783376 1.789580 0.000000 9 H 4.818476 4.126757 5.567766 0.000000 10 H 4.973230 4.438571 5.408230 1.845082 0.000000 11 H 6.595551 5.522969 6.614798 2.930864 2.282261 12 N 3.662762 2.912087 2.910746 4.327079 3.416754 13 H 4.231258 3.244883 3.705278 3.692067 2.748508 14 H 4.345280 3.825325 3.456991 5.112844 3.920324 11 12 13 14 11 H 0.000000 12 N 4.211062 0.000000 13 H 3.213002 1.017664 0.000000 14 H 4.643299 1.014288 1.664269 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4360946 1.1013892 1.0556549 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.2497242049 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.2451583973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.068446 -0.208564 -0.557407 2 N 2 1.830 1.100 3.043845 0.089271 0.447287 3 O 3 1.750 1.100 1.634833 -0.210375 0.772124 4 S 4 2.018 1.100 -1.519400 0.203791 -0.703979 5 C 5 1.925 1.100 -2.293298 -1.274737 -0.003960 6 H 6 1.443 1.100 -2.607066 -1.900515 -0.845038 7 H 7 1.443 1.100 -1.577452 -1.829988 0.606647 8 H 8 1.443 1.100 -3.167862 -1.009597 0.594477 9 H 9 1.443 1.100 2.153967 -1.182874 -1.032827 10 H 10 1.443 1.100 1.681784 0.594495 -1.182256 11 H 11 1.443 1.100 3.098359 1.108442 0.531770 12 N 12 1.830 1.100 -1.106969 1.040711 0.740751 13 H 13 1.443 1.100 -0.096808 1.045901 0.863994 14 H 14 1.443 1.100 -1.456744 1.992143 0.705908 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.726295096 A.U. after 8 cycles Convg = 0.7890D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120718 -0.000064022 0.000010329 2 7 0.000122673 0.000233172 0.000033480 3 8 0.000129385 -0.000106290 0.000016314 4 16 0.000002315 -0.000126491 0.000017809 5 6 -0.000370520 0.000124802 -0.000047176 6 1 -0.000029412 0.000018347 -0.000004099 7 1 -0.000053564 0.000008799 -0.000008747 8 1 -0.000012159 0.000021260 -0.000016164 9 1 0.000036011 -0.000047466 -0.000006651 10 1 -0.000033566 0.000023582 -0.000033935 11 1 -0.000014543 0.000079054 -0.000002169 12 7 0.000079231 -0.000142032 0.000033851 13 1 0.000007888 -0.000021075 0.000005545 14 1 0.000015543 -0.000001640 0.000001611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370520 RMS 0.000089364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000965 Magnitude of corrector gradient = 0.0005784320 Magnitude of analytic gradient = 0.0005791437 Magnitude of difference = 0.0001312096 Angle between gradients (degrees)= 13.0166 Pt257 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 135 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13379 NET REACTION COORDINATE UP TO THIS POINT = 18.06008 # OF POINTS ALONG THE PATH = 257 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072755 -0.211138 -0.557059 2 7 0 3.045446 0.097844 0.447374 3 8 0 1.638642 -0.213281 0.772330 4 16 0 -1.519445 0.202558 -0.703845 5 6 0 -2.304508 -1.270917 -0.005673 6 1 0 -2.620048 -1.894723 -0.847535 7 1 0 -1.593814 -1.830670 0.606769 8 1 0 -3.178872 -1.000232 0.590524 9 1 0 2.166980 -1.186219 -1.029845 10 1 0 1.679241 0.587121 -1.184243 11 1 0 3.090933 1.117985 0.529141 12 7 0 -1.104808 1.037010 0.741673 13 1 0 -0.094732 1.037424 0.865925 14 1 0 -1.450057 1.990101 0.706766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431952 0.000000 3 O 1.398476 1.476988 0.000000 4 S 3.618921 4.708981 3.510773 0.000000 5 C 4.537355 5.540828 4.155998 1.809668 0.000000 6 H 4.994120 6.143692 4.856712 2.372881 1.094272 7 H 4.173860 5.026660 3.618305 2.420177 1.092472 8 H 5.433158 6.322057 4.884751 2.424004 1.092352 9 H 1.087744 2.145390 2.115085 3.952810 4.588062 10 H 1.088774 2.183594 2.114348 3.257340 4.550999 11 H 1.995768 1.024423 1.985084 4.859408 5.924835 12 N 3.652599 4.265355 3.015076 1.719813 2.706350 13 H 2.877810 3.304348 2.139534 2.278374 3.312285 14 H 4.341994 4.884412 3.794635 2.278146 3.445562 6 7 8 9 10 6 H 0.000000 7 H 1.781083 0.000000 8 H 1.783371 1.789497 0.000000 9 H 4.842609 4.151795 5.589126 0.000000 10 H 4.975622 4.445934 5.410245 1.845660 0.000000 11 H 6.602042 5.536014 6.618238 2.931464 2.282625 12 N 3.662867 2.912201 2.911176 4.334238 3.415038 13 H 4.232098 3.246594 3.706725 3.695115 2.748262 14 H 4.344720 3.824782 3.456068 5.117401 3.916220 11 12 13 14 11 H 0.000000 12 N 4.201900 0.000000 13 H 3.204430 1.017690 0.000000 14 H 4.627389 1.014298 1.664282 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4507505 1.0983790 1.0531881 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.1289016460 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.1243420309 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.072755 -0.211138 -0.557059 2 N 2 1.830 1.100 3.045446 0.097844 0.447374 3 O 3 1.750 1.100 1.638642 -0.213281 0.772330 4 S 4 2.018 1.100 -1.519445 0.202558 -0.703845 5 C 5 1.925 1.100 -2.304508 -1.270917 -0.005673 6 H 6 1.443 1.100 -2.620048 -1.894723 -0.847535 7 H 7 1.443 1.100 -1.593814 -1.830670 0.606769 8 H 8 1.443 1.100 -3.178872 -1.000232 0.590524 9 H 9 1.443 1.100 2.166980 -1.186219 -1.029845 10 H 10 1.443 1.100 1.679241 0.587121 -1.184243 11 H 11 1.443 1.100 3.090933 1.117985 0.529141 12 N 12 1.830 1.100 -1.104808 1.037010 0.741673 13 H 13 1.443 1.100 -0.094732 1.037424 0.865925 14 H 14 1.443 1.100 -1.450057 1.990101 0.706766 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.726319297 A.U. after 10 cycles Convg = 0.7170D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192836 -0.000050692 0.000023898 2 7 -0.000125596 0.000400769 -0.000078755 3 8 0.000260847 -0.000076175 -0.000019162 4 16 -0.000007596 -0.000115959 0.000012457 5 6 -0.000359935 0.000129767 -0.000053333 6 1 -0.000038650 0.000013920 -0.000009782 7 1 -0.000041148 -0.000007626 0.000005955 8 1 -0.000029856 0.000027323 -0.000012159 9 1 0.000023919 0.000125736 0.000054973 10 1 0.000062623 -0.000121903 0.000065048 11 1 -0.000039410 -0.000155523 -0.000024394 12 7 0.000078981 -0.000137821 0.000028940 13 1 0.000004260 -0.000024119 0.000004847 14 1 0.000018725 -0.000007696 0.000001467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400769 RMS 0.000115598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt258 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072916 -0.210629 -0.557040 2 7 0 3.045412 0.097226 0.447365 3 8 0 1.638733 -0.212895 0.772330 4 16 0 -1.519406 0.202427 -0.703857 5 6 0 -2.304978 -1.270821 -0.005663 6 1 0 -2.620755 -1.894528 -0.847535 7 1 0 -1.594565 -1.830891 0.606905 8 1 0 -3.179362 -0.999755 0.590404 9 1 0 2.166357 -1.185283 -1.030169 10 1 0 1.680312 0.587934 -1.183862 11 1 0 3.091786 1.116951 0.529510 12 7 0 -1.104789 1.036913 0.741636 13 1 0 -0.094708 1.037067 0.866044 14 1 0 -1.449779 1.990111 0.706578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431557 0.000000 3 O 1.398480 1.476659 0.000000 4 S 3.618970 4.708921 3.510764 0.000000 5 C 4.538058 5.541070 4.156602 1.809713 0.000000 6 H 4.995042 6.144046 4.857478 2.372938 1.094291 7 H 4.174976 5.027173 3.619321 2.420357 1.092522 8 H 5.433761 6.322312 4.885313 2.424006 1.092392 9 H 1.087444 2.144919 2.114930 3.951844 4.588002 10 H 1.088460 2.182932 2.114177 3.258406 4.552544 11 H 1.995284 1.024079 1.984645 4.860106 5.925616 12 N 3.652496 4.265416 3.014942 1.719804 2.706391 13 H 2.877586 3.304382 2.139160 2.278371 3.312328 14 H 4.341585 4.884357 3.794267 2.278155 3.445626 6 7 8 9 10 6 H 0.000000 7 H 1.781155 0.000000 8 H 1.783348 1.789592 0.000000 9 H 4.842812 4.152271 5.589042 0.000000 10 H 4.977440 4.447738 5.411580 1.845037 0.000000 11 H 6.602907 5.536934 6.619021 2.930751 2.282052 12 N 3.662918 2.912444 2.911141 4.333342 3.415540 13 H 4.232200 3.246830 3.706712 3.694168 2.748550 14 H 4.344752 3.825043 3.456046 5.116235 3.916290 11 12 13 14 11 H 0.000000 12 N 4.202694 0.000000 13 H 3.205211 1.017714 0.000000 14 H 4.628128 1.014314 1.664314 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4519586 1.0982676 1.0531308 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.1382465574 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.1336879490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.072916 -0.210629 -0.557040 2 N 2 1.830 1.100 3.045412 0.097226 0.447365 3 O 3 1.750 1.100 1.638733 -0.212895 0.772330 4 S 4 2.018 1.100 -1.519406 0.202427 -0.703857 5 C 5 1.925 1.100 -2.304978 -1.270821 -0.005663 6 H 6 1.443 1.100 -2.620755 -1.894528 -0.847535 7 H 7 1.443 1.100 -1.594565 -1.830891 0.606905 8 H 8 1.443 1.100 -3.179362 -0.999755 0.590404 9 H 9 1.443 1.100 2.166357 -1.185283 -1.030169 10 H 10 1.443 1.100 1.680312 0.587934 -1.183862 11 H 11 1.443 1.100 3.091786 1.116951 0.529510 12 N 12 1.830 1.100 -1.104789 1.036913 0.741636 13 H 13 1.443 1.100 -0.094708 1.037067 0.866044 14 H 14 1.443 1.100 -1.449779 1.990111 0.706578 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.726319430 A.U. after 8 cycles Convg = 0.9742D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117166 -0.000065509 0.000008821 2 7 0.000155384 0.000213727 0.000051880 3 8 0.000117698 -0.000114245 0.000021241 4 16 -0.000005375 -0.000137670 0.000017865 5 6 -0.000376921 0.000129957 -0.000042221 6 1 -0.000027578 0.000019484 -0.000003213 7 1 -0.000058873 0.000016318 -0.000014575 8 1 -0.000004527 0.000018724 -0.000018478 9 1 0.000039754 -0.000071120 -0.000014572 10 1 -0.000045091 0.000040513 -0.000046300 11 1 -0.000013186 0.000115378 0.000000891 12 7 0.000093364 -0.000126588 0.000035136 13 1 -0.000015440 -0.000017456 0.000001908 14 1 0.000023625 -0.000021513 0.000001619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376921 RMS 0.000092263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002001 Magnitude of corrector gradient = 0.0005913742 Magnitude of analytic gradient = 0.0005979294 Magnitude of difference = 0.0002057305 Angle between gradients (degrees)= 19.9128 Pt258 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 136 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13368 NET REACTION COORDINATE UP TO THIS POINT = 18.19377 # OF POINTS ALONG THE PATH = 258 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.077363 -0.213504 -0.556647 2 7 0 3.046948 0.106170 0.447538 3 8 0 1.642567 -0.216006 0.772535 4 16 0 -1.519600 0.201227 -0.703751 5 6 0 -2.315806 -1.267039 -0.007321 6 1 0 -2.633291 -1.888867 -0.849919 7 1 0 -1.610336 -1.831325 0.606948 8 1 0 -3.189885 -0.990676 0.586651 9 1 0 2.180058 -1.189017 -1.026895 10 1 0 1.677568 0.579924 -1.186060 11 1 0 3.083771 1.126939 0.526736 12 7 0 -1.102731 1.033315 0.742462 13 1 0 -0.092801 1.029297 0.867523 14 1 0 -1.443772 1.987869 0.707638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.432018 0.000000 3 O 1.398492 1.477060 0.000000 4 S 3.623780 4.710399 3.514655 0.000000 5 C 4.551003 5.554434 4.169120 1.809632 0.000000 6 H 5.008304 6.158627 4.869680 2.372798 1.094275 7 H 4.191709 5.046741 3.635664 2.420214 1.092443 8 H 5.445643 6.334075 4.897679 2.423969 1.092334 9 H 1.087798 2.145451 2.115088 3.965434 4.610685 10 H 1.088818 2.183641 2.114433 3.255444 4.554969 11 H 1.995837 1.024499 1.985193 4.854077 5.930581 12 N 3.654482 4.262207 3.016349 1.719791 2.706539 13 H 2.877920 3.299481 2.138060 2.278235 3.313648 14 H 4.340836 4.875962 3.792988 2.278126 3.444712 6 7 8 9 10 6 H 0.000000 7 H 1.781070 0.000000 8 H 1.783333 1.789435 0.000000 9 H 4.867180 4.177211 5.610629 0.000000 10 H 4.979099 4.454135 5.413076 1.845801 0.000000 11 H 6.608712 5.549091 6.621680 2.931573 2.282609 12 N 3.662982 2.912419 2.911534 4.341208 3.413916 13 H 4.233129 3.248687 3.708249 3.698057 2.748335 14 H 4.343964 3.824150 3.454748 5.121851 3.912948 11 12 13 14 11 H 0.000000 12 N 4.193102 0.000000 13 H 3.196292 1.017652 0.000000 14 H 4.612220 1.014247 1.664195 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4659644 1.0952807 1.0506451 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.0125854953 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.0080327331 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.077363 -0.213504 -0.556647 2 N 2 1.830 1.100 3.046948 0.106170 0.447538 3 O 3 1.750 1.100 1.642567 -0.216006 0.772535 4 S 4 2.018 1.100 -1.519600 0.201227 -0.703751 5 C 5 1.925 1.100 -2.315806 -1.267039 -0.007321 6 H 6 1.443 1.100 -2.633291 -1.888867 -0.849919 7 H 7 1.443 1.100 -1.610336 -1.831325 0.606948 8 H 8 1.443 1.100 -3.189885 -0.990676 0.586651 9 H 9 1.443 1.100 2.180058 -1.189017 -1.026895 10 H 10 1.443 1.100 1.677568 0.579924 -1.186060 11 H 11 1.443 1.100 3.083771 1.126939 0.526736 12 N 12 1.830 1.100 -1.102731 1.033315 0.742462 13 H 13 1.443 1.100 -0.092801 1.029297 0.867523 14 H 14 1.443 1.100 -1.443772 1.987869 0.707638 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.726343878 A.U. after 10 cycles Convg = 0.9126D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222573 -0.000052615 0.000028970 2 7 -0.000182459 0.000441922 -0.000100410 3 8 0.000290524 -0.000065872 -0.000025473 4 16 -0.000009610 -0.000106115 0.000004885 5 6 -0.000362478 0.000126315 -0.000061362 6 1 -0.000039188 0.000013701 -0.000008766 7 1 -0.000031208 -0.000018104 0.000014252 8 1 -0.000042042 0.000030536 -0.000005816 9 1 0.000019696 0.000161988 0.000067143 10 1 0.000073836 -0.000150817 0.000083477 11 1 -0.000042838 -0.000207024 -0.000028555 12 7 0.000047423 -0.000175981 0.000020326 13 1 0.000052398 -0.000033385 0.000012967 14 1 0.000003373 0.000035451 -0.000001640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441922 RMS 0.000129143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt259 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.077504 -0.212820 -0.556627 2 7 0 3.046871 0.105367 0.447485 3 8 0 1.642666 -0.215474 0.772556 4 16 0 -1.519505 0.201051 -0.703770 5 6 0 -2.316449 -1.266919 -0.007304 6 1 0 -2.634230 -1.888609 -0.849920 7 1 0 -1.611373 -1.831659 0.607160 8 1 0 -3.190583 -0.990015 0.586475 9 1 0 2.179129 -1.187781 -1.027320 10 1 0 1.678797 0.580993 -1.185542 11 1 0 3.084896 1.125585 0.527180 12 7 0 -1.102687 1.033173 0.742436 13 1 0 -0.092676 1.028237 0.868009 14 1 0 -1.442838 1.988159 0.707094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431488 0.000000 3 O 1.398505 1.476618 0.000000 4 S 3.623729 4.710237 3.514592 0.000000 5 C 4.551889 5.554746 4.169929 1.809730 0.000000 6 H 5.009463 6.159067 4.870693 2.372899 1.094296 7 H 4.193191 5.047455 3.637057 2.420514 1.092533 8 H 5.446416 6.334431 4.898452 2.424020 1.092410 9 H 1.087395 2.144821 2.114882 3.964017 4.610522 10 H 1.088412 2.182802 2.114193 3.256624 4.556864 11 H 1.995195 1.024032 1.984609 4.854947 5.931633 12 N 3.654268 4.262235 3.016121 1.719790 2.706613 13 H 2.877411 3.299286 2.137134 2.278282 3.313469 14 H 4.339828 4.875428 3.792179 2.278195 3.445156 6 7 8 9 10 6 H 0.000000 7 H 1.781168 0.000000 8 H 1.783320 1.789608 0.000000 9 H 4.867346 4.177800 5.610459 0.000000 10 H 4.981343 4.456444 5.414700 1.844973 0.000000 11 H 6.609854 5.550372 6.622757 2.930622 2.281909 12 N 3.663063 2.912786 2.911516 4.339929 3.414414 13 H 4.233056 3.248613 3.708049 3.696499 2.748676 14 H 4.344311 3.824841 3.455240 5.119906 3.912390 11 12 13 14 11 H 0.000000 12 N 4.194129 0.000000 13 H 3.197281 1.017798 0.000000 14 H 4.612675 1.014372 1.664416 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4675794 1.0951618 1.0506000 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.0253758173 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.0208241647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.077504 -0.212820 -0.556627 2 N 2 1.830 1.100 3.046871 0.105367 0.447485 3 O 3 1.750 1.100 1.642666 -0.215474 0.772556 4 S 4 2.018 1.100 -1.519505 0.201051 -0.703770 5 C 5 1.925 1.100 -2.316449 -1.266919 -0.007304 6 H 6 1.443 1.100 -2.634230 -1.888609 -0.849920 7 H 7 1.443 1.100 -1.611373 -1.831659 0.607160 8 H 8 1.443 1.100 -3.190583 -0.990015 0.586475 9 H 9 1.443 1.100 2.179129 -1.187781 -1.027320 10 H 10 1.443 1.100 1.678797 0.580993 -1.185542 11 H 11 1.443 1.100 3.084896 1.125585 0.527180 12 N 12 1.830 1.100 -1.102687 1.033173 0.742436 13 H 13 1.443 1.100 -0.092676 1.028237 0.868009 14 H 14 1.443 1.100 -1.442838 1.988159 0.707094 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.726344087 A.U. after 9 cycles Convg = 0.3949D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108252 -0.000067244 0.000007157 2 7 0.000194312 0.000193844 0.000071795 3 8 0.000103376 -0.000124552 0.000029310 4 16 -0.000013881 -0.000150345 0.000016986 5 6 -0.000385307 0.000136584 -0.000036814 6 1 -0.000025303 0.000020405 -0.000002213 7 1 -0.000063691 0.000024449 -0.000020889 8 1 0.000004998 0.000015095 -0.000021082 9 1 0.000044233 -0.000102157 -0.000025404 10 1 -0.000057219 0.000060351 -0.000060212 11 1 -0.000012420 0.000160184 0.000004337 12 7 0.000127599 -0.000089653 0.000040650 13 1 -0.000067240 -0.000009562 -0.000005847 14 1 0.000042289 -0.000067398 0.000002226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385307 RMS 0.000098635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000003993 Magnitude of corrector gradient = 0.0006084928 Magnitude of analytic gradient = 0.0006392258 Magnitude of difference = 0.0003168699 Angle between gradients (degrees)= 29.2911 Pt259 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.077449 -0.212876 -0.556644 2 7 0 3.046994 0.105436 0.447558 3 8 0 1.642624 -0.215525 0.772537 4 16 0 -1.519525 0.201034 -0.703773 5 6 0 -2.316420 -1.266876 -0.007302 6 1 0 -2.634110 -1.888621 -0.849887 7 1 0 -1.611239 -1.831446 0.607072 8 1 0 -3.190444 -0.990097 0.586575 9 1 0 2.179301 -1.188044 -1.027268 10 1 0 1.678442 0.580946 -1.185685 11 1 0 3.084745 1.125887 0.527165 12 7 0 -1.102685 1.033183 0.742410 13 1 0 -0.092780 1.028925 0.867637 14 1 0 -1.443427 1.987833 0.707346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431699 0.000000 3 O 1.398500 1.476781 0.000000 4 S 3.623699 4.710393 3.514570 0.000000 5 C 4.551788 5.554849 4.169834 1.809661 0.000000 6 H 5.009281 6.159105 4.870520 2.372826 1.094278 7 H 4.192901 5.047385 3.636785 2.420269 1.092463 8 H 5.446257 6.334442 4.898274 2.423996 1.092343 9 H 1.087572 2.145016 2.114974 3.964278 4.610645 10 H 1.088602 2.183238 2.114304 3.256311 4.556528 11 H 1.995388 1.024247 1.984768 4.854880 5.931572 12 N 3.654238 4.262333 3.016106 1.719789 2.706564 13 H 2.877593 3.299618 2.137598 2.278231 3.313727 14 H 4.340203 4.875940 3.792459 2.278091 3.444701 6 7 8 9 10 6 H 0.000000 7 H 1.781085 0.000000 8 H 1.783333 1.789463 0.000000 9 H 4.867360 4.177706 5.610510 0.000000 10 H 4.980926 4.455963 5.414344 1.845340 0.000000 11 H 6.609752 5.550177 6.622606 2.930933 2.282214 12 N 3.663006 2.912566 2.911474 4.340165 3.414195 13 H 4.233239 3.248896 3.708229 3.697021 2.748462 14 H 4.343915 3.824278 3.454666 5.120472 3.912667 11 12 13 14 11 H 0.000000 12 N 4.193982 0.000000 13 H 3.197184 1.017648 0.000000 14 H 4.612999 1.014244 1.664165 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4675719 1.0951542 1.0505865 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.0213442567 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.0167923744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.077449 -0.212876 -0.556644 2 N 2 1.830 1.100 3.046994 0.105436 0.447558 3 O 3 1.750 1.100 1.642624 -0.215525 0.772537 4 S 4 2.018 1.100 -1.519525 0.201034 -0.703773 5 C 5 1.925 1.100 -2.316420 -1.266876 -0.007302 6 H 6 1.443 1.100 -2.634110 -1.888621 -0.849887 7 H 7 1.443 1.100 -1.611239 -1.831446 0.607072 8 H 8 1.443 1.100 -3.190444 -0.990097 0.586575 9 H 9 1.443 1.100 2.179301 -1.188044 -1.027268 10 H 10 1.443 1.100 1.678442 0.580946 -1.185685 11 H 11 1.443 1.100 3.084745 1.125887 0.527165 12 N 12 1.830 1.100 -1.102685 1.033183 0.742410 13 H 13 1.443 1.100 -0.092780 1.028925 0.867637 14 H 14 1.443 1.100 -1.443427 1.987833 0.707346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.726344170 A.U. after 8 cycles Convg = 0.5557D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145284 -0.000081738 0.000002145 2 7 0.000037427 0.000347971 -0.000001533 3 8 0.000171095 -0.000114669 0.000007356 4 16 -0.000012873 -0.000118684 0.000007937 5 6 -0.000356566 0.000127031 -0.000058094 6 1 -0.000037393 0.000015000 -0.000008104 7 1 -0.000039399 -0.000010021 0.000007726 8 1 -0.000035639 0.000030403 -0.000008887 9 1 0.000025029 0.000013348 0.000012630 10 1 0.000011188 -0.000032502 0.000009562 11 1 -0.000009049 -0.000009330 -0.000004703 12 7 0.000042830 -0.000174279 0.000020387 13 1 0.000057248 -0.000030853 0.000012469 14 1 0.000000817 0.000038322 0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356566 RMS 0.000097627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000581 Magnitude of corrector gradient = 0.0006165782 Magnitude of analytic gradient = 0.0006326955 Magnitude of difference = 0.0001105081 Angle between gradients (degrees)= 10.0418 Pt259 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.077493 -0.213077 -0.556629 2 7 0 3.046953 0.105864 0.447539 3 8 0 1.642671 -0.215668 0.772558 4 16 0 -1.519584 0.201040 -0.703770 5 6 0 -2.316038 -1.267015 -0.007251 6 1 0 -2.633632 -1.888828 -0.849821 7 1 0 -1.610723 -1.831433 0.607103 8 1 0 -3.190091 -0.990415 0.586660 9 1 0 2.179650 -1.188302 -1.027103 10 1 0 1.678223 0.580541 -1.185785 11 1 0 3.084381 1.126351 0.526993 12 7 0 -1.102753 1.033229 0.742391 13 1 0 -0.092778 1.028770 0.867708 14 1 0 -1.443355 1.987999 0.707252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431757 0.000000 3 O 1.398505 1.476830 0.000000 4 S 3.623825 4.710396 3.514690 0.000000 5 C 4.551453 5.554575 4.169510 1.809603 0.000000 6 H 5.008873 6.158813 4.870149 2.372758 1.094277 7 H 4.192409 5.047031 3.636296 2.420256 1.092459 8 H 5.445990 6.334184 4.897997 2.423915 1.092340 9 H 1.087587 2.145145 2.114981 3.964738 4.610586 10 H 1.088615 2.183228 2.114313 3.256122 4.555933 11 H 1.995527 1.024260 1.984904 4.854634 5.931117 12 N 3.654408 4.262277 3.016290 1.719788 2.706501 13 H 2.877672 3.299425 2.137630 2.278258 3.313468 14 H 4.340335 4.875731 3.792620 2.278161 3.444882 6 7 8 9 10 6 H 0.000000 7 H 1.781086 0.000000 8 H 1.783332 1.789450 0.000000 9 H 4.867222 4.177460 5.610481 0.000000 10 H 4.980236 4.455248 5.413865 1.845376 0.000000 11 H 6.609281 5.549676 6.622179 2.931105 2.282279 12 N 3.662943 2.912494 2.911419 4.340562 3.414179 13 H 4.232993 3.248513 3.708024 3.697248 2.748488 14 H 4.344080 3.824409 3.454935 5.120844 3.912644 11 12 13 14 11 H 0.000000 12 N 4.193705 0.000000 13 H 3.196865 1.017730 0.000000 14 H 4.612518 1.014313 1.664310 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4669285 1.0952006 1.0506083 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.0199691579 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.0154169887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.077493 -0.213077 -0.556629 2 N 2 1.830 1.100 3.046953 0.105864 0.447539 3 O 3 1.750 1.100 1.642671 -0.215668 0.772558 4 S 4 2.018 1.100 -1.519584 0.201040 -0.703770 5 C 5 1.925 1.100 -2.316038 -1.267015 -0.007251 6 H 6 1.443 1.100 -2.633632 -1.888828 -0.849821 7 H 7 1.443 1.100 -1.610723 -1.831433 0.607103 8 H 8 1.443 1.100 -3.190091 -0.990415 0.586660 9 H 9 1.443 1.100 2.179650 -1.188302 -1.027103 10 H 10 1.443 1.100 1.678223 0.580541 -1.185785 11 H 11 1.443 1.100 3.084381 1.126351 0.526993 12 N 12 1.830 1.100 -1.102753 1.033229 0.742391 13 H 13 1.443 1.100 -0.092778 1.028770 0.867708 14 H 14 1.443 1.100 -1.443355 1.987999 0.707252 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.726344128 A.U. after 8 cycles Convg = 0.4003D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163067 -0.000053040 0.000026336 2 7 0.000008152 0.000310505 -0.000018773 3 8 0.000194600 -0.000094567 -0.000000046 4 16 -0.000000057 -0.000103182 -0.000002769 5 6 -0.000372123 0.000118329 -0.000054176 6 1 -0.000038553 0.000012131 -0.000007015 7 1 -0.000035267 -0.000010443 0.000007161 8 1 -0.000039423 0.000026716 -0.000006138 9 1 0.000034783 0.000024547 0.000019094 10 1 0.000009092 -0.000044399 0.000011808 11 1 -0.000029840 -0.000018873 -0.000012508 12 7 0.000092634 -0.000128613 0.000033250 13 1 -0.000011141 -0.000020654 0.000003442 14 1 0.000024078 -0.000018457 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372123 RMS 0.000094954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000064 Magnitude of corrector gradient = 0.0005929581 Magnitude of analytic gradient = 0.0006153739 Magnitude of difference = 0.0001053643 Angle between gradients (degrees)= 9.7770 Pt259 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.077484 -0.212724 -0.556635 2 7 0 3.046972 0.105309 0.447518 3 8 0 1.642682 -0.215487 0.772555 4 16 0 -1.519493 0.201019 -0.703774 5 6 0 -2.316469 -1.266894 -0.007295 6 1 0 -2.634185 -1.888635 -0.849887 7 1 0 -1.611341 -1.831559 0.607143 8 1 0 -3.190545 -0.990031 0.586528 9 1 0 2.179083 -1.187719 -1.027413 10 1 0 1.678710 0.581201 -1.185495 11 1 0 3.084973 1.125606 0.527282 12 7 0 -1.102675 1.033161 0.742428 13 1 0 -0.092718 1.028559 0.867849 14 1 0 -1.443095 1.987993 0.707179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431564 0.000000 3 O 1.398502 1.476682 0.000000 4 S 3.623683 4.710333 3.514595 0.000000 5 C 4.551909 5.554845 4.169952 1.809703 0.000000 6 H 5.009441 6.159108 4.870660 2.372876 1.094288 7 H 4.193142 5.047457 3.636993 2.420396 1.092514 8 H 5.446390 6.334487 4.898430 2.424025 1.092377 9 H 1.087460 2.144895 2.114910 3.963937 4.610520 10 H 1.088486 2.182968 2.114231 3.256547 4.556870 11 H 1.995254 1.024115 1.984664 4.855045 5.931728 12 N 3.654204 4.262330 3.016126 1.719796 2.706591 13 H 2.877450 3.299504 2.137369 2.278269 3.313616 14 H 4.339914 4.875718 3.792310 2.278135 3.444930 6 7 8 9 10 6 H 0.000000 7 H 1.781124 0.000000 8 H 1.783343 1.789548 0.000000 9 H 4.867273 4.177752 5.610418 0.000000 10 H 4.981344 4.456389 5.414655 1.845112 0.000000 11 H 6.609917 5.550366 6.622806 2.930731 2.282007 12 N 3.663043 2.912673 2.911497 4.339882 3.414273 13 H 4.233165 3.248762 3.708151 3.696618 2.748511 14 H 4.344121 3.824564 3.454963 5.119973 3.912409 11 12 13 14 11 H 0.000000 12 N 4.194190 0.000000 13 H 3.197362 1.017725 0.000000 14 H 4.612967 1.014313 1.664285 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4677013 1.0951404 1.0505866 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.0235925477 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.0190408194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.077484 -0.212724 -0.556635 2 N 2 1.830 1.100 3.046972 0.105309 0.447518 3 O 3 1.750 1.100 1.642682 -0.215487 0.772555 4 S 4 2.018 1.100 -1.519493 0.201019 -0.703774 5 C 5 1.925 1.100 -2.316469 -1.266894 -0.007295 6 H 6 1.443 1.100 -2.634185 -1.888635 -0.849887 7 H 7 1.443 1.100 -1.611341 -1.831559 0.607143 8 H 8 1.443 1.100 -3.190545 -0.990031 0.586528 9 H 9 1.443 1.100 2.179083 -1.187719 -1.027413 10 H 10 1.443 1.100 1.678710 0.581201 -1.185495 11 H 11 1.443 1.100 3.084973 1.125606 0.527282 12 N 12 1.830 1.100 -1.102675 1.033161 0.742428 13 H 13 1.443 1.100 -0.092718 1.028559 0.867849 14 H 14 1.443 1.100 -1.443095 1.987993 0.707179 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.726344118 A.U. after 8 cycles Convg = 0.6677D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117972 -0.000072718 0.000002771 2 7 0.000134294 0.000256060 0.000044807 3 8 0.000129372 -0.000120591 0.000022365 4 16 -0.000014343 -0.000136741 0.000015423 5 6 -0.000359490 0.000126378 -0.000042438 6 1 -0.000033132 0.000019492 -0.000005158 7 1 -0.000058760 0.000012861 -0.000011083 8 1 -0.000015115 0.000022883 -0.000016699 9 1 0.000037908 -0.000059534 -0.000012224 10 1 -0.000030005 0.000024261 -0.000033625 11 1 -0.000009328 0.000094202 0.000002016 12 7 0.000084094 -0.000127388 0.000028525 13 1 -0.000005963 -0.000021488 0.000002311 14 1 0.000022496 -0.000017678 0.000003010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359490 RMS 0.000091441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000573 Magnitude of corrector gradient = 0.0005917225 Magnitude of analytic gradient = 0.0005926080 Magnitude of difference = 0.0001568927 Angle between gradients (degrees)= 15.2249 Pt259 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.077451 -0.212980 -0.556644 2 7 0 3.046983 0.105653 0.447547 3 8 0 1.642647 -0.215602 0.772548 4 16 0 -1.519541 0.201034 -0.703765 5 6 0 -2.316211 -1.266948 -0.007279 6 1 0 -2.633830 -1.888733 -0.849861 7 1 0 -1.610964 -1.831420 0.607098 8 1 0 -3.190259 -0.990267 0.586599 9 1 0 2.179466 -1.188198 -1.027195 10 1 0 1.678284 0.580748 -1.185748 11 1 0 3.084557 1.126143 0.527077 12 7 0 -1.102726 1.033214 0.742400 13 1 0 -0.092794 1.028969 0.867630 14 1 0 -1.443517 1.987868 0.707362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431754 0.000000 3 O 1.398503 1.476818 0.000000 4 S 3.623728 4.710389 3.514615 0.000000 5 C 4.551584 5.554706 4.169654 1.809626 0.000000 6 H 5.009021 6.158935 4.870301 2.372785 1.094278 7 H 4.192618 5.047195 3.636513 2.420246 1.092457 8 H 5.446094 6.334316 4.898128 2.423950 1.092338 9 H 1.087601 2.145111 2.114992 3.964495 4.610590 10 H 1.088628 2.183279 2.114324 3.256159 4.556178 11 H 1.995486 1.024273 1.984852 4.854742 5.931333 12 N 3.654318 4.262322 3.016210 1.719783 2.706531 13 H 2.877665 3.299573 2.137698 2.278238 3.313651 14 H 4.340352 4.875944 3.792616 2.278122 3.444726 6 7 8 9 10 6 H 0.000000 7 H 1.781087 0.000000 8 H 1.783332 1.789450 0.000000 9 H 4.867239 4.177560 5.610477 0.000000 10 H 4.980510 4.455558 5.414056 1.845397 0.000000 11 H 6.609492 5.549909 6.622389 2.931062 2.282286 12 N 3.662971 2.912515 2.911451 4.340382 3.414161 13 H 4.233158 3.248776 3.708178 3.697209 2.748450 14 H 4.343942 3.824272 3.454704 5.120751 3.912735 11 12 13 14 11 H 0.000000 12 N 4.193845 0.000000 13 H 3.197026 1.017675 0.000000 14 H 4.612865 1.014264 1.664219 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4672188 1.0951844 1.0506014 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.0204744947 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.0159224291 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.077451 -0.212980 -0.556644 2 N 2 1.830 1.100 3.046983 0.105653 0.447547 3 O 3 1.750 1.100 1.642647 -0.215602 0.772548 4 S 4 2.018 1.100 -1.519541 0.201034 -0.703765 5 C 5 1.925 1.100 -2.316211 -1.266948 -0.007279 6 H 6 1.443 1.100 -2.633830 -1.888733 -0.849861 7 H 7 1.443 1.100 -1.610964 -1.831420 0.607098 8 H 8 1.443 1.100 -3.190259 -0.990267 0.586599 9 H 9 1.443 1.100 2.179466 -1.188198 -1.027195 10 H 10 1.443 1.100 1.678284 0.580748 -1.185748 11 H 11 1.443 1.100 3.084557 1.126143 0.527077 12 N 12 1.830 1.100 -1.102726 1.033214 0.742400 13 H 13 1.443 1.100 -0.092794 1.028969 0.867630 14 H 14 1.443 1.100 -1.443517 1.987868 0.707362 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.726344115 A.U. after 8 cycles Convg = 0.7797D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160152 -0.000068194 0.000014955 2 7 0.000007652 0.000340965 -0.000019754 3 8 0.000187746 -0.000103269 0.000000866 4 16 -0.000006799 -0.000107987 0.000000786 5 6 -0.000363357 0.000121872 -0.000057665 6 1 -0.000038082 0.000013249 -0.000007101 7 1 -0.000036203 -0.000012669 0.000008959 8 1 -0.000039698 0.000029063 -0.000006538 9 1 0.000028254 0.000032537 0.000021220 10 1 0.000016783 -0.000048308 0.000018456 11 1 -0.000020035 -0.000029608 -0.000010226 12 7 0.000061503 -0.000161849 0.000026243 13 1 0.000033683 -0.000027737 0.000009991 14 1 0.000008400 0.000021935 -0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363357 RMS 0.000097665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000550 Magnitude of corrector gradient = 0.0006059890 Magnitude of analytic gradient = 0.0006329418 Magnitude of difference = 0.0001229506 Angle between gradients (degrees)= 11.1154 Pt259 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.077477 -0.212909 -0.556636 2 7 0 3.046939 0.105555 0.447532 3 8 0 1.642652 -0.215564 0.772550 4 16 0 -1.519541 0.201038 -0.703775 5 6 0 -2.316255 -1.266941 -0.007276 6 1 0 -2.633936 -1.888708 -0.849856 7 1 0 -1.611041 -1.831499 0.607112 8 1 0 -3.190311 -0.990191 0.586596 9 1 0 2.179327 -1.188016 -1.027258 10 1 0 1.678494 0.580866 -1.185648 11 1 0 3.084689 1.125937 0.527140 12 7 0 -1.102718 1.033202 0.742414 13 1 0 -0.092736 1.028534 0.867850 14 1 0 -1.443094 1.988072 0.707141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431653 0.000000 3 O 1.398505 1.476746 0.000000 4 S 3.623747 4.710347 3.514621 0.000000 5 C 4.551665 5.554678 4.169708 1.809648 0.000000 6 H 5.009161 6.158949 4.870402 2.372816 1.094284 7 H 4.192769 5.047220 3.636637 2.420331 1.092486 8 H 5.446167 6.334295 4.898179 2.423954 1.092359 9 H 1.087517 2.145013 2.114945 3.964309 4.610515 10 H 1.088541 2.183080 2.114267 3.256363 4.556421 11 H 1.995383 1.024179 1.984773 4.854845 5.931413 12 N 3.654307 4.262293 3.016187 1.719796 2.706541 13 H 2.877528 3.299412 2.137390 2.278273 3.313470 14 H 4.340031 4.875620 3.792376 2.278161 3.444984 6 7 8 9 10 6 H 0.000000 7 H 1.781108 0.000000 8 H 1.783335 1.789501 0.000000 9 H 4.867232 4.177574 5.610408 0.000000 10 H 4.980824 4.455843 5.414271 1.845228 0.000000 11 H 6.609605 5.550018 6.622473 2.930906 2.282132 12 N 3.662992 2.912596 2.911433 4.340204 3.414260 13 H 4.233027 3.248542 3.708008 3.696864 2.748548 14 H 4.344165 3.824570 3.455047 5.120314 3.912440 11 12 13 14 11 H 0.000000 12 N 4.193962 0.000000 13 H 3.197124 1.017752 0.000000 14 H 4.612645 1.014336 1.664334 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4673240 1.0951795 1.0506059 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 296.0224591013 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 296.0179071528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.077477 -0.212909 -0.556636 2 N 2 1.830 1.100 3.046939 0.105555 0.447532 3 O 3 1.750 1.100 1.642652 -0.215564 0.772550 4 S 4 2.018 1.100 -1.519541 0.201038 -0.703775 5 C 5 1.925 1.100 -2.316255 -1.266941 -0.007276 6 H 6 1.443 1.100 -2.633936 -1.888708 -0.849856 7 H 7 1.443 1.100 -1.611041 -1.831499 0.607112 8 H 8 1.443 1.100 -3.190311 -0.990191 0.586596 9 H 9 1.443 1.100 2.179327 -1.188016 -1.027258 10 H 10 1.443 1.100 1.678494 0.580866 -1.185648 11 H 11 1.443 1.100 3.084689 1.125937 0.527140 12 N 12 1.830 1.100 -1.102718 1.033202 0.742414 13 H 13 1.443 1.100 -0.092736 1.028534 0.867850 14 H 14 1.443 1.100 -1.443094 1.988072 0.707141 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.726344116 A.U. after 8 cycles Convg = 0.4457D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139858 -0.000062858 0.000015851 2 7 0.000078275 0.000277829 0.000015406 3 8 0.000158525 -0.000110068 0.000011894 4 16 -0.000004645 -0.000119128 0.000005262 5 6 -0.000370528 0.000122674 -0.000048786 6 1 -0.000034823 0.000016277 -0.000005314 7 1 -0.000046283 0.000001293 -0.000001914 8 1 -0.000026773 0.000023689 -0.000010789 9 1 0.000036922 -0.000022006 0.000002427 10 1 -0.000013630 -0.000005415 -0.000014109 11 1 -0.000019340 0.000044585 -0.000005122 12 7 0.000100486 -0.000112561 0.000033187 13 1 -0.000028123 -0.000017691 -0.000000388 14 1 0.000030079 -0.000036619 0.000002395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370528 RMS 0.000091364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000185 Magnitude of corrector gradient = 0.0005960759 Magnitude of analytic gradient = 0.0005921077 Magnitude of difference = 0.0000735987 Angle between gradients (degrees)= 7.0923 Pt259 Step number 7 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 137 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13313 NET REACTION COORDINATE UP TO THIS POINT = 18.32690 # OF POINTS ALONG THE PATH = 259 # OF STEPS = 7 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082079 -0.215190 -0.556207 2 7 0 3.048482 0.113834 0.447667 3 8 0 1.646639 -0.218268 0.772794 4 16 0 -1.519646 0.199672 -0.703681 5 6 0 -2.327681 -1.263055 -0.008928 6 1 0 -2.647289 -1.882837 -0.852255 7 1 0 -1.627772 -1.832208 0.607370 8 1 0 -3.201506 -0.980541 0.582641 9 1 0 2.192293 -1.190678 -1.024364 10 1 0 1.676812 0.573799 -1.187362 11 1 0 3.077661 1.134807 0.524773 12 7 0 -1.100608 1.029483 0.743183 13 1 0 -0.090814 1.020680 0.869303 14 1 0 -1.437076 1.985653 0.708171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431766 0.000000 3 O 1.398521 1.476876 0.000000 4 S 3.628537 4.711768 3.518524 0.000000 5 C 4.565470 5.568432 4.183048 1.809744 0.000000 6 H 5.023506 6.174002 4.883584 2.372867 1.094294 7 H 4.210897 5.067537 3.654304 2.420555 1.092535 8 H 5.458846 6.346512 4.911387 2.424083 1.092400 9 H 1.087609 2.145154 2.114970 3.976732 4.633197 10 H 1.088623 2.183200 2.114354 3.254422 4.560560 11 H 1.995544 1.024296 1.984982 4.849620 5.937366 12 N 3.656107 4.259189 3.017470 1.719765 2.706863 13 H 2.877658 3.294741 2.136129 2.278134 3.315164 14 H 4.338988 4.867422 3.790876 2.278129 3.444055 6 7 8 9 10 6 H 0.000000 7 H 1.781147 0.000000 8 H 1.783318 1.789577 0.000000 9 H 4.891856 4.203214 5.632023 0.000000 10 H 4.984497 4.464326 5.417275 1.845444 0.000000 11 H 6.616452 5.563372 6.626159 2.931140 2.282217 12 N 3.663229 2.913009 2.911999 4.347014 3.413022 13 H 4.234353 3.251126 3.709915 3.699818 2.748467 14 H 4.343358 3.823950 3.453589 5.124751 3.909307 11 12 13 14 11 H 0.000000 12 N 4.185300 0.000000 13 H 3.189194 1.017678 0.000000 14 H 4.597872 1.014248 1.664199 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4826510 1.0920570 1.0480338 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 295.9003131149 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 295.8957678087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.082079 -0.215190 -0.556207 2 N 2 1.830 1.100 3.048482 0.113834 0.447667 3 O 3 1.750 1.100 1.646639 -0.218268 0.772794 4 S 4 2.018 1.100 -1.519646 0.199672 -0.703681 5 C 5 1.925 1.100 -2.327681 -1.263055 -0.008928 6 H 6 1.443 1.100 -2.647289 -1.882837 -0.852255 7 H 7 1.443 1.100 -1.627772 -1.832208 0.607370 8 H 8 1.443 1.100 -3.201506 -0.980541 0.582641 9 H 9 1.443 1.100 2.192293 -1.190678 -1.024364 10 H 10 1.443 1.100 1.676812 0.573799 -1.187362 11 H 11 1.443 1.100 3.077661 1.134807 0.524773 12 N 12 1.830 1.100 -1.100608 1.029483 0.743183 13 H 13 1.443 1.100 -0.090814 1.020680 0.869303 14 H 14 1.443 1.100 -1.437076 1.985653 0.708171 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.726369282 A.U. after 10 cycles Convg = 0.8918D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177114 -0.000059516 0.000024962 2 7 -0.000015502 0.000331139 -0.000020538 3 8 0.000214567 -0.000088278 -0.000000245 4 16 -0.000027314 -0.000150978 0.000020932 5 6 -0.000354200 0.000130930 -0.000032795 6 1 -0.000030675 0.000022143 -0.000004409 7 1 -0.000069133 0.000023802 -0.000019970 8 1 -0.000002043 0.000020103 -0.000021934 9 1 0.000034196 0.000039902 0.000024291 10 1 0.000002545 -0.000054031 0.000013467 11 1 -0.000031466 -0.000039713 -0.000013240 12 7 0.000049606 -0.000177819 0.000019503 13 1 0.000047713 -0.000034263 0.000012578 14 1 0.000004593 0.000036578 -0.000002602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354200 RMS 0.000100482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt260 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082081 -0.214997 -0.556196 2 7 0 3.048428 0.113668 0.447640 3 8 0 1.646672 -0.218129 0.772824 4 16 0 -1.519665 0.199599 -0.703699 5 6 0 -2.327762 -1.262977 -0.008907 6 1 0 -2.647416 -1.882752 -0.852211 7 1 0 -1.627885 -1.832089 0.607345 8 1 0 -3.201496 -0.980412 0.582696 9 1 0 2.192094 -1.190348 -1.024447 10 1 0 1.676908 0.574028 -1.187228 11 1 0 3.077860 1.134500 0.524878 12 7 0 -1.100599 1.029424 0.743167 13 1 0 -0.090723 1.019824 0.869672 14 1 0 -1.436280 1.985988 0.707692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431619 0.000000 3 O 1.398529 1.476737 0.000000 4 S 3.628529 4.711735 3.518566 0.000000 5 C 4.565578 5.568394 4.183173 1.809665 0.000000 6 H 5.023661 6.173973 4.883738 2.372776 1.094285 7 H 4.211017 5.067483 3.654446 2.420394 1.092466 8 H 5.458857 6.346401 4.911411 2.424003 1.092359 9 H 1.087506 2.144949 2.114918 3.976429 4.633109 10 H 1.088544 2.183069 2.114292 3.254547 4.560747 11 H 1.995354 1.024173 1.984788 4.849812 5.937472 12 N 3.656006 4.259152 3.017411 1.719781 2.706778 13 H 2.877318 3.294465 2.135521 2.278188 3.314729 14 H 4.338273 4.866808 3.790379 2.278192 3.444420 6 7 8 9 10 6 H 0.000000 7 H 1.781098 0.000000 8 H 1.783306 1.789473 0.000000 9 H 4.891824 4.203192 5.631855 0.000000 10 H 4.984755 4.464476 5.417355 1.845246 0.000000 11 H 6.616568 5.563406 6.626198 2.930854 2.282126 12 N 3.663147 2.912857 2.911865 4.346685 3.412969 13 H 4.233971 3.250399 3.709475 3.699162 2.748471 14 H 4.343650 3.824199 3.454148 5.123916 3.908490 11 12 13 14 11 H 0.000000 12 N 4.185476 0.000000 13 H 3.189350 1.017814 0.000000 14 H 4.597381 1.014374 1.664402 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4832802 1.0920475 1.0480490 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 295.9076152156 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 295.9030699772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.082081 -0.214997 -0.556196 2 N 2 1.830 1.100 3.048428 0.113668 0.447640 3 O 3 1.750 1.100 1.646672 -0.218129 0.772824 4 S 4 2.018 1.100 -1.519665 0.199599 -0.703699 5 C 5 1.925 1.100 -2.327762 -1.262977 -0.008907 6 H 6 1.443 1.100 -2.647416 -1.882752 -0.852211 7 H 7 1.443 1.100 -1.627885 -1.832089 0.607345 8 H 8 1.443 1.100 -3.201496 -0.980412 0.582696 9 H 9 1.443 1.100 2.192094 -1.190348 -1.024447 10 H 10 1.443 1.100 1.676908 0.574028 -1.187228 11 H 11 1.443 1.100 3.077860 1.134500 0.524878 12 N 12 1.830 1.100 -1.100599 1.029424 0.743167 13 H 13 1.443 1.100 -0.090723 1.019824 0.869672 14 H 14 1.443 1.100 -1.436280 1.985988 0.707692 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.726369308 A.U. after 8 cycles Convg = 0.9219D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131670 -0.000065538 0.000005962 2 7 0.000088661 0.000285860 0.000021397 3 8 0.000158287 -0.000118257 0.000018720 4 16 -0.000013055 -0.000126476 0.000003191 5 6 -0.000368587 0.000133953 -0.000054621 6 1 -0.000034418 0.000016125 -0.000005722 7 1 -0.000042470 -0.000006133 0.000004406 8 1 -0.000026989 0.000027110 -0.000010427 9 1 0.000037240 -0.000027640 -0.000000194 10 1 -0.000014311 -0.000007254 -0.000012333 11 1 -0.000018964 0.000058061 -0.000003635 12 7 0.000120701 -0.000089375 0.000035784 13 1 -0.000060928 -0.000013764 -0.000004938 14 1 0.000043163 -0.000066671 0.000002408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368587 RMS 0.000093776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000453 Magnitude of corrector gradient = 0.0006076344 Magnitude of analytic gradient = 0.0006077369 Magnitude of difference = 0.0001353160 Angle between gradients (degrees)= 12.7848 Pt260 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 138 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13385 NET REACTION COORDINATE UP TO THIS POINT = 18.46075 # OF POINTS ALONG THE PATH = 260 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.086604 -0.217434 -0.555727 2 7 0 3.049876 0.122330 0.447745 3 8 0 1.650674 -0.220973 0.773137 4 16 0 -1.519787 0.198173 -0.703621 5 6 0 -2.338912 -1.259109 -0.010491 6 1 0 -2.660547 -1.876931 -0.854490 7 1 0 -1.644290 -1.832731 0.607602 8 1 0 -3.212303 -0.970811 0.578899 9 1 0 2.205395 -1.193224 -1.021369 10 1 0 1.674675 0.566536 -1.189005 11 1 0 3.070292 1.143834 0.522324 12 7 0 -1.098531 1.025765 0.743831 13 1 0 -0.088933 1.012664 0.870718 14 1 0 -1.430905 1.983298 0.708877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431883 0.000000 3 O 1.398545 1.476992 0.000000 4 S 3.633271 4.713089 3.522544 0.000000 5 C 4.579035 5.581880 4.196259 1.809714 0.000000 6 H 5.037722 6.188844 4.896733 2.372795 1.094298 7 H 4.228722 5.087534 3.671777 2.420614 1.092511 8 H 5.471140 6.358227 4.924280 2.424045 1.092387 9 H 1.087704 2.145257 2.115004 3.989226 4.655850 10 H 1.088731 2.183448 2.114415 3.252057 4.564072 11 H 1.995717 1.024427 1.985176 4.844176 5.942854 12 N 3.657798 4.255954 3.018831 1.719733 2.707064 13 H 2.877646 3.289942 2.134857 2.277999 3.316608 14 H 4.337663 4.858888 3.789336 2.278096 3.443133 6 7 8 9 10 6 H 0.000000 7 H 1.781136 0.000000 8 H 1.783281 1.789524 0.000000 9 H 4.916574 4.228781 5.653475 0.000000 10 H 4.987643 4.472114 5.419546 1.845676 0.000000 11 H 6.622927 5.576244 6.629173 2.931361 2.282470 12 N 3.663355 2.913316 2.912310 4.353823 3.411367 13 H 4.235482 3.253404 3.711439 3.702685 2.748054 14 H 4.342523 3.823331 3.452105 5.129008 3.905612 11 12 13 14 11 H 0.000000 12 N 4.176373 0.000000 13 H 3.181083 1.017625 0.000000 14 H 4.582606 1.014181 1.664095 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4982868 1.0890010 1.0455198 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 295.7842327085 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 295.7796934432 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.086604 -0.217434 -0.555727 2 N 2 1.830 1.100 3.049876 0.122330 0.447745 3 O 3 1.750 1.100 1.650674 -0.220973 0.773137 4 S 4 2.018 1.100 -1.519787 0.198173 -0.703621 5 C 5 1.925 1.100 -2.338912 -1.259109 -0.010491 6 H 6 1.443 1.100 -2.660547 -1.876931 -0.854490 7 H 7 1.443 1.100 -1.644290 -1.832731 0.607602 8 H 8 1.443 1.100 -3.212303 -0.970811 0.578899 9 H 9 1.443 1.100 2.205395 -1.193224 -1.021369 10 H 10 1.443 1.100 1.674675 0.566536 -1.189005 11 H 11 1.443 1.100 3.070292 1.143834 0.522324 12 N 12 1.830 1.100 -1.098531 1.025765 0.743831 13 H 13 1.443 1.100 -0.088933 1.012664 0.870718 14 H 14 1.443 1.100 -1.430905 1.983298 0.708877 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.726394740 A.U. after 10 cycles Convg = 0.9114D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203305 -0.000054826 0.000029523 2 7 -0.000111414 0.000409349 -0.000065671 3 8 0.000264026 -0.000077490 -0.000009268 4 16 -0.000020697 -0.000145652 0.000012387 5 6 -0.000354835 0.000125811 -0.000037364 6 1 -0.000030416 0.000022850 -0.000003454 7 1 -0.000060862 0.000016803 -0.000013203 8 1 -0.000011092 0.000022117 -0.000017187 9 1 0.000026323 0.000102801 0.000045460 10 1 0.000028389 -0.000106740 0.000050465 11 1 -0.000037856 -0.000135676 -0.000021204 12 7 0.000009061 -0.000225667 0.000011196 13 1 0.000109451 -0.000046874 0.000024292 14 1 -0.000013383 0.000093196 -0.000005973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409349 RMS 0.000119515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt261 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.086580 -0.217110 -0.555702 2 7 0 3.049726 0.121966 0.447651 3 8 0 1.650726 -0.220768 0.773205 4 16 0 -1.519782 0.198112 -0.703656 5 6 0 -2.339093 -1.258991 -0.010480 6 1 0 -2.660814 -1.876769 -0.854467 7 1 0 -1.644576 -1.832658 0.607611 8 1 0 -3.212422 -0.970541 0.578900 9 1 0 2.204888 -1.192579 -1.021562 10 1 0 1.674947 0.566956 -1.188674 11 1 0 3.070715 1.143132 0.522507 12 7 0 -1.098497 1.025676 0.743850 13 1 0 -0.088714 1.010848 0.871595 14 1 0 -1.429189 1.984062 0.707958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431551 0.000000 3 O 1.398562 1.476703 0.000000 4 S 3.633200 4.712929 3.522598 0.000000 5 C 4.579231 5.581782 4.196513 1.809672 0.000000 6 H 5.038004 6.188758 4.897044 2.372727 1.094290 7 H 4.229044 5.087495 3.672142 2.420541 1.092466 8 H 5.471234 6.358089 4.924441 2.423991 1.092372 9 H 1.087457 2.144846 2.114876 3.988515 4.655583 10 H 1.088510 2.183023 2.114253 3.252319 4.564508 11 H 1.995323 1.024121 1.984803 4.844502 5.943087 12 N 3.657604 4.255841 3.018727 1.719771 2.706989 13 H 2.876970 3.289322 2.133591 2.278138 3.315785 14 H 4.336199 4.857555 3.788325 2.278263 3.444049 6 7 8 9 10 6 H 0.000000 7 H 1.781112 0.000000 8 H 1.783273 1.789472 0.000000 9 H 4.916411 4.228744 5.653143 0.000000 10 H 4.988217 4.472585 5.419833 1.845190 0.000000 11 H 6.623163 5.576427 6.629375 2.930759 2.282167 12 N 3.663283 2.913217 2.912176 4.353124 3.411314 13 H 4.234776 3.252064 3.710677 3.701316 2.748135 14 H 4.343282 3.824109 3.453442 5.127261 3.903981 11 12 13 14 11 H 0.000000 12 N 4.176736 0.000000 13 H 3.181407 1.017940 0.000000 14 H 4.581560 1.014470 1.664571 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4991914 1.0890001 1.0455622 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 295.7966898455 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 295.7921507093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.086580 -0.217110 -0.555702 2 N 2 1.830 1.100 3.049726 0.121966 0.447651 3 O 3 1.750 1.100 1.650726 -0.220768 0.773205 4 S 4 2.018 1.100 -1.519782 0.198112 -0.703656 5 C 5 1.925 1.100 -2.339093 -1.258991 -0.010480 6 H 6 1.443 1.100 -2.660814 -1.876769 -0.854467 7 H 7 1.443 1.100 -1.644576 -1.832658 0.607611 8 H 8 1.443 1.100 -3.212422 -0.970541 0.578900 9 H 9 1.443 1.100 2.204888 -1.192579 -1.021562 10 H 10 1.443 1.100 1.674947 0.566956 -1.188674 11 H 11 1.443 1.100 3.070715 1.143132 0.522507 12 N 12 1.830 1.100 -1.098497 1.025676 0.743850 13 H 13 1.443 1.100 -0.088714 1.010848 0.871595 14 H 14 1.443 1.100 -1.429189 1.984062 0.707958 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.726394811 A.U. after 9 cycles Convg = 0.4788D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114176 -0.000058857 0.000007241 2 7 0.000125862 0.000257992 0.000035203 3 8 0.000148323 -0.000129408 0.000030090 4 16 -0.000007070 -0.000136913 0.000001426 5 6 -0.000380386 0.000142281 -0.000052312 6 1 -0.000031423 0.000015981 -0.000004527 7 1 -0.000042431 -0.000001902 0.000001377 8 1 -0.000020504 0.000023795 -0.000010996 9 1 0.000042854 -0.000058904 -0.000011584 10 1 -0.000031455 0.000011943 -0.000027238 11 1 -0.000024030 0.000106008 -0.000001498 12 7 0.000176682 -0.000027820 0.000046306 13 1 -0.000143957 -0.000001076 -0.000017150 14 1 0.000073359 -0.000143120 0.000003662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380386 RMS 0.000101261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002469 Magnitude of corrector gradient = 0.0006209808 Magnitude of analytic gradient = 0.0006562442 Magnitude of difference = 0.0003067685 Angle between gradients (degrees)= 27.6176 Pt261 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.086470 -0.217189 -0.555702 2 7 0 3.049754 0.122136 0.447645 3 8 0 1.650707 -0.220869 0.773227 4 16 0 -1.519763 0.198105 -0.703655 5 6 0 -2.339014 -1.258997 -0.010459 6 1 0 -2.660733 -1.876805 -0.854421 7 1 0 -1.644454 -1.832636 0.607614 8 1 0 -3.212310 -0.970580 0.578964 9 1 0 2.205049 -1.192787 -1.021508 10 1 0 1.674531 0.566807 -1.188748 11 1 0 3.070393 1.143479 0.522404 12 7 0 -1.098448 1.025683 0.743818 13 1 0 -0.088874 1.011956 0.871005 14 1 0 -1.430111 1.983468 0.708429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431700 0.000000 3 O 1.398555 1.476817 0.000000 4 S 3.633081 4.712934 3.522584 0.000000 5 C 4.579035 5.581774 4.196396 1.809651 0.000000 6 H 5.037806 6.188764 4.896925 2.372719 1.094287 7 H 4.228802 5.087466 3.671962 2.420513 1.092469 8 H 5.471027 6.358043 4.924300 2.423974 1.092360 9 H 1.087579 2.144985 2.114946 3.988714 4.655654 10 H 1.088618 2.183290 2.114320 3.251887 4.564040 11 H 1.995453 1.024283 1.984909 4.844222 5.942854 12 N 3.657484 4.255784 3.018710 1.719759 2.706972 13 H 2.877223 3.289681 2.134375 2.278015 3.316223 14 H 4.336734 4.858164 3.788765 2.278057 3.443324 6 7 8 9 10 6 H 0.000000 7 H 1.781101 0.000000 8 H 1.783277 1.789451 0.000000 9 H 4.916465 4.228726 5.653200 0.000000 10 H 4.987738 4.472125 5.419370 1.845424 0.000000 11 H 6.622958 5.576226 6.629087 2.930977 2.282329 12 N 3.663269 2.913187 2.912156 4.353284 3.410981 13 H 4.235150 3.252830 3.711009 3.701970 2.747788 14 H 4.342654 3.823448 3.452447 5.127931 3.904486 11 12 13 14 11 H 0.000000 12 N 4.176379 0.000000 13 H 3.181162 1.017647 0.000000 14 H 4.582000 1.014202 1.664087 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4990452 1.0890324 1.0455848 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 295.7959217197 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 295.7913822850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.086470 -0.217189 -0.555702 2 N 2 1.830 1.100 3.049754 0.122136 0.447645 3 O 3 1.750 1.100 1.650707 -0.220869 0.773227 4 S 4 2.018 1.100 -1.519763 0.198105 -0.703655 5 C 5 1.925 1.100 -2.339014 -1.258997 -0.010459 6 H 6 1.443 1.100 -2.660733 -1.876805 -0.854421 7 H 7 1.443 1.100 -1.644454 -1.832636 0.607614 8 H 8 1.443 1.100 -3.212310 -0.970580 0.578964 9 H 9 1.443 1.100 2.205049 -1.192787 -1.021508 10 H 10 1.443 1.100 1.674531 0.566807 -1.188748 11 H 11 1.443 1.100 3.070393 1.143479 0.522404 12 N 12 1.830 1.100 -1.098448 1.025683 0.743818 13 H 13 1.443 1.100 -0.088874 1.011956 0.871005 14 H 14 1.443 1.100 -1.430111 1.983468 0.708429 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.726394863 A.U. after 8 cycles Convg = 0.8083D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151316 -0.000077307 0.000010974 2 7 0.000015755 0.000371571 -0.000014553 3 8 0.000192294 -0.000117643 0.000013797 4 16 -0.000006072 -0.000130473 0.000006558 5 6 -0.000364863 0.000125892 -0.000049355 6 1 -0.000035020 0.000016133 -0.000006190 7 1 -0.000043515 -0.000001337 0.000001058 8 1 -0.000028227 0.000026322 -0.000010259 9 1 0.000027784 0.000020325 0.000015180 10 1 0.000005442 -0.000041452 0.000011968 11 1 -0.000017514 -0.000021983 -0.000007619 12 7 0.000016524 -0.000208153 0.000010031 13 1 0.000097261 -0.000039606 0.000018515 14 1 -0.000011165 0.000077710 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371571 RMS 0.000104363 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001076 Magnitude of corrector gradient = 0.0006373305 Magnitude of analytic gradient = 0.0006763466 Magnitude of difference = 0.0001831318 Angle between gradients (degrees)= 15.6634 Pt261 Step number 3 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.086533 -0.217294 -0.555696 2 7 0 3.049718 0.122347 0.447640 3 8 0 1.650747 -0.220923 0.773233 4 16 0 -1.519788 0.198103 -0.703649 5 6 0 -2.338796 -1.259088 -0.010433 6 1 0 -2.660421 -1.876933 -0.854399 7 1 0 -1.644146 -1.832609 0.607617 8 1 0 -3.212106 -0.970808 0.579010 9 1 0 2.205243 -1.192896 -1.021420 10 1 0 1.674465 0.566567 -1.188795 11 1 0 3.070240 1.143660 0.522336 12 7 0 -1.098542 1.025736 0.743806 13 1 0 -0.088843 1.011462 0.871291 14 1 0 -1.429753 1.983826 0.708177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431700 0.000000 3 O 1.398562 1.476809 0.000000 4 S 3.633180 4.712918 3.522649 0.000000 5 C 4.578885 5.581602 4.196233 1.809621 0.000000 6 H 5.037578 6.188547 4.896705 2.372666 1.094282 7 H 4.228535 5.087220 3.671687 2.420471 1.092452 8 H 5.470915 6.357883 4.924163 2.423945 1.092346 9 H 1.087561 2.145027 2.114942 3.988949 4.655617 10 H 1.088602 2.183248 2.114298 3.251828 4.563751 11 H 1.995502 1.024246 1.984942 4.844117 5.942618 12 N 3.657668 4.255807 3.018877 1.719753 2.706940 13 H 2.877219 3.289463 2.134141 2.278068 3.315890 14 H 4.336655 4.857844 3.788750 2.278193 3.443726 6 7 8 9 10 6 H 0.000000 7 H 1.781087 0.000000 8 H 1.783279 1.789418 0.000000 9 H 4.916349 4.228569 5.653173 0.000000 10 H 4.987359 4.471726 5.419154 1.845386 0.000000 11 H 6.622677 5.575920 6.628880 2.931023 2.282365 12 N 3.663224 2.913137 2.912128 4.353544 3.411064 13 H 4.234837 3.252266 3.710740 3.701942 2.747934 14 H 4.343000 3.823775 3.453017 5.127988 3.904267 11 12 13 14 11 H 0.000000 12 N 4.176326 0.000000 13 H 3.181045 1.017816 0.000000 14 H 4.581523 1.014350 1.664374 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4986213 1.0890553 1.0455918 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 295.7952212685 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 295.7906817437 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.086533 -0.217294 -0.555696 2 N 2 1.830 1.100 3.049718 0.122347 0.447640 3 O 3 1.750 1.100 1.650747 -0.220923 0.773233 4 S 4 2.018 1.100 -1.519788 0.198103 -0.703649 5 C 5 1.925 1.100 -2.338796 -1.259088 -0.010433 6 H 6 1.443 1.100 -2.660421 -1.876933 -0.854399 7 H 7 1.443 1.100 -1.644146 -1.832609 0.607617 8 H 8 1.443 1.100 -3.212106 -0.970808 0.579010 9 H 9 1.443 1.100 2.205243 -1.192896 -1.021420 10 H 10 1.443 1.100 1.674465 0.566567 -1.188795 11 H 11 1.443 1.100 3.070240 1.143660 0.522336 12 N 12 1.830 1.100 -1.098542 1.025736 0.743806 13 H 13 1.443 1.100 -0.088843 1.011462 0.871291 14 H 14 1.443 1.100 -1.429753 1.983826 0.708177 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.726394866 A.U. after 7 cycles Convg = 0.6974D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149613 -0.000057322 0.000024270 2 7 0.000025722 0.000322723 -0.000015799 3 8 0.000191450 -0.000114344 0.000014707 4 16 -0.000002368 -0.000120545 -0.000006300 5 6 -0.000369999 0.000127858 -0.000054158 6 1 -0.000037494 0.000012512 -0.000006487 7 1 -0.000036034 -0.000008999 0.000006691 8 1 -0.000037436 0.000028092 -0.000006110 9 1 0.000036514 0.000008960 0.000014172 10 1 -0.000001248 -0.000034484 0.000004884 11 1 -0.000029119 0.000007417 -0.000011236 12 7 0.000116806 -0.000109384 0.000036454 13 1 -0.000042618 -0.000016932 -0.000000381 14 1 0.000036210 -0.000045552 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369999 RMS 0.000096802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000203 Magnitude of corrector gradient = 0.0006161648 Magnitude of analytic gradient = 0.0006273456 Magnitude of difference = 0.0000999998 Angle between gradients (degrees)= 9.1675 Pt261 Step number 4 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.086497 -0.217101 -0.555694 2 7 0 3.049720 0.122069 0.447612 3 8 0 1.650755 -0.220862 0.773246 4 16 0 -1.519743 0.198099 -0.703661 5 6 0 -2.339009 -1.259013 -0.010444 6 1 0 -2.660717 -1.876839 -0.854401 7 1 0 -1.644442 -1.832663 0.607645 8 1 0 -3.212322 -0.970580 0.578971 9 1 0 2.204947 -1.192576 -1.021593 10 1 0 1.674631 0.566916 -1.188617 11 1 0 3.070489 1.143296 0.522476 12 7 0 -1.098462 1.025688 0.743834 13 1 0 -0.088817 1.011389 0.871328 14 1 0 -1.429566 1.983771 0.708113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431593 0.000000 3 O 1.398559 1.476733 0.000000 4 S 3.633077 4.712876 3.522619 0.000000 5 C 4.579081 5.581720 4.196445 1.809675 0.000000 6 H 5.037856 6.188697 4.896968 2.372744 1.094289 7 H 4.228865 5.087410 3.672009 2.420551 1.092488 8 H 5.471076 6.358011 4.924362 2.424000 1.092373 9 H 1.087494 2.144877 2.114900 3.988530 4.655574 10 H 1.088534 2.183118 2.114254 3.251958 4.564144 11 H 1.995337 1.024178 1.984807 4.844279 5.942875 12 N 3.657493 4.255783 3.018766 1.719774 2.706982 13 H 2.877076 3.289504 2.134051 2.278065 3.315963 14 H 4.336328 4.857756 3.788539 2.278127 3.443698 6 7 8 9 10 6 H 0.000000 7 H 1.781108 0.000000 8 H 1.783291 1.789485 0.000000 9 H 4.916386 4.228702 5.653130 0.000000 10 H 4.987873 4.472223 5.419462 1.845248 0.000000 11 H 6.622970 5.576214 6.629131 2.930803 2.282208 12 N 3.663286 2.913214 2.912159 4.353152 3.410994 13 H 4.234935 3.252404 3.710789 3.701615 2.747849 14 H 4.342982 3.823798 3.452981 5.127450 3.903985 11 12 13 14 11 H 0.000000 12 N 4.176480 0.000000 13 H 3.181244 1.017764 0.000000 14 H 4.581633 1.014311 1.664264 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4990502 1.0890325 1.0455932 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 295.7978859703 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 295.7933465709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.086497 -0.217101 -0.555694 2 N 2 1.830 1.100 3.049720 0.122069 0.447612 3 O 3 1.750 1.100 1.650755 -0.220862 0.773246 4 S 4 2.018 1.100 -1.519743 0.198099 -0.703661 5 C 5 1.925 1.100 -2.339009 -1.259013 -0.010444 6 H 6 1.443 1.100 -2.660717 -1.876839 -0.854401 7 H 7 1.443 1.100 -1.644442 -1.832663 0.607645 8 H 8 1.443 1.100 -3.212322 -0.970580 0.578971 9 H 9 1.443 1.100 2.204947 -1.192576 -1.021593 10 H 10 1.443 1.100 1.674631 0.566916 -1.188617 11 H 11 1.443 1.100 3.070489 1.143296 0.522476 12 N 12 1.830 1.100 -1.098462 1.025688 0.743834 13 H 13 1.443 1.100 -0.088817 1.011389 0.871328 14 H 14 1.443 1.100 -1.429566 1.983771 0.708113 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.726394856 A.U. after 8 cycles Convg = 0.4846D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123970 -0.000074494 0.000009008 2 7 0.000091665 0.000308107 0.000019609 3 8 0.000157789 -0.000129701 0.000027139 4 16 -0.000008143 -0.000139531 0.000008999 5 6 -0.000364488 0.000129813 -0.000043921 6 1 -0.000034329 0.000018106 -0.000005425 7 1 -0.000051434 0.000006845 -0.000005243 8 1 -0.000020309 0.000023681 -0.000013821 9 1 0.000037251 -0.000035367 -0.000003393 10 1 -0.000019660 0.000001888 -0.000019261 11 1 -0.000016232 0.000061105 -0.000002243 12 7 0.000079266 -0.000134200 0.000022234 13 1 0.000003237 -0.000024094 0.000003466 14 1 0.000021416 -0.000012161 0.000002854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364488 RMS 0.000094775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000149 Magnitude of corrector gradient = 0.0006200909 Magnitude of analytic gradient = 0.0006142131 Magnitude of difference = 0.0000833606 Angle between gradients (degrees)= 7.7258 Pt261 Step number 5 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.086502 -0.217271 -0.555700 2 7 0 3.049736 0.122306 0.447635 3 8 0 1.650749 -0.220921 0.773237 4 16 0 -1.519775 0.198104 -0.703645 5 6 0 -2.338842 -1.259078 -0.010441 6 1 0 -2.660466 -1.876926 -0.854406 7 1 0 -1.644190 -1.832602 0.607613 8 1 0 -3.212151 -0.970792 0.579002 9 1 0 2.205215 -1.192887 -1.021447 10 1 0 1.674407 0.566609 -1.188791 11 1 0 3.070236 1.143646 0.522340 12 7 0 -1.098511 1.025728 0.743804 13 1 0 -0.088885 1.011865 0.871083 14 1 0 -1.430095 1.983594 0.708387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431717 0.000000 3 O 1.398559 1.476816 0.000000 4 S 3.633133 4.712921 3.522639 0.000000 5 C 4.578901 5.581651 4.196279 1.809636 0.000000 6 H 5.037597 6.188590 4.896749 2.372690 1.094283 7 H 4.228552 5.087259 3.671726 2.420464 1.092457 8 H 5.470928 6.357936 4.924209 2.423971 1.092346 9 H 1.087584 2.145029 2.114956 3.988910 4.655638 10 H 1.088620 2.183306 2.114312 3.251763 4.563749 11 H 1.995495 1.024274 1.984927 4.844098 5.942648 12 N 3.657604 4.255801 3.018846 1.719748 2.706962 13 H 2.877288 3.289615 2.134399 2.278030 3.316108 14 H 4.336840 4.858115 3.788891 2.278125 3.443466 6 7 8 9 10 6 H 0.000000 7 H 1.781090 0.000000 8 H 1.783281 1.789424 0.000000 9 H 4.916367 4.228592 5.653194 0.000000 10 H 4.987364 4.471730 5.419145 1.845423 0.000000 11 H 6.622706 5.575943 6.628909 2.931028 2.282385 12 N 3.663247 2.913137 2.912168 4.353500 3.410981 13 H 4.235027 3.252596 3.710934 3.702092 2.747823 14 H 4.342782 3.823526 3.452660 5.128141 3.904493 11 12 13 14 11 H 0.000000 12 N 4.176291 0.000000 13 H 3.181042 1.017712 0.000000 14 H 4.581823 1.014254 1.664204 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4986825 1.0890520 1.0455899 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 295.7952683535 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 295.7907288199 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.086502 -0.217271 -0.555700 2 N 2 1.830 1.100 3.049736 0.122306 0.447635 3 O 3 1.750 1.100 1.650749 -0.220921 0.773237 4 S 4 2.018 1.100 -1.519775 0.198104 -0.703645 5 C 5 1.925 1.100 -2.338842 -1.259078 -0.010441 6 H 6 1.443 1.100 -2.660466 -1.876926 -0.854406 7 H 7 1.443 1.100 -1.644190 -1.832602 0.607613 8 H 8 1.443 1.100 -3.212151 -0.970792 0.579002 9 H 9 1.443 1.100 2.205215 -1.192887 -1.021447 10 H 10 1.443 1.100 1.674407 0.566609 -1.188791 11 H 11 1.443 1.100 3.070236 1.143646 0.522340 12 N 12 1.830 1.100 -1.098511 1.025728 0.743804 13 H 13 1.443 1.100 -0.088885 1.011865 0.871083 14 H 14 1.443 1.100 -1.430095 1.983594 0.708387 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.726394844 A.U. after 8 cycles Convg = 0.6875D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153615 -0.000068953 0.000019453 2 7 0.000011810 0.000353023 -0.000022943 3 8 0.000192255 -0.000116037 0.000013130 4 16 -0.000006741 -0.000122807 -0.000001383 5 6 -0.000360380 0.000125683 -0.000053636 6 1 -0.000037368 0.000014212 -0.000006387 7 1 -0.000039499 -0.000008096 0.000005785 8 1 -0.000036869 0.000029484 -0.000007177 9 1 0.000031513 0.000022937 0.000018749 10 1 0.000006620 -0.000041966 0.000012463 11 1 -0.000022844 -0.000014666 -0.000010741 12 7 0.000059120 -0.000175595 0.000023172 13 1 0.000042700 -0.000030898 0.000012013 14 1 0.000006068 0.000033680 -0.000002499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360380 RMS 0.000099705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000274 Magnitude of corrector gradient = 0.0006220960 Magnitude of analytic gradient = 0.0006461602 Magnitude of difference = 0.0001082237 Angle between gradients (degrees)= 9.5464 Pt261 Step number 6 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.086510 -0.217199 -0.555694 2 7 0 3.049695 0.122205 0.447620 3 8 0 1.650747 -0.220895 0.773242 4 16 0 -1.519776 0.198109 -0.703661 5 6 0 -2.338874 -1.259053 -0.010431 6 1 0 -2.660539 -1.876902 -0.854383 7 1 0 -1.644242 -1.832623 0.607629 8 1 0 -3.212182 -0.970705 0.579012 9 1 0 2.205085 -1.192721 -1.021508 10 1 0 1.674542 0.566725 -1.188695 11 1 0 3.070343 1.143458 0.522401 12 7 0 -1.098505 1.025716 0.743827 13 1 0 -0.088810 1.011197 0.871425 14 1 0 -1.429425 1.983921 0.708008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431629 0.000000 3 O 1.398562 1.476754 0.000000 4 S 3.633135 4.712884 3.522645 0.000000 5 C 4.578951 5.581609 4.196307 1.809644 0.000000 6 H 5.037688 6.188572 4.896806 2.372706 1.094286 7 H 4.228644 5.087240 3.671791 2.420506 1.092472 8 H 5.470966 6.357895 4.924228 2.423967 1.092361 9 H 1.087513 2.144932 2.114915 3.988737 4.655561 10 H 1.088551 2.183156 2.114263 3.251892 4.563911 11 H 1.995396 1.024195 1.984850 4.844182 5.942692 12 N 3.657583 4.255777 3.018823 1.719774 2.706951 13 H 2.877089 3.289397 2.133951 2.278085 3.315794 14 H 4.336320 4.857603 3.788526 2.278178 3.443854 6 7 8 9 10 6 H 0.000000 7 H 1.781095 0.000000 8 H 1.783291 1.789457 0.000000 9 H 4.916333 4.228580 5.653118 0.000000 10 H 4.987585 4.471911 5.419276 1.845285 0.000000 11 H 6.622772 5.575987 6.628952 2.930880 2.282264 12 N 3.663252 2.913157 2.912128 4.353341 3.411027 13 H 4.234775 3.252118 3.710646 3.701675 2.747919 14 H 4.343117 3.823903 3.453213 5.127567 3.903913 11 12 13 14 11 H 0.000000 12 N 4.176384 0.000000 13 H 3.181125 1.017830 0.000000 14 H 4.581346 1.014371 1.664376 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4987995 1.0890527 1.0456021 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 295.7972336809 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 295.7926941779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.086510 -0.217199 -0.555694 2 N 2 1.830 1.100 3.049695 0.122205 0.447620 3 O 3 1.750 1.100 1.650747 -0.220895 0.773242 4 S 4 2.018 1.100 -1.519776 0.198109 -0.703661 5 C 5 1.925 1.100 -2.338874 -1.259053 -0.010431 6 H 6 1.443 1.100 -2.660539 -1.876902 -0.854383 7 H 7 1.443 1.100 -1.644242 -1.832623 0.607629 8 H 8 1.443 1.100 -3.212182 -0.970705 0.579012 9 H 9 1.443 1.100 2.205085 -1.192721 -1.021508 10 H 10 1.443 1.100 1.674542 0.566725 -1.188695 11 H 11 1.443 1.100 3.070343 1.143458 0.522401 12 N 12 1.830 1.100 -1.098505 1.025716 0.743827 13 H 13 1.443 1.100 -0.088810 1.011197 0.871425 14 H 14 1.443 1.100 -1.429425 1.983921 0.708008 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.726394837 A.U. after 7 cycles Convg = 0.8689D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132392 -0.000067253 0.000017044 2 7 0.000071559 0.000307424 0.000007260 3 8 0.000168076 -0.000126297 0.000023211 4 16 -0.000002930 -0.000129675 0.000000960 5 6 -0.000369441 0.000128761 -0.000047822 6 1 -0.000035945 0.000015938 -0.000005650 7 1 -0.000044671 -0.000000477 0.000000386 8 1 -0.000027813 0.000024869 -0.000010395 9 1 0.000038161 -0.000022686 0.000002468 10 1 -0.000014800 -0.000007671 -0.000013004 11 1 -0.000021346 0.000047784 -0.000005651 12 7 0.000117724 -0.000094545 0.000032174 13 1 -0.000051090 -0.000015058 -0.000003955 14 1 0.000040124 -0.000061115 0.000002975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369441 RMS 0.000095275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000273 Magnitude of corrector gradient = 0.0006181367 Magnitude of analytic gradient = 0.0006174539 Magnitude of difference = 0.0001121168 Angle between gradients (degrees)= 10.4121 Pt261 Step number 7 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.086489 -0.217188 -0.555697 2 7 0 3.049725 0.122179 0.447622 3 8 0 1.650746 -0.220893 0.773241 4 16 0 -1.519747 0.198104 -0.703650 5 6 0 -2.338936 -1.259048 -0.010445 6 1 0 -2.660610 -1.876880 -0.854410 7 1 0 -1.644334 -1.832649 0.607635 8 1 0 -3.212256 -0.970681 0.578975 9 1 0 2.205078 -1.192736 -1.021520 10 1 0 1.674503 0.566758 -1.188707 11 1 0 3.070354 1.143466 0.522404 12 7 0 -1.098482 1.025714 0.743813 13 1 0 -0.088879 1.011845 0.871101 14 1 0 -1.430031 1.983574 0.708363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431657 0.000000 3 O 1.398557 1.476776 0.000000 4 S 3.633084 4.712883 3.522612 0.000000 5 C 4.578992 5.581692 4.196367 1.809668 0.000000 6 H 5.037733 6.188654 4.896869 2.372731 1.094288 7 H 4.228724 5.087352 3.671885 2.420527 1.092480 8 H 5.471008 6.357987 4.924298 2.423999 1.092364 9 H 1.087543 2.144949 2.114931 3.988709 4.655614 10 H 1.088579 2.183222 2.114284 3.251833 4.563942 11 H 1.995413 1.024230 1.984862 4.844166 5.942762 12 N 3.657537 4.255788 3.018800 1.719754 2.706986 13 H 2.877238 3.289631 2.134365 2.278026 3.316148 14 H 4.336717 4.858085 3.788809 2.278098 3.443456 6 7 8 9 10 6 H 0.000000 7 H 1.781108 0.000000 8 H 1.783284 1.789466 0.000000 9 H 4.916390 4.228665 5.653176 0.000000 10 H 4.987616 4.471988 5.419301 1.845340 0.000000 11 H 6.622843 5.576093 6.629027 2.930912 2.282300 12 N 3.663279 2.913202 2.912182 4.353325 3.410971 13 H 4.235082 3.252692 3.710961 3.701949 2.747804 14 H 4.342773 3.823563 3.452635 5.127910 3.904404 11 12 13 14 11 H 0.000000 12 N 4.176372 0.000000 13 H 3.181141 1.017691 0.000000 14 H 4.581902 1.014237 1.664161 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4988543 1.0890456 1.0455931 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 295.7967488025 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 295.7922093462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.086489 -0.217188 -0.555697 2 N 2 1.830 1.100 3.049725 0.122179 0.447622 3 O 3 1.750 1.100 1.650746 -0.220893 0.773241 4 S 4 2.018 1.100 -1.519747 0.198104 -0.703650 5 C 5 1.925 1.100 -2.338936 -1.259048 -0.010445 6 H 6 1.443 1.100 -2.660610 -1.876880 -0.854410 7 H 7 1.443 1.100 -1.644334 -1.832649 0.607635 8 H 8 1.443 1.100 -3.212256 -0.970681 0.578975 9 H 9 1.443 1.100 2.205078 -1.192736 -1.021520 10 H 10 1.443 1.100 1.674503 0.566758 -1.188707 11 H 11 1.443 1.100 3.070354 1.143466 0.522404 12 N 12 1.830 1.100 -1.098482 1.025714 0.743813 13 H 13 1.443 1.100 -0.088879 1.011845 0.871101 14 H 14 1.443 1.100 -1.430031 1.983574 0.708363 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.726394834 A.U. after 7 cycles Convg = 0.7520D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139592 -0.000074789 0.000013122 2 7 0.000049858 0.000335544 -0.000002596 3 8 0.000174676 -0.000122471 0.000020005 4 16 -0.000010614 -0.000134784 0.000006111 5 6 -0.000359899 0.000127282 -0.000047255 6 1 -0.000034790 0.000016920 -0.000005459 7 1 -0.000048583 0.000002475 -0.000002515 8 1 -0.000025710 0.000026285 -0.000011614 9 1 0.000033169 -0.000004074 0.000008316 10 1 -0.000005247 -0.000020692 -0.000002481 11 1 -0.000018241 0.000020252 -0.000006228 12 7 0.000044966 -0.000186763 0.000018148 13 1 0.000061028 -0.000033507 0.000013760 14 1 -0.000000203 0.000048322 -0.000001314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359899 RMS 0.000098191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000242 Magnitude of corrector gradient = 0.0006239511 Magnitude of analytic gradient = 0.0006363516 Magnitude of difference = 0.0001013985 Angle between gradients (degrees)= 9.1605 Pt261 Step number 8 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.086506 -0.217250 -0.555697 2 7 0 3.049709 0.122271 0.447627 3 8 0 1.650744 -0.220910 0.773240 4 16 0 -1.519786 0.198110 -0.703655 5 6 0 -2.338821 -1.259073 -0.010431 6 1 0 -2.660445 -1.876934 -0.854387 7 1 0 -1.644156 -1.832588 0.607615 8 1 0 -3.212124 -0.970786 0.579022 9 1 0 2.205162 -1.192825 -1.021462 10 1 0 1.674462 0.566637 -1.188754 11 1 0 3.070270 1.143569 0.522357 12 7 0 -1.098522 1.025729 0.743817 13 1 0 -0.088833 1.011366 0.871340 14 1 0 -1.429612 1.983858 0.708106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431676 0.000000 3 O 1.398562 1.476787 0.000000 4 S 3.633146 4.712907 3.522649 0.000000 5 C 4.578889 5.581593 4.196255 1.809630 0.000000 6 H 5.037589 6.188531 4.896727 2.372684 1.094283 7 H 4.228527 5.087184 3.671690 2.420461 1.092456 8 H 5.470912 6.357877 4.924178 2.423961 1.092348 9 H 1.087549 2.144985 2.114936 3.988851 4.655572 10 H 1.088586 2.183234 2.114288 3.251823 4.563781 11 H 1.995451 1.024235 1.984892 4.844132 5.942627 12 N 3.657614 4.255795 3.018847 1.719766 2.706945 13 H 2.877157 3.289448 2.134071 2.278074 3.315850 14 H 4.336492 4.857744 3.788646 2.278178 3.443771 6 7 8 9 10 6 H 0.000000 7 H 1.781083 0.000000 8 H 1.783288 1.789426 0.000000 9 H 4.916304 4.228526 5.653127 0.000000 10 H 4.987410 4.471739 5.419172 1.845355 0.000000 11 H 6.622685 5.575893 6.628890 2.930960 2.282330 12 N 3.663238 2.913115 2.912137 4.353449 3.411017 13 H 4.234808 3.252177 3.710704 3.701834 2.747905 14 H 4.343046 3.823792 3.453105 5.127797 3.904084 11 12 13 14 11 H 0.000000 12 N 4.176333 0.000000 13 H 3.181069 1.017811 0.000000 14 H 4.581433 1.014351 1.664354 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4986862 1.0890583 1.0456003 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 295.7962510373 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 295.7917114868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.086506 -0.217250 -0.555697 2 N 2 1.830 1.100 3.049709 0.122271 0.447627 3 O 3 1.750 1.100 1.650744 -0.220910 0.773240 4 S 4 2.018 1.100 -1.519786 0.198110 -0.703655 5 C 5 1.925 1.100 -2.338821 -1.259073 -0.010431 6 H 6 1.443 1.100 -2.660445 -1.876934 -0.854387 7 H 7 1.443 1.100 -1.644156 -1.832588 0.607615 8 H 8 1.443 1.100 -3.212124 -0.970786 0.579022 9 H 9 1.443 1.100 2.205162 -1.192825 -1.021462 10 H 10 1.443 1.100 1.674462 0.566637 -1.188754 11 H 11 1.443 1.100 3.070270 1.143569 0.522357 12 N 12 1.830 1.100 -1.098522 1.025729 0.743817 13 H 13 1.443 1.100 -0.088833 1.011366 0.871340 14 H 14 1.443 1.100 -1.429612 1.983858 0.708106 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.726394829 A.U. after 7 cycles Convg = 0.5809D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143462 -0.000066694 0.000019828 2 7 0.000039864 0.000329194 -0.000009075 3 8 0.000181378 -0.000121880 0.000017798 4 16 -0.000002932 -0.000122631 -0.000002875 5 6 -0.000366009 0.000128153 -0.000052943 6 1 -0.000037748 0.000014062 -0.000006573 7 1 -0.000038807 -0.000008226 0.000006291 8 1 -0.000035938 0.000028164 -0.000007406 9 1 0.000035200 0.000000359 0.000010884 10 1 -0.000003781 -0.000025178 0.000000087 11 1 -0.000022683 0.000016420 -0.000008486 12 7 0.000110356 -0.000108759 0.000032381 13 1 -0.000037197 -0.000017577 -0.000000968 14 1 0.000034834 -0.000045408 0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366009 RMS 0.000096373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000167 Magnitude of corrector gradient = 0.0006193723 Magnitude of analytic gradient = 0.0006245656 Magnitude of difference = 0.0000815013 Angle between gradients (degrees)= 7.4981 Pt261 Step number 9 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 139 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13333 NET REACTION COORDINATE UP TO THIS POINT = 18.59409 # OF POINTS ALONG THE PATH = 261 # OF STEPS = 9 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.090854 -0.219315 -0.555178 2 7 0 3.050977 0.130687 0.447505 3 8 0 1.654855 -0.223655 0.773704 4 16 0 -1.519790 0.196591 -0.703592 5 6 0 -2.350181 -1.255129 -0.011990 6 1 0 -2.673889 -1.871002 -0.856631 7 1 0 -1.660914 -1.833260 0.607958 8 1 0 -3.223125 -0.960894 0.575184 9 1 0 2.217893 -1.194959 -1.018623 10 1 0 1.672112 0.559571 -1.190071 11 1 0 3.062920 1.152327 0.519889 12 7 0 -1.096349 1.021995 0.744465 13 1 0 -0.086905 1.003530 0.872721 14 1 0 -1.423549 1.981356 0.708960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431681 0.000000 3 O 1.398586 1.476862 0.000000 4 S 3.637548 4.713946 3.526668 0.000000 5 C 4.592467 5.595009 4.209699 1.809794 0.000000 6 H 5.051903 6.203356 4.910170 2.372827 1.094306 7 H 4.246583 5.107323 3.689529 2.420821 1.092547 8 H 5.483250 6.369632 4.937370 2.424126 1.092419 9 H 1.087566 2.144970 2.114918 4.000741 4.678058 10 H 1.088621 2.183315 2.114273 3.249101 4.567259 11 H 1.995516 1.024270 1.985043 4.838551 5.948142 12 N 3.658987 4.252403 3.020202 1.719728 2.707325 13 H 2.876957 3.284656 2.132959 2.277954 3.317631 14 H 4.334977 4.849198 3.787194 2.278147 3.442855 6 7 8 9 10 6 H 0.000000 7 H 1.781169 0.000000 8 H 1.783269 1.789581 0.000000 9 H 4.940932 4.254214 5.674476 0.000000 10 H 4.990651 4.479689 5.421373 1.845439 0.000000 11 H 6.629201 5.588926 6.631977 2.931014 2.282470 12 N 3.663547 2.913734 2.912676 4.359766 3.408906 13 H 4.236282 3.254993 3.712596 3.704407 2.747062 14 H 4.342245 3.823328 3.451551 5.131629 3.900117 11 12 13 14 11 H 0.000000 12 N 4.167366 0.000000 13 H 3.173015 1.017727 0.000000 14 H 4.566338 1.014246 1.664205 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5144124 1.0860541 1.0431385 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 295.6815504374 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 295.6770164755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.090854 -0.219315 -0.555178 2 N 2 1.830 1.100 3.050977 0.130687 0.447505 3 O 3 1.750 1.100 1.654855 -0.223655 0.773704 4 S 4 2.018 1.100 -1.519790 0.196591 -0.703592 5 C 5 1.925 1.100 -2.350181 -1.255129 -0.011990 6 H 6 1.443 1.100 -2.673889 -1.871002 -0.856631 7 H 7 1.443 1.100 -1.660914 -1.833260 0.607958 8 H 8 1.443 1.100 -3.223125 -0.960894 0.575184 9 H 9 1.443 1.100 2.217893 -1.194959 -1.018623 10 H 10 1.443 1.100 1.672112 0.559571 -1.190071 11 H 11 1.443 1.100 3.062920 1.152327 0.519889 12 N 12 1.830 1.100 -1.096349 1.021995 0.744465 13 H 13 1.443 1.100 -0.086905 1.003530 0.872721 14 H 14 1.443 1.100 -1.423549 1.981356 0.708960 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.726420750 A.U. after 10 cycles Convg = 0.9669D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFDir/FoFCou used for L=0 through L=2. G2PCM: DoFxE=T DoFxN=T DoGrad=T DoPD/DQ/DG=FFF NFrqRd= 0 IEInf=0 DoCFld=F IF1Alg=4. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 5.22D-11 2.22D-07 XBig12= 8.20D-02 8.72D-02. AX will form 39 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 1 Test12= 5.22D-11 2.22D-07 XBig12= 1.11D-02 3.26D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 2 Test12= 5.22D-11 2.22D-07 XBig12= 3.09D-04 4.26D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 39 vectors produced by pass 3 Test12= 5.22D-11 2.22D-07 XBig12= 2.85D-06 3.04D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 37 vectors produced by pass 4 Test12= 5.22D-11 2.22D-07 XBig12= 1.90D-08 2.83D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 10 vectors produced by pass 5 Test12= 5.22D-11 2.22D-07 XBig12= 8.97D-11 1.49D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 203 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143366 -0.000059919 0.000017998 2 7 0.000006251 0.000344383 -0.000014585 3 8 0.000210043 -0.000107143 0.000018202 4 16 -0.000020872 -0.000178455 0.000026704 5 6 -0.000349367 0.000137948 -0.000027613 6 1 -0.000026485 0.000026387 -0.000002468 7 1 -0.000076248 0.000035462 -0.000028303 8 1 0.000009118 0.000018709 -0.000025487 9 1 0.000035453 0.000013824 0.000012305 10 1 -0.000012196 -0.000040298 0.000006826 11 1 -0.000033364 -0.000007496 -0.000009624 12 7 0.000058778 -0.000186913 0.000018593 13 1 0.000048669 -0.000037844 0.000013129 14 1 0.000006855 0.000041356 -0.000005678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349367 RMS 0.000101610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt262 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.090691 -0.219294 -0.555163 2 7 0 3.050825 0.130829 0.447426 3 8 0 1.654868 -0.223743 0.773781 4 16 0 -1.519788 0.196562 -0.703606 5 6 0 -2.349996 -1.255080 -0.011965 6 1 0 -2.673693 -1.870963 -0.856581 7 1 0 -1.660654 -1.833084 0.607875 8 1 0 -3.222819 -0.960919 0.575314 9 1 0 2.217882 -1.194866 -1.018652 10 1 0 1.671584 0.559448 -1.189946 11 1 0 3.062563 1.152427 0.519854 12 7 0 -1.096278 1.021970 0.744456 13 1 0 -0.086823 1.002821 0.872999 14 1 0 -1.422739 1.981629 0.708502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431651 0.000000 3 O 1.398591 1.476795 0.000000 4 S 3.637380 4.713777 3.526722 0.000000 5 C 4.592126 5.594698 4.209512 1.809662 0.000000 6 H 5.051556 6.203040 4.909975 2.372669 1.094289 7 H 4.246124 5.106929 3.689199 2.420597 1.092466 8 H 5.482826 6.369213 4.937069 2.423987 1.092359 9 H 1.087539 2.144911 2.114919 4.000688 4.677879 10 H 1.088594 2.183347 2.114211 3.248548 4.566536 11 H 1.995449 1.024230 1.984925 4.838230 5.947665 12 N 3.658759 4.252155 3.020176 1.719751 2.707202 13 H 2.876592 3.284253 2.132555 2.277964 3.317112 14 H 4.334178 4.848339 3.786765 2.278142 3.443133 6 7 8 9 10 6 H 0.000000 7 H 1.781099 0.000000 8 H 1.783267 1.789439 0.000000 9 H 4.940737 4.253934 5.674213 0.000000 10 H 4.989935 4.478859 5.420594 1.845372 0.000000 11 H 6.628732 5.588363 6.631391 2.930917 2.282513 12 N 3.663417 2.913505 2.912497 4.359652 3.408357 13 H 4.235797 3.254165 3.712057 3.704030 2.746692 14 H 4.342446 3.823449 3.452046 5.131014 3.898914 11 12 13 14 11 H 0.000000 12 N 4.166944 0.000000 13 H 3.172653 1.017786 0.000000 14 H 4.565205 1.014305 1.664270 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5146108 1.0861507 1.0432394 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 295.6915949602 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 295.6870604225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.090691 -0.219294 -0.555163 2 N 2 1.830 1.100 3.050825 0.130829 0.447426 3 O 3 1.750 1.100 1.654868 -0.223743 0.773781 4 S 4 2.018 1.100 -1.519788 0.196562 -0.703606 5 C 5 1.925 1.100 -2.349996 -1.255080 -0.011965 6 H 6 1.443 1.100 -2.673693 -1.870963 -0.856581 7 H 7 1.443 1.100 -1.660654 -1.833084 0.607875 8 H 8 1.443 1.100 -3.222819 -0.960919 0.575314 9 H 9 1.443 1.100 2.217882 -1.194866 -1.018652 10 H 10 1.443 1.100 1.671584 0.559448 -1.189946 11 H 11 1.443 1.100 3.062563 1.152427 0.519854 12 N 12 1.830 1.100 -1.096278 1.021970 0.744456 13 H 13 1.443 1.100 -0.086823 1.002821 0.872999 14 H 14 1.443 1.100 -1.422739 1.981629 0.708502 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00669 SCF Done: E(RwB97XD) = -663.726420815 A.U. after 7 cycles Convg = 0.8441D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129061 -0.000067903 0.000016558 2 7 0.000036372 0.000341974 -0.000015059 3 8 0.000184210 -0.000135293 0.000030790 4 16 0.000006236 -0.000138819 0.000000917 5 6 -0.000358457 0.000133708 -0.000048527 6 1 -0.000035339 0.000016679 -0.000005085 7 1 -0.000045340 -0.000001199 0.000001406 8 1 -0.000029318 0.000026828 -0.000009346 9 1 0.000035097 -0.000005779 0.000007521 10 1 -0.000009564 -0.000020639 -0.000003243 11 1 -0.000020995 0.000026452 -0.000007034 12 7 0.000081738 -0.000144953 0.000024148 13 1 0.000006706 -0.000025406 0.000006857 14 1 0.000019594 -0.000005649 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358457 RMS 0.000097468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000002 Magnitude of corrector gradient = 0.0006332795 Magnitude of analytic gradient = 0.0006316681 Magnitude of difference = 0.0000089233 Angle between gradients (degrees)= 0.7951 Pt262 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 140 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13383 NET REACTION COORDINATE UP TO THIS POINT = 18.72791 # OF POINTS ALONG THE PATH = 262 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.094511 -0.221294 -0.554619 2 7 0 3.051811 0.139720 0.446960 3 8 0 1.659062 -0.226848 0.774486 4 16 0 -1.519649 0.194965 -0.703569 5 6 0 -2.360926 -1.251105 -0.013419 6 1 0 -2.686513 -1.865172 -0.858632 7 1 0 -1.676898 -1.833395 0.608350 8 1 0 -3.233335 -0.951115 0.571585 9 1 0 2.230456 -1.196801 -1.015960 10 1 0 1.667778 0.552218 -1.190918 11 1 0 3.054380 1.161649 0.517182 12 7 0 -1.094145 1.018260 0.745102 13 1 0 -0.084890 0.993932 0.875065 14 1 0 -1.415616 1.979644 0.708608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431752 0.000000 3 O 1.398630 1.476954 0.000000 4 S 3.641101 4.714342 3.530833 0.000000 5 C 4.604816 5.607501 4.222583 1.809743 0.000000 6 H 5.064874 6.217115 4.922926 2.372715 1.094289 7 H 4.263202 5.126394 3.706377 2.420765 1.092499 8 H 5.494263 6.380323 4.949878 2.424096 1.092393 9 H 1.087626 2.145005 2.114946 4.012217 4.699875 10 H 1.088715 2.183654 2.114198 3.244199 4.568253 11 H 1.995655 1.024342 1.985205 4.831817 5.952181 12 N 3.659686 4.248491 3.021806 1.719743 2.707416 13 H 2.875858 3.279001 2.131148 2.277931 3.318122 14 H 4.331381 4.838562 3.785049 2.278189 3.442771 6 7 8 9 10 6 H 0.000000 7 H 1.781114 0.000000 8 H 1.783266 1.789487 0.000000 9 H 4.964680 4.279141 5.695057 0.000000 10 H 4.991396 4.485017 5.421009 1.845612 0.000000 11 H 6.634181 5.600321 6.633408 2.931154 2.282909 12 N 3.663574 2.913801 2.912847 4.365868 3.404936 13 H 4.236581 3.255672 3.713222 3.706226 2.745039 14 H 4.342122 3.823295 3.451410 5.133982 3.892693 11 12 13 14 11 H 0.000000 12 N 4.157255 0.000000 13 H 3.164052 1.017879 0.000000 14 H 4.548255 1.014364 1.664382 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5299797 1.0833763 1.0409967 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 295.5854598632 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 295.5809291608 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.094511 -0.221294 -0.554619 2 N 2 1.830 1.100 3.051811 0.139720 0.446960 3 O 3 1.750 1.100 1.659062 -0.226848 0.774486 4 S 4 2.018 1.100 -1.519649 0.194965 -0.703569 5 C 5 1.925 1.100 -2.360926 -1.251105 -0.013419 6 H 6 1.443 1.100 -2.686513 -1.865172 -0.858632 7 H 7 1.443 1.100 -1.676898 -1.833395 0.608350 8 H 8 1.443 1.100 -3.233335 -0.951115 0.571585 9 H 9 1.443 1.100 2.230456 -1.196801 -1.015960 10 H 10 1.443 1.100 1.667778 0.552218 -1.190918 11 H 11 1.443 1.100 3.054380 1.161649 0.517182 12 N 12 1.830 1.100 -1.094145 1.018260 0.745102 13 H 13 1.443 1.100 -0.084890 0.993932 0.875065 14 H 14 1.443 1.100 -1.415616 1.979644 0.708608 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.726447097 A.U. after 10 cycles Convg = 0.8258D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137377 -0.000050189 0.000019140 2 7 -0.000069677 0.000393763 -0.000057456 3 8 0.000249677 -0.000118749 0.000022400 4 16 0.000004061 -0.000170917 0.000016790 5 6 -0.000346498 0.000144752 -0.000036270 6 1 -0.000033893 0.000019214 -0.000007168 7 1 -0.000060655 0.000015366 -0.000010773 8 1 -0.000008599 0.000025118 -0.000020074 9 1 0.000029725 0.000053423 0.000023984 10 1 0.000018892 -0.000073966 0.000033415 11 1 -0.000036747 -0.000057715 -0.000013147 12 7 0.000121905 -0.000107471 0.000028752 13 1 -0.000044344 -0.000020057 -0.000000655 14 1 0.000038777 -0.000052571 0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393763 RMS 0.000108061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt263 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.094387 -0.221229 -0.554609 2 7 0 3.051633 0.139785 0.446857 3 8 0 1.659104 -0.226906 0.774555 4 16 0 -1.519606 0.194931 -0.703566 5 6 0 -2.360828 -1.251062 -0.013405 6 1 0 -2.686451 -1.865128 -0.858604 7 1 0 -1.676820 -1.833325 0.608346 8 1 0 -3.233177 -0.951046 0.571617 9 1 0 2.230381 -1.196588 -1.016045 10 1 0 1.667542 0.552194 -1.190770 11 1 0 3.054111 1.161604 0.517166 12 7 0 -1.094077 1.018229 0.745094 13 1 0 -0.084882 0.993899 0.875061 14 1 0 -1.415516 1.979563 0.708593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431638 0.000000 3 O 1.398635 1.476816 0.000000 4 S 3.640924 4.714101 3.530862 0.000000 5 C 4.604607 5.607231 4.222515 1.809661 0.000000 6 H 5.064704 6.216873 4.922888 2.372637 1.094288 7 H 4.263018 5.126159 3.706291 2.420672 1.092462 8 H 5.493993 6.379994 4.949745 2.423981 1.092361 9 H 1.087540 2.144862 2.114920 4.012029 4.699730 10 H 1.088613 2.183486 2.114135 3.243905 4.567897 11 H 1.995495 1.024238 1.985007 4.831515 5.951809 12 N 3.659479 4.248237 3.021793 1.719742 2.707335 13 H 2.875710 3.278810 2.131186 2.277904 3.318005 14 H 4.331118 4.838255 3.784989 2.278144 3.442649 6 7 8 9 10 6 H 0.000000 7 H 1.781098 0.000000 8 H 1.783252 1.789417 0.000000 9 H 4.964572 4.279054 5.694860 0.000000 10 H 4.991095 4.484671 5.420589 1.845415 0.000000 11 H 6.633845 5.599966 6.632967 2.930927 2.282761 12 N 3.663502 2.913700 2.912711 4.365667 3.404599 13 H 4.236483 3.255549 3.713038 3.706070 2.744768 14 H 4.342007 3.823145 3.451250 5.133700 3.892327 11 12 13 14 11 H 0.000000 12 N 4.156918 0.000000 13 H 3.163778 1.017820 0.000000 14 H 4.547886 1.014307 1.664281 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5302394 1.0834580 1.0410830 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 295.5967599056 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 295.5922289366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.094387 -0.221229 -0.554609 2 N 2 1.830 1.100 3.051633 0.139785 0.446857 3 O 3 1.750 1.100 1.659104 -0.226906 0.774555 4 S 4 2.018 1.100 -1.519606 0.194931 -0.703566 5 C 5 1.925 1.100 -2.360828 -1.251062 -0.013405 6 H 6 1.443 1.100 -2.686451 -1.865128 -0.858604 7 H 7 1.443 1.100 -1.676820 -1.833325 0.608346 8 H 8 1.443 1.100 -3.233177 -0.951046 0.571617 9 H 9 1.443 1.100 2.230381 -1.196588 -1.016045 10 H 10 1.443 1.100 1.667542 0.552194 -1.190770 11 H 11 1.443 1.100 3.054111 1.161604 0.517166 12 N 12 1.830 1.100 -1.094077 1.018229 0.745094 13 H 13 1.443 1.100 -0.084882 0.993899 0.875061 14 H 14 1.443 1.100 -1.415516 1.979563 0.708593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.726447161 A.U. after 7 cycles Convg = 0.7848D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117636 -0.000063170 0.000018200 2 7 0.000025832 0.000353451 -0.000024530 3 8 0.000188455 -0.000143389 0.000036438 4 16 0.000020975 -0.000146775 0.000004166 5 6 -0.000358220 0.000133831 -0.000047635 6 1 -0.000035476 0.000016350 -0.000005591 7 1 -0.000044852 -0.000000830 0.000001278 8 1 -0.000028375 0.000027639 -0.000010225 9 1 0.000035056 -0.000004291 0.000007105 10 1 -0.000011880 -0.000021277 -0.000001655 11 1 -0.000025126 0.000025374 -0.000007611 12 7 0.000089874 -0.000145927 0.000024163 13 1 0.000005528 -0.000025025 0.000005601 14 1 0.000020574 -0.000005963 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358220 RMS 0.000099023 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000032 Magnitude of corrector gradient = 0.0006410664 Magnitude of analytic gradient = 0.0006417446 Magnitude of difference = 0.0000023611 Angle between gradients (degrees)= 0.2020 Pt263 Step number 2 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 141 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13385 NET REACTION COORDINATE UP TO THIS POINT = 18.86176 # OF POINTS ALONG THE PATH = 263 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.097782 -0.223106 -0.554050 2 7 0 3.052245 0.148960 0.446142 3 8 0 1.663314 -0.230238 0.775423 4 16 0 -1.519308 0.193274 -0.703515 5 6 0 -2.371487 -1.247100 -0.014816 6 1 0 -2.699063 -1.859347 -0.860593 7 1 0 -1.692763 -1.833609 0.608800 8 1 0 -3.243328 -0.941248 0.567994 9 1 0 2.242748 -1.198172 -1.013559 10 1 0 1.662802 0.544916 -1.191415 11 1 0 3.045185 1.170987 0.514437 12 7 0 -1.091746 1.014509 0.745715 13 1 0 -0.082823 0.984956 0.877127 14 1 0 -1.408122 1.977526 0.708628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431718 0.000000 3 O 1.398682 1.476939 0.000000 4 S 3.644043 4.714103 3.534926 0.000000 5 C 4.616676 5.619460 4.235339 1.809749 0.000000 6 H 5.077497 6.230441 4.935674 2.372709 1.094299 7 H 4.279507 5.145109 3.723146 2.420849 1.092500 8 H 5.504741 6.390434 4.962227 2.424071 1.092392 9 H 1.087620 2.144942 2.114970 4.023097 4.721339 10 H 1.088715 2.183788 2.114076 3.238444 4.568499 11 H 1.995678 1.024331 1.985224 4.824305 5.955467 12 N 3.659804 4.244006 3.023348 1.719739 2.707585 13 H 2.874495 3.273117 2.129797 2.277866 3.318978 14 H 4.327644 4.827777 3.783174 2.278172 3.442333 6 7 8 9 10 6 H 0.000000 7 H 1.781128 0.000000 8 H 1.783252 1.789476 0.000000 9 H 4.988191 4.303961 5.715274 0.000000 10 H 4.991572 4.489763 5.419808 1.845623 0.000000 11 H 6.638525 5.611119 6.633989 2.931142 2.283173 12 N 3.663705 2.914059 2.913052 4.371482 3.400077 13 H 4.237267 3.257025 3.714110 3.707967 2.742209 14 H 4.341725 3.823054 3.450652 5.136131 3.884986 11 12 13 14 11 H 0.000000 12 N 4.146345 0.000000 13 H 3.154456 1.017874 0.000000 14 H 4.529919 1.014333 1.664333 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5455452 1.0809139 1.0390556 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 295.5032538917 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 295.4987254189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.097782 -0.223106 -0.554050 2 N 2 1.830 1.100 3.052245 0.148960 0.446142 3 O 3 1.750 1.100 1.663314 -0.230238 0.775423 4 S 4 2.018 1.100 -1.519308 0.193274 -0.703515 5 C 5 1.925 1.100 -2.371487 -1.247100 -0.014816 6 H 6 1.443 1.100 -2.699063 -1.859347 -0.860593 7 H 7 1.443 1.100 -1.692763 -1.833609 0.608800 8 H 8 1.443 1.100 -3.243328 -0.941248 0.567994 9 H 9 1.443 1.100 2.242748 -1.198172 -1.013559 10 H 10 1.443 1.100 1.662802 0.544916 -1.191415 11 H 11 1.443 1.100 3.045185 1.170987 0.514437 12 N 12 1.830 1.100 -1.091746 1.014509 0.745715 13 H 13 1.443 1.100 -0.082823 0.984956 0.877127 14 H 14 1.443 1.100 -1.408122 1.977526 0.708628 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.726473600 A.U. after 10 cycles Convg = 0.8520D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110224 -0.000052094 0.000017685 2 7 -0.000063299 0.000400447 -0.000062520 3 8 0.000233696 -0.000138160 0.000030890 4 16 0.000006329 -0.000174891 0.000018705 5 6 -0.000345328 0.000142878 -0.000035995 6 1 -0.000030321 0.000023671 -0.000003539 7 1 -0.000063106 0.000017551 -0.000012726 8 1 -0.000008884 0.000024314 -0.000018364 9 1 0.000029108 0.000049480 0.000024687 10 1 0.000044362 -0.000063338 0.000029959 11 1 -0.000034599 -0.000043638 -0.000014707 12 7 0.000105026 -0.000135498 0.000021776 13 1 -0.000010817 -0.000024332 0.000003885 14 1 0.000027608 -0.000026389 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400447 RMS 0.000107254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt264 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 142 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 18.99566 # OF POINTS ALONG THE PATH = 264 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.101496 -0.224783 -0.553553 2 7 0 3.052688 0.157907 0.445695 3 8 0 1.667347 -0.233357 0.776058 4 16 0 -1.519087 0.191531 -0.703454 5 6 0 -2.382285 -1.242946 -0.016165 6 1 0 -2.711906 -1.853329 -0.862493 7 1 0 -1.708969 -1.833705 0.609298 8 1 0 -3.253490 -0.931131 0.564452 9 1 0 2.255212 -1.199373 -1.011191 10 1 0 1.659717 0.538131 -1.192280 11 1 0 3.036346 1.179964 0.512003 12 7 0 -1.089206 1.010593 0.746301 13 1 0 -0.080581 0.975751 0.879021 14 1 0 -1.400467 1.975264 0.708744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431682 0.000000 3 O 1.398722 1.476955 0.000000 4 S 3.647521 4.714107 3.538764 0.000000 5 C 4.629227 5.631575 4.248107 1.809751 0.000000 6 H 5.090820 6.243954 4.948435 2.372669 1.094298 7 H 4.296569 5.163977 3.740112 2.420940 1.092499 8 H 5.515863 6.400624 4.974566 2.424069 1.092403 9 H 1.087606 2.144922 2.114955 4.034186 4.743244 10 H 1.088659 2.183552 2.114144 3.234792 4.570915 11 H 1.995662 1.024336 1.985285 4.817293 5.959112 12 N 3.660103 4.239425 3.024381 1.719724 2.707739 13 H 2.873153 3.267111 2.127861 2.277834 3.319913 14 H 4.324042 4.816904 3.780743 2.278174 3.441851 6 7 8 9 10 6 H 0.000000 7 H 1.781133 0.000000 8 H 1.783237 1.789468 0.000000 9 H 5.012188 4.329330 5.735888 0.000000 10 H 4.993889 4.496592 5.420742 1.845624 0.000000 11 H 6.643230 5.622249 6.634871 2.931132 2.282902 12 N 3.663799 2.914260 2.913330 4.376969 3.396747 13 H 4.237975 3.258442 3.715173 3.709447 2.740517 14 H 4.341288 3.822736 3.449877 5.138140 3.878656 11 12 13 14 11 H 0.000000 12 N 4.135669 0.000000 13 H 3.145097 1.017916 0.000000 14 H 4.511819 1.014339 1.664368 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5621094 1.0783548 1.0370349 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 295.4180595593 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 295.4135342468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.101496 -0.224783 -0.553553 2 N 2 1.830 1.100 3.052688 0.157907 0.445695 3 O 3 1.750 1.100 1.667347 -0.233357 0.776058 4 S 4 2.018 1.100 -1.519087 0.191531 -0.703454 5 C 5 1.925 1.100 -2.382285 -1.242946 -0.016165 6 H 6 1.443 1.100 -2.711906 -1.853329 -0.862493 7 H 7 1.443 1.100 -1.708969 -1.833705 0.609298 8 H 8 1.443 1.100 -3.253490 -0.931131 0.564452 9 H 9 1.443 1.100 2.255212 -1.199373 -1.011191 10 H 10 1.443 1.100 1.659717 0.538131 -1.192280 11 H 11 1.443 1.100 3.036346 1.179964 0.512003 12 N 12 1.830 1.100 -1.089206 1.010593 0.746301 13 H 13 1.443 1.100 -0.080581 0.975751 0.879021 14 H 14 1.443 1.100 -1.400467 1.975264 0.708744 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.726499970 A.U. after 10 cycles Convg = 0.8170D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139358 -0.000056119 0.000022821 2 7 -0.000047684 0.000380628 -0.000036437 3 8 0.000226111 -0.000123104 0.000014772 4 16 -0.000000458 -0.000175156 0.000018402 5 6 -0.000350613 0.000144631 -0.000030403 6 1 -0.000030094 0.000022118 -0.000004097 7 1 -0.000063282 0.000019897 -0.000014382 8 1 -0.000003565 0.000022370 -0.000020259 9 1 0.000029559 0.000043628 0.000022066 10 1 0.000010890 -0.000050155 0.000015215 11 1 -0.000034248 -0.000042640 -0.000012761 12 7 0.000110452 -0.000132184 0.000022171 13 1 -0.000015700 -0.000023706 0.000002435 14 1 0.000029274 -0.000030207 0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380628 RMS 0.000104975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt265 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 143 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 19.12955 # OF POINTS ALONG THE PATH = 265 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.105393 -0.226444 -0.553069 2 7 0 3.053135 0.166766 0.445357 3 8 0 1.671427 -0.236449 0.776629 4 16 0 -1.518999 0.189810 -0.703403 5 6 0 -2.393074 -1.238740 -0.017497 6 1 0 -2.724734 -1.847277 -0.864357 7 1 0 -1.725106 -1.833655 0.609747 8 1 0 -3.263559 -0.921022 0.560995 9 1 0 2.267885 -1.200489 -1.008829 10 1 0 1.656706 0.531270 -1.193176 11 1 0 3.027556 1.188767 0.509719 12 7 0 -1.086626 1.006633 0.746861 13 1 0 -0.078315 0.966520 0.880768 14 1 0 -1.392789 1.972920 0.708927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431672 0.000000 3 O 1.398759 1.476970 0.000000 4 S 3.651313 4.714297 3.542741 0.000000 5 C 4.641960 5.643658 4.260914 1.809759 0.000000 6 H 5.104325 6.257435 4.961233 2.372641 1.094298 7 H 4.313698 5.182691 3.757040 2.421002 1.092493 8 H 5.527135 6.410716 4.986905 2.424075 1.092401 9 H 1.087605 2.144915 2.114946 4.045579 4.765369 10 H 1.088662 2.183499 2.114176 3.231343 4.573388 11 H 1.995676 1.024345 1.985338 4.810483 5.962716 12 N 3.660503 4.234844 3.025391 1.719713 2.707906 13 H 2.871870 3.261160 2.125929 2.277817 3.320868 14 H 4.320545 4.806027 3.778268 2.278176 3.441369 6 7 8 9 10 6 H 0.000000 7 H 1.781130 0.000000 8 H 1.783229 1.789445 0.000000 9 H 5.036413 4.354844 5.756676 0.000000 10 H 4.996262 4.503338 5.421741 1.845673 0.000000 11 H 6.647894 5.633190 6.635659 2.931148 2.282845 12 N 3.663909 2.914394 2.913664 4.382531 3.393462 13 H 4.238686 3.259809 3.716295 3.710951 2.738792 14 H 4.340876 3.822340 3.449140 5.140208 3.872437 11 12 13 14 11 H 0.000000 12 N 4.125034 0.000000 13 H 3.135842 1.017954 0.000000 14 H 4.493777 1.014339 1.664395 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5788745 1.0757418 1.0349579 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 295.3294070639 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 295.3248848403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.105393 -0.226444 -0.553069 2 N 2 1.830 1.100 3.053135 0.166766 0.445357 3 O 3 1.750 1.100 1.671427 -0.236449 0.776629 4 S 4 2.018 1.100 -1.518999 0.189810 -0.703403 5 C 5 1.925 1.100 -2.393074 -1.238740 -0.017497 6 H 6 1.443 1.100 -2.724734 -1.847277 -0.864357 7 H 7 1.443 1.100 -1.725106 -1.833655 0.609747 8 H 8 1.443 1.100 -3.263559 -0.921022 0.560995 9 H 9 1.443 1.100 2.267885 -1.200489 -1.008829 10 H 10 1.443 1.100 1.656706 0.531270 -1.193176 11 H 11 1.443 1.100 3.027556 1.188767 0.509719 12 N 12 1.830 1.100 -1.086626 1.006633 0.746861 13 H 13 1.443 1.100 -0.078315 0.966520 0.880768 14 H 14 1.443 1.100 -1.392789 1.972920 0.708927 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.726526122 A.U. after 10 cycles Convg = 0.8062D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143165 -0.000046758 0.000017368 2 7 -0.000049635 0.000370824 -0.000031365 3 8 0.000226457 -0.000118802 0.000009935 4 16 -0.000007915 -0.000170796 0.000017816 5 6 -0.000347597 0.000144689 -0.000028965 6 1 -0.000030787 0.000022003 -0.000003979 7 1 -0.000061725 0.000018914 -0.000013166 8 1 -0.000004550 0.000023063 -0.000019449 9 1 0.000029145 0.000045920 0.000022020 10 1 0.000011302 -0.000056686 0.000019747 11 1 -0.000033445 -0.000043906 -0.000012517 12 7 0.000112371 -0.000134326 0.000020685 13 1 -0.000015872 -0.000024232 0.000001314 14 1 0.000029087 -0.000029907 0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370824 RMS 0.000103781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt266 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 144 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 19.26345 # OF POINTS ALONG THE PATH = 266 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.109356 -0.228009 -0.552601 2 7 0 3.053558 0.175499 0.445049 3 8 0 1.675559 -0.239534 0.777180 4 16 0 -1.518997 0.188096 -0.703361 5 6 0 -2.403883 -1.234450 -0.018784 6 1 0 -2.737688 -1.841117 -0.866144 7 1 0 -1.741244 -1.833506 0.610164 8 1 0 -3.273533 -0.910793 0.557672 9 1 0 2.280546 -1.201389 -1.006577 10 1 0 1.653844 0.524509 -1.193995 11 1 0 3.018840 1.197348 0.507561 12 7 0 -1.083962 1.002608 0.747393 13 1 0 -0.075982 0.957176 0.882403 14 1 0 -1.384984 1.970497 0.709152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431658 0.000000 3 O 1.398796 1.476972 0.000000 4 S 3.655245 4.714580 3.546837 0.000000 5 C 4.654804 5.655683 4.273787 1.809780 0.000000 6 H 5.118033 6.270925 4.974166 2.372638 1.094299 7 H 4.330908 5.201297 3.774014 2.421077 1.092489 8 H 5.538447 6.420654 4.999228 2.424079 1.092404 9 H 1.087597 2.144898 2.114938 4.056986 4.787557 10 H 1.088650 2.183455 2.114182 3.228129 4.576046 11 H 1.995683 1.024348 1.985379 4.803841 5.966289 12 N 3.660831 4.230200 3.026344 1.719701 2.708070 13 H 2.870471 3.255199 2.123931 2.277811 3.321819 14 H 4.316927 4.795042 3.775684 2.278180 3.440891 6 7 8 9 10 6 H 0.000000 7 H 1.781136 0.000000 8 H 1.783223 1.789431 0.000000 9 H 5.060795 4.380436 5.777466 0.000000 10 H 4.998922 4.510193 5.422865 1.845698 0.000000 11 H 6.652590 5.644024 6.636319 2.931148 2.282810 12 N 3.664025 2.914514 2.913986 4.387930 3.390155 13 H 4.239403 3.261152 3.717403 3.712259 2.736956 14 H 4.340480 3.821931 3.448391 5.142052 3.866177 11 12 13 14 11 H 0.000000 12 N 4.114418 0.000000 13 H 3.126678 1.017996 0.000000 14 H 4.475720 1.014341 1.664429 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5960092 1.0731008 1.0328607 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 295.2401054207 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 295.2355861296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.109356 -0.228009 -0.552601 2 N 2 1.830 1.100 3.053558 0.175499 0.445049 3 O 3 1.750 1.100 1.675559 -0.239534 0.777180 4 S 4 2.018 1.100 -1.518997 0.188096 -0.703361 5 C 5 1.925 1.100 -2.403883 -1.234450 -0.018784 6 H 6 1.443 1.100 -2.737688 -1.841117 -0.866144 7 H 7 1.443 1.100 -1.741244 -1.833506 0.610164 8 H 8 1.443 1.100 -3.273533 -0.910793 0.557672 9 H 9 1.443 1.100 2.280546 -1.201389 -1.006577 10 H 10 1.443 1.100 1.653844 0.524509 -1.193995 11 H 11 1.443 1.100 3.018840 1.197348 0.507561 12 N 12 1.830 1.100 -1.083962 1.002608 0.747393 13 H 13 1.443 1.100 -0.075982 0.957176 0.882403 14 H 14 1.443 1.100 -1.384984 1.970497 0.709152 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.726552111 A.U. after 10 cycles Convg = 0.8013D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146288 -0.000043753 0.000017605 2 7 -0.000046011 0.000362876 -0.000028645 3 8 0.000226738 -0.000119396 0.000008930 4 16 -0.000014951 -0.000169833 0.000018318 5 6 -0.000345668 0.000147155 -0.000026813 6 1 -0.000030140 0.000022903 -0.000003307 7 1 -0.000060878 0.000019482 -0.000013339 8 1 -0.000003319 0.000022194 -0.000019220 9 1 0.000029362 0.000043611 0.000020683 10 1 0.000004989 -0.000052850 0.000016962 11 1 -0.000032421 -0.000042482 -0.000011622 12 7 0.000114879 -0.000135110 0.000019572 13 1 -0.000018098 -0.000023568 0.000000290 14 1 0.000029230 -0.000031230 0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362876 RMS 0.000103010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt267 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 145 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 19.39734 # OF POINTS ALONG THE PATH = 267 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.113253 -0.229457 -0.552147 2 7 0 3.053944 0.184195 0.444654 3 8 0 1.679813 -0.242740 0.777778 4 16 0 -1.519056 0.186390 -0.703317 5 6 0 -2.414639 -1.230087 -0.020015 6 1 0 -2.750644 -1.834875 -0.867848 7 1 0 -1.757288 -1.833232 0.610563 8 1 0 -3.283359 -0.900509 0.554486 9 1 0 2.293146 -1.202016 -1.004514 10 1 0 1.650701 0.517847 -1.194623 11 1 0 3.010059 1.205800 0.505497 12 7 0 -1.081250 0.998551 0.747902 13 1 0 -0.073624 0.947814 0.883948 14 1 0 -1.377146 1.968009 0.709416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431649 0.000000 3 O 1.398838 1.476984 0.000000 4 S 3.659159 4.714888 3.551134 0.000000 5 C 4.667572 5.667583 4.286707 1.809800 0.000000 6 H 5.131718 6.284309 4.987176 2.372634 1.094299 7 H 4.347996 5.219720 3.790947 2.421137 1.092485 8 H 5.549628 6.430400 5.011546 2.424084 1.092404 9 H 1.087597 2.144873 2.114935 4.068325 4.809705 10 H 1.088666 2.183494 2.114168 3.224686 4.578424 11 H 1.995704 1.024356 1.985437 4.797219 5.969677 12 N 3.661008 4.225513 3.027402 1.719685 2.708218 13 H 2.868932 3.249273 2.122082 2.277817 3.322762 14 H 4.313153 4.783999 3.773206 2.278184 3.440389 6 7 8 9 10 6 H 0.000000 7 H 1.781139 0.000000 8 H 1.783217 1.789416 0.000000 9 H 5.085175 4.406009 5.798171 0.000000 10 H 5.001392 4.516708 5.423658 1.845754 0.000000 11 H 6.657137 5.654586 6.636719 2.931156 2.282880 12 N 3.664127 2.914597 2.914296 4.393177 3.386449 13 H 4.240116 3.262465 3.718500 3.713443 2.734708 14 H 4.340068 3.821480 3.447614 5.143701 3.859558 11 12 13 14 11 H 0.000000 12 N 4.103721 0.000000 13 H 3.117512 1.018034 0.000000 14 H 4.457590 1.014339 1.664461 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6133024 1.0704593 1.0307689 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 295.1506379349 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 295.1461211121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.113253 -0.229457 -0.552147 2 N 2 1.830 1.100 3.053944 0.184195 0.444654 3 O 3 1.750 1.100 1.679813 -0.242740 0.777778 4 S 4 2.018 1.100 -1.519056 0.186390 -0.703317 5 C 5 1.925 1.100 -2.414639 -1.230087 -0.020015 6 H 6 1.443 1.100 -2.750644 -1.834875 -0.867848 7 H 7 1.443 1.100 -1.757288 -1.833232 0.610563 8 H 8 1.443 1.100 -3.283359 -0.900509 0.554486 9 H 9 1.443 1.100 2.293146 -1.202016 -1.004514 10 H 10 1.443 1.100 1.650701 0.517847 -1.194623 11 H 11 1.443 1.100 3.010059 1.205800 0.505497 12 N 12 1.830 1.100 -1.081250 0.998551 0.747902 13 H 13 1.443 1.100 -0.073624 0.947814 0.883948 14 H 14 1.443 1.100 -1.377146 1.968009 0.709416 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.726577922 A.U. after 10 cycles Convg = 0.7978D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136222 -0.000036453 0.000014144 2 7 -0.000052696 0.000362681 -0.000032471 3 8 0.000235538 -0.000121534 0.000010003 4 16 -0.000023064 -0.000168802 0.000019072 5 6 -0.000341779 0.000149125 -0.000025004 6 1 -0.000030074 0.000022938 -0.000003180 7 1 -0.000059910 0.000019216 -0.000012833 8 1 -0.000002946 0.000022053 -0.000018687 9 1 0.000027918 0.000046038 0.000019501 10 1 0.000016289 -0.000056809 0.000021788 11 1 -0.000031837 -0.000047065 -0.000011122 12 7 0.000116320 -0.000137386 0.000018592 13 1 -0.000019144 -0.000023603 -0.000000422 14 1 0.000029162 -0.000030399 0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362681 RMS 0.000103202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt268 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 146 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 19.53124 # OF POINTS ALONG THE PATH = 268 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.117241 -0.230719 -0.551741 2 7 0 3.054371 0.192711 0.444277 3 8 0 1.684171 -0.245918 0.778327 4 16 0 -1.519237 0.184669 -0.703266 5 6 0 -2.425461 -1.225640 -0.021180 6 1 0 -2.763768 -1.828520 -0.869459 7 1 0 -1.773389 -1.832869 0.610951 8 1 0 -3.293140 -0.890110 0.551453 9 1 0 2.305657 -1.202308 -1.002688 10 1 0 1.647973 0.511528 -1.195167 11 1 0 3.001491 1.213968 0.503626 12 7 0 -1.078502 0.994414 0.748395 13 1 0 -0.071249 0.938335 0.885389 14 1 0 -1.369221 1.965432 0.709718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431627 0.000000 3 O 1.398878 1.476968 0.000000 4 S 3.663260 4.715380 3.555607 0.000000 5 C 4.680546 5.679518 4.299784 1.809821 0.000000 6 H 5.145694 6.297779 5.000399 2.372637 1.094300 7 H 4.365289 5.238132 3.808038 2.421202 1.092481 8 H 5.560940 6.440099 5.023950 2.424087 1.092408 9 H 1.087585 2.144845 2.114933 4.079604 4.831913 10 H 1.088642 2.183432 2.114170 3.221804 4.581361 11 H 1.995699 1.024346 1.985462 4.790931 5.973183 12 N 3.661158 4.220883 3.028479 1.719667 2.708355 13 H 2.867319 3.243461 2.120240 2.277829 3.323698 14 H 4.309266 4.772962 3.770673 2.278190 3.439883 6 7 8 9 10 6 H 0.000000 7 H 1.781147 0.000000 8 H 1.783210 1.789406 0.000000 9 H 5.109692 4.431710 5.818878 0.000000 10 H 5.004535 4.523714 5.424930 1.845760 0.000000 11 H 6.661854 5.665176 6.637153 2.931136 2.282834 12 N 3.664223 2.914668 2.914590 4.398229 3.382940 13 H 4.240829 3.263766 3.719583 3.714414 2.732509 14 H 4.339658 3.821021 3.446829 5.145060 3.853035 11 12 13 14 11 H 0.000000 12 N 4.093221 0.000000 13 H 3.108609 1.018072 0.000000 14 H 4.439628 1.014342 1.664488 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6310711 1.0677474 1.0286214 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 295.0590592520 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 295.0545449844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.117241 -0.230719 -0.551741 2 N 2 1.830 1.100 3.054371 0.192711 0.444277 3 O 3 1.750 1.100 1.684171 -0.245918 0.778327 4 S 4 2.018 1.100 -1.519237 0.184669 -0.703266 5 C 5 1.925 1.100 -2.425461 -1.225640 -0.021180 6 H 6 1.443 1.100 -2.763768 -1.828520 -0.869459 7 H 7 1.443 1.100 -1.773389 -1.832869 0.610951 8 H 8 1.443 1.100 -3.293140 -0.890110 0.551453 9 H 9 1.443 1.100 2.305657 -1.202308 -1.002688 10 H 10 1.443 1.100 1.647973 0.511528 -1.195167 11 H 11 1.443 1.100 3.001491 1.213968 0.503626 12 N 12 1.830 1.100 -1.078502 0.994414 0.748395 13 H 13 1.443 1.100 -0.071249 0.938335 0.885389 14 H 14 1.443 1.100 -1.369221 1.965432 0.709718 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.726603464 A.U. after 10 cycles Convg = 0.7878D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139905 -0.000036120 0.000017096 2 7 -0.000038835 0.000349614 -0.000028934 3 8 0.000226926 -0.000124322 0.000010256 4 16 -0.000028998 -0.000170251 0.000020652 5 6 -0.000339255 0.000151629 -0.000022371 6 1 -0.000029326 0.000023374 -0.000002609 7 1 -0.000059665 0.000019861 -0.000013331 8 1 -0.000000642 0.000021043 -0.000018820 9 1 0.000028117 0.000040072 0.000017726 10 1 0.000007001 -0.000043828 0.000013271 11 1 -0.000029716 -0.000039570 -0.000010279 12 7 0.000116886 -0.000136344 0.000018162 13 1 -0.000021536 -0.000022664 -0.000001505 14 1 0.000029138 -0.000032493 0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349614 RMS 0.000101285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt269 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 147 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13390 NET REACTION COORDINATE UP TO THIS POINT = 19.66513 # OF POINTS ALONG THE PATH = 269 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.121233 -0.231800 -0.551375 2 7 0 3.054810 0.201150 0.443869 3 8 0 1.688615 -0.249164 0.778857 4 16 0 -1.519465 0.182919 -0.703199 5 6 0 -2.436279 -1.221121 -0.022291 6 1 0 -2.776955 -1.822065 -0.870994 7 1 0 -1.789482 -1.832420 0.611329 8 1 0 -3.302813 -0.879624 0.548548 9 1 0 2.318113 -1.202279 -1.001102 10 1 0 1.645220 0.505482 -1.195582 11 1 0 2.992979 1.221978 0.501927 12 7 0 -1.075753 0.990235 0.748880 13 1 0 -0.068897 0.928894 0.886743 14 1 0 -1.361367 1.962756 0.710070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431615 0.000000 3 O 1.398920 1.476986 0.000000 4 S 3.667386 4.715939 3.560191 0.000000 5 C 4.693570 5.691416 4.312921 1.809837 0.000000 6 H 5.159782 6.311240 5.013716 2.372636 1.094300 7 H 4.382643 5.256483 3.825170 2.421257 1.092478 8 H 5.572233 6.449682 5.036355 2.424087 1.092409 9 H 1.087587 2.144825 2.114934 4.090785 4.854139 10 H 1.088657 2.183429 2.114186 3.218962 4.584365 11 H 1.995711 1.024346 1.985527 4.784781 5.976653 12 N 3.661250 4.216306 3.029643 1.719644 2.708474 13 H 2.865669 3.237791 2.118563 2.277837 3.324666 14 H 4.305325 4.762010 3.768251 2.278189 3.439310 6 7 8 9 10 6 H 0.000000 7 H 1.781149 0.000000 8 H 1.783205 1.789394 0.000000 9 H 5.134275 4.457504 5.839548 0.000000 10 H 5.007840 4.530771 5.426190 1.845821 0.000000 11 H 6.666578 5.675672 6.637462 2.931138 2.282841 12 N 3.664303 2.914741 2.914842 4.403167 3.379291 13 H 4.241579 3.265137 3.720662 3.715329 2.730119 14 H 4.339185 3.820523 3.445929 5.146274 3.846391 11 12 13 14 11 H 0.000000 12 N 4.082802 0.000000 13 H 3.099850 1.018100 0.000000 14 H 4.421811 1.014337 1.664501 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6491228 1.0650142 1.0264583 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 294.9660586917 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 294.9615467561 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.121233 -0.231800 -0.551375 2 N 2 1.830 1.100 3.054810 0.201150 0.443869 3 O 3 1.750 1.100 1.688615 -0.249164 0.778857 4 S 4 2.018 1.100 -1.519465 0.182919 -0.703199 5 C 5 1.925 1.100 -2.436279 -1.221121 -0.022291 6 H 6 1.443 1.100 -2.776955 -1.822065 -0.870994 7 H 7 1.443 1.100 -1.789482 -1.832420 0.611329 8 H 8 1.443 1.100 -3.302813 -0.879624 0.548548 9 H 9 1.443 1.100 2.318113 -1.202279 -1.001102 10 H 10 1.443 1.100 1.645220 0.505482 -1.195582 11 H 11 1.443 1.100 2.992979 1.221978 0.501927 12 N 12 1.830 1.100 -1.075753 0.990235 0.748880 13 H 13 1.443 1.100 -0.068897 0.928894 0.886743 14 H 14 1.443 1.100 -1.361367 1.962756 0.710070 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.726628623 A.U. after 10 cycles Convg = 0.7686D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133814 -0.000027174 0.000012206 2 7 -0.000043714 0.000341147 -0.000029005 3 8 0.000231116 -0.000120355 0.000007058 4 16 -0.000034586 -0.000171964 0.000021837 5 6 -0.000334723 0.000151777 -0.000019705 6 1 -0.000029569 0.000023425 -0.000002589 7 1 -0.000059155 0.000020403 -0.000013241 8 1 0.000000394 0.000020978 -0.000019033 9 1 0.000026329 0.000044000 0.000017125 10 1 0.000016858 -0.000048255 0.000017300 11 1 -0.000028998 -0.000043211 -0.000009145 12 7 0.000113409 -0.000138956 0.000017350 13 1 -0.000019596 -0.000022942 -0.000000896 14 1 0.000028420 -0.000028873 0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341147 RMS 0.000100304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt270 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 148 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 19.79903 # OF POINTS ALONG THE PATH = 270 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.125421 -0.232658 -0.551092 2 7 0 3.055313 0.209315 0.443593 3 8 0 1.693072 -0.252269 0.779233 4 16 0 -1.519765 0.181111 -0.703113 5 6 0 -2.447244 -1.216490 -0.023348 6 1 0 -2.790400 -1.815450 -0.872457 7 1 0 -1.805793 -1.831897 0.611727 8 1 0 -3.312528 -0.868922 0.545732 9 1 0 2.330508 -1.201909 -0.999755 10 1 0 1.643219 0.499880 -1.196039 11 1 0 2.984839 1.229618 0.500535 12 7 0 -1.073029 0.985977 0.749373 13 1 0 -0.066596 0.919300 0.888090 14 1 0 -1.353427 1.960016 0.710391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431585 0.000000 3 O 1.398954 1.476961 0.000000 4 S 3.671743 4.716680 3.564757 0.000000 5 C 4.706985 5.703427 4.326208 1.809858 0.000000 6 H 5.174341 6.324873 5.027239 2.372645 1.094301 7 H 4.400472 5.274956 3.842569 2.421326 1.092477 8 H 5.583829 6.459290 5.048843 2.424084 1.092416 9 H 1.087570 2.144796 2.114932 4.101871 4.876525 10 H 1.088617 2.183307 2.114217 3.216996 4.588357 11 H 1.995687 1.024319 1.985529 4.779079 5.980420 12 N 3.661470 4.211877 3.030752 1.719622 2.708584 13 H 2.864121 3.232332 2.116803 2.277840 3.325629 14 H 4.301342 4.751118 3.765647 2.278194 3.438750 6 7 8 9 10 6 H 0.000000 7 H 1.781158 0.000000 8 H 1.783197 1.789393 0.000000 9 H 5.159102 4.483608 5.860313 0.000000 10 H 5.012229 4.538820 5.428335 1.845801 0.000000 11 H 6.671651 5.686422 6.637977 2.931099 2.282723 12 N 3.664381 2.914842 2.915043 4.407988 3.376229 13 H 4.242346 3.266538 3.721697 3.716126 2.728182 14 H 4.338715 3.820076 3.445009 5.147208 3.840099 11 12 13 14 11 H 0.000000 12 N 4.072784 0.000000 13 H 3.091561 1.018134 0.000000 14 H 4.404324 1.014345 1.664512 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6678616 1.0622022 1.0242252 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 294.8709540388 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 294.8664448667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.125421 -0.232658 -0.551092 2 N 2 1.830 1.100 3.055313 0.209315 0.443593 3 O 3 1.750 1.100 1.693072 -0.252269 0.779233 4 S 4 2.018 1.100 -1.519765 0.181111 -0.703113 5 C 5 1.925 1.100 -2.447244 -1.216490 -0.023348 6 H 6 1.443 1.100 -2.790400 -1.815450 -0.872457 7 H 7 1.443 1.100 -1.805793 -1.831897 0.611727 8 H 8 1.443 1.100 -3.312528 -0.868922 0.545732 9 H 9 1.443 1.100 2.330508 -1.201909 -0.999755 10 H 10 1.443 1.100 1.643219 0.499880 -1.196039 11 H 11 1.443 1.100 2.984839 1.229618 0.500535 12 N 12 1.830 1.100 -1.073029 0.985977 0.749373 13 H 13 1.443 1.100 -0.066596 0.919300 0.888090 14 H 14 1.443 1.100 -1.353427 1.960016 0.710391 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.726653379 A.U. after 10 cycles Convg = 0.7604D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146243 -0.000028231 0.000016075 2 7 -0.000019713 0.000317004 -0.000019383 3 8 0.000211374 -0.000122236 0.000005400 4 16 -0.000034721 -0.000177024 0.000023829 5 6 -0.000333394 0.000154445 -0.000016120 6 1 -0.000028509 0.000023763 -0.000002124 7 1 -0.000059809 0.000022541 -0.000014521 8 1 0.000004835 0.000019203 -0.000020335 9 1 0.000027739 0.000033708 0.000015459 10 1 -0.000004431 -0.000029689 0.000003116 11 1 -0.000027105 -0.000025682 -0.000008401 12 7 0.000113178 -0.000131778 0.000017965 13 1 -0.000024730 -0.000020777 -0.000002058 14 1 0.000029043 -0.000035247 0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333394 RMS 0.000097145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt271 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 149 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 19.93292 # OF POINTS ALONG THE PATH = 271 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.129523 -0.233431 -0.550833 2 7 0 3.055743 0.217569 0.443244 3 8 0 1.697574 -0.255546 0.779625 4 16 0 -1.520002 0.179262 -0.703008 5 6 0 -2.458101 -1.211798 -0.024371 6 1 0 -2.803695 -1.808792 -0.873872 7 1 0 -1.822014 -1.831233 0.612169 8 1 0 -3.322085 -0.858170 0.542940 9 1 0 2.342961 -1.201347 -0.998547 10 1 0 1.640710 0.494281 -1.196386 11 1 0 2.976455 1.237307 0.499208 12 7 0 -1.070366 0.981741 0.749865 13 1 0 -0.064390 0.909934 0.889411 14 1 0 -1.345747 1.957190 0.710756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431598 0.000000 3 O 1.398995 1.477029 0.000000 4 S 3.675936 4.717288 3.569322 0.000000 5 C 4.720238 5.715263 4.339408 1.809869 0.000000 6 H 5.188714 6.338292 5.040640 2.372639 1.094298 7 H 4.418166 5.293264 3.859836 2.421362 1.092469 8 H 5.595235 6.468681 5.061240 2.424078 1.092412 9 H 1.087596 2.144794 2.114937 4.112896 4.898910 10 H 1.088688 2.183409 2.114260 3.214462 4.591795 11 H 1.995734 1.024346 1.985644 4.773145 5.983865 12 N 3.661659 4.207464 3.032039 1.719589 2.708665 13 H 2.862663 3.227021 2.115400 2.277825 3.326649 14 H 4.297433 4.740354 3.763343 2.278184 3.438056 6 7 8 9 10 6 H 0.000000 7 H 1.781157 0.000000 8 H 1.783190 1.789373 0.000000 9 H 5.183879 4.509787 5.881046 0.000000 10 H 5.016064 4.546356 5.429891 1.845929 0.000000 11 H 6.676391 5.696842 6.638112 2.931147 2.282836 12 N 3.664427 2.914920 2.915189 4.412893 3.372750 13 H 4.243162 3.268043 3.722742 3.717154 2.725928 14 H 4.338119 3.819516 3.443882 5.148266 3.833565 11 12 13 14 11 H 0.000000 12 N 4.062622 0.000000 13 H 3.083208 1.018144 0.000000 14 H 4.386846 1.014330 1.664493 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6865326 1.0594462 1.0220338 Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 294.7758504486 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 294.7713434927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 14. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 2.129523 -0.233431 -0.550833 2 N 2 1.830 1.100 3.055743 0.217569 0.443244 3 O 3 1.750 1.100 1.697574 -0.255546 0.779625 4 S 4 2.018 1.100 -1.520002 0.179262 -0.703008 5 C 5 1.925 1.100 -2.458101 -1.211798 -0.024371 6 H 6 1.443 1.100 -2.803695 -1.808792 -0.873872 7 H 7 1.443 1.100 -1.822014 -1.831233 0.612169 8 H 8 1.443 1.100 -3.322085 -0.858170 0.542940 9 H 9 1.443 1.100 2.342961 -1.201347 -0.998547 10 H 10 1.443 1.100 1.640710 0.494281 -1.196386 11 H 11 1.443 1.100 2.976455 1.237307 0.499208 12 N 12 1.830 1.100 -1.070366 0.981741 0.749865 13 H 13 1.443 1.100 -0.064390 0.909934 0.889411 14 H 14 1.443 1.100 -1.345747 1.957190 0.710756 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00668 SCF Done: E(RwB97XD) = -663.726677734 A.U. after 10 cycles Convg = 0.7590D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 110 NOA= 29 NOB= 29 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2147 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129989 -0.000012000 0.000004198 2 7 -0.000055905 0.000324375 -0.000028185 3 8 0.000235094 -0.000109223 -0.000001854 4 16 -0.000036595 -0.000179947 0.000023705 5 6 -0.000326150 0.000153905 -0.000015086 6 1 -0.000030145 0.000022168 -0.000003380 7 1 -0.000058815 0.000020899 -0.000012916 8 1 0.000003137 0.000020681 -0.000020426 9 1 0.000022786 0.000053040 0.000017751 10 1 0.000028337 -0.000056338 0.000025777 11 1 -0.000028413 -0.000053498 -0.000008847 12 7 0.000104534 -0.000138920 0.000017313 13 1 -0.000013800 -0.000022874 0.000001050 14 1 0.000025948 -0.000022269 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326150 RMS 0.000098651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt272 Step number 1 out of a maximum of 40 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.001826 Delta-x Convergence Met Point Number: 150 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13389 NET REACTION COORDINATE UP TO THIS POINT = 20.06681 # OF POINTS ALONG THE PATH = 272 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -663.667434 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05924 -20.06681 2 -0.05922 -19.93292 3 -0.05919 -19.79903 4 -0.05917 -19.66513 5 -0.05914 -19.53124 6 -0.05912 -19.39734 7 -0.05909 -19.26345 8 -0.05907 -19.12955 9 -0.05904 -18.99566 10 -0.05901 -18.86176 11 -0.05899 -18.72791 12 -0.05896 -18.59409 13 -0.05893 -18.46075 14 -0.05891 -18.32690 15 -0.05888 -18.19377 16 -0.05886 -18.06008 17 -0.05884 -17.92629 18 -0.05881 -17.79245 19 -0.05879 -17.65859 20 -0.05877 -17.52473 21 -0.05874 -17.39086 22 -0.05872 -17.25698 23 -0.05870 -17.12310 24 -0.05868 -16.98923 25 -0.05866 -16.85537 26 -0.05864 -16.72154 27 -0.05861 -16.58768 28 -0.05859 -16.45381 29 -0.05857 -16.31995 30 -0.05855 -16.18609 31 -0.05853 -16.05249 32 -0.05851 -15.92021 33 -0.05849 -15.78708 34 -0.05847 -15.65436 35 -0.05844 -15.52072 36 -0.05842 -15.38696 37 -0.05840 -15.25316 38 -0.05838 -15.11983 39 -0.05836 -14.98610 40 -0.05833 -14.85251 41 -0.05831 -14.71870 42 -0.05829 -14.58484 43 -0.05826 -14.45111 44 -0.05824 -14.31728 45 -0.05821 -14.18352 46 -0.05818 -14.04969 47 -0.05815 -13.91593 48 -0.05812 -13.78214 49 -0.05809 -13.64829 50 -0.05806 -13.51443 51 -0.05803 -13.38056 52 -0.05800 -13.24670 53 -0.05796 -13.11286 54 -0.05793 -12.97913 55 -0.05789 -12.84526 56 -0.05785 -12.71219 57 -0.05781 -12.57849 58 -0.05777 -12.44465 59 -0.05773 -12.31093 60 -0.05769 -12.17724 61 -0.05764 -12.04342 62 -0.05760 -11.90958 63 -0.05755 -11.77573 64 -0.05750 -11.64187 65 -0.05745 -11.50805 66 -0.05740 -11.37426 67 -0.05735 -11.24040 68 -0.05730 -11.10662 69 -0.05725 -10.97275 70 -0.05719 -10.83890 71 -0.05713 -10.70506 72 -0.05707 -10.57121 73 -0.05701 -10.43755 74 -0.05694 -10.30739 75 -0.05688 -10.17381 76 -0.05681 -10.04009 77 -0.05674 -9.90655 78 -0.05667 -9.77272 79 -0.05659 -9.63885 80 -0.05651 -9.50498 81 -0.05643 -9.37110 82 -0.05634 -9.23723 83 -0.05624 -9.10334 84 -0.05615 -8.96946 85 -0.05604 -8.83558 86 -0.05593 -8.70169 87 -0.05581 -8.56780 88 -0.05569 -8.43391 89 -0.05556 -8.30002 90 -0.05542 -8.16613 91 -0.05527 -8.03226 92 -0.05511 -7.89847 93 -0.05495 -7.76506 94 -0.05477 -7.63119 95 -0.05458 -7.49730 96 -0.05438 -7.36341 97 -0.05417 -7.22951 98 -0.05395 -7.09561 99 -0.05370 -6.96172 100 -0.05345 -6.82782 101 -0.05317 -6.69392 102 -0.05288 -6.56003 103 -0.05258 -6.42613 104 -0.05225 -6.29223 105 -0.05190 -6.15833 106 -0.05154 -6.02444 107 -0.05115 -5.89054 108 -0.05074 -5.75664 109 -0.05032 -5.62274 110 -0.04986 -5.48884 111 -0.04938 -5.35495 112 -0.04886 -5.22105 113 -0.04832 -5.08715 114 -0.04774 -4.95325 115 -0.04713 -4.81935 116 -0.04648 -4.68545 117 -0.04581 -4.55156 118 -0.04509 -4.41767 119 -0.04433 -4.28379 120 -0.04353 -4.14994 121 -0.04268 -4.01613 122 -0.04177 -3.88238 123 -0.04077 -3.74866 124 -0.03965 -3.61493 125 -0.03839 -3.48114 126 -0.03698 -3.34732 127 -0.03541 -3.21346 128 -0.03369 -3.07958 129 -0.03184 -2.94569 130 -0.02989 -2.81180 131 -0.02785 -2.67790 132 -0.02576 -2.54400 133 -0.02364 -2.41010 134 -0.02153 -2.27621 135 -0.01944 -2.14231 136 -0.01740 -2.00841 137 -0.01542 -1.87451 138 -0.01351 -1.74062 139 -0.01169 -1.60672 140 -0.00997 -1.47282 141 -0.00836 -1.33893 142 -0.00687 -1.20503 143 -0.00551 -1.07114 144 -0.00428 -0.93724 145 -0.00320 -0.80335 146 -0.00226 -0.66945 147 -0.00148 -0.53556 148 -0.00085 -0.40167 149 -0.00038 -0.26779 150 -0.00010 -0.13392 151 0.00000 0.00000 152 -0.00010 0.13392 153 -0.00039 0.26778 154 -0.00088 0.40167 155 -0.00158 0.53556 156 -0.00249 0.66944 157 -0.00364 0.80333 158 -0.00501 0.93722 159 -0.00660 1.07111 160 -0.00842 1.20500 161 -0.01045 1.33890 162 -0.01268 1.47279 163 -0.01509 1.60668 164 -0.01766 1.74057 165 -0.02034 1.87446 166 -0.02311 2.00835 167 -0.02592 2.14224 168 -0.02874 2.27612 169 -0.03153 2.41001 170 -0.03426 2.54388 171 -0.03689 2.67775 172 -0.03940 2.81161 173 -0.04176 2.94545 174 -0.04398 3.07926 175 -0.04606 3.21307 176 -0.04800 3.34685 177 -0.04983 3.48065 178 -0.05157 3.61446 179 -0.05324 3.74830 180 -0.05485 3.88215 181 -0.05640 4.01602 182 -0.05789 4.14989 183 -0.05934 4.28378 184 -0.06075 4.41768 185 -0.06212 4.55157 186 -0.06345 4.68546 187 -0.06473 4.81936 188 -0.06597 4.95325 189 -0.06717 5.08715 190 -0.06832 5.22104 191 -0.06944 5.35494 192 -0.07052 5.48884 193 -0.07157 5.62274 194 -0.07259 5.75663 195 -0.07357 5.89053 196 -0.07452 6.02443 197 -0.07543 6.15833 198 -0.07631 6.29223 199 -0.07715 6.42613 200 -0.07797 6.56002 201 -0.07875 6.69392 202 -0.07950 6.82782 203 -0.08023 6.96172 204 -0.08093 7.09562 205 -0.08160 7.22952 206 -0.08224 7.36342 207 -0.08286 7.49732 208 -0.08345 7.63122 209 -0.08401 7.76512 210 -0.08455 7.89902 211 -0.08506 8.03292 212 -0.08555 8.16682 213 -0.08602 8.30072 214 -0.08646 8.43462 215 -0.08687 8.56852 216 -0.08727 8.70241 217 -0.08765 8.83631 218 -0.08802 8.97021 219 -0.08837 9.10411 220 -0.08870 9.23801 221 -0.08901 9.37190 222 -0.08931 9.50580 223 -0.08960 9.63970 224 -0.08987 9.77360 225 -0.09013 9.90750 226 -0.09038 10.04140 227 -0.09061 10.17529 228 -0.09083 10.30919 229 -0.09104 10.44309 230 -0.09124 10.57699 231 -0.09143 10.71088 232 -0.09160 10.84478 233 -0.09177 10.97868 234 -0.09194 11.11258 235 -0.09209 11.24648 236 -0.09223 11.38038 237 -0.09237 11.51427 238 -0.09250 11.64817 239 -0.09262 11.78207 240 -0.09273 11.91597 241 -0.09284 12.04986 242 -0.09294 12.18375 243 -0.09303 12.31764 244 -0.09312 12.45154 245 -0.09321 12.58543 246 -0.09329 12.71933 247 -0.09337 12.85322 248 -0.09344 12.98712 249 -0.09351 13.12101 250 -0.09357 13.25491 251 -0.09363 13.38879 252 -0.09369 13.52269 253 -0.09375 13.65658 254 -0.09380 13.79048 255 -0.09384 13.92438 256 -0.09389 14.05827 257 -0.09393 14.19217 258 -0.09397 14.32607 259 -0.09400 14.45996 260 -0.09404 14.59385 261 -0.09407 14.72774 262 -0.09410 14.86160 263 -0.09413 14.99532 264 -0.09416 15.12151 265 -0.09418 15.25537 266 -0.09421 15.38895 267 -0.09423 15.52278 268 -0.09426 15.65645 269 -0.09428 15.79030 270 -0.09430 15.92381 271 -0.09432 16.05627 272 -0.09435 16.19011 273 -0.09437 16.32400 -------------------------------------------------------------------------- Total number of points: 272 Total number of gradient calculations: 528 Total number of Hessian calculations: 14 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.129523 -0.233431 -0.550833 2 7 0 3.055743 0.217569 0.443244 3 8 0 1.697574 -0.255546 0.779625 4 16 0 -1.520002 0.179262 -0.703008 5 6 0 -2.458101 -1.211798 -0.024371 6 1 0 -2.803695 -1.808792 -0.873872 7 1 0 -1.822014 -1.831233 0.612169 8 1 0 -3.322085 -0.858170 0.542940 9 1 0 2.342961 -1.201347 -0.998547 10 1 0 1.640710 0.494281 -1.196386 11 1 0 2.976455 1.237307 0.499208 12 7 0 -1.070366 0.981741 0.749865 13 1 0 -0.064390 0.909934 0.889411 14 1 0 -1.345747 1.957190 0.710756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.431598 0.000000 3 O 1.398995 1.477029 0.000000 4 S 3.675936 4.717288 3.569322 0.000000 5 C 4.720238 5.715263 4.339408 1.809869 0.000000 6 H 5.188714 6.338292 5.040640 2.372639 1.094298 7 H 4.418166 5.293264 3.859836 2.421362 1.092469 8 H 5.595235 6.468681 5.061240 2.424078 1.092412 9 H 1.087596 2.144794 2.114937 4.112896 4.898910 10 H 1.088688 2.183409 2.114260 3.214462 4.591795 11 H 1.995734 1.024346 1.985644 4.773145 5.983865 12 N 3.661659 4.207464 3.032039 1.719589 2.708665 13 H 2.862663 3.227021 2.115400 2.277825 3.326649 14 H 4.297433 4.740354 3.763343 2.278184 3.438056 6 7 8 9 10 6 H 0.000000 7 H 1.781157 0.000000 8 H 1.783190 1.789373 0.000000 9 H 5.183879 4.509787 5.881046 0.000000 10 H 5.016064 4.546356 5.429891 1.845929 0.000000 11 H 6.676391 5.696842 6.638112 2.931147 2.282836 12 N 3.664427 2.914920 2.915189 4.412893 3.372750 13 H 4.243162 3.268043 3.722742 3.717154 2.725928 14 H 4.338119 3.819516 3.443882 5.148266 3.833565 11 12 13 14 11 H 0.000000 12 N 4.062622 0.000000 13 H 3.083208 1.018144 0.000000 14 H 4.386846 1.014330 1.664493 0.000000 Symmetry turned off by external request. Stoichiometry C2H8N2OS Framework group C1[X(C2H8N2OS)] Deg. of freedom 36 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6865326 1.0594462 1.0220338 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.05492 -19.32514 -14.51506 -14.45525 -10.38584 Alpha occ. eigenvalues -- -10.30986 -8.07086 -6.02231 -6.01746 -6.01016 Alpha occ. eigenvalues -- -1.23809 -0.98919 -0.88722 -0.84406 -0.76373 Alpha occ. eigenvalues -- -0.70798 -0.63836 -0.57867 -0.57377 -0.53034 Alpha occ. eigenvalues -- -0.50619 -0.50188 -0.47623 -0.45898 -0.44405 Alpha occ. eigenvalues -- -0.41575 -0.35526 -0.33270 -0.30385 Alpha virt. eigenvalues -- 0.10473 0.12754 0.15671 0.16559 0.16980 Alpha virt. eigenvalues -- 0.21099 0.22574 0.23732 0.24433 0.24823 Alpha virt. eigenvalues -- 0.27066 0.30524 0.33492 0.44969 0.46786 Alpha virt. eigenvalues -- 0.47796 0.48651 0.58792 0.60073 0.61644 Alpha virt. eigenvalues -- 0.67593 0.68554 0.69588 0.73413 0.74487 Alpha virt. eigenvalues -- 0.79414 0.80687 0.84688 0.88236 0.89917 Alpha virt. eigenvalues -- 0.92640 0.94492 0.96355 0.98625 0.99167 Alpha virt. eigenvalues -- 0.99448 1.00575 1.01401 1.01702 1.05416 Alpha virt. eigenvalues -- 1.05702 1.06810 1.08293 1.12611 1.16090 Alpha virt. eigenvalues -- 1.22396 1.34458 1.38071 1.48644 1.49691 Alpha virt. eigenvalues -- 1.54718 1.61328 1.72778 1.78432 1.79446 Alpha virt. eigenvalues -- 1.84374 1.88301 1.91406 1.93133 2.14007 Alpha virt. eigenvalues -- 2.14651 2.19314 2.23673 2.24628 2.31447 Alpha virt. eigenvalues -- 2.32896 2.33936 2.40103 2.42401 2.45495 Alpha virt. eigenvalues -- 2.49413 2.56198 2.67506 2.90918 2.99501 Alpha virt. eigenvalues -- 3.76464 3.81830 3.96071 4.06458 4.29748 Alpha virt. eigenvalues -- 4.32505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.857674 0.231093 0.165654 -0.000095 -0.000006 0.000002 2 N 0.231093 6.849550 0.057926 0.000264 0.000001 0.000000 3 O 0.165654 0.057926 8.232744 0.003005 -0.000163 0.000000 4 S -0.000095 0.000264 0.003005 15.659893 0.196103 -0.021534 5 C -0.000006 0.000001 -0.000163 0.196103 5.375152 0.357435 6 H 0.000002 0.000000 0.000000 -0.021534 0.357435 0.500449 7 H -0.000008 -0.000002 0.000117 -0.040957 0.374269 -0.020947 8 H 0.000000 0.000000 0.000000 -0.038317 0.370106 -0.019637 9 H 0.383477 -0.028018 -0.026474 0.000130 0.000007 0.000000 10 H 0.381619 -0.024705 -0.030660 0.000374 -0.000005 0.000000 11 H -0.031495 0.289174 -0.023511 -0.000083 0.000000 0.000000 12 N 0.001077 0.000156 -0.012486 0.176104 -0.048023 0.002551 13 H -0.002059 -0.001359 0.032783 -0.040561 0.001192 -0.000059 14 H -0.000026 -0.000003 0.000182 -0.037477 0.001852 -0.000057 7 8 9 10 11 12 1 C -0.000008 0.000000 0.383477 0.381619 -0.031495 0.001077 2 N -0.000002 0.000000 -0.028018 -0.024705 0.289174 0.000156 3 O 0.000117 0.000000 -0.026474 -0.030660 -0.023511 -0.012486 4 S -0.040957 -0.038317 0.000130 0.000374 -0.000083 0.176104 5 C 0.374269 0.370106 0.000007 -0.000005 0.000000 -0.048023 6 H -0.020947 -0.019637 0.000000 0.000000 0.000000 0.002551 7 H 0.514329 -0.031338 -0.000008 0.000003 0.000000 -0.000362 8 H -0.031338 0.514300 0.000000 0.000000 0.000000 0.001231 9 H -0.000008 0.000000 0.497229 -0.038573 0.002741 -0.000037 10 H 0.000003 0.000000 -0.038573 0.509865 -0.004037 0.001181 11 H 0.000000 0.000000 0.002741 -0.004037 0.396092 0.000230 12 N -0.000362 0.001231 -0.000037 0.001181 0.000230 7.152095 13 H 0.001042 -0.000351 0.000341 -0.001842 -0.000686 0.294979 14 H -0.000259 0.000590 0.000001 -0.000021 -0.000004 0.322489 13 14 1 C -0.002059 -0.000026 2 N -0.001359 -0.000003 3 O 0.032783 0.000182 4 S -0.040561 -0.037477 5 C 0.001192 0.001852 6 H -0.000059 -0.000057 7 H 0.001042 -0.000259 8 H -0.000351 0.000590 9 H 0.000341 0.000001 10 H -0.001842 -0.000021 11 H -0.000686 -0.000004 12 N 0.294979 0.322489 13 H 0.369313 -0.029477 14 H -0.029477 0.379794 Mulliken atomic charges: 1 1 C 0.013093 2 N -0.374078 3 O -0.399116 4 S 0.143150 5 C -0.627920 6 H 0.201796 7 H 0.204119 8 H 0.203415 9 H 0.209186 10 H 0.206800 11 H 0.371578 12 N -0.891183 13 H 0.376743 14 H 0.362415 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.429079 2 N -0.002500 3 O -0.399116 4 S 0.143150 5 C -0.018590 12 N -0.152024 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.530027 2 N -0.518882 3 O -0.279853 4 S -0.007809 5 C -1.350199 6 H 0.572239 7 H 0.246345 8 H 0.581795 9 H 0.537219 10 H 0.268090 11 H 0.546776 12 N -1.129677 13 H 0.346256 14 H 0.717726 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.275282 2 N 0.027894 3 O -0.279853 4 S -0.007809 5 C 0.050181 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.065695 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1152.3952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6104 Y= 1.8024 Z= -1.8447 Tot= 2.6503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9258 YY= -36.5534 ZZ= -47.0220 XY= 6.6680 XZ= -5.2429 YZ= 3.1601 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7587 YY= 6.6136 ZZ= -3.8549 XY= 6.6680 XZ= -5.2429 YZ= 3.1601 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.8507 YYY= 13.1242 ZZZ= -0.2902 XYY= 5.2178 XXY= 7.8521 XXZ= -11.1591 XZZ= 6.8939 YZZ= 0.0519 YYZ= 3.3299 XYZ= 1.3980 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1220.1639 YYYY= -158.7961 ZZZZ= -163.8756 XXXY= 24.8374 XXXZ= -89.8410 YYYX= -36.7230 YYYZ= -3.1249 ZZZX= -46.5284 ZZZY= -11.7859 XXYY= -188.0143 XXZZ= -225.1810 YYZZ= -53.3982 XXYZ= 16.8304 YYXZ= -15.9997 ZZXY= -3.9051 N-N= 2.947713434927D+02 E-N=-2.156117676544D+03 KE= 6.601127890192D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.766 6.706 57.799 2.582 4.561 57.622 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129989 -0.000012000 0.000004198 2 7 -0.000055905 0.000324375 -0.000028185 3 8 0.000235094 -0.000109223 -0.000001854 4 16 -0.000036595 -0.000179947 0.000023705 5 6 -0.000326150 0.000153905 -0.000015086 6 1 -0.000030145 0.000022168 -0.000003380 7 1 -0.000058815 0.000020899 -0.000012916 8 1 0.000003137 0.000020681 -0.000020426 9 1 0.000022786 0.000053040 0.000017751 10 1 0.000028337 -0.000056338 0.000025777 11 1 -0.000028413 -0.000053498 -0.000008847 12 7 0.000104534 -0.000138920 0.000017313 13 1 -0.000013800 -0.000022874 0.000001050 14 1 0.000025948 -0.000022269 0.000000898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326150 RMS 0.000098651 This type of calculation cannot be archived. CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 23 hours 3 minutes 12.4 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 7 20:59:23 2012.