Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/rzepa/run/63138/Gau-30487.inp -scrdir=/home/rzepa/run/63138/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 30488. 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 11-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2673870.cx1b/rwf ---------------------------------------------------------------------- # irc(calcall,maxpoints=150,maxcycle=40,lqa,tight,stepsize=10) rwb97xd /6-311g(d,p) integral=grid=ultrafine # scrf(cpcm,solvent=cyclohexane) ---------------------------------------------------------------------- 1/6=40,7=10,10=4,14=-1,18=10,26=3,38=1,39=10,42=150,44=3,45=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=2,72=17,74=-58,75=-5,116=1/1,2,3; 4//1; 5/5=2,38=5,53=17/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/6=40,7=10,10=4,14=-1,18=10,39=10,42=150,44=3,45=2,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=2,72=17,74=-58,75=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5,53=17/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/6=40,7=10,10=4,14=-1,18=10,39=10,42=150,44=3,45=2,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.76776 1.29309 -0.12758 C -1.51567 -0.06457 -0.08567 C -0.66221 -1.24367 0.37789 C 0.66238 -1.24359 -0.37786 C 1.51569 -0.06436 0.08563 C 0.76757 1.2932 0.1276 H -0.95418 1.74874 -1.10312 H -2.40742 0.02229 0.5413 H -0.46094 -1.1758 1.4549 H 1.21075 -2.17636 -0.21643 H 1.87587 -0.30022 1.09303 H 1.22417 1.97117 -0.59772 H 2.40738 0.02264 -0.5414 H 0.95392 1.74882 1.10316 H -1.22445 1.97097 0.59777 H -1.87575 -0.30049 -1.09309 H -1.21045 -2.17652 0.21649 H 0.46109 -1.1758 -1.45487 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 = 0.100 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767756 1.293093 -0.127584 2 6 0 -1.515673 -0.064572 -0.085671 3 6 0 -0.662212 -1.243669 0.377889 4 6 0 0.662381 -1.243593 -0.377864 5 6 0 1.515688 -0.064360 0.085634 6 6 0 0.767571 1.293196 0.127596 7 1 0 -0.954177 1.748737 -1.103123 8 1 0 -2.407419 0.022294 0.541298 9 1 0 -0.460939 -1.175801 1.454896 10 1 0 1.210746 -2.176360 -0.216429 11 1 0 1.875868 -0.300219 1.093030 12 1 0 1.224171 1.971170 -0.597724 13 1 0 2.407379 0.022636 -0.541397 14 1 0 0.953921 1.748825 1.103155 15 1 0 -1.224448 1.970969 0.597769 16 1 0 -1.875746 -0.300494 -1.093091 17 1 0 -1.210447 -2.176518 0.216490 18 1 0 0.461092 -1.175802 -1.454872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550610 0.000000 3 C 2.588784 1.527597 0.000000 4 C 2.922791 2.493869 1.525027 0.000000 5 C 2.665006 3.036197 2.493879 1.527598 0.000000 6 C 1.556389 2.664999 2.922774 2.588794 1.550612 7 H 1.092721 2.153735 3.351586 3.477542 3.286442 8 H 2.179639 1.093548 2.162201 3.445432 3.950431 9 H 2.948528 2.172703 1.097752 2.150686 2.649006 10 H 3.994930 3.451102 2.175109 1.093993 2.155175 11 H 3.319230 3.598251 2.800602 2.127448 1.095539 12 H 2.156059 3.451548 3.852979 3.270879 2.166874 13 H 3.444819 3.950395 3.445432 2.162198 1.093548 14 H 2.164851 3.286428 3.477486 3.351564 2.153734 15 H 1.092804 2.166872 3.270834 3.852973 3.451550 16 H 2.167802 1.095539 2.127446 2.800549 3.598191 17 H 3.514621 2.155175 1.093993 2.175107 3.451108 18 H 3.060589 2.648988 2.150681 1.097752 2.172703 6 7 8 9 10 6 C 0.000000 7 H 2.164856 0.000000 8 H 3.444837 2.792246 0.000000 9 H 3.060540 3.916588 2.461478 0.000000 10 H 3.514623 4.569410 4.301087 2.566900 0.000000 11 H 2.167799 4.126798 4.330700 2.521558 2.382641 12 H 1.092804 2.247243 4.275971 4.117799 4.165042 13 H 2.179642 3.820342 4.935028 3.694412 2.524504 14 H 1.092721 2.916933 3.820366 3.267872 4.149017 15 H 2.156057 1.736510 2.280338 3.349594 4.877851 16 H 3.319194 2.246940 1.748741 3.043037 3.716698 17 H 3.994918 4.149058 2.524483 1.759785 2.459592 18 H 2.948574 3.267972 3.694385 3.052358 1.759784 11 12 13 14 15 11 H 0.000000 12 H 2.905609 0.000000 13 H 1.748740 2.280337 0.000000 14 H 2.246924 1.736509 2.792278 0.000000 15 H 3.874989 2.724874 4.275964 2.247233 0.000000 16 H 4.342088 3.874962 4.330582 4.126768 2.905639 17 H 3.716740 4.877871 4.301086 4.569352 4.165000 18 H 3.043032 3.349691 2.461448 3.916609 4.117834 16 17 18 16 H 0.000000 17 H 2.382665 0.000000 18 H 2.521480 2.566891 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2687548 4.1648151 2.3987621 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.7811295168 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.7701759094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.926 1.100 -0.767756 1.293093 -0.127584 2 C 2 1.926 1.100 -1.515673 -0.064572 -0.085671 3 C 3 1.926 1.100 -0.662212 -1.243669 0.377889 4 C 4 1.926 1.100 0.662381 -1.243593 -0.377864 5 C 5 1.926 1.100 1.515688 -0.064360 0.085634 6 C 6 1.926 1.100 0.767571 1.293196 0.127596 7 H 7 1.443 1.100 -0.954177 1.748737 -1.103123 8 H 8 1.443 1.100 -2.407419 0.022294 0.541298 9 H 9 1.443 1.100 -0.460939 -1.175801 1.454896 10 H 10 1.443 1.100 1.210746 -2.176360 -0.216429 11 H 11 1.443 1.100 1.875868 -0.300219 1.093030 12 H 12 1.443 1.100 1.224171 1.971170 -0.597724 13 H 13 1.443 1.100 2.407379 0.022636 -0.541397 14 H 14 1.443 1.100 0.953921 1.748825 1.103155 15 H 15 1.443 1.100 -1.224448 1.970969 0.597769 16 H 16 1.443 1.100 -1.875746 -0.300494 -1.093091 17 H 17 1.443 1.100 -1.210447 -2.176518 0.216490 18 H 18 1.443 1.100 0.461092 -1.175802 -1.454872 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00554 SCF Done: E(RwB97XD) = -235.852136848 A.U. after 10 cycles Convg = 0.3497D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 **** Warning!!: The largest alpha MO coefficient is 0.10647249D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.34D+01 1.27D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 1.74D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.19D-02 2.36D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.18D-05 2.19D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.39D-07 1.36D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.62D-09 6.73D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.06D-12 4.87D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.79D-14 3.73D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 358 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.06 Bohr**3. 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 -- -10.27135 -10.27117 -10.27049 -10.27049 -10.26970 Alpha occ. eigenvalues -- -10.26947 -0.92163 -0.83488 -0.83433 -0.70514 Alpha occ. eigenvalues -- -0.69986 -0.61984 -0.56081 -0.55561 -0.51674 Alpha occ. eigenvalues -- -0.50198 -0.46077 -0.45040 -0.44851 -0.42722 Alpha occ. eigenvalues -- -0.41931 -0.37798 -0.37587 -0.36986 Alpha virt. eigenvalues -- 0.11001 0.13658 0.15312 0.15785 0.17695 Alpha virt. eigenvalues -- 0.18306 0.18977 0.19037 0.20526 0.22874 Alpha virt. eigenvalues -- 0.24219 0.26122 0.27884 0.28552 0.29955 Alpha virt. eigenvalues -- 0.32799 0.34782 0.38002 0.38654 0.41561 Alpha virt. eigenvalues -- 0.43962 0.44242 0.45401 0.47771 0.48716 Alpha virt. eigenvalues -- 0.50610 0.51501 0.59183 0.59509 0.62491 Alpha virt. eigenvalues -- 0.62590 0.63645 0.63939 0.66582 0.67136 Alpha virt. eigenvalues -- 0.68128 0.68476 0.68863 0.69311 0.69861 Alpha virt. eigenvalues -- 0.70256 0.72157 0.72323 0.73461 0.73908 Alpha virt. eigenvalues -- 0.73952 0.74887 0.78004 0.83746 0.96385 Alpha virt. eigenvalues -- 1.02872 1.07886 1.09772 1.10701 1.20105 Alpha virt. eigenvalues -- 1.25777 1.29212 1.31657 1.33379 1.37399 Alpha virt. eigenvalues -- 1.37991 1.42619 1.44925 1.51555 1.52358 Alpha virt. eigenvalues -- 1.53655 1.54793 1.56864 1.57115 1.58522 Alpha virt. eigenvalues -- 1.62462 1.63787 1.65032 1.68999 1.70755 Alpha virt. eigenvalues -- 1.72421 1.74538 1.78371 1.78452 1.79149 Alpha virt. eigenvalues -- 1.79808 1.81567 1.82192 1.83664 1.84878 Alpha virt. eigenvalues -- 1.86381 1.89074 1.90220 1.92517 1.96062 Alpha virt. eigenvalues -- 2.04369 2.06247 2.08005 2.08667 2.16098 Alpha virt. eigenvalues -- 2.18959 2.19826 2.23101 2.26614 2.27512 Alpha virt. eigenvalues -- 2.31180 2.32520 2.34138 2.38519 2.43317 Alpha virt. eigenvalues -- 2.44326 2.46177 2.47800 2.50127 2.50913 Alpha virt. eigenvalues -- 2.51353 2.52576 2.58333 2.63687 2.66074 Alpha virt. eigenvalues -- 2.66577 2.69497 2.69603 2.72334 2.76852 Alpha virt. eigenvalues -- 2.77148 2.78244 2.79546 2.82052 2.86178 Alpha virt. eigenvalues -- 2.87687 2.87995 2.89464 2.90917 2.92770 Alpha virt. eigenvalues -- 2.93924 2.98461 3.07711 3.23738 3.26296 Alpha virt. eigenvalues -- 3.27900 3.36855 3.50846 3.61212 3.79007 Alpha virt. eigenvalues -- 3.92309 3.93598 4.05658 4.10397 4.15432 Alpha virt. eigenvalues -- 4.22281 4.31478 4.32214 4.37849 4.60740 Alpha virt. eigenvalues -- 23.96696 23.97248 23.99451 24.00217 24.05672 Alpha virt. eigenvalues -- 24.08195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.008113 0.328601 -0.060755 -0.008825 -0.048222 0.337225 2 C 0.328601 4.995018 0.360944 -0.078523 -0.010052 -0.048223 3 C -0.060755 0.360944 4.989273 0.364033 -0.078521 -0.008825 4 C -0.008825 -0.078523 0.364033 4.989272 0.360942 -0.060753 5 C -0.048222 -0.010052 -0.078521 0.360942 4.995017 0.328600 6 C 0.337225 -0.048223 -0.008825 -0.060753 0.328600 5.008117 7 H 0.417480 -0.037014 0.004868 0.000651 0.002220 -0.038662 8 H -0.033072 0.412982 -0.032441 0.007917 -0.000716 0.004215 9 H -0.001476 -0.042276 0.409187 -0.049273 -0.004077 -0.001192 10 H -0.000362 0.007344 -0.031288 0.413294 -0.031657 0.007128 11 H 0.003460 0.000669 -0.006995 -0.042267 0.415735 -0.043298 12 H -0.035969 0.005227 -0.000466 0.002470 -0.035378 0.414857 13 H 0.004215 -0.000717 0.007917 -0.032441 0.412982 -0.033073 14 H -0.038662 0.002220 0.000652 0.004867 -0.037014 0.417481 15 H 0.414857 -0.035378 0.002469 -0.000466 0.005227 -0.035970 16 H -0.043298 0.415735 -0.042268 -0.006996 0.000669 0.003459 17 H 0.007128 -0.031657 0.413294 -0.031288 0.007344 -0.000362 18 H -0.001191 -0.004078 -0.049274 0.409188 -0.042277 -0.001475 7 8 9 10 11 12 1 C 0.417480 -0.033072 -0.001476 -0.000362 0.003460 -0.035969 2 C -0.037014 0.412982 -0.042276 0.007344 0.000669 0.005227 3 C 0.004868 -0.032441 0.409187 -0.031288 -0.006995 -0.000466 4 C 0.000651 0.007917 -0.049273 0.413294 -0.042267 0.002470 5 C 0.002220 -0.000716 -0.004077 -0.031657 0.415735 -0.035378 6 C -0.038662 0.004215 -0.001192 0.007128 -0.043298 0.414857 7 H 0.575063 0.004678 -0.000395 0.000038 -0.000441 -0.014976 8 H 0.004678 0.568045 -0.007160 -0.000348 -0.000007 -0.000335 9 H -0.000395 -0.007160 0.594494 -0.003711 0.005639 0.000066 10 H 0.000038 -0.000348 -0.003711 0.567295 -0.009170 -0.000291 11 H -0.000441 -0.000007 0.005639 -0.009170 0.585209 0.006680 12 H -0.014976 -0.000335 0.000066 -0.000291 0.006680 0.571634 13 H 0.000094 0.000072 0.000107 -0.002664 -0.030248 -0.014311 14 H 0.007130 0.000094 -0.000939 -0.000315 -0.014900 -0.031141 15 H -0.031141 -0.014311 0.001079 0.000049 -0.000127 0.004269 16 H -0.014899 -0.030248 0.009011 0.000003 0.000064 -0.000127 17 H -0.000315 -0.002665 -0.031057 -0.005832 0.000003 0.000049 18 H -0.000939 0.000108 0.009045 -0.031057 0.009011 0.001079 13 14 15 16 17 18 1 C 0.004215 -0.038662 0.414857 -0.043298 0.007128 -0.001191 2 C -0.000717 0.002220 -0.035378 0.415735 -0.031657 -0.004078 3 C 0.007917 0.000652 0.002469 -0.042268 0.413294 -0.049274 4 C -0.032441 0.004867 -0.000466 -0.006996 -0.031288 0.409188 5 C 0.412982 -0.037014 0.005227 0.000669 0.007344 -0.042277 6 C -0.033073 0.417481 -0.035970 0.003459 -0.000362 -0.001475 7 H 0.000094 0.007130 -0.031141 -0.014899 -0.000315 -0.000939 8 H 0.000072 0.000094 -0.014311 -0.030248 -0.002665 0.000108 9 H 0.000107 -0.000939 0.001079 0.009011 -0.031057 0.009045 10 H -0.002664 -0.000315 0.000049 0.000003 -0.005832 -0.031057 11 H -0.030248 -0.014900 -0.000127 0.000064 0.000003 0.009011 12 H -0.014311 -0.031141 0.004269 -0.000127 0.000049 0.001079 13 H 0.568046 0.004679 -0.000335 -0.000007 -0.000348 -0.007161 14 H 0.004679 0.575063 -0.014976 -0.000441 0.000038 -0.000395 15 H -0.000335 -0.014976 0.571636 0.006680 -0.000291 0.000066 16 H -0.000007 -0.000441 0.006680 0.585210 -0.009169 0.005640 17 H -0.000348 0.000038 -0.000291 -0.009169 0.567295 -0.003711 18 H -0.007161 -0.000395 0.000066 0.005640 -0.003711 0.594495 Mulliken atomic charges: 1 1 C -0.249244 2 C -0.240823 3 C -0.241804 4 C -0.241802 5 C -0.240821 6 C -0.249249 7 H 0.126559 8 H 0.123194 9 H 0.112928 10 H 0.121545 11 H 0.120983 12 H 0.126664 13 H 0.123194 14 H 0.126559 15 H 0.126663 16 H 0.120982 17 H 0.121545 18 H 0.112927 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003978 2 C 0.003353 3 C -0.007331 4 C -0.007330 5 C 0.003356 6 C 0.003974 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.101002 2 C 0.119311 3 C 0.103601 4 C 0.103610 5 C 0.119311 6 C 0.100999 7 H -0.051991 8 H -0.056245 9 H -0.053034 10 H -0.054568 11 H -0.057348 12 H -0.050731 13 H -0.056246 14 H -0.051990 15 H -0.050731 16 H -0.057348 17 H -0.054567 18 H -0.053035 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001720 2 C 0.005717 3 C -0.004000 4 C -0.003992 5 C 0.005717 6 C -0.001721 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 604.0134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0145 Z= 0.0000 Tot= 0.0145 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4100 YY= -40.2743 ZZ= -39.4168 XY= 0.0000 XZ= -0.1323 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3763 YY= -0.2406 ZZ= 0.6169 XY= 0.0000 XZ= -0.1323 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -1.3287 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.3087 XXZ= 0.0002 XZZ= 0.0000 YZZ= 1.3951 YYZ= -0.0002 XYZ= -1.0414 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -377.9802 YYYY= -366.2540 ZZZZ= -98.8600 XXXY= -0.0004 XXXZ= -4.9917 YYYX= 0.0003 YYYZ= -0.0005 ZZZX= 1.9250 ZZZY= 0.0003 XXYY= -123.0184 XXZZ= -77.4321 YYZZ= -77.0917 XXYZ= -0.0004 YYXZ= -0.4042 ZZXY= 0.0000 N-N= 2.537701759094D+02 E-N=-1.053505002510D+03 KE= 2.346525649831D+02 Exact polarizability: 77.046 0.000 76.279 0.233 0.000 68.859 Approx polarizability: 68.996 0.000 68.565 0.145 0.000 69.730 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000034 -0.000000052 -0.000000300 2 6 0.000000100 -0.000000059 -0.000000789 3 6 -0.000000158 0.000000113 -0.000000263 4 6 0.000000162 0.000000049 0.000000232 5 6 -0.000000016 -0.000000017 0.000000756 6 6 -0.000000052 -0.000000031 0.000000335 7 1 0.000000512 -0.000000025 -0.000000406 8 1 -0.000000225 -0.000000002 -0.000001125 9 1 -0.000000689 -0.000000009 -0.000000244 10 1 0.000000070 0.000000058 0.000000552 11 1 -0.000000520 0.000000011 0.000000818 12 1 0.000000245 -0.000000012 0.000000605 13 1 0.000000198 -0.000000007 0.000001179 14 1 -0.000000516 -0.000000027 0.000000373 15 1 -0.000000262 -0.000000020 -0.000000613 16 1 0.000000515 0.000000003 -0.000000812 17 1 -0.000000076 0.000000040 -0.000000566 18 1 0.000000680 -0.000000013 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001179 RMS 0.000000422 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 0.1000 bohr. Integration on MW PES will use step size of 0.1248 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 -0.769236 1.296060 -0.120249 2 6 0 -1.514870 -0.062923 -0.088910 3 6 0 -0.662890 -1.242036 0.376758 4 6 0 0.663059 -1.241961 -0.376733 5 6 0 1.514885 -0.062711 0.088873 6 6 0 0.769052 1.296163 0.120261 7 1 0 -0.965938 1.764326 -1.087904 8 1 0 -2.411208 0.021185 0.531934 9 1 0 -0.463625 -1.174104 1.454148 10 1 0 1.211263 -2.174636 -0.214195 11 1 0 1.867531 -0.296347 1.099529 12 1 0 1.220581 1.963313 -0.618356 13 1 0 2.411170 0.021528 -0.532031 14 1 0 0.965680 1.764417 1.087937 15 1 0 -1.220858 1.963113 0.618400 16 1 0 -1.867411 -0.296620 -1.099588 17 1 0 -1.210965 -2.174794 0.214256 18 1 0 0.463778 -1.174104 -1.454125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550415 0.000000 3 C 2.588485 1.527424 0.000000 4 C 2.925543 2.493259 1.525086 0.000000 5 C 2.665934 3.034966 2.493269 1.527425 0.000000 6 C 1.556976 2.665927 2.925526 2.588496 1.550417 7 H 1.092850 2.153638 3.357870 3.492442 3.298083 8 H 2.178697 1.093592 2.162505 3.445625 3.951905 9 H 2.945137 2.172755 1.097766 2.150848 2.648334 10 H 3.997116 3.450627 2.175182 1.093998 2.155055 11 H 3.313029 3.592702 2.796383 2.127038 1.095614 12 H 2.157015 3.445089 3.848633 3.262360 2.166002 13 H 3.450939 3.951870 3.445625 2.162502 1.093593 14 H 2.165411 3.298070 3.492388 3.357848 2.153637 15 H 1.092942 2.165999 3.262315 3.848627 3.445091 16 H 2.168346 1.095614 2.127036 2.796331 3.592643 17 H 3.514804 2.155056 1.093998 2.175181 3.450634 18 H 3.066147 2.648317 2.150843 1.097766 2.172755 6 7 8 9 10 6 C 0.000000 7 H 2.165416 0.000000 8 H 3.450956 2.784102 0.000000 9 H 3.066100 3.917744 2.464199 0.000000 10 H 3.514806 4.584648 4.301237 2.567038 0.000000 11 H 2.168343 4.130349 4.327887 2.516049 2.384225 12 H 1.092942 2.245203 4.276087 4.120099 4.157651 13 H 2.178700 3.840729 4.938356 3.693087 2.522684 14 H 1.092850 2.909541 3.840751 3.288150 4.155960 15 H 2.157013 1.736656 2.279362 3.333768 4.871283 16 H 3.312994 2.249509 1.748880 3.043379 3.713368 17 H 3.997105 4.155999 2.522663 1.759894 2.459829 18 H 2.945183 3.288249 3.693060 3.052560 1.759893 11 12 13 14 15 11 H 0.000000 12 H 2.911312 0.000000 13 H 1.748879 2.279360 0.000000 14 H 2.249493 1.736655 2.784134 0.000000 15 H 3.856785 2.736821 4.276081 2.245193 0.000000 16 H 4.334272 3.856758 4.327770 4.130320 2.911341 17 H 3.713410 4.871303 4.301237 4.584592 4.157608 18 H 3.043374 3.333864 2.464169 3.917766 4.120132 16 17 18 16 H 0.000000 17 H 2.384249 0.000000 18 H 2.515973 2.567029 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2674059 4.1661205 2.3972875 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.7662306568 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.7552804220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.926 1.100 -0.769236 1.296060 -0.120249 2 C 2 1.926 1.100 -1.514870 -0.062923 -0.088910 3 C 3 1.926 1.100 -0.662890 -1.242036 0.376758 4 C 4 1.926 1.100 0.663059 -1.241961 -0.376733 5 C 5 1.926 1.100 1.514885 -0.062711 0.088873 6 C 6 1.926 1.100 0.769052 1.296163 0.120261 7 H 7 1.443 1.100 -0.965938 1.764326 -1.087904 8 H 8 1.443 1.100 -2.411208 0.021185 0.531934 9 H 9 1.443 1.100 -0.463625 -1.174104 1.454148 10 H 10 1.443 1.100 1.211263 -2.174636 -0.214195 11 H 11 1.443 1.100 1.867531 -0.296347 1.099529 12 H 12 1.443 1.100 1.220581 1.963313 -0.618356 13 H 13 1.443 1.100 2.411170 0.021528 -0.532031 14 H 14 1.443 1.100 0.965680 1.764417 1.087937 15 H 15 1.443 1.100 -1.220858 1.963113 0.618400 16 H 16 1.443 1.100 -1.867411 -0.296620 -1.099588 17 H 17 1.443 1.100 -1.210965 -2.174794 0.214256 18 H 18 1.443 1.100 0.463778 -1.174104 -1.454125 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00555 SCF Done: E(RwB97XD) = -235.852153522 A.U. after 8 cycles Convg = 0.8864D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 **** Warning!!: The largest alpha MO coefficient is 0.10671294D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.34D+01 1.27D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 1.74D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.19D-02 2.37D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.21D-05 2.15D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.40D-07 1.36D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.62D-09 6.66D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.09D-12 4.79D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.80D-14 3.69D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.08 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085019 0.000105228 0.000346662 2 6 0.000026849 -0.000003200 -0.000168878 3 6 -0.000031775 -0.000022909 -0.000055465 4 6 0.000031776 -0.000022959 0.000055419 5 6 -0.000026761 -0.000003164 0.000168872 6 6 0.000084997 0.000105283 -0.000346635 7 1 -0.000025932 0.000017079 0.000146917 8 1 0.000000864 -0.000010275 -0.000050127 9 1 -0.000012414 -0.000001496 -0.000005123 10 1 0.000001794 -0.000001046 0.000009559 11 1 -0.000039909 0.000015349 0.000008065 12 1 -0.000055573 -0.000098744 -0.000022493 13 1 -0.000000888 -0.000010283 0.000050191 14 1 0.000025927 0.000017089 -0.000146959 15 1 0.000055566 -0.000098739 0.000022481 16 1 0.000039894 0.000015347 -0.000008056 17 1 -0.000001800 -0.000001064 -0.000009576 18 1 0.000012406 -0.000001496 0.000005146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346662 RMS 0.000088823 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 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12481 NET REACTION COORDINATE UP TO THIS POINT = 0.12481 # 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 -0.770562 1.296783 -0.112907 2 6 0 -1.514027 -0.063283 -0.092184 3 6 0 -0.663600 -1.242492 0.375570 4 6 0 0.663769 -1.242416 -0.375546 5 6 0 1.514043 -0.063071 0.092148 6 6 0 0.770377 1.296887 0.112919 7 1 0 -0.977342 1.777557 -1.072282 8 1 0 -2.414827 0.018214 0.522548 9 1 0 -0.466431 -1.174535 1.453354 10 1 0 1.211808 -2.174988 -0.211835 11 1 0 1.859229 -0.294361 1.105962 12 1 0 1.216612 1.952938 -0.638744 13 1 0 2.414790 0.018557 -0.522643 14 1 0 0.977083 1.777652 1.072314 15 1 0 -1.216888 1.952738 0.638786 16 1 0 -1.859111 -0.294633 -1.106019 17 1 0 -1.211509 -2.175146 0.211895 18 1 0 0.466584 -1.174533 -1.453331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550145 0.000000 3 C 2.588043 1.527270 0.000000 4 C 2.928108 2.492678 1.525150 0.000000 5 C 2.666584 3.033675 2.492687 1.527271 0.000000 6 C 1.557399 2.666577 2.928092 2.588054 1.550147 7 H 1.092840 2.153442 3.363838 3.506982 3.309200 8 H 2.177647 1.093608 2.162817 3.445796 3.953209 9 H 2.941612 2.172792 1.097776 2.151008 2.647736 10 H 3.999096 3.450187 2.175258 1.094001 2.154982 11 H 3.306536 3.587172 2.792327 2.126687 1.095658 12 H 2.157755 3.438061 3.843801 3.253490 2.164939 13 H 3.456619 3.953175 3.445797 2.162814 1.093608 14 H 2.165698 3.309188 3.506930 3.363818 2.153442 15 H 1.092944 2.164936 3.253445 3.843793 3.438063 16 H 2.168828 1.095658 2.126685 2.792276 3.587115 17 H 3.514858 2.154982 1.094001 2.175256 3.450193 18 H 3.071591 2.647719 2.151003 1.097776 2.172792 6 7 8 9 10 6 C 0.000000 7 H 2.165702 0.000000 8 H 3.456635 2.775812 0.000000 9 H 3.071545 3.918509 2.466839 0.000000 10 H 3.514861 4.599495 4.301387 2.567147 0.000000 11 H 2.168825 4.133246 4.325000 2.510793 2.385896 12 H 1.092944 2.243245 4.275407 4.121965 4.149946 13 H 2.177651 3.860408 4.941419 3.691811 2.520993 14 H 1.092840 2.901562 3.860429 3.308222 4.162631 15 H 2.157753 1.736612 2.278366 3.317611 4.864179 16 H 3.306501 2.252249 1.748978 3.043711 3.710235 17 H 3.999086 4.162668 2.520974 1.759996 2.460083 18 H 2.941658 3.308317 3.691784 3.052759 1.759995 11 12 13 14 15 11 H 0.000000 12 H 2.916729 0.000000 13 H 1.748977 2.278364 0.000000 14 H 2.252232 1.736611 2.775843 0.000000 15 H 3.837994 2.748455 4.275402 2.243236 0.000000 16 H 4.326536 3.837967 4.324887 4.133218 2.916756 17 H 3.710275 4.864200 4.301386 4.599442 4.149903 18 H 3.043706 3.317706 2.466810 3.918531 4.121997 16 17 18 16 H 0.000000 17 H 2.385921 0.000000 18 H 2.510718 2.567138 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2664826 4.1677158 2.3960979 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.7622940813 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.7513459710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.926 1.100 -0.770562 1.296783 -0.112907 2 C 2 1.926 1.100 -1.514027 -0.063283 -0.092184 3 C 3 1.926 1.100 -0.663600 -1.242492 0.375570 4 C 4 1.926 1.100 0.663769 -1.242416 -0.375546 5 C 5 1.926 1.100 1.514043 -0.063071 0.092148 6 C 6 1.926 1.100 0.770377 1.296887 0.112919 7 H 7 1.443 1.100 -0.977342 1.777557 -1.072282 8 H 8 1.443 1.100 -2.414827 0.018214 0.522548 9 H 9 1.443 1.100 -0.466431 -1.174535 1.453354 10 H 10 1.443 1.100 1.211808 -2.174988 -0.211835 11 H 11 1.443 1.100 1.859229 -0.294361 1.105962 12 H 12 1.443 1.100 1.216612 1.952938 -0.638744 13 H 13 1.443 1.100 2.414790 0.018557 -0.522643 14 H 14 1.443 1.100 0.977083 1.777652 1.072314 15 H 15 1.443 1.100 -1.216888 1.952738 0.638786 16 H 16 1.443 1.100 -1.859111 -0.294633 -1.106019 17 H 17 1.443 1.100 -1.211509 -2.175146 0.211895 18 H 18 1.443 1.100 0.466584 -1.174533 -1.453331 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00555 SCF Done: E(RwB97XD) = -235.852204010 A.U. after 8 cycles Convg = 0.4400D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 **** Warning!!: The largest alpha MO coefficient is 0.10664417D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.34D+01 1.26D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 1.75D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.20D-02 2.37D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.24D-05 2.11D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.40D-07 1.37D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.62D-09 6.57D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.13D-12 4.68D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.82D-14 3.67D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 358 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.08 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147441 0.000139523 0.000709225 2 6 0.000068907 -0.000018709 -0.000330290 3 6 -0.000067852 -0.000045276 -0.000116268 4 6 0.000067867 -0.000045232 0.000116233 5 6 -0.000068902 -0.000018709 0.000330372 6 6 0.000147427 0.000139602 -0.000709264 7 1 -0.000072773 0.000071072 0.000212409 8 1 -0.000014141 -0.000022367 -0.000087430 9 1 -0.000023747 -0.000003381 -0.000008409 10 1 0.000004030 -0.000002462 0.000019219 11 1 -0.000073573 0.000023983 0.000034099 12 1 -0.000073342 -0.000142476 -0.000106557 13 1 0.000014149 -0.000022368 0.000087454 14 1 0.000072764 0.000071097 -0.000212428 15 1 0.000073355 -0.000142456 0.000106548 16 1 0.000073551 0.000023993 -0.000034092 17 1 -0.000004028 -0.000002465 -0.000019227 18 1 0.000023750 -0.000003368 0.000008406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709264 RMS 0.000170800 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 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12466 NET REACTION COORDINATE UP TO THIS POINT = 0.24947 # OF POINTS ALONG THE PATH = 2 # 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 -0.771793 1.297430 -0.105539 2 6 0 -1.513164 -0.063575 -0.095443 3 6 0 -0.664321 -1.242931 0.374362 4 6 0 0.664490 -1.242855 -0.374338 5 6 0 1.513180 -0.063363 0.095408 6 6 0 0.771608 1.297535 0.105550 7 1 0 -0.988565 1.790656 -1.056345 8 1 0 -2.418317 0.015397 0.513228 9 1 0 -0.469269 -1.174968 1.452540 10 1 0 1.212361 -2.175319 -0.209435 11 1 0 1.850991 -0.292227 1.112299 12 1 0 1.212362 1.942277 -0.659034 13 1 0 2.418282 0.015740 -0.513321 14 1 0 0.988304 1.790755 1.056376 15 1 0 -1.212636 1.942077 0.659074 16 1 0 -1.850875 -0.292497 -1.112355 17 1 0 -1.212062 -2.175477 0.209494 18 1 0 0.469422 -1.174965 -1.452518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549861 0.000000 3 C 2.587526 1.527132 0.000000 4 C 2.930565 2.492120 1.525218 0.000000 5 C 2.667066 3.032357 2.492129 1.527133 0.000000 6 C 1.557770 2.667059 2.930549 2.587537 1.549863 7 H 1.092837 2.153302 3.369675 3.521351 3.320038 8 H 2.176585 1.093626 2.163140 3.445964 3.954421 9 H 2.938007 2.172824 1.097786 2.151163 2.647183 10 H 4.000956 3.449775 2.175339 1.094004 2.154942 11 H 3.299869 3.581685 2.788402 2.126398 1.095702 12 H 2.158485 3.430681 3.838671 3.244423 2.163855 13 H 3.462022 3.954388 3.445965 2.163137 1.093626 14 H 2.165955 3.320026 3.521301 3.369657 2.153302 15 H 1.092953 2.163852 3.244378 3.838663 3.430683 16 H 2.169323 1.095702 2.126397 2.788353 3.581629 17 H 3.514850 2.154943 1.094004 2.175338 3.449781 18 H 3.076963 2.647166 2.151158 1.097785 2.172824 6 7 8 9 10 6 C 0.000000 7 H 2.165959 0.000000 8 H 3.462037 2.767543 0.000000 9 H 3.076919 3.919069 2.469426 0.000000 10 H 3.514853 4.614140 4.301546 2.567244 0.000000 11 H 2.169321 4.135759 4.322096 2.505714 2.387648 12 H 1.092952 2.241635 4.274212 4.123572 4.142069 13 H 2.176588 3.879666 4.944339 3.690575 2.519391 14 H 1.092837 2.893373 3.879687 3.328209 4.169199 15 H 2.158483 1.736605 2.277506 3.301235 4.856735 16 H 3.299835 2.255270 1.749088 3.044056 3.707250 17 H 4.000946 4.169234 2.519372 1.760093 2.460352 18 H 2.938052 3.328301 3.690549 3.052950 1.760092 11 12 13 14 15 11 H 0.000000 12 H 2.922067 0.000000 13 H 1.749086 2.277503 0.000000 14 H 2.255253 1.736604 2.767574 0.000000 15 H 3.818814 2.760077 4.274208 2.241626 0.000000 16 H 4.318901 3.818788 4.321985 4.135731 2.922093 17 H 3.707289 4.856756 4.301546 4.614089 4.142026 18 H 3.044051 3.301329 2.469398 3.919092 4.123602 16 17 18 16 H 0.000000 17 H 2.387673 0.000000 18 H 2.505641 2.567235 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2657210 4.1693982 2.3950732 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.7616013640 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.7506543069 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.771793 1.297430 -0.105539 2 C 2 1.925 1.100 -1.513164 -0.063575 -0.095443 3 C 3 1.925 1.100 -0.664321 -1.242931 0.374362 4 C 4 1.925 1.100 0.664490 -1.242855 -0.374338 5 C 5 1.925 1.100 1.513180 -0.063363 0.095408 6 C 6 1.925 1.100 0.771608 1.297535 0.105550 7 H 7 1.443 1.100 -0.988565 1.790656 -1.056345 8 H 8 1.443 1.100 -2.418317 0.015397 0.513228 9 H 9 1.443 1.100 -0.469269 -1.174968 1.452540 10 H 10 1.443 1.100 1.212361 -2.175319 -0.209435 11 H 11 1.443 1.100 1.850991 -0.292227 1.112299 12 H 12 1.443 1.100 1.212362 1.942277 -0.659034 13 H 13 1.443 1.100 2.418282 0.015740 -0.513321 14 H 14 1.443 1.100 0.988304 1.790755 1.056376 15 H 15 1.443 1.100 -1.212636 1.942077 0.659074 16 H 16 1.443 1.100 -1.850875 -0.292497 -1.112355 17 H 17 1.443 1.100 -1.212062 -2.175477 0.209494 18 H 18 1.443 1.100 0.469422 -1.174965 -1.452518 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00555 SCF Done: E(RwB97XD) = -235.852288652 A.U. after 8 cycles Convg = 0.3673D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 **** Warning!!: The largest alpha MO coefficient is 0.10620418D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.35D+01 1.26D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 1.75D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.20D-02 2.38D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.27D-05 2.07D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.41D-07 1.37D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.63D-09 6.45D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.19D-12 4.55D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.84D-14 3.57D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.09 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200752 0.000165777 0.001081363 2 6 0.000113702 -0.000026992 -0.000491075 3 6 -0.000105493 -0.000065560 -0.000179739 4 6 0.000105504 -0.000065502 0.000179688 5 6 -0.000113699 -0.000027009 0.000491188 6 6 0.000200742 0.000165880 -0.001081421 7 1 -0.000117359 0.000123217 0.000280918 8 1 -0.000028355 -0.000033206 -0.000125540 9 1 -0.000036145 -0.000005335 -0.000012049 10 1 0.000006459 -0.000003639 0.000029910 11 1 -0.000107454 0.000034095 0.000060335 12 1 -0.000093478 -0.000188474 -0.000189027 13 1 0.000028370 -0.000033207 0.000125569 14 1 0.000117344 0.000123256 -0.000280937 15 1 0.000093497 -0.000188453 0.000189012 16 1 0.000107426 0.000034113 -0.000060320 17 1 -0.000006458 -0.000003642 -0.000029920 18 1 0.000036148 -0.000005318 0.000012045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081421 RMS 0.000255612 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 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12473 NET REACTION COORDINATE UP TO THIS POINT = 0.37420 # 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 -0.772928 1.298003 -0.098148 2 6 0 -1.512282 -0.063799 -0.098691 3 6 0 -0.665056 -1.243355 0.373127 4 6 0 0.665225 -1.243278 -0.373103 5 6 0 1.512298 -0.063587 0.098657 6 6 0 0.772743 1.298108 0.098158 7 1 0 -0.999581 1.803594 -1.040116 8 1 0 -2.421693 0.012728 0.503951 9 1 0 -0.472156 -1.175412 1.451703 10 1 0 1.212927 -2.175627 -0.206974 11 1 0 1.842799 -0.289940 1.118557 12 1 0 1.207834 1.931357 -0.679189 13 1 0 2.421660 0.013071 -0.504042 14 1 0 0.999318 1.803696 1.040147 15 1 0 -1.208107 1.931157 0.679227 16 1 0 -1.842684 -0.290209 -1.118611 17 1 0 -1.212628 -2.175786 0.207032 18 1 0 0.472309 -1.175408 -1.451681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549564 0.000000 3 C 2.586935 1.527009 0.000000 4 C 2.932915 2.491588 1.525289 0.000000 5 C 2.667380 3.031012 2.491597 1.527011 0.000000 6 C 1.558087 2.667373 2.932901 2.586946 1.549566 7 H 1.092840 2.153207 3.375361 3.535522 3.330571 8 H 2.175518 1.093646 2.163477 3.446134 3.955550 9 H 2.934328 2.172849 1.097795 2.151316 2.646686 10 H 4.002695 3.449392 2.175423 1.094006 2.154935 11 H 3.293017 3.576227 2.784600 2.126166 1.095748 12 H 2.159205 3.422960 3.833260 3.235185 2.162763 13 H 3.467159 3.955518 3.446135 2.163474 1.093646 14 H 2.166171 3.330559 3.535474 3.375344 2.153206 15 H 1.092967 2.162760 3.235140 3.833251 3.422963 16 H 2.169825 1.095748 2.126165 2.784552 3.576172 17 H 3.514780 2.154936 1.094006 2.175422 3.449399 18 H 3.082277 2.646670 2.151311 1.097795 2.172849 6 7 8 9 10 6 C 0.000000 7 H 2.166175 0.000000 8 H 3.467173 2.759302 0.000000 9 H 3.082233 3.919416 2.471965 0.000000 10 H 3.514783 4.628554 4.301717 2.567322 0.000000 11 H 2.169823 4.137859 4.319171 2.500812 2.389474 12 H 1.092967 2.240373 4.272520 4.124934 4.134045 13 H 2.175521 3.898492 4.947132 3.689390 2.517873 14 H 1.092839 2.884976 3.898511 3.348089 4.175638 15 H 2.159204 1.736633 2.276814 3.284680 4.848962 16 H 3.292983 2.258539 1.749208 3.044413 3.704408 17 H 4.002685 4.175672 2.517855 1.760185 2.460633 18 H 2.934373 3.348179 3.689365 3.053139 1.760184 11 12 13 14 15 11 H 0.000000 12 H 2.927325 0.000000 13 H 1.749207 2.276811 0.000000 14 H 2.258522 1.736632 2.759332 0.000000 15 H 3.799252 2.771654 4.272516 2.240365 0.000000 16 H 4.311346 3.799225 4.319063 4.137832 2.927350 17 H 3.704446 4.848984 4.301717 4.628505 4.134002 18 H 3.044408 3.284773 2.471937 3.919440 4.124963 16 17 18 16 H 0.000000 17 H 2.389498 0.000000 18 H 2.500741 2.567313 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2651168 4.1711705 2.3942121 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.7641567615 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.7532096765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.772928 1.298003 -0.098148 2 C 2 1.925 1.100 -1.512282 -0.063799 -0.098691 3 C 3 1.925 1.100 -0.665056 -1.243355 0.373127 4 C 4 1.925 1.100 0.665225 -1.243278 -0.373103 5 C 5 1.925 1.100 1.512298 -0.063587 0.098657 6 C 6 1.925 1.100 0.772743 1.298108 0.098158 7 H 7 1.443 1.100 -0.999581 1.803594 -1.040116 8 H 8 1.443 1.100 -2.421693 0.012728 0.503951 9 H 9 1.443 1.100 -0.472156 -1.175412 1.451703 10 H 10 1.443 1.100 1.212927 -2.175627 -0.206974 11 H 11 1.443 1.100 1.842799 -0.289940 1.118557 12 H 12 1.443 1.100 1.207834 1.931357 -0.679189 13 H 13 1.443 1.100 2.421660 0.013071 -0.504042 14 H 14 1.443 1.100 0.999318 1.803696 1.040147 15 H 15 1.443 1.100 -1.208107 1.931157 0.679227 16 H 16 1.443 1.100 -1.842684 -0.290209 -1.118611 17 H 17 1.443 1.100 -1.212628 -2.175786 0.207032 18 H 18 1.443 1.100 0.472309 -1.175408 -1.451681 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00556 SCF Done: E(RwB97XD) = -235.852407593 A.U. after 8 cycles Convg = 0.3882D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 **** Warning!!: The largest alpha MO coefficient is 0.10540075D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.35D+01 1.26D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 1.76D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.20D-02 2.39D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.31D-05 2.03D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.42D-07 1.37D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.63D-09 6.32D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.26D-12 4.46D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.87D-14 3.49D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.11 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242830 0.000182627 0.001455629 2 6 0.000161050 -0.000027639 -0.000651529 3 6 -0.000144928 -0.000084089 -0.000246538 4 6 0.000144937 -0.000084016 0.000246471 5 6 -0.000161050 -0.000027671 0.000651675 6 6 0.000242825 0.000182751 -0.001455705 7 1 -0.000160283 0.000174377 0.000351340 8 1 -0.000041463 -0.000042661 -0.000163414 9 1 -0.000049068 -0.000007395 -0.000015946 10 1 0.000009025 -0.000004583 0.000041234 11 1 -0.000141020 0.000045622 0.000085872 12 1 -0.000115811 -0.000236398 -0.000270797 13 1 0.000041485 -0.000042663 0.000163450 14 1 0.000160264 0.000174427 -0.000351361 15 1 0.000115836 -0.000236374 0.000270775 16 1 0.000140985 0.000045647 -0.000085851 17 1 -0.000009024 -0.000004588 -0.000041247 18 1 0.000049072 -0.000007373 0.000015941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455705 RMS 0.000340898 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 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12475 NET REACTION COORDINATE UP TO THIS POINT = 0.49895 # 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 -0.773965 1.298500 -0.090737 2 6 0 -1.511381 -0.063953 -0.101931 3 6 0 -0.665806 -1.243763 0.371863 4 6 0 0.665976 -1.243686 -0.371839 5 6 0 1.511397 -0.063741 0.101897 6 6 0 0.773780 1.298606 0.090747 7 1 0 -1.010380 1.816365 -1.023603 8 1 0 -2.424958 0.010206 0.494716 9 1 0 -0.475097 -1.175871 1.450841 10 1 0 1.213505 -2.175912 -0.204446 11 1 0 1.834651 -0.287501 1.124738 12 1 0 1.203026 1.920184 -0.699198 13 1 0 2.424927 0.010548 -0.494806 14 1 0 1.010116 1.816470 1.023634 15 1 0 -1.203298 1.919985 0.699234 16 1 0 -1.834539 -0.287768 -1.124790 17 1 0 -1.213206 -2.176071 0.204503 18 1 0 0.475251 -1.175865 -1.450819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549253 0.000000 3 C 2.586271 1.526902 0.000000 4 C 2.935159 2.491085 1.525364 0.000000 5 C 2.667525 3.029642 2.491093 1.526903 0.000000 6 C 1.558349 2.667518 2.935145 2.586282 1.549256 7 H 1.092848 2.153155 3.380893 3.549490 3.340795 8 H 2.174450 1.093668 2.163826 3.446307 3.956597 9 H 2.930579 2.172866 1.097804 2.151467 2.646250 10 H 4.004311 3.449041 2.175510 1.094008 2.154959 11 H 3.285979 3.570801 2.780925 2.125991 1.095794 12 H 2.159910 3.414898 3.827566 3.225780 2.161667 13 H 3.472031 3.956566 3.446308 2.163824 1.093668 14 H 2.166347 3.340783 3.549443 3.380878 2.153155 15 H 1.092989 2.161664 3.225736 3.827557 3.414901 16 H 2.170329 1.095795 2.125990 2.780879 3.570747 17 H 3.514647 2.154960 1.094008 2.175508 3.449047 18 H 3.087531 2.646234 2.151462 1.097804 2.172866 6 7 8 9 10 6 C 0.000000 7 H 2.166351 0.000000 8 H 3.472044 2.751097 0.000000 9 H 3.087488 3.919550 2.474451 0.000000 10 H 3.514651 4.642732 4.301900 2.567378 0.000000 11 H 2.170327 4.139544 4.316228 2.496093 2.391370 12 H 1.092988 2.239461 4.270330 4.126054 4.125880 13 H 2.174454 3.916878 4.949801 3.688261 2.516438 14 H 1.092848 2.876384 3.916896 3.367858 4.181944 15 H 2.159908 1.736699 2.276299 3.267952 4.840862 16 H 3.285945 2.262046 1.749338 3.044780 3.701715 17 H 4.004302 4.181977 2.516421 1.760274 2.460927 18 H 2.930624 3.367945 3.688236 3.053325 1.760273 11 12 13 14 15 11 H 0.000000 12 H 2.932501 0.000000 13 H 1.749337 2.276296 0.000000 14 H 2.262028 1.736698 2.751127 0.000000 15 H 3.779309 2.783165 4.270327 2.239453 0.000000 16 H 4.303874 3.779283 4.316123 4.139517 2.932525 17 H 3.701751 4.840884 4.301900 4.642685 4.125837 18 H 3.044775 3.268044 2.474424 3.919575 4.126081 16 17 18 16 H 0.000000 17 H 2.391394 0.000000 18 H 2.496025 2.567370 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2646695 4.1730341 2.3935148 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.7699731812 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.7590249891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.773965 1.298500 -0.090737 2 C 2 1.925 1.100 -1.511381 -0.063953 -0.101931 3 C 3 1.925 1.100 -0.665806 -1.243763 0.371863 4 C 4 1.925 1.100 0.665976 -1.243686 -0.371839 5 C 5 1.925 1.100 1.511397 -0.063741 0.101897 6 C 6 1.925 1.100 0.773780 1.298606 0.090747 7 H 7 1.443 1.100 -1.010380 1.816365 -1.023603 8 H 8 1.443 1.100 -2.424958 0.010206 0.494716 9 H 9 1.443 1.100 -0.475097 -1.175871 1.450841 10 H 10 1.443 1.100 1.213505 -2.175912 -0.204446 11 H 11 1.443 1.100 1.834651 -0.287501 1.124738 12 H 12 1.443 1.100 1.203026 1.920184 -0.699198 13 H 13 1.443 1.100 2.424927 0.010548 -0.494806 14 H 14 1.443 1.100 1.010116 1.816470 1.023634 15 H 15 1.443 1.100 -1.203298 1.919985 0.699234 16 H 16 1.443 1.100 -1.834539 -0.287768 -1.124790 17 H 17 1.443 1.100 -1.213206 -2.176071 0.204503 18 H 18 1.443 1.100 0.475251 -1.175865 -1.450819 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00556 SCF Done: E(RwB97XD) = -235.852560780 A.U. after 8 cycles Convg = 0.5143D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 **** Warning!!: The largest alpha MO coefficient is 0.10427493D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.35D+01 1.26D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 1.76D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.21D-02 2.39D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.36D-05 1.99D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.44D-07 1.38D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.64D-09 6.16D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.36D-12 4.34D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.91D-14 3.41D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.12 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273720 0.000190735 0.001829849 2 6 0.000210367 -0.000020795 -0.000810504 3 6 -0.000185942 -0.000100955 -0.000316410 4 6 0.000185948 -0.000100867 0.000316327 5 6 -0.000210372 -0.000020844 0.000810683 6 6 0.000273722 0.000190875 -0.001829942 7 1 -0.000201058 0.000224085 0.000423492 8 1 -0.000053550 -0.000050748 -0.000200744 9 1 -0.000062448 -0.000009569 -0.000020067 10 1 0.000011705 -0.000005308 0.000053152 11 1 -0.000174044 0.000058480 0.000110671 12 1 -0.000140414 -0.000286084 -0.000351128 13 1 0.000053578 -0.000050751 0.000200787 14 1 0.000201033 0.000224145 -0.000423516 15 1 0.000140446 -0.000286056 0.000351101 16 1 0.000174002 0.000058512 -0.000110643 17 1 -0.000011705 -0.000005313 -0.000053168 18 1 0.000062453 -0.000009542 0.000020060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001829942 RMS 0.000426023 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 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12476 NET REACTION COORDINATE UP TO THIS POINT = 0.62371 # 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 -0.774902 1.298922 -0.083310 2 6 0 -1.510461 -0.064038 -0.105162 3 6 0 -0.666572 -1.244156 0.370567 4 6 0 0.666742 -1.244079 -0.370544 5 6 0 1.510477 -0.063826 0.105129 6 6 0 0.774717 1.299028 0.083319 7 1 0 -1.020956 1.828964 -1.006816 8 1 0 -2.428113 0.007826 0.485527 9 1 0 -0.478096 -1.176344 1.449952 10 1 0 1.214096 -2.176174 -0.201846 11 1 0 1.826550 -0.284906 1.130843 12 1 0 1.197934 1.908764 -0.719052 13 1 0 2.428083 0.008169 -0.485614 14 1 0 1.020691 1.829073 1.006846 15 1 0 -1.198204 1.908566 0.719087 16 1 0 -1.826440 -0.285172 -1.130894 17 1 0 -1.213797 -2.176333 0.201903 18 1 0 0.478250 -1.176338 -1.449930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548929 0.000000 3 C 2.585534 1.526809 0.000000 4 C 2.937293 2.490610 1.525442 0.000000 5 C 2.667498 3.028248 2.490618 1.526810 0.000000 6 C 1.558553 2.667492 2.937280 2.585545 1.548932 7 H 1.092864 2.153149 3.386272 3.563251 3.350706 8 H 2.173386 1.093692 2.164186 3.446484 3.957566 9 H 2.926760 2.172874 1.097813 2.151615 2.645878 10 H 4.005802 3.448721 2.175598 1.094009 2.155014 11 H 3.278755 3.565408 2.777380 2.125872 1.095842 12 H 2.160592 3.406495 3.821591 3.216215 2.160572 13 H 3.476637 3.957536 3.446485 2.164183 1.093692 14 H 2.166484 3.350694 3.563207 3.386258 2.153149 15 H 1.093019 2.160568 3.216171 3.821582 3.406497 16 H 2.170833 1.095842 2.125871 2.777335 3.565355 17 H 3.514452 2.155015 1.094009 2.175597 3.448727 18 H 3.092726 2.645862 2.151611 1.097812 2.172874 6 7 8 9 10 6 C 0.000000 7 H 2.166488 0.000000 8 H 3.476650 2.742940 0.000000 9 H 3.092684 3.919475 2.476881 0.000000 10 H 3.514456 4.656669 4.302095 2.567413 0.000000 11 H 2.170831 4.140813 4.313269 2.491563 2.393335 12 H 1.093019 2.238894 4.267644 4.126930 4.117582 13 H 2.173389 3.934821 4.952349 3.687190 2.515083 14 H 1.092864 2.867604 3.934839 3.387512 4.188119 15 H 2.160591 1.736806 2.275970 3.251059 4.832432 16 H 3.278723 2.265783 1.749478 3.045157 3.699172 17 H 4.005794 4.188150 2.515067 1.760358 2.461235 18 H 2.926804 3.387596 3.687165 3.053509 1.760357 11 12 13 14 15 11 H 0.000000 12 H 2.937595 0.000000 13 H 1.749477 2.275966 0.000000 14 H 2.265765 1.736805 2.742969 0.000000 15 H 3.758989 2.794587 4.267642 2.238887 0.000000 16 H 4.296486 3.758963 4.313166 4.140787 2.937618 17 H 3.699208 4.832455 4.302095 4.656624 4.117539 18 H 3.045153 3.251150 2.476855 3.919500 4.126956 16 17 18 16 H 0.000000 17 H 2.393359 0.000000 18 H 2.491497 2.567405 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2643783 4.1749894 2.3929812 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.7790400098 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.7680896361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.774902 1.298922 -0.083310 2 C 2 1.925 1.100 -1.510461 -0.064038 -0.105162 3 C 3 1.925 1.100 -0.666572 -1.244156 0.370567 4 C 4 1.925 1.100 0.666742 -1.244079 -0.370544 5 C 5 1.925 1.100 1.510477 -0.063826 0.105129 6 C 6 1.925 1.100 0.774717 1.299028 0.083319 7 H 7 1.443 1.100 -1.020956 1.828964 -1.006816 8 H 8 1.443 1.100 -2.428113 0.007826 0.485527 9 H 9 1.443 1.100 -0.478096 -1.176344 1.449952 10 H 10 1.443 1.100 1.214096 -2.176174 -0.201846 11 H 11 1.443 1.100 1.826550 -0.284906 1.130843 12 H 12 1.443 1.100 1.197934 1.908764 -0.719052 13 H 13 1.443 1.100 2.428083 0.008169 -0.485614 14 H 14 1.443 1.100 1.020691 1.829073 1.006846 15 H 15 1.443 1.100 -1.198204 1.908566 0.719087 16 H 16 1.443 1.100 -1.826440 -0.285172 -1.130894 17 H 17 1.443 1.100 -1.213797 -2.176333 0.201903 18 H 18 1.443 1.100 0.478250 -1.176338 -1.449930 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00556 SCF Done: E(RwB97XD) = -235.852747997 A.U. after 8 cycles Convg = 0.6407D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 **** Warning!!: The largest alpha MO coefficient is 0.10289020D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.35D+01 1.25D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 1.76D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.21D-02 2.40D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.41D-05 2.01D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.46D-07 1.39D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.65D-09 6.00D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.48D-12 4.22D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.99D-14 3.27D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 358 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.14 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293386 0.000190489 0.002201979 2 6 0.000261081 -0.000006662 -0.000966961 3 6 -0.000228295 -0.000116159 -0.000389147 4 6 0.000228300 -0.000116056 0.000389048 5 6 -0.000261093 -0.000006726 0.000967171 6 6 0.000293395 0.000190641 -0.002202088 7 1 -0.000239471 0.000272001 0.000497182 8 1 -0.000064610 -0.000057515 -0.000237310 9 1 -0.000076243 -0.000011877 -0.000024417 10 1 0.000014473 -0.000005817 0.000065627 11 1 -0.000206342 0.000072594 0.000134592 12 1 -0.000167218 -0.000337232 -0.000429321 13 1 0.000064643 -0.000057518 0.000237360 14 1 0.000239442 0.000272073 -0.000497207 15 1 0.000167259 -0.000337200 0.000429288 16 1 0.000206291 0.000072632 -0.000134559 17 1 -0.000014473 -0.000005823 -0.000065646 18 1 0.000076248 -0.000011845 0.000024409 ------------------------------------------------------------------- Cartesian Forces: Max 0.002202088 RMS 0.000510525 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 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12476 NET REACTION COORDINATE UP TO THIS POINT = 0.74847 # 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 -0.775739 1.299268 -0.075868 2 6 0 -1.509523 -0.064052 -0.108382 3 6 0 -0.667355 -1.244534 0.369239 4 6 0 0.667524 -1.244456 -0.369217 5 6 0 1.509539 -0.063841 0.108350 6 6 0 0.775554 1.299375 0.075878 7 1 0 -1.031302 1.841390 -0.989760 8 1 0 -2.431161 0.005588 0.476385 9 1 0 -0.481155 -1.176834 1.449034 10 1 0 1.214700 -2.176412 -0.199172 11 1 0 1.818498 -0.282157 1.136873 12 1 0 1.192555 1.897106 -0.738743 13 1 0 2.431132 0.005931 -0.476471 14 1 0 1.031036 1.841501 0.989789 15 1 0 -1.192823 1.896908 0.738777 16 1 0 -1.818390 -0.282421 -1.136922 17 1 0 -1.214401 -2.176572 0.199228 18 1 0 0.481309 -1.176827 -1.449013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548592 0.000000 3 C 2.584723 1.526731 0.000000 4 C 2.939319 2.490165 1.525523 0.000000 5 C 2.667301 3.026831 2.490174 1.526732 0.000000 6 C 1.558697 2.667295 2.939306 2.584735 1.548595 7 H 1.092889 2.153191 3.391498 3.576805 3.360301 8 H 2.172328 1.093718 2.164555 3.446666 3.958457 9 H 2.922873 2.172871 1.097821 2.151761 2.645572 10 H 4.007169 3.448434 2.175688 1.094010 2.155099 11 H 3.271347 3.560050 2.773968 2.125810 1.095891 12 H 2.161248 3.397752 3.815336 3.206496 2.159481 13 H 3.480981 3.958428 3.446667 2.164552 1.093718 14 H 2.166582 3.360290 3.576762 3.391485 2.153190 15 H 1.093060 2.159478 3.206452 3.815326 3.397755 16 H 2.171334 1.095891 2.125809 2.773924 3.559998 17 H 3.514194 2.155101 1.094010 2.175687 3.448440 18 H 3.097861 2.645557 2.151756 1.097821 2.172872 6 7 8 9 10 6 C 0.000000 7 H 2.166585 0.000000 8 H 3.480993 2.734840 0.000000 9 H 3.097820 3.919190 2.479252 0.000000 10 H 3.514199 4.670362 4.302302 2.567424 0.000000 11 H 2.171333 4.141664 4.310295 2.487227 2.395368 12 H 1.093059 2.238672 4.264468 4.127564 4.109157 13 H 2.172332 3.952319 4.954779 3.686180 2.513806 14 H 1.092889 2.858645 3.952336 3.407048 4.194161 15 H 2.161247 1.736954 2.275834 3.234012 4.823676 16 H 3.271315 2.269743 1.749628 3.045544 3.696784 17 H 4.007161 4.194190 2.513791 1.760438 2.461556 18 H 2.922917 3.407130 3.686156 3.053689 1.760437 11 12 13 14 15 11 H 0.000000 12 H 2.942605 0.000000 13 H 1.749627 2.275830 0.000000 14 H 2.269725 1.736953 2.734869 0.000000 15 H 3.738297 2.805903 4.264467 2.238666 0.000000 16 H 4.289184 3.738271 4.310195 4.141638 2.942627 17 H 3.696819 4.823699 4.302302 4.670319 4.109114 18 H 3.045540 3.234102 2.479227 3.919216 4.127589 16 17 18 16 H 0.000000 17 H 2.395393 0.000000 18 H 2.487163 2.567416 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2642413 4.1770365 2.3926107 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.7913308091 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.7803771889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.775739 1.299268 -0.075868 2 C 2 1.925 1.100 -1.509523 -0.064052 -0.108382 3 C 3 1.925 1.100 -0.667355 -1.244534 0.369239 4 C 4 1.925 1.100 0.667524 -1.244456 -0.369217 5 C 5 1.925 1.100 1.509539 -0.063841 0.108350 6 C 6 1.925 1.100 0.775554 1.299375 0.075878 7 H 7 1.443 1.100 -1.031302 1.841390 -0.989760 8 H 8 1.443 1.100 -2.431161 0.005588 0.476385 9 H 9 1.443 1.100 -0.481155 -1.176834 1.449034 10 H 10 1.443 1.100 1.214700 -2.176412 -0.199172 11 H 11 1.443 1.100 1.818498 -0.282157 1.136873 12 H 12 1.443 1.100 1.192555 1.897106 -0.738743 13 H 13 1.443 1.100 2.431132 0.005931 -0.476471 14 H 14 1.443 1.100 1.031036 1.841501 0.989789 15 H 15 1.443 1.100 -1.192823 1.896908 0.738777 16 H 16 1.443 1.100 -1.818390 -0.282421 -1.136922 17 H 17 1.443 1.100 -1.214401 -2.176572 0.199228 18 H 18 1.443 1.100 0.481309 -1.176827 -1.449013 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00556 SCF Done: E(RwB97XD) = -235.852968848 A.U. after 8 cycles Convg = 0.7299D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 **** Warning!!: The largest alpha MO coefficient is 0.10132033D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.35D+01 1.25D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 1.73D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.21D-02 2.39D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.46D-05 2.06D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.48D-07 1.40D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.66D-09 5.83D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.62D-12 4.07D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.05D-14 3.20D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 358 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.15 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000301989 0.000182335 0.002569794 2 6 0.000312720 0.000014573 -0.001119823 3 6 -0.000271772 -0.000129709 -0.000464526 4 6 0.000271776 -0.000129591 0.000464411 5 6 -0.000312740 0.000014493 0.001120066 6 6 0.000302006 0.000182495 -0.002569920 7 1 -0.000275146 0.000317580 0.000572208 8 1 -0.000074633 -0.000063010 -0.000272884 9 1 -0.000090402 -0.000014336 -0.000028979 10 1 0.000017312 -0.000006120 0.000078636 11 1 -0.000237737 0.000087881 0.000157520 12 1 -0.000196081 -0.000389388 -0.000504635 13 1 0.000074670 -0.000063013 0.000272941 14 1 0.000275112 0.000317661 -0.000572235 15 1 0.000196130 -0.000389350 0.000504595 16 1 0.000237678 0.000087925 -0.000157481 17 1 -0.000017313 -0.000006127 -0.000078658 18 1 0.000090408 -0.000014299 0.000028970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002569920 RMS 0.000593946 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 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12477 NET REACTION COORDINATE UP TO THIS POINT = 0.87324 # 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 -0.776474 1.299538 -0.068414 2 6 0 -1.508568 -0.063997 -0.111592 3 6 0 -0.668154 -1.244897 0.367877 4 6 0 0.668323 -1.244819 -0.367855 5 6 0 1.508584 -0.063786 0.111561 6 6 0 0.776289 1.299645 0.068423 7 1 0 -1.041413 1.853636 -0.972440 8 1 0 -2.434104 0.003488 0.467294 9 1 0 -0.484276 -1.177343 1.448087 10 1 0 1.215318 -2.176626 -0.196419 11 1 0 1.810495 -0.279250 1.142827 12 1 0 1.186888 1.885220 -0.758260 13 1 0 2.434077 0.003830 -0.467378 14 1 0 1.041145 1.853750 0.972469 15 1 0 -1.187155 1.885023 0.758291 16 1 0 -1.810389 -0.279513 -1.142874 17 1 0 -1.215019 -2.176787 0.196474 18 1 0 0.484431 -1.177334 -1.448067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548242 0.000000 3 C 2.583841 1.526667 0.000000 4 C 2.941234 2.489752 1.525606 0.000000 5 C 2.666933 3.025393 2.489761 1.526668 0.000000 6 C 1.558781 2.666927 2.941222 2.583853 1.548245 7 H 1.092923 2.153279 3.396569 3.590146 3.369577 8 H 2.171282 1.093746 2.164931 3.446853 3.959275 9 H 2.918920 2.172858 1.097829 2.151903 2.645336 10 H 4.008409 3.448181 2.175779 1.094010 2.155214 11 H 3.263753 3.554727 2.770690 2.125803 1.095940 12 H 2.161874 3.388674 3.808805 3.196634 2.158402 13 H 3.485063 3.959246 3.446855 2.164929 1.093746 14 H 2.166639 3.369567 3.590105 3.396557 2.153279 15 H 1.093112 2.158398 3.196590 3.808795 3.388676 16 H 2.171830 1.095941 2.125803 2.770647 3.554676 17 H 3.513875 2.155216 1.094010 2.175778 3.448187 18 H 3.102937 2.645322 2.151899 1.097829 2.172859 6 7 8 9 10 6 C 0.000000 7 H 2.166643 0.000000 8 H 3.485075 2.726806 0.000000 9 H 3.102897 3.918697 2.481561 0.000000 10 H 3.513880 4.683808 4.302522 2.567409 0.000000 11 H 2.171828 4.142094 4.307308 2.483089 2.397468 12 H 1.093111 2.238794 4.260807 4.127959 4.100618 13 H 2.171285 3.969370 4.957095 3.685236 2.512605 14 H 1.092923 2.849512 3.969386 3.426463 4.200068 15 H 2.161874 1.737141 2.275903 3.216822 4.814597 16 H 3.263722 2.273916 1.749787 3.045941 3.694553 17 H 4.008402 4.200096 2.512589 1.760514 2.461891 18 H 2.918964 3.426543 3.685212 3.053867 1.760513 11 12 13 14 15 11 H 0.000000 12 H 2.947532 0.000000 13 H 1.749785 2.275899 0.000000 14 H 2.273898 1.737140 2.726834 0.000000 15 H 3.717237 2.817092 4.260807 2.238788 0.000000 16 H 4.281966 3.717212 4.307211 4.142069 2.947552 17 H 3.694586 4.814620 4.302522 4.683767 4.100575 18 H 3.045937 3.216911 2.481536 3.918724 4.127983 16 17 18 16 H 0.000000 17 H 2.397492 0.000000 18 H 2.483026 2.567402 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2642564 4.1791760 2.3924020 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.8068233667 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.7958654476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.776474 1.299538 -0.068414 2 C 2 1.925 1.100 -1.508568 -0.063997 -0.111592 3 C 3 1.925 1.100 -0.668154 -1.244897 0.367877 4 C 4 1.925 1.100 0.668323 -1.244819 -0.367855 5 C 5 1.925 1.100 1.508584 -0.063786 0.111561 6 C 6 1.925 1.100 0.776289 1.299645 0.068423 7 H 7 1.443 1.100 -1.041413 1.853636 -0.972440 8 H 8 1.443 1.100 -2.434104 0.003488 0.467294 9 H 9 1.443 1.100 -0.484276 -1.177343 1.448087 10 H 10 1.443 1.100 1.215318 -2.176626 -0.196419 11 H 11 1.443 1.100 1.810495 -0.279250 1.142827 12 H 12 1.443 1.100 1.186888 1.885220 -0.758260 13 H 13 1.443 1.100 2.434077 0.003830 -0.467378 14 H 14 1.443 1.100 1.041145 1.853750 0.972469 15 H 15 1.443 1.100 -1.187155 1.885023 0.758291 16 H 16 1.443 1.100 -1.810389 -0.279513 -1.142874 17 H 17 1.443 1.100 -1.215019 -2.176787 0.196474 18 H 18 1.443 1.100 0.484431 -1.177334 -1.448067 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00557 SCF Done: E(RwB97XD) = -235.853222747 A.U. after 8 cycles Convg = 0.7906D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.35D+01 1.24D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 1.72D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.22D-02 2.29D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.52D-05 2.12D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.50D-07 1.41D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.67D-09 5.66D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.77D-12 4.00D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.09D-14 3.18D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.17 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299769 0.000166855 0.002930642 2 6 0.000364797 0.000042675 -0.001267918 3 6 -0.000316160 -0.000141635 -0.000542309 4 6 0.000316164 -0.000141502 0.000542179 5 6 -0.000364826 0.000042580 0.001268193 6 6 0.000299794 0.000167018 -0.002930784 7 1 -0.000307813 0.000360408 0.000648102 8 1 -0.000083597 -0.000067276 -0.000307242 9 1 -0.000104873 -0.000016973 -0.000033737 10 1 0.000020208 -0.000006215 0.000092157 11 1 -0.000268085 0.000104275 0.000179333 12 1 -0.000226972 -0.000442322 -0.000576515 13 1 0.000083639 -0.000067280 0.000307306 14 1 0.000307775 0.000360499 -0.000648131 15 1 0.000227029 -0.000442278 0.000576470 16 1 0.000268018 0.000104325 -0.000179289 17 1 -0.000020210 -0.000006223 -0.000092182 18 1 0.000104880 -0.000016931 0.000033726 ------------------------------------------------------------------- Cartesian Forces: Max 0.002930784 RMS 0.000675774 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 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12477 NET REACTION COORDINATE UP TO THIS POINT = 0.99801 # 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 -0.777107 1.299733 -0.060948 2 6 0 -1.507597 -0.063872 -0.114789 3 6 0 -0.668970 -1.245246 0.366480 4 6 0 0.669139 -1.245168 -0.366458 5 6 0 1.507612 -0.063661 0.114758 6 6 0 0.776922 1.299841 0.060957 7 1 0 -1.051281 1.865698 -0.954864 8 1 0 -2.436944 0.001521 0.458257 9 1 0 -0.487462 -1.177872 1.447110 10 1 0 1.215950 -2.176817 -0.193584 11 1 0 1.802541 -0.276185 1.148705 12 1 0 1.180932 1.873115 -0.777591 13 1 0 2.436919 0.001863 -0.458339 14 1 0 1.051012 1.865816 0.954892 15 1 0 -1.181197 1.872919 0.777621 16 1 0 -1.802436 -0.276446 -1.148751 17 1 0 -1.215651 -2.176978 0.193639 18 1 0 0.487616 -1.177862 -1.447090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547880 0.000000 3 C 2.582888 1.526618 0.000000 4 C 2.943040 2.489373 1.525691 0.000000 5 C 2.666394 3.023934 2.489381 1.526619 0.000000 6 C 1.558802 2.666388 2.943028 2.582900 1.547883 7 H 1.092966 2.153414 3.401483 3.603270 3.378529 8 H 2.170251 1.093775 2.165314 3.447048 3.960021 9 H 2.914903 2.172833 1.097837 2.152042 2.645175 10 H 4.009522 3.447964 2.175872 1.094010 2.155358 11 H 3.255973 3.549438 2.767548 2.125852 1.095991 12 H 2.162466 3.379262 3.802001 3.186636 2.157338 13 H 3.488889 3.959994 3.447050 2.165312 1.093775 14 H 2.166656 3.378519 3.603231 3.401472 2.153414 15 H 1.093174 2.157334 3.186592 3.801990 3.379264 16 H 2.172316 1.095991 2.125852 2.767506 3.549388 17 H 3.513496 2.155360 1.094010 2.175870 3.447969 18 H 3.107956 2.645161 2.152038 1.097837 2.172833 6 7 8 9 10 6 C 0.000000 7 H 2.166659 0.000000 8 H 3.488899 2.718847 0.000000 9 H 3.107917 3.917996 2.483804 0.000000 10 H 3.513501 4.697001 4.302754 2.567368 0.000000 11 H 2.172315 4.142098 4.304309 2.479153 2.399631 12 H 1.093174 2.239254 4.256667 4.128118 4.091972 13 H 2.170254 3.985970 4.959303 3.684361 2.511475 14 H 1.092965 2.840212 3.985986 3.445754 4.205839 15 H 2.162465 1.737364 2.276187 3.199502 4.805197 16 H 3.255943 2.278291 1.749954 3.046346 3.692480 17 H 4.009516 4.205866 2.511461 1.760586 2.462240 18 H 2.914947 3.445831 3.684338 3.054042 1.760585 11 12 13 14 15 11 H 0.000000 12 H 2.952373 0.000000 13 H 1.749953 2.276182 0.000000 14 H 2.278273 1.737363 2.718874 0.000000 15 H 3.695815 2.828134 4.256667 2.239249 0.000000 16 H 4.274830 3.695789 4.304214 4.142073 2.952392 17 H 3.692512 4.805220 4.302754 4.696961 4.091929 18 H 3.046342 3.199590 2.483780 3.918023 4.128140 16 17 18 16 H 0.000000 17 H 2.399656 0.000000 18 H 2.479092 2.567361 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2644210 4.1814081 2.3923536 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.8255053785 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.8145421213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.777107 1.299733 -0.060948 2 C 2 1.925 1.100 -1.507597 -0.063872 -0.114789 3 C 3 1.925 1.100 -0.668970 -1.245246 0.366480 4 C 4 1.925 1.100 0.669139 -1.245168 -0.366458 5 C 5 1.925 1.100 1.507612 -0.063661 0.114758 6 C 6 1.925 1.100 0.776922 1.299841 0.060957 7 H 7 1.443 1.100 -1.051281 1.865698 -0.954864 8 H 8 1.443 1.100 -2.436944 0.001521 0.458257 9 H 9 1.443 1.100 -0.487462 -1.177872 1.447110 10 H 10 1.443 1.100 1.215950 -2.176817 -0.193584 11 H 11 1.443 1.100 1.802541 -0.276185 1.148705 12 H 12 1.443 1.100 1.180932 1.873115 -0.777591 13 H 13 1.443 1.100 2.436919 0.001863 -0.458339 14 H 14 1.443 1.100 1.051012 1.865816 0.954892 15 H 15 1.443 1.100 -1.181197 1.872919 0.777621 16 H 16 1.443 1.100 -1.802436 -0.276446 -1.148751 17 H 17 1.443 1.100 -1.215651 -2.176978 0.193639 18 H 18 1.443 1.100 0.487616 -1.177862 -1.447090 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00557 SCF Done: E(RwB97XD) = -235.853508930 A.U. after 8 cycles Convg = 0.8342D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.35D+01 1.24D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 1.71D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.22D-02 2.25D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.59D-05 2.18D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.53D-07 1.42D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.69D-09 5.50D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.93D-12 4.03D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.16D-14 3.13D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.19 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000286934 0.000144454 0.003282546 2 6 0.000416919 0.000077369 -0.001410260 3 6 -0.000361246 -0.000151975 -0.000622244 4 6 0.000361250 -0.000151826 0.000622099 5 6 -0.000416958 0.000077261 0.001410566 6 6 0.000286969 0.000144616 -0.003282704 7 1 -0.000337309 0.000400227 0.000724166 8 1 -0.000091511 -0.000070362 -0.000340166 9 1 -0.000119598 -0.000019810 -0.000038678 10 1 0.000023146 -0.000006103 0.000106167 11 1 -0.000297227 0.000121659 0.000199908 12 1 -0.000259675 -0.000495680 -0.000644467 13 1 0.000091556 -0.000070366 0.000340237 14 1 0.000337267 0.000400326 -0.000724197 15 1 0.000259740 -0.000495630 0.000644417 16 1 0.000297153 0.000121714 -0.000199860 17 1 -0.000023149 -0.000006112 -0.000106195 18 1 0.000119605 -0.000019763 0.000038666 ------------------------------------------------------------------- Cartesian Forces: Max 0.003282704 RMS 0.000755612 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 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12477 NET REACTION COORDINATE UP TO THIS POINT = 1.12278 # 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 -0.777637 1.299853 -0.053473 2 6 0 -1.506610 -0.063676 -0.117971 3 6 0 -0.669803 -1.245582 0.365046 4 6 0 0.669972 -1.245503 -0.365025 5 6 0 1.506626 -0.063466 0.117941 6 6 0 0.777452 1.299962 0.053481 7 1 0 -1.060903 1.877571 -0.937036 8 1 0 -2.439685 -0.000316 0.449275 9 1 0 -0.490714 -1.178426 1.446101 10 1 0 1.216595 -2.176984 -0.190663 11 1 0 1.794636 -0.272961 1.154507 12 1 0 1.174685 1.860798 -0.796728 13 1 0 2.439661 0.000027 -0.449355 14 1 0 1.060632 1.877691 0.937064 15 1 0 -1.174949 1.860604 0.796757 16 1 0 -1.794533 -0.273220 -1.154552 17 1 0 -1.216296 -2.177145 0.190717 18 1 0 0.490869 -1.178414 -1.446081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547506 0.000000 3 C 2.581865 1.526582 0.000000 4 C 2.944737 2.489028 1.525778 0.000000 5 C 2.665685 3.022457 2.489036 1.526583 0.000000 6 C 1.558762 2.665679 2.944726 2.581877 1.547509 7 H 1.093014 2.153593 3.406238 3.616174 3.387153 8 H 2.169240 1.093806 2.165702 3.447252 3.960699 9 H 2.910827 2.172794 1.097845 2.152178 2.645092 10 H 4.010509 3.447782 2.175964 1.094009 2.155531 11 H 3.248007 3.544183 2.764543 2.125955 1.096042 12 H 2.163018 3.369519 3.794924 3.176509 2.156292 13 H 3.492460 3.960673 3.447253 2.165700 1.093806 14 H 2.166632 3.387143 3.616136 3.406228 2.153593 15 H 1.093247 2.156288 3.176466 3.794913 3.369521 16 H 2.172790 1.096042 2.125955 2.764503 3.544134 17 H 3.513057 2.155533 1.094009 2.175963 3.447788 18 H 3.112920 2.645078 2.152174 1.097844 2.172795 6 7 8 9 10 6 C 0.000000 7 H 2.166635 0.000000 8 H 3.492470 2.710969 0.000000 9 H 3.112883 3.917087 2.485980 0.000000 10 H 3.513062 4.709935 4.302998 2.567298 0.000000 11 H 2.172788 4.141672 4.301298 2.475423 2.401857 12 H 1.093246 2.240050 4.252051 4.128040 4.083229 13 H 2.169243 4.002119 4.961406 3.683558 2.510416 14 H 1.093014 2.830753 4.002133 3.464916 4.211470 15 H 2.163018 1.737622 2.276691 3.182063 4.795476 16 H 3.247977 2.282856 1.750131 3.046759 3.690568 17 H 4.010503 4.211495 2.510402 1.760653 2.462603 18 H 2.910870 3.464991 3.683536 3.054214 1.760652 11 12 13 14 15 11 H 0.000000 12 H 2.957125 0.000000 13 H 1.750129 2.276687 0.000000 14 H 2.282837 1.737621 2.710996 0.000000 15 H 3.674033 2.839009 4.252052 2.240045 0.000000 16 H 4.267774 3.674007 4.301206 4.141648 2.957143 17 H 3.690600 4.795500 4.302998 4.709897 4.083186 18 H 3.046755 3.182149 2.485956 3.917115 4.128062 16 17 18 16 H 0.000000 17 H 2.401882 0.000000 18 H 2.475364 2.567291 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2647324 4.1837329 2.3924640 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.8473655090 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.8363958884 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.777637 1.299853 -0.053473 2 C 2 1.925 1.100 -1.506610 -0.063676 -0.117971 3 C 3 1.925 1.100 -0.669803 -1.245582 0.365046 4 C 4 1.925 1.100 0.669972 -1.245503 -0.365025 5 C 5 1.925 1.100 1.506626 -0.063466 0.117941 6 C 6 1.925 1.100 0.777452 1.299962 0.053481 7 H 7 1.443 1.100 -1.060903 1.877571 -0.937036 8 H 8 1.443 1.100 -2.439685 -0.000316 0.449275 9 H 9 1.443 1.100 -0.490714 -1.178426 1.446101 10 H 10 1.443 1.100 1.216595 -2.176984 -0.190663 11 H 11 1.443 1.100 1.794636 -0.272961 1.154507 12 H 12 1.443 1.100 1.174685 1.860798 -0.796728 13 H 13 1.443 1.100 2.439661 0.000027 -0.449355 14 H 14 1.443 1.100 1.060632 1.877691 0.937064 15 H 15 1.443 1.100 -1.174949 1.860604 0.796757 16 H 16 1.443 1.100 -1.794533 -0.273220 -1.154552 17 H 17 1.443 1.100 -1.216296 -2.177145 0.190717 18 H 18 1.443 1.100 0.490869 -1.178414 -1.446081 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00557 SCF Done: E(RwB97XD) = -235.853826459 A.U. after 8 cycles Convg = 0.8681D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.36D+01 1.24D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.11D+00 1.74D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.23D-02 2.29D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.66D-05 2.24D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.56D-07 1.44D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.70D-09 5.36D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 9.09D-12 4.20D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.22D-14 3.10D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.22 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263774 0.000115582 0.003623495 2 6 0.000468698 0.000118285 -0.001545873 3 6 -0.000406800 -0.000160797 -0.000704046 4 6 0.000406806 -0.000160632 0.000703886 5 6 -0.000468748 0.000118164 0.001546209 6 6 0.000263819 0.000115741 -0.003623669 7 1 -0.000363463 0.000436739 0.000799624 8 1 -0.000098370 -0.000072322 -0.000371476 9 1 -0.000134508 -0.000022872 -0.000043785 10 1 0.000026111 -0.000005784 0.000120636 11 1 -0.000325025 0.000139918 0.000219146 12 1 -0.000293881 -0.000548982 -0.000708176 13 1 0.000098418 -0.000072326 0.000371553 14 1 0.000363417 0.000436845 -0.000799658 15 1 0.000293955 -0.000548925 0.000708122 16 1 0.000324944 0.000139979 -0.000219093 17 1 -0.000026113 -0.000005794 -0.000120666 18 1 0.000134517 -0.000022820 0.000043772 ------------------------------------------------------------------- Cartesian Forces: Max 0.003623669 RMS 0.000833058 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 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12477 NET REACTION COORDINATE UP TO THIS POINT = 1.24756 # 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 -0.778064 1.299900 -0.045990 2 6 0 -1.505608 -0.063410 -0.121138 3 6 0 -0.670653 -1.245904 0.363574 4 6 0 0.670823 -1.245825 -0.363553 5 6 0 1.505624 -0.063200 0.121108 6 6 0 0.777880 1.300009 0.045998 7 1 0 -1.070272 1.889245 -0.918965 8 1 0 -2.442329 -0.002026 0.440350 9 1 0 -0.494035 -1.179005 1.445059 10 1 0 1.217254 -2.177127 -0.187651 11 1 0 1.786780 -0.269576 1.160234 12 1 0 1.168147 1.848277 -0.815661 13 1 0 2.442306 -0.001683 -0.440429 14 1 0 1.070000 1.889367 0.918992 15 1 0 -1.168409 1.848084 0.815689 16 1 0 -1.786678 -0.269833 -1.160277 17 1 0 -1.216956 -2.177288 0.187704 18 1 0 0.494190 -1.178992 -1.445040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547121 0.000000 3 C 2.580775 1.526560 0.000000 4 C 2.946326 2.488719 1.525867 0.000000 5 C 2.664807 3.020960 2.488726 1.526561 0.000000 6 C 1.558661 2.664801 2.946315 2.580787 1.547124 7 H 1.093068 2.153812 3.410830 3.628850 3.395443 8 H 2.168252 1.093838 2.166094 3.447464 3.961311 9 H 2.906695 2.172741 1.097852 2.152310 2.645090 10 H 4.011370 3.447638 2.176056 1.094008 2.155731 11 H 3.239854 3.538960 2.761677 2.126111 1.096094 12 H 2.163527 3.359446 3.787577 3.166260 2.155267 13 H 3.495781 3.961286 3.447466 2.166091 1.093838 14 H 2.166565 3.395434 3.628814 3.410820 2.153812 15 H 1.093327 2.155263 3.166217 3.787566 3.359449 16 H 2.173247 1.096094 2.126111 2.761637 3.538912 17 H 3.512560 2.155733 1.094008 2.176055 3.447643 18 H 3.117833 2.645077 2.152306 1.097852 2.172742 6 7 8 9 10 6 C 0.000000 7 H 2.166568 0.000000 8 H 3.495790 2.703180 0.000000 9 H 3.117796 3.915970 2.488085 0.000000 10 H 3.512566 4.722603 4.303255 2.567197 0.000000 11 H 2.173246 4.140811 4.298276 2.471903 2.404144 12 H 1.093327 2.241176 4.246966 4.127729 4.074394 13 H 2.168255 4.017812 4.963409 3.682832 2.509423 14 H 1.093068 2.821144 4.017826 3.483944 4.216957 15 H 2.163527 1.737915 2.277423 3.164515 4.785437 16 H 3.239824 2.287594 1.750316 3.047179 3.688819 17 H 4.011364 4.216980 2.509410 1.760717 2.462980 18 H 2.906737 3.484017 3.682810 3.054384 1.760716 11 12 13 14 15 11 H 0.000000 12 H 2.961785 0.000000 13 H 1.750315 2.277418 0.000000 14 H 2.287576 1.737914 2.703206 0.000000 15 H 3.651894 2.849701 4.246967 2.241172 0.000000 16 H 4.260795 3.651869 4.298185 4.140788 2.961802 17 H 3.688849 4.785461 4.303255 4.722567 4.074352 18 H 3.047175 3.164600 2.488062 3.915998 4.127750 16 17 18 16 H 0.000000 17 H 2.404168 0.000000 18 H 2.471846 2.567190 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2651874 4.1861506 2.3927316 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.8723858904 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.8614088958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.778064 1.299900 -0.045990 2 C 2 1.925 1.100 -1.505608 -0.063410 -0.121138 3 C 3 1.925 1.100 -0.670653 -1.245904 0.363574 4 C 4 1.925 1.100 0.670823 -1.245825 -0.363553 5 C 5 1.925 1.100 1.505624 -0.063200 0.121108 6 C 6 1.925 1.100 0.777880 1.300009 0.045998 7 H 7 1.443 1.100 -1.070272 1.889245 -0.918965 8 H 8 1.443 1.100 -2.442329 -0.002026 0.440350 9 H 9 1.443 1.100 -0.494035 -1.179005 1.445059 10 H 10 1.443 1.100 1.217254 -2.177127 -0.187651 11 H 11 1.443 1.100 1.786780 -0.269576 1.160234 12 H 12 1.443 1.100 1.168147 1.848277 -0.815661 13 H 13 1.443 1.100 2.442306 -0.001683 -0.440429 14 H 14 1.443 1.100 1.070000 1.889367 0.918992 15 H 15 1.443 1.100 -1.168409 1.848084 0.815689 16 H 16 1.443 1.100 -1.786678 -0.269833 -1.160277 17 H 17 1.443 1.100 -1.216956 -2.177288 0.187704 18 H 18 1.443 1.100 0.494190 -1.178992 -1.445040 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00557 SCF Done: E(RwB97XD) = -235.854174208 A.U. after 8 cycles Convg = 0.8963D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.36D+01 1.23D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.11D+00 1.80D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.23D-02 2.33D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.73D-05 2.31D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.59D-07 1.45D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.72D-09 5.24D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 9.25D-12 4.36D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.28D-14 3.06D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.24 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230618 0.000080637 0.003951361 2 6 0.000519805 0.000164989 -0.001673799 3 6 -0.000452576 -0.000168206 -0.000787385 4 6 0.000452583 -0.000168025 0.000787211 5 6 -0.000519867 0.000164856 0.001674162 6 6 0.000230672 0.000080790 -0.003951549 7 1 -0.000386194 0.000469645 0.000873718 8 1 -0.000104186 -0.000073224 -0.000400988 9 1 -0.000149525 -0.000026180 -0.000049054 10 1 0.000029082 -0.000005264 0.000135527 11 1 -0.000351368 0.000158926 0.000236949 12 1 -0.000329200 -0.000601566 -0.000767220 13 1 0.000104237 -0.000073228 0.000401071 14 1 0.000386145 0.000469757 -0.000873754 15 1 0.000329281 -0.000601501 0.000767163 16 1 0.000351279 0.000158992 -0.000236893 17 1 -0.000029085 -0.000005275 -0.000135561 18 1 0.000149535 -0.000026122 0.000049040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003951549 RMS 0.000907680 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 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 1.37233 # 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 -0.778389 1.299876 -0.038500 2 6 0 -1.504592 -0.063074 -0.124287 3 6 0 -0.671522 -1.246214 0.362062 4 6 0 0.671691 -1.246134 -0.362041 5 6 0 1.504607 -0.062865 0.124258 6 6 0 0.778205 1.299984 0.038507 7 1 0 -1.079386 1.900710 -0.900662 8 1 0 -2.444878 -0.003613 0.431484 9 1 0 -0.497428 -1.179616 1.443983 10 1 0 1.217928 -2.177247 -0.184543 11 1 0 1.778968 -0.266028 1.165885 12 1 0 1.161320 1.835561 -0.834381 13 1 0 2.444856 -0.003270 -0.431561 14 1 0 1.079113 1.900835 0.900689 15 1 0 -1.161580 1.835369 0.834407 16 1 0 -1.778869 -0.266284 -1.165927 17 1 0 -1.217629 -2.177408 0.184595 18 1 0 0.497583 -1.179601 -1.443963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546726 0.000000 3 C 2.579620 1.526551 0.000000 4 C 2.947809 2.488446 1.525958 0.000000 5 C 2.663761 3.019446 2.488454 1.526553 0.000000 6 C 1.558498 2.663755 2.947799 2.579632 1.546729 7 H 1.093126 2.154068 3.415253 3.641292 3.403396 8 H 2.167291 1.093872 2.166488 3.447687 3.961859 9 H 2.902511 2.172674 1.097860 2.152438 2.645175 10 H 4.012105 3.447531 2.176148 1.094007 2.155958 11 H 3.231513 3.533766 2.758949 2.126318 1.096146 12 H 2.163991 3.349050 3.779963 3.155897 2.154265 13 H 3.498857 3.961835 3.447689 2.166485 1.093872 14 H 2.166458 3.403387 3.641258 3.415245 2.154068 15 H 1.093414 2.154261 3.155855 3.779952 3.349053 16 H 2.173685 1.096146 2.126319 2.758910 3.533720 17 H 3.512008 2.155960 1.094007 2.176146 3.447536 18 H 3.122698 2.645162 2.152434 1.097860 2.172675 6 7 8 9 10 6 C 0.000000 7 H 2.166461 0.000000 8 H 3.498865 2.695483 0.000000 9 H 3.122662 3.914644 2.490120 0.000000 10 H 3.512014 4.734998 4.303524 2.567062 0.000000 11 H 2.173684 4.139512 4.295240 2.468595 2.406487 12 H 1.093414 2.242632 4.241419 4.127188 4.065479 13 H 2.167294 4.033048 4.965314 3.682186 2.508495 14 H 1.093126 2.811401 4.033062 3.502832 4.222292 15 H 2.163991 1.738244 2.278389 3.146874 4.775081 16 H 3.231484 2.292489 1.750510 3.047605 3.687233 17 H 4.012101 4.222315 2.508482 1.760777 2.463371 18 H 2.902553 3.502902 3.682164 3.054551 1.760776 11 12 13 14 15 11 H 0.000000 12 H 2.966350 0.000000 13 H 1.750509 2.278384 0.000000 14 H 2.292471 1.738242 2.695508 0.000000 15 H 3.629404 2.860195 4.241421 2.242628 0.000000 16 H 4.253887 3.629378 4.295152 4.139489 2.966367 17 H 3.687262 4.775105 4.303524 4.734964 4.065437 18 H 3.047601 3.146958 2.490097 3.914672 4.127208 16 17 18 16 H 0.000000 17 H 2.406511 0.000000 18 H 2.468540 2.567055 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2657820 4.1886612 2.3931543 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.9005403940 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.8895550321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.778389 1.299876 -0.038500 2 C 2 1.925 1.100 -1.504592 -0.063074 -0.124287 3 C 3 1.925 1.100 -0.671522 -1.246214 0.362062 4 C 4 1.925 1.100 0.671691 -1.246134 -0.362041 5 C 5 1.925 1.100 1.504607 -0.062865 0.124258 6 C 6 1.925 1.100 0.778205 1.299984 0.038507 7 H 7 1.443 1.100 -1.079386 1.900710 -0.900662 8 H 8 1.443 1.100 -2.444878 -0.003613 0.431484 9 H 9 1.443 1.100 -0.497428 -1.179616 1.443983 10 H 10 1.443 1.100 1.217928 -2.177247 -0.184543 11 H 11 1.443 1.100 1.778968 -0.266028 1.165885 12 H 12 1.443 1.100 1.161320 1.835561 -0.834381 13 H 13 1.443 1.100 2.444856 -0.003270 -0.431561 14 H 14 1.443 1.100 1.079113 1.900835 0.900689 15 H 15 1.443 1.100 -1.161580 1.835369 0.834407 16 H 16 1.443 1.100 -1.778869 -0.266284 -1.165927 17 H 17 1.443 1.100 -1.217629 -2.177408 0.184595 18 H 18 1.443 1.100 0.497583 -1.179601 -1.443963 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00557 SCF Done: E(RwB97XD) = -235.854550864 A.U. after 8 cycles Convg = 0.9210D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.36D+01 1.23D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.11D+00 1.83D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.24D-02 2.37D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.81D-05 2.39D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.63D-07 1.47D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.74D-09 5.13D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 9.40D-12 4.51D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.32D-14 3.03D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.26 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187806 0.000039720 0.004263641 2 6 0.000569935 0.000216941 -0.001793043 3 6 -0.000498299 -0.000174347 -0.000871886 4 6 0.000498308 -0.000174151 0.000871698 5 6 -0.000570009 0.000216798 0.001793431 6 6 0.000187871 0.000039865 -0.004263842 7 1 -0.000405584 0.000499033 0.000945983 8 1 -0.000108976 -0.000073139 -0.000428544 9 1 -0.000164583 -0.000029760 -0.000054452 10 1 0.000032042 -0.000004551 0.000150797 11 1 -0.000376136 0.000178547 0.000253205 12 1 -0.000365169 -0.000652698 -0.000821221 13 1 0.000109029 -0.000073143 0.000428633 14 1 0.000405532 0.000499150 -0.000946021 15 1 0.000365257 -0.000652624 0.000821161 16 1 0.000376040 0.000178617 -0.000253145 17 1 -0.000032045 -0.000004562 -0.000150834 18 1 0.000164594 -0.000029696 0.000054437 ------------------------------------------------------------------- Cartesian Forces: Max 0.004263842 RMS 0.000979000 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 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 1.49711 # 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 -0.778612 1.299779 -0.031004 2 6 0 -1.503561 -0.062669 -0.127417 3 6 0 -0.672409 -1.246512 0.360509 4 6 0 0.672578 -1.246432 -0.360488 5 6 0 1.503576 -0.062459 0.127389 6 6 0 0.778428 1.299888 0.031011 7 1 0 -1.088242 1.911962 -0.882133 8 1 0 -2.447335 -0.005081 0.422679 9 1 0 -0.500895 -1.180260 1.442870 10 1 0 1.218615 -2.177342 -0.181334 11 1 0 1.771202 -0.262316 1.171460 12 1 0 1.154206 1.822662 -0.852878 13 1 0 2.447314 -0.004739 -0.422754 14 1 0 1.087968 1.912090 0.882159 15 1 0 -1.154464 1.822471 0.852902 16 1 0 -1.771104 -0.262571 -1.171501 17 1 0 -1.218316 -2.177504 0.181385 18 1 0 0.501050 -1.180244 -1.442851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546322 0.000000 3 C 2.578403 1.526555 0.000000 4 C 2.949187 2.488212 1.526049 0.000000 5 C 2.662548 3.017913 2.488219 1.526556 0.000000 6 C 1.558274 2.662542 2.949178 2.578415 1.546325 7 H 1.093188 2.154356 3.419508 3.653499 3.411011 8 H 2.166362 1.093906 2.166882 3.447921 3.962346 9 H 2.898280 2.172591 1.097867 2.152561 2.645349 10 H 4.012716 3.447462 2.176237 1.094005 2.156211 11 H 3.222982 3.528599 2.756359 2.126575 1.096199 12 H 2.164409 3.338336 3.772089 3.145433 2.153292 13 H 3.501691 3.962322 3.447923 2.166880 1.093906 14 H 2.166313 3.411002 3.653465 3.419500 2.154356 15 H 1.093509 2.153288 3.145391 3.772077 3.338339 16 H 2.174101 1.096199 2.126576 2.756321 3.528554 17 H 3.511403 2.156212 1.094005 2.176236 3.447467 18 H 3.127518 2.645337 2.152557 1.097867 2.172592 6 7 8 9 10 6 C 0.000000 7 H 2.166316 0.000000 8 H 3.501699 2.687884 0.000000 9 H 3.127483 3.913113 2.492080 0.000000 10 H 3.511408 4.747117 4.303805 2.566890 0.000000 11 H 2.174099 4.137771 4.292190 2.465503 2.408885 12 H 1.093509 2.244416 4.235420 4.126422 4.056496 13 H 2.166365 4.047830 4.967127 3.681622 2.507627 14 H 1.093188 2.801539 4.047843 3.521578 4.227475 15 H 2.164409 1.738604 2.279596 3.129155 4.764416 16 H 3.222953 2.297526 1.750713 3.048035 3.685811 17 H 4.012712 4.227496 2.507614 1.760833 2.463778 18 H 2.898321 3.521646 3.681601 3.054715 1.760832 11 12 13 14 15 11 H 0.000000 12 H 2.970819 0.000000 13 H 1.750712 2.279590 0.000000 14 H 2.297508 1.738603 2.687908 0.000000 15 H 3.606569 2.870478 4.235422 2.244413 0.000000 16 H 4.247046 3.606544 4.292104 4.137749 2.970834 17 H 3.685839 4.764440 4.303805 4.747084 4.056454 18 H 3.048032 3.129237 2.492059 3.913141 4.126441 16 17 18 16 H 0.000000 17 H 2.408909 0.000000 18 H 2.465450 2.566884 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2665117 4.1912653 2.3937297 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.9317847007 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.9207900039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.778612 1.299779 -0.031004 2 C 2 1.925 1.100 -1.503561 -0.062669 -0.127417 3 C 3 1.925 1.100 -0.672409 -1.246512 0.360509 4 C 4 1.925 1.100 0.672578 -1.246432 -0.360488 5 C 5 1.925 1.100 1.503576 -0.062459 0.127389 6 C 6 1.925 1.100 0.778428 1.299888 0.031011 7 H 7 1.443 1.100 -1.088242 1.911962 -0.882133 8 H 8 1.443 1.100 -2.447335 -0.005081 0.422679 9 H 9 1.443 1.100 -0.500895 -1.180260 1.442870 10 H 10 1.443 1.100 1.218615 -2.177342 -0.181334 11 H 11 1.443 1.100 1.771202 -0.262316 1.171460 12 H 12 1.443 1.100 1.154206 1.822662 -0.852878 13 H 13 1.443 1.100 2.447314 -0.004739 -0.422754 14 H 14 1.443 1.100 1.087968 1.912090 0.882159 15 H 15 1.443 1.100 -1.154464 1.822471 0.852902 16 H 16 1.443 1.100 -1.771104 -0.262571 -1.171501 17 H 17 1.443 1.100 -1.218316 -2.177504 0.181385 18 H 18 1.443 1.100 0.501050 -1.180244 -1.442851 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00558 SCF Done: E(RwB97XD) = -235.854954957 A.U. after 8 cycles Convg = 0.9430D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.36D+01 1.22D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.11D+00 1.84D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.24D-02 2.41D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.90D-05 2.47D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.67D-07 1.48D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.76D-09 5.04D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 9.54D-12 4.65D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.36D-14 3.00D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.29 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136070 -0.000006431 0.004558346 2 6 0.000618728 0.000273577 -0.001902841 3 6 -0.000543698 -0.000179355 -0.000957155 4 6 0.000543708 -0.000179143 0.000956954 5 6 -0.000618815 0.000273424 0.001903253 6 6 0.000136145 -0.000006298 -0.004558558 7 1 -0.000421617 0.000524807 0.001015938 8 1 -0.000112753 -0.000072136 -0.000453988 9 1 -0.000179615 -0.000033631 -0.000059964 10 1 0.000034972 -0.000003650 0.000166401 11 1 -0.000399214 0.000198624 0.000267843 12 1 -0.000401469 -0.000702064 -0.000869988 13 1 0.000112808 -0.000072140 0.000454082 14 1 0.000421562 0.000524927 -0.001015977 15 1 0.000401564 -0.000701983 0.000869927 16 1 0.000399112 0.000198698 -0.000267780 17 1 -0.000034976 -0.000003662 -0.000166440 18 1 0.000179627 -0.000033563 0.000059948 ------------------------------------------------------------------- Cartesian Forces: Max 0.004558558 RMS 0.001046649 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 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 1.62189 # 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 -0.778732 1.299613 -0.023505 2 6 0 -1.502516 -0.062193 -0.130526 3 6 0 -0.673314 -1.246799 0.358912 4 6 0 0.673484 -1.246719 -0.358892 5 6 0 1.502531 -0.061984 0.130499 6 6 0 0.778548 1.299723 0.023512 7 1 0 -1.096843 1.922997 -0.863387 8 1 0 -2.449702 -0.006434 0.413935 9 1 0 -0.504438 -1.180942 1.441720 10 1 0 1.219317 -2.177414 -0.178018 11 1 0 1.763478 -0.258441 1.176959 12 1 0 1.146810 1.809590 -0.871142 13 1 0 2.449682 -0.006092 -0.414008 14 1 0 1.096567 1.923127 0.863412 15 1 0 -1.147066 1.809400 0.871165 16 1 0 -1.763383 -0.258694 -1.176998 17 1 0 -1.219018 -2.177576 0.178069 18 1 0 0.504594 -1.180925 -1.441701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545908 0.000000 3 C 2.577125 1.526571 0.000000 4 C 2.950462 2.488017 1.526141 0.000000 5 C 2.661170 3.016362 2.488023 1.526572 0.000000 6 C 1.557990 2.661164 2.950452 2.577137 1.545911 7 H 1.093253 2.154677 3.423594 3.665470 3.418289 8 H 2.165468 1.093941 2.167276 3.448167 3.962772 9 H 2.894007 2.172491 1.097875 2.152680 2.645618 10 H 4.013203 3.447432 2.176325 1.094003 2.156488 11 H 3.214262 3.523457 2.753908 2.126880 1.096251 12 H 2.164781 3.327312 3.763960 3.134878 2.152350 13 H 3.504286 3.962749 3.448169 2.167274 1.093941 14 H 2.166135 3.418281 3.665438 3.423588 2.154677 15 H 1.093611 2.152346 3.134836 3.763948 3.327315 16 H 2.174490 1.096252 2.126881 2.753871 3.523412 17 H 3.510745 2.156490 1.094003 2.176324 3.447437 18 H 3.132296 2.645606 2.152676 1.097875 2.172492 6 7 8 9 10 6 C 0.000000 7 H 2.166137 0.000000 8 H 3.504293 2.680388 0.000000 9 H 3.132262 3.911380 2.493965 0.000000 10 H 3.510751 4.758959 4.304098 2.566679 0.000000 11 H 2.174489 4.135591 4.289125 2.462631 2.411334 12 H 1.093611 2.246530 4.228978 4.125437 4.047453 13 H 2.165471 4.062162 4.968848 3.681145 2.506817 14 H 1.093253 2.791573 4.062174 3.540184 4.232503 15 H 2.164781 1.738993 2.281047 3.111374 4.753445 16 H 3.214234 2.302695 1.750924 3.048470 3.684555 17 H 4.013199 4.232523 2.506805 1.760886 2.464199 18 H 2.894048 3.540251 3.681124 3.054876 1.760885 11 12 13 14 15 11 H 0.000000 12 H 2.975188 0.000000 13 H 1.750923 2.281041 0.000000 14 H 2.302677 1.738992 2.680412 0.000000 15 H 3.583398 2.880537 4.228981 2.246527 0.000000 16 H 4.240267 3.583374 4.289042 4.135569 2.975203 17 H 3.684582 4.753470 4.304098 4.758928 4.047411 18 H 3.048467 3.111456 2.493944 3.911409 4.125454 16 17 18 16 H 0.000000 17 H 2.411358 0.000000 18 H 2.462579 2.566672 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2673719 4.1939624 2.3944551 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.9660587014 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.9550537308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.778732 1.299613 -0.023505 2 C 2 1.925 1.100 -1.502516 -0.062193 -0.130526 3 C 3 1.925 1.100 -0.673314 -1.246799 0.358912 4 C 4 1.925 1.100 0.673484 -1.246719 -0.358892 5 C 5 1.925 1.100 1.502531 -0.061984 0.130499 6 C 6 1.925 1.100 0.778548 1.299723 0.023512 7 H 7 1.443 1.100 -1.096843 1.922997 -0.863387 8 H 8 1.443 1.100 -2.449702 -0.006434 0.413935 9 H 9 1.443 1.100 -0.504438 -1.180942 1.441720 10 H 10 1.443 1.100 1.219317 -2.177414 -0.178018 11 H 11 1.443 1.100 1.763478 -0.258441 1.176959 12 H 12 1.443 1.100 1.146810 1.809590 -0.871142 13 H 13 1.443 1.100 2.449682 -0.006092 -0.414008 14 H 14 1.443 1.100 1.096567 1.923127 0.863412 15 H 15 1.443 1.100 -1.147066 1.809400 0.871165 16 H 16 1.443 1.100 -1.763383 -0.258694 -1.176998 17 H 17 1.443 1.100 -1.219018 -2.177576 0.178069 18 H 18 1.443 1.100 0.504594 -1.180925 -1.441701 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00558 SCF Done: E(RwB97XD) = -235.855384913 A.U. after 8 cycles Convg = 0.9624D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.37D+01 1.22D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.11D+00 1.85D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.25D-02 2.45D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.99D-05 2.55D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.71D-07 1.50D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.78D-09 4.95D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 9.68D-12 4.78D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.39D-14 3.00D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.32 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076393 -0.000056998 0.004834091 2 6 0.000665835 0.000334273 -0.002002667 3 6 -0.000588511 -0.000183345 -0.001042816 4 6 0.000588525 -0.000183118 0.001042603 5 6 -0.000665935 0.000334112 0.002003098 6 6 0.000076478 -0.000056879 -0.004834311 7 1 -0.000434331 0.000546978 0.001083129 8 1 -0.000115536 -0.000070290 -0.000477185 9 1 -0.000194561 -0.000037811 -0.000065568 10 1 0.000037855 -0.000002570 0.000182288 11 1 -0.000420496 0.000218992 0.000280822 12 1 -0.000437944 -0.000749493 -0.000913408 13 1 0.000115592 -0.000070293 0.000477283 14 1 0.000434273 0.000547100 -0.001083170 15 1 0.000438046 -0.000749404 0.000913345 16 1 0.000420387 0.000219068 -0.000280756 17 1 -0.000037859 -0.000002583 -0.000182331 18 1 0.000194574 -0.000037738 0.000065551 ------------------------------------------------------------------- Cartesian Forces: Max 0.004834311 RMS 0.001110374 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 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 1.74667 # 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 -0.778751 1.299378 -0.016004 2 6 0 -1.501457 -0.061648 -0.133614 3 6 0 -0.674238 -1.247077 0.357271 4 6 0 0.674408 -1.246996 -0.357252 5 6 0 1.501472 -0.061439 0.133587 6 6 0 0.778567 1.299488 0.016011 7 1 0 -1.105187 1.933813 -0.844429 8 1 0 -2.451980 -0.007674 0.405255 9 1 0 -0.508060 -1.181666 1.440531 10 1 0 1.220033 -2.177462 -0.174591 11 1 0 1.755798 -0.254401 1.182380 12 1 0 1.139134 1.796353 -0.889165 13 1 0 2.451961 -0.007332 -0.405327 14 1 0 1.104910 1.933946 0.844454 15 1 0 -1.139389 1.796165 0.889187 16 1 0 -1.755704 -0.254653 -1.182418 17 1 0 -1.219734 -2.177624 0.174641 18 1 0 0.508216 -1.181647 -1.440513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545486 0.000000 3 C 2.575789 1.526598 0.000000 4 C 2.951634 2.487861 1.526234 0.000000 5 C 2.659627 3.014793 2.487868 1.526599 0.000000 6 C 1.557647 2.659622 2.951625 2.575801 1.545489 7 H 1.093323 2.155030 3.427515 3.677206 3.425232 8 H 2.164611 1.093977 2.167668 3.448425 3.963140 9 H 2.889697 2.172374 1.097882 2.152794 2.645984 10 H 4.013565 3.447442 2.176409 1.094001 2.156788 11 H 3.205354 3.518338 2.751597 2.127231 1.096304 12 H 2.165104 3.315984 3.755581 3.124240 2.151441 13 H 3.506646 3.963117 3.448427 2.167666 1.093977 14 H 2.165928 3.425225 3.677176 3.427509 2.155030 15 H 1.093722 2.151437 3.124199 3.755569 3.315987 16 H 2.174850 1.096304 2.127232 2.751561 3.518295 17 H 3.510037 2.156790 1.094001 2.176408 3.447447 18 H 3.137036 2.645973 2.152791 1.097882 2.172375 6 7 8 9 10 6 C 0.000000 7 H 2.165930 0.000000 8 H 3.506653 2.673002 0.000000 9 H 3.137003 3.909452 2.495771 0.000000 10 H 3.510043 4.770526 4.304402 2.566425 0.000000 11 H 2.174849 4.132973 4.286046 2.459983 2.413830 12 H 1.093722 2.248972 4.222101 4.124237 4.038362 13 H 2.164614 4.076047 4.970481 3.680758 2.506063 14 H 1.093323 2.781521 4.076059 3.558654 4.237379 15 H 2.165105 1.739408 2.282744 3.093547 4.742173 16 H 3.205326 2.307985 1.751144 3.048906 3.683466 17 H 4.013561 4.237398 2.506051 1.760935 2.464635 18 H 2.889737 3.558719 3.680738 3.055034 1.760934 11 12 13 14 15 11 H 0.000000 12 H 2.979457 0.000000 13 H 1.751143 2.282738 0.000000 14 H 2.307967 1.739407 2.673024 0.000000 15 H 3.559900 2.890363 4.222104 2.248969 0.000000 16 H 4.233546 3.559875 4.285964 4.132952 2.979471 17 H 3.683492 4.742197 4.304402 4.770496 4.038320 18 H 3.048903 3.093627 2.495751 3.909481 4.124254 16 17 18 16 H 0.000000 17 H 2.413854 0.000000 18 H 2.459932 2.566418 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2683577 4.1967514 2.3953273 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.0032898807 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.9922737276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.778751 1.299378 -0.016004 2 C 2 1.925 1.100 -1.501457 -0.061648 -0.133614 3 C 3 1.925 1.100 -0.674238 -1.247077 0.357271 4 C 4 1.925 1.100 0.674408 -1.246996 -0.357252 5 C 5 1.925 1.100 1.501472 -0.061439 0.133587 6 C 6 1.925 1.100 0.778567 1.299488 0.016011 7 H 7 1.443 1.100 -1.105187 1.933813 -0.844429 8 H 8 1.443 1.100 -2.451980 -0.007674 0.405255 9 H 9 1.443 1.100 -0.508060 -1.181666 1.440531 10 H 10 1.443 1.100 1.220033 -2.177462 -0.174591 11 H 11 1.443 1.100 1.755798 -0.254401 1.182380 12 H 12 1.443 1.100 1.139134 1.796353 -0.889165 13 H 13 1.443 1.100 2.451961 -0.007332 -0.405327 14 H 14 1.443 1.100 1.104910 1.933946 0.844454 15 H 15 1.443 1.100 -1.139389 1.796165 0.889187 16 H 16 1.443 1.100 -1.755704 -0.254653 -1.182418 17 H 17 1.443 1.100 -1.219734 -2.177624 0.174641 18 H 18 1.443 1.100 0.508216 -1.181647 -1.440513 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00558 SCF Done: E(RwB97XD) = -235.855839064 A.U. after 8 cycles Convg = 0.9789D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.37D+01 1.23D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.11D+00 1.86D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.25D-02 2.48D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 9.09D-05 2.64D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.76D-07 1.52D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.80D-09 5.07D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 9.80D-12 4.89D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.42D-14 3.05D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 358 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.35 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009783 -0.000111221 0.005090025 2 6 0.000710934 0.000398425 -0.002092072 3 6 -0.000632504 -0.000186433 -0.001128516 4 6 0.000632521 -0.000186191 0.001128292 5 6 -0.000711047 0.000398257 0.002092522 6 6 0.000009878 -0.000111117 -0.005090250 7 1 -0.000443709 0.000565384 0.001147181 8 1 -0.000117376 -0.000067687 -0.000498044 9 1 -0.000209362 -0.000042320 -0.000071243 10 1 0.000040671 -0.000001322 0.000198412 11 1 -0.000439888 0.000239493 0.000292104 12 1 -0.000474327 -0.000794590 -0.000951195 13 1 0.000117433 -0.000067690 0.000498146 14 1 0.000443650 0.000565508 -0.001147224 15 1 0.000474436 -0.000794493 0.000951130 16 1 0.000439773 0.000239573 -0.000292036 17 1 -0.000040675 -0.000001336 -0.000198457 18 1 0.000209376 -0.000042241 0.000071225 ------------------------------------------------------------------- Cartesian Forces: Max 0.005090250 RMS 0.001169994 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 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 1.87145 # 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 -0.778669 1.299075 -0.008505 2 6 0 -1.500385 -0.061034 -0.136677 3 6 0 -0.675182 -1.247345 0.355584 4 6 0 0.675351 -1.247264 -0.355565 5 6 0 1.500400 -0.060825 0.136651 6 6 0 0.778484 1.299185 0.008511 7 1 0 -1.113274 1.944407 -0.825270 8 1 0 -2.454171 -0.008806 0.396643 9 1 0 -0.511764 -1.182436 1.439302 10 1 0 1.220763 -2.177486 -0.171047 11 1 0 1.748161 -0.250197 1.187722 12 1 0 1.131183 1.782963 -0.906940 13 1 0 2.454154 -0.008464 -0.396713 14 1 0 1.112997 1.944542 0.825294 15 1 0 -1.131436 1.782777 0.906961 16 1 0 -1.748069 -0.250447 -1.187759 17 1 0 -1.220465 -2.177648 0.171096 18 1 0 0.511920 -1.182416 -1.439284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545057 0.000000 3 C 2.574398 1.526635 0.000000 4 C 2.952705 2.487747 1.526327 0.000000 5 C 2.657922 3.013208 2.487754 1.526636 0.000000 6 C 1.557246 2.657917 2.952697 2.574410 1.545059 7 H 1.093398 2.155414 3.431271 3.688708 3.431842 8 H 2.163795 1.094013 2.168056 3.448696 3.963450 9 H 2.885356 2.172239 1.097890 2.152903 2.646453 10 H 4.013804 3.447492 2.176490 1.093999 2.157111 11 H 3.196258 3.513241 2.749427 2.127627 1.096357 12 H 2.165379 3.304358 3.746957 3.113530 2.150571 13 H 3.508775 3.963428 3.448698 2.168054 1.094013 14 H 2.165697 3.431834 3.688679 3.431266 2.155413 15 H 1.093841 2.150567 3.113490 3.746945 3.304361 16 H 2.175178 1.096357 2.127628 2.749392 3.513199 17 H 3.509280 2.157113 1.093999 2.176489 3.447496 18 H 3.141743 2.646442 2.152900 1.097890 2.172240 6 7 8 9 10 6 C 0.000000 7 H 2.165699 0.000000 8 H 3.508781 2.665730 0.000000 9 H 3.141710 3.907332 2.497496 0.000000 10 H 3.509286 4.781813 4.304717 2.566125 0.000000 11 H 2.175177 4.129919 4.282950 2.457564 2.416370 12 H 1.093841 2.251738 4.214799 4.122828 4.029233 13 H 2.163797 4.089487 4.972028 3.680466 2.505361 14 H 1.093398 2.771397 4.089498 3.576988 4.242101 15 H 2.165379 1.739849 2.284693 3.075689 4.730604 16 H 3.196231 2.313385 1.751371 3.049344 3.682547 17 H 4.013801 4.242119 2.505350 1.760980 2.465088 18 H 2.885395 3.577051 3.680446 3.055190 1.760979 11 12 13 14 15 11 H 0.000000 12 H 2.983623 0.000000 13 H 1.751370 2.284686 0.000000 14 H 2.313367 1.739848 2.665752 0.000000 15 H 3.536083 2.899944 4.214802 2.251736 0.000000 16 H 4.226882 3.536058 4.282871 4.129898 2.983636 17 H 3.682572 4.730628 4.304717 4.781785 4.029192 18 H 3.049341 3.075768 2.497476 3.907361 4.122844 16 17 18 16 H 0.000000 17 H 2.416393 0.000000 18 H 2.457516 2.566119 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2694643 4.1996311 2.3963433 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.0434096477 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.0323814367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.778669 1.299075 -0.008505 2 C 2 1.925 1.100 -1.500385 -0.061034 -0.136677 3 C 3 1.925 1.100 -0.675182 -1.247345 0.355584 4 C 4 1.925 1.100 0.675351 -1.247264 -0.355565 5 C 5 1.925 1.100 1.500400 -0.060825 0.136651 6 C 6 1.925 1.100 0.778484 1.299185 0.008511 7 H 7 1.443 1.100 -1.113274 1.944407 -0.825270 8 H 8 1.443 1.100 -2.454171 -0.008806 0.396643 9 H 9 1.443 1.100 -0.511764 -1.182436 1.439302 10 H 10 1.443 1.100 1.220763 -2.177486 -0.171047 11 H 11 1.443 1.100 1.748161 -0.250197 1.187722 12 H 12 1.443 1.100 1.131183 1.782963 -0.906940 13 H 13 1.443 1.100 2.454154 -0.008464 -0.396713 14 H 14 1.443 1.100 1.112997 1.944542 0.825294 15 H 15 1.443 1.100 -1.131436 1.782777 0.906961 16 H 16 1.443 1.100 -1.748069 -0.250447 -1.187759 17 H 17 1.443 1.100 -1.220465 -2.177648 0.171096 18 H 18 1.443 1.100 0.511920 -1.182416 -1.439284 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00558 SCF Done: E(RwB97XD) = -235.856315626 A.U. after 8 cycles Convg = 0.9927D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.37D+01 1.24D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.12D+00 1.86D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.26D-02 2.52D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 9.18D-05 2.74D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.82D-07 1.53D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.81D-09 5.29D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 9.92D-12 4.99D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.45D-14 3.07D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 358 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.38 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062544 -0.000168073 0.005324913 2 6 0.000753687 0.000465370 -0.002170456 3 6 -0.000675465 -0.000188778 -0.001213899 4 6 0.000675486 -0.000188522 0.001213664 5 6 -0.000753814 0.000465196 0.002170923 6 6 -0.000062440 -0.000167986 -0.005325141 7 1 -0.000449584 0.000579731 0.001207562 8 1 -0.000118336 -0.000064432 -0.000516468 9 1 -0.000223955 -0.000047188 -0.000076964 10 1 0.000043397 0.000000080 0.000214731 11 1 -0.000457326 0.000259989 0.000301648 12 1 -0.000510383 -0.000836972 -0.000983193 13 1 0.000118393 -0.000064434 0.000516575 14 1 0.000449525 0.000579856 -0.001207609 15 1 0.000510497 -0.000836867 0.000983125 16 1 0.000457206 0.000260071 -0.000301578 17 1 -0.000043400 0.000000065 -0.000214778 18 1 0.000223970 -0.000047105 0.000076946 ------------------------------------------------------------------- Cartesian Forces: Max 0.005325141 RMS 0.001225240 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 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 1.99623 # 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 -0.778486 1.298706 -0.001006 2 6 0 -1.499301 -0.060351 -0.139714 3 6 0 -0.676145 -1.247605 0.353849 4 6 0 0.676315 -1.247524 -0.353830 5 6 0 1.499315 -0.060142 0.139688 6 6 0 0.778302 1.298816 0.001012 7 1 0 -1.121102 1.954772 -0.805917 8 1 0 -2.456277 -0.009832 0.388100 9 1 0 -0.515553 -1.183257 1.438030 10 1 0 1.221508 -2.177485 -0.167379 11 1 0 1.740567 -0.245827 1.192984 12 1 0 1.122958 1.769431 -0.924460 13 1 0 2.456261 -0.009490 -0.388169 14 1 0 1.120824 1.954909 0.805941 15 1 0 -1.123209 1.769246 0.924479 16 1 0 -1.740477 -0.246076 -1.193019 17 1 0 -1.221210 -2.177648 0.167427 18 1 0 0.515709 -1.183236 -1.438012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544619 0.000000 3 C 2.572955 1.526684 0.000000 4 C 2.953678 2.487675 1.526420 0.000000 5 C 2.656058 3.011605 2.487682 1.526684 0.000000 6 C 1.556790 2.656052 2.953670 2.572967 1.544622 7 H 1.093476 2.155825 3.434860 3.699971 3.438115 8 H 2.163021 1.094049 2.168438 3.448981 3.963704 9 H 2.880989 2.172085 1.097897 2.153008 2.647031 10 H 4.013921 3.447583 2.176567 1.093997 2.157454 11 H 3.186977 3.508166 2.747399 2.128066 1.096409 12 H 2.165603 3.292441 3.738094 3.102760 2.149743 13 H 3.510678 3.963683 3.448983 2.168436 1.094049 14 H 2.165443 3.438108 3.699943 3.434856 2.155825 15 H 1.093968 2.149739 3.102721 3.738082 3.292445 16 H 2.175471 1.096409 2.128066 2.747366 3.508125 17 H 3.508477 2.157456 1.093996 2.176566 3.447587 18 H 3.146421 2.647020 2.153004 1.097897 2.172086 6 7 8 9 10 6 C 0.000000 7 H 2.165445 0.000000 8 H 3.510684 2.658579 0.000000 9 H 3.146389 3.905024 2.499137 0.000000 10 H 3.508483 4.792818 4.305041 2.565777 0.000000 11 H 2.175470 4.126426 4.279840 2.455382 2.418949 12 H 1.093967 2.254819 4.207079 4.121218 4.020078 13 H 2.163023 4.102483 4.973492 3.680273 2.504708 14 H 1.093476 2.761217 4.102493 3.595185 4.246666 15 H 2.165604 1.740315 2.286896 3.057818 4.718743 16 H 3.186950 2.318880 1.751605 3.049782 3.681798 17 H 4.013918 4.246683 2.504697 1.761021 2.465556 18 H 2.881028 3.595245 3.680253 3.055343 1.761020 11 12 13 14 15 11 H 0.000000 12 H 2.987687 0.000000 13 H 1.751604 2.286890 0.000000 14 H 2.318863 1.740314 2.658600 0.000000 15 H 3.511955 2.909268 4.207083 2.254818 0.000000 16 H 4.220270 3.511930 4.279763 4.126406 2.987699 17 H 3.681823 4.718768 4.305041 4.792791 4.020038 18 H 3.049779 3.057896 2.499118 3.905053 4.121234 16 17 18 16 H 0.000000 17 H 2.418971 0.000000 18 H 2.455335 2.565771 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2706866 4.2026004 2.3974996 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.0863542256 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.0753131142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.778486 1.298706 -0.001006 2 C 2 1.925 1.100 -1.499301 -0.060351 -0.139714 3 C 3 1.925 1.100 -0.676145 -1.247605 0.353849 4 C 4 1.925 1.100 0.676315 -1.247524 -0.353830 5 C 5 1.925 1.100 1.499315 -0.060142 0.139688 6 C 6 1.925 1.100 0.778302 1.298816 0.001012 7 H 7 1.443 1.100 -1.121102 1.954772 -0.805917 8 H 8 1.443 1.100 -2.456277 -0.009832 0.388100 9 H 9 1.443 1.100 -0.515553 -1.183257 1.438030 10 H 10 1.443 1.100 1.221508 -2.177485 -0.167379 11 H 11 1.443 1.100 1.740567 -0.245827 1.192984 12 H 12 1.443 1.100 1.122958 1.769431 -0.924460 13 H 13 1.443 1.100 2.456261 -0.009490 -0.388169 14 H 14 1.443 1.100 1.120824 1.954909 0.805941 15 H 15 1.443 1.100 -1.123209 1.769246 0.924479 16 H 16 1.443 1.100 -1.740477 -0.246076 -1.193019 17 H 17 1.443 1.100 -1.221210 -2.177648 0.167427 18 H 18 1.443 1.100 0.515709 -1.183236 -1.438012 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00558 SCF Done: E(RwB97XD) = -235.856812691 A.U. after 9 cycles Convg = 0.2074D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.38D+01 1.26D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.12D+00 1.86D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.26D-02 2.55D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 9.29D-05 2.84D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.87D-07 1.55D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.83D-09 5.51D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.00D-11 5.07D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.47D-14 3.09D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 358 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.41 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139598 -0.000226679 0.005537361 2 6 0.000793709 0.000534413 -0.002237174 3 6 -0.000717170 -0.000190589 -0.001298582 4 6 0.000717195 -0.000190317 0.001298337 5 6 -0.000793850 0.000534235 0.002237657 6 6 -0.000139485 -0.000226613 -0.005537592 7 1 -0.000452014 0.000589938 0.001263757 8 1 -0.000118437 -0.000060623 -0.000532389 9 1 -0.000238267 -0.000052450 -0.000082706 10 1 0.000046005 0.000001630 0.000231202 11 1 -0.000472739 0.000280323 0.000309427 12 1 -0.000545780 -0.000876240 -0.001009266 13 1 0.000118494 -0.000060624 0.000532499 14 1 0.000451954 0.000590065 -0.001263807 15 1 0.000545900 -0.000876127 0.001009196 16 1 0.000472613 0.000280407 -0.000309356 17 1 -0.000046009 0.000001614 -0.000231252 18 1 0.000238283 -0.000052362 0.000082687 ------------------------------------------------------------------- Cartesian Forces: Max 0.005537592 RMS 0.001275805 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 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 2.12100 # 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 -0.778205 1.298272 0.006490 2 6 0 -1.498204 -0.059599 -0.142722 3 6 0 -0.677128 -1.247858 0.352064 4 6 0 0.677298 -1.247776 -0.352046 5 6 0 1.498218 -0.059391 0.142698 6 6 0 0.778021 1.298382 -0.006484 7 1 0 -1.128667 1.964902 -0.786383 8 1 0 -2.458300 -0.010758 0.379629 9 1 0 -0.519430 -1.184135 1.436714 10 1 0 1.222267 -2.177460 -0.163580 11 1 0 1.733016 -0.241291 1.198164 12 1 0 1.114462 1.755768 -0.941718 13 1 0 2.458284 -0.010415 -0.379695 14 1 0 1.128388 1.965041 0.786406 15 1 0 -1.114711 1.755585 0.941736 16 1 0 -1.732928 -0.241539 -1.198199 17 1 0 -1.221969 -2.177623 0.163628 18 1 0 0.519587 -1.184112 -1.436697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544175 0.000000 3 C 2.571462 1.526741 0.000000 4 C 2.954555 2.487647 1.526512 0.000000 5 C 2.654035 3.009986 2.487654 1.526742 0.000000 6 C 1.556280 2.654030 2.954547 2.571474 1.544178 7 H 1.093557 2.156261 3.438281 3.710991 3.444050 8 H 2.162293 1.094084 2.168813 3.449280 3.963904 9 H 2.876604 2.171912 1.097905 2.153107 2.647723 10 H 4.013916 3.447714 2.176638 1.093994 2.157817 11 H 3.177510 3.503109 2.745515 2.128545 1.096461 12 H 2.165776 3.280240 3.728999 3.091941 2.148959 13 H 3.512359 3.963884 3.449282 2.168811 1.094084 14 H 2.165166 3.444043 3.710965 3.438277 2.156260 15 H 1.094101 2.148956 3.091902 3.728987 3.280243 16 H 2.175727 1.096461 2.128546 2.745483 3.503069 17 H 3.507629 2.157819 1.093994 2.176637 3.447719 18 H 3.151077 2.647712 2.153104 1.097905 2.171913 6 7 8 9 10 6 C 0.000000 7 H 2.165168 0.000000 8 H 3.512364 2.651554 0.000000 9 H 3.151046 3.902533 2.500692 0.000000 10 H 3.507636 4.803534 4.305374 2.565375 0.000000 11 H 2.175726 4.122492 4.276713 2.453441 2.421562 12 H 1.094101 2.258206 4.198952 4.119414 4.010910 13 H 2.162295 4.115033 4.974874 3.680183 2.504102 14 H 1.093557 2.750993 4.115043 3.613242 4.251071 15 H 2.165777 1.740806 2.289358 3.039953 4.706594 16 H 3.177484 2.324458 1.751846 3.050218 3.681224 17 H 4.013914 4.251086 2.504092 1.761059 2.466040 18 H 2.876643 3.613300 3.680164 3.055495 1.761058 11 12 13 14 15 11 H 0.000000 12 H 2.991646 0.000000 13 H 1.751845 2.289352 0.000000 14 H 2.324440 1.740805 2.651574 0.000000 15 H 3.487523 2.918323 4.198956 2.258205 0.000000 16 H 4.213707 3.487499 4.276638 4.122473 2.991658 17 H 3.681247 4.706619 4.305375 4.803508 4.010870 18 H 3.050216 3.040029 2.500673 3.902562 4.119429 16 17 18 16 H 0.000000 17 H 2.421585 0.000000 18 H 2.453396 2.565369 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2720192 4.2056578 2.3987927 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.1320596517 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.1210048324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.778205 1.298272 0.006490 2 C 2 1.925 1.100 -1.498204 -0.059599 -0.142722 3 C 3 1.925 1.100 -0.677128 -1.247858 0.352064 4 C 4 1.925 1.100 0.677298 -1.247776 -0.352046 5 C 5 1.925 1.100 1.498218 -0.059391 0.142698 6 C 6 1.925 1.100 0.778021 1.298382 -0.006484 7 H 7 1.443 1.100 -1.128667 1.964902 -0.786383 8 H 8 1.443 1.100 -2.458300 -0.010758 0.379629 9 H 9 1.443 1.100 -0.519430 -1.184135 1.436714 10 H 10 1.443 1.100 1.222267 -2.177460 -0.163580 11 H 11 1.443 1.100 1.733016 -0.241291 1.198164 12 H 12 1.443 1.100 1.114462 1.755768 -0.941718 13 H 13 1.443 1.100 2.458284 -0.010415 -0.379695 14 H 14 1.443 1.100 1.128388 1.965041 0.786406 15 H 15 1.443 1.100 -1.114711 1.755585 0.941736 16 H 16 1.443 1.100 -1.732928 -0.241539 -1.198199 17 H 17 1.443 1.100 -1.221969 -2.177623 0.163628 18 H 18 1.443 1.100 0.519587 -1.184112 -1.436697 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00558 SCF Done: E(RwB97XD) = -235.857328236 A.U. after 9 cycles Convg = 0.2080D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.38D+01 1.27D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.12D+00 1.86D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.26D-02 2.59D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 9.40D-05 2.94D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.93D-07 1.57D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.85D-09 5.71D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.01D-11 5.15D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.49D-14 3.12D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.74D-16 1.79D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 360 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.44 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220302 -0.000286130 0.005726293 2 6 0.000830775 0.000604817 -0.002291763 3 6 -0.000757354 -0.000192016 -0.001382122 4 6 0.000757383 -0.000191730 0.001381867 5 6 -0.000830930 0.000604635 0.002292262 6 6 -0.000220181 -0.000286084 -0.005726528 7 1 -0.000451112 0.000595970 0.001315171 8 1 -0.000117784 -0.000056345 -0.000545712 9 1 -0.000252224 -0.000058129 -0.000088464 10 1 0.000048490 0.000003284 0.000247781 11 1 -0.000486063 0.000300337 0.000315413 12 1 -0.000580173 -0.000912068 -0.001029368 13 1 0.000117840 -0.000056346 0.000545825 14 1 0.000451053 0.000596096 -0.001315223 15 1 0.000580297 -0.000911946 0.001029299 16 1 0.000485932 0.000300423 -0.000315341 17 1 -0.000048494 0.000003267 -0.000247834 18 1 0.000252241 -0.000058035 0.000088445 ------------------------------------------------------------------- Cartesian Forces: Max 0.005726528 RMS 0.001321442 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 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 2.24579 # 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 -0.777826 1.297775 0.013982 2 6 0 -1.497096 -0.058779 -0.145701 3 6 0 -0.678132 -1.248104 0.350228 4 6 0 0.678301 -1.248022 -0.350209 5 6 0 1.497110 -0.058571 0.145677 6 6 0 0.777643 1.297885 -0.013977 7 1 0 -1.135967 1.974788 -0.766679 8 1 0 -2.460242 -0.011585 0.371231 9 1 0 -0.523399 -1.185077 1.435353 10 1 0 1.223040 -2.177410 -0.159643 11 1 0 1.725507 -0.236588 1.203262 12 1 0 1.105697 1.741984 -0.958708 13 1 0 2.460227 -0.011243 -0.371295 14 1 0 1.135687 1.974930 0.766701 15 1 0 -1.105944 1.741803 0.958725 16 1 0 -1.725422 -0.236835 -1.203295 17 1 0 -1.222742 -2.177574 0.159690 18 1 0 0.523556 -1.185053 -1.435336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543725 0.000000 3 C 2.569923 1.526808 0.000000 4 C 2.955339 2.487665 1.526605 0.000000 5 C 2.651858 3.008350 2.487671 1.526809 0.000000 6 C 1.555720 2.651853 2.955332 2.569935 1.543728 7 H 1.093637 2.156716 3.441530 3.721764 3.449643 8 H 2.161614 1.094119 2.169179 3.449595 3.964053 9 H 2.872208 2.171719 1.097912 2.153202 2.648535 10 H 4.013792 3.447888 2.176702 1.093992 2.158197 11 H 3.167859 3.498069 2.743777 2.129063 1.096513 12 H 2.165896 3.267760 3.719676 3.081084 2.148225 13 H 3.513824 3.964033 3.449597 2.169177 1.094119 14 H 2.164868 3.449637 3.721738 3.441527 2.156716 15 H 1.094240 2.148221 3.081045 3.719663 3.267764 16 H 2.175943 1.096513 2.129064 2.743746 3.498030 17 H 3.506741 2.158199 1.093992 2.176701 3.447893 18 H 3.155717 2.648525 2.153199 1.097912 2.171720 6 7 8 9 10 6 C 0.000000 7 H 2.164870 0.000000 8 H 3.513829 2.644659 0.000000 9 H 3.155688 3.899863 2.502158 0.000000 10 H 3.506747 4.813955 4.305716 2.564915 0.000000 11 H 2.175942 4.118117 4.273569 2.451749 2.424206 12 H 1.094240 2.261886 4.190425 4.117422 4.001741 13 H 2.161616 4.127137 4.976179 3.680203 2.503539 14 H 1.093637 2.740741 4.127147 3.631157 4.255311 15 H 2.165897 1.741321 2.292083 3.022112 4.694161 16 H 3.167834 2.330100 1.752093 3.050653 3.680825 17 H 4.013790 4.255326 2.503529 1.761092 2.466541 18 H 2.872246 3.631214 3.680184 3.055645 1.761091 11 12 13 14 15 11 H 0.000000 12 H 2.995501 0.000000 13 H 1.752092 2.292076 0.000000 14 H 2.330083 1.741320 2.644679 0.000000 15 H 3.462794 2.927098 4.190430 2.261886 0.000000 16 H 4.207187 3.462770 4.273496 4.118097 2.995512 17 H 3.680848 4.694185 4.305717 4.813931 4.001701 18 H 3.050650 3.022186 2.502140 3.899892 4.117436 16 17 18 16 H 0.000000 17 H 2.424228 0.000000 18 H 2.451706 2.564910 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2734565 4.2088020 2.4002187 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.1804598163 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.1693905178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.777826 1.297775 0.013982 2 C 2 1.925 1.100 -1.497096 -0.058779 -0.145701 3 C 3 1.925 1.100 -0.678132 -1.248104 0.350228 4 C 4 1.925 1.100 0.678301 -1.248022 -0.350209 5 C 5 1.925 1.100 1.497110 -0.058571 0.145677 6 C 6 1.925 1.100 0.777643 1.297885 -0.013977 7 H 7 1.443 1.100 -1.135967 1.974788 -0.766679 8 H 8 1.443 1.100 -2.460242 -0.011585 0.371231 9 H 9 1.443 1.100 -0.523399 -1.185077 1.435353 10 H 10 1.443 1.100 1.223040 -2.177410 -0.159643 11 H 11 1.443 1.100 1.725507 -0.236588 1.203262 12 H 12 1.443 1.100 1.105697 1.741984 -0.958708 13 H 13 1.443 1.100 2.460227 -0.011243 -0.371295 14 H 14 1.443 1.100 1.135687 1.974930 0.766701 15 H 15 1.443 1.100 -1.105944 1.741803 0.958725 16 H 16 1.443 1.100 -1.725422 -0.236835 -1.203295 17 H 17 1.443 1.100 -1.222742 -2.177574 0.159690 18 H 18 1.443 1.100 0.523556 -1.185053 -1.435336 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00558 SCF Done: E(RwB97XD) = -235.857860137 A.U. after 9 cycles Convg = 0.2084D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.38D+01 1.29D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.12D+00 1.94D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.27D-02 2.61D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 9.51D-05 3.04D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.99D-07 1.58D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.88D-09 5.91D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.03D-11 5.21D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.54D-14 3.15D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.75D-16 1.83D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.47 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303807 -0.000345846 0.005890771 2 6 0.000864578 0.000675817 -0.002333810 3 6 -0.000795799 -0.000193305 -0.001464091 4 6 0.000795832 -0.000193005 0.001463827 5 6 -0.000864746 0.000675632 0.002334324 6 6 -0.000303676 -0.000345822 -0.005891010 7 1 -0.000447168 0.000597991 0.001361321 8 1 -0.000116386 -0.000051681 -0.000556396 9 1 -0.000265739 -0.000064226 -0.000094197 10 1 0.000050812 0.000005052 0.000264401 11 1 -0.000497273 0.000319871 0.000319603 12 1 -0.000613058 -0.000943954 -0.001043428 13 1 0.000116442 -0.000051682 0.000556512 14 1 0.000447109 0.000598117 -0.001361376 15 1 0.000613187 -0.000943822 0.001043358 16 1 0.000497137 0.000319957 -0.000319529 17 1 -0.000050816 0.000005034 -0.000264456 18 1 0.000265758 -0.000064128 0.000094176 ------------------------------------------------------------------- Cartesian Forces: Max 0.005891010 RMS 0.001361922 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 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 2.37057 # 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 -0.777351 1.297217 0.021470 2 6 0 -1.495976 -0.057891 -0.148648 3 6 0 -0.679156 -1.248346 0.348336 4 6 0 0.679326 -1.248264 -0.348318 5 6 0 1.495990 -0.057683 0.148624 6 6 0 0.777168 1.297327 -0.021465 7 1 0 -1.143002 1.984425 -0.746815 8 1 0 -2.462104 -0.012319 0.362908 9 1 0 -0.527464 -1.186088 1.433943 10 1 0 1.223828 -2.177336 -0.155560 11 1 0 1.718039 -0.231717 1.208275 12 1 0 1.096667 1.728093 -0.975423 13 1 0 2.462091 -0.011977 -0.362971 14 1 0 1.142720 1.984569 0.746836 15 1 0 -1.096912 1.727914 0.975439 16 1 0 -1.717956 -0.231962 -1.208307 17 1 0 -1.223530 -2.177500 0.155605 18 1 0 0.527621 -1.186063 -1.433926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543269 0.000000 3 C 2.568341 1.526883 0.000000 4 C 2.956032 2.487729 1.526697 0.000000 5 C 2.649529 3.006697 2.487735 1.526884 0.000000 6 C 1.555112 2.649523 2.956025 2.568353 1.543272 7 H 1.093717 2.157186 3.444608 3.732286 3.454894 8 H 2.160985 1.094153 2.169534 3.449926 3.964150 9 H 2.867809 2.171506 1.097920 2.153291 2.649473 10 H 4.013550 3.448105 2.176760 1.093990 2.158594 11 H 3.158025 3.493043 2.742185 2.129619 1.096564 12 H 2.165963 3.255011 3.710132 3.070201 2.147543 13 H 3.515077 3.964131 3.449928 2.169532 1.094153 14 H 2.164551 3.454888 3.732262 3.444605 2.157185 15 H 1.094384 2.147539 3.070164 3.710120 3.255015 16 H 2.176115 1.096564 2.129620 2.742155 3.493005 17 H 3.505813 2.158596 1.093990 2.176759 3.448109 18 H 3.160350 2.649464 2.153288 1.097920 2.171507 6 7 8 9 10 6 C 0.000000 7 H 2.164553 0.000000 8 H 3.515082 2.637897 0.000000 9 H 3.160321 3.897017 2.503534 0.000000 10 H 3.505820 4.824078 4.306066 2.564394 0.000000 11 H 2.176114 4.113298 4.270408 2.450314 2.426876 12 H 1.094384 2.265852 4.181509 4.115252 3.992584 13 H 2.160987 4.138798 4.977409 3.680336 2.503018 14 H 1.093717 2.730479 4.138807 3.648931 4.259384 15 H 2.165964 1.741861 2.295072 3.004315 4.681450 16 H 3.158000 2.335791 1.752345 3.051083 3.680605 17 H 4.013548 4.259398 2.503008 1.761122 2.467059 18 H 2.867846 3.648986 3.680319 3.055794 1.761121 11 12 13 14 15 11 H 0.000000 12 H 2.999249 0.000000 13 H 1.752344 2.295065 0.000000 14 H 2.335774 1.741860 2.637916 0.000000 15 H 3.437778 2.935584 4.181514 2.265852 0.000000 16 H 4.200706 3.437755 4.270337 4.113279 2.999259 17 H 3.680627 4.681474 4.306066 4.824055 3.992545 18 H 3.051081 3.004387 2.503517 3.897047 4.115266 16 17 18 16 H 0.000000 17 H 2.426898 0.000000 18 H 2.450272 2.564388 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2749924 4.2120317 2.4017736 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.2314804189 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.2203959109 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.777351 1.297217 0.021470 2 C 2 1.925 1.100 -1.495976 -0.057891 -0.148648 3 C 3 1.925 1.100 -0.679156 -1.248346 0.348336 4 C 4 1.925 1.100 0.679326 -1.248264 -0.348318 5 C 5 1.925 1.100 1.495990 -0.057683 0.148624 6 C 6 1.925 1.100 0.777168 1.297327 -0.021465 7 H 7 1.443 1.100 -1.143002 1.984425 -0.746815 8 H 8 1.443 1.100 -2.462104 -0.012319 0.362908 9 H 9 1.443 1.100 -0.527464 -1.186088 1.433943 10 H 10 1.443 1.100 1.223828 -2.177336 -0.155560 11 H 11 1.443 1.100 1.718039 -0.231717 1.208275 12 H 12 1.443 1.100 1.096667 1.728093 -0.975423 13 H 13 1.443 1.100 2.462091 -0.011977 -0.362971 14 H 14 1.443 1.100 1.142720 1.984569 0.746836 15 H 15 1.443 1.100 -1.096912 1.727914 0.975439 16 H 16 1.443 1.100 -1.717956 -0.231962 -1.208307 17 H 17 1.443 1.100 -1.223530 -2.177500 0.155605 18 H 18 1.443 1.100 0.527621 -1.186063 -1.433926 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00559 SCF Done: E(RwB97XD) = -235.858406176 A.U. after 9 cycles Convg = 0.2084D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.39D+01 1.35D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.12D+00 2.02D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.27D-02 2.64D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 9.63D-05 3.15D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 6.06D-07 1.60D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.90D-09 6.09D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.04D-11 5.26D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.58D-14 3.16D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.76D-16 1.84D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.50 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389129 -0.000405209 0.006030033 2 6 0.000894941 0.000746619 -0.002363004 3 6 -0.000832240 -0.000194640 -0.001543992 4 6 0.000832278 -0.000194327 0.001543720 5 6 -0.000895123 0.000746432 0.002363531 6 6 -0.000388990 -0.000405206 -0.006030276 7 1 -0.000440462 0.000596172 0.001401622 8 1 -0.000114306 -0.000046711 -0.000564406 9 1 -0.000278734 -0.000070743 -0.000099882 10 1 0.000052952 0.000006906 0.000280986 11 1 -0.000506335 0.000338764 0.000321981 12 1 -0.000643987 -0.000971441 -0.001051457 13 1 0.000114361 -0.000046711 0.000564524 14 1 0.000440403 0.000596296 -0.001401680 15 1 0.000644120 -0.000971302 0.001051388 16 1 0.000506194 0.000338851 -0.000321906 17 1 -0.000052956 0.000006888 -0.000281043 18 1 0.000278754 -0.000070640 0.000099861 ------------------------------------------------------------------- Cartesian Forces: Max 0.006030276 RMS 0.001397044 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 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 2.49535 # 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 -0.776781 1.296600 0.028953 2 6 0 -1.494845 -0.056935 -0.151560 3 6 0 -0.680203 -1.248585 0.346388 4 6 0 0.680373 -1.248502 -0.346371 5 6 0 1.494858 -0.056728 0.151537 6 6 0 0.776598 1.296710 -0.028949 7 1 0 -1.149772 1.993806 -0.726804 8 1 0 -2.463890 -0.012962 0.354662 9 1 0 -0.531629 -1.187177 1.432482 10 1 0 1.224629 -2.177238 -0.151320 11 1 0 1.710613 -0.226676 1.213202 12 1 0 1.087380 1.714109 -0.991858 13 1 0 2.463877 -0.012620 -0.354723 14 1 0 1.149490 1.993952 0.726824 15 1 0 -1.087623 1.713931 0.991872 16 1 0 -1.710532 -0.226919 -1.213233 17 1 0 -1.224331 -2.177401 0.151365 18 1 0 0.531786 -1.187150 -1.432465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542808 0.000000 3 C 2.566721 1.526965 0.000000 4 C 2.956638 2.487841 1.526788 0.000000 5 C 2.647049 3.005028 2.487847 1.526966 0.000000 6 C 1.554458 2.647044 2.956632 2.566733 1.542811 7 H 1.093795 2.157666 3.447512 3.742556 3.459804 8 H 2.160410 1.094185 2.169878 3.450274 3.964197 9 H 2.863414 2.171271 1.097927 2.153375 2.650544 10 H 4.013189 3.448365 2.176808 1.093988 2.159007 11 H 3.148006 3.488029 2.740741 2.130209 1.096615 12 H 2.165979 3.242002 3.700379 3.059309 2.146917 13 H 3.516124 3.964179 3.450276 2.169876 1.094185 14 H 2.164219 3.459798 3.742532 3.447510 2.157665 15 H 1.094532 2.146913 3.059272 3.700367 3.242006 16 H 2.176242 1.096615 2.130210 2.740712 3.487992 17 H 3.504849 2.159009 1.093988 2.176807 3.448369 18 H 3.164981 2.650535 2.153373 1.097927 2.171273 6 7 8 9 10 6 C 0.000000 7 H 2.164220 0.000000 8 H 3.516128 2.631272 0.000000 9 H 3.164953 3.894004 2.504817 0.000000 10 H 3.504856 4.833898 4.306423 2.563804 0.000000 11 H 2.176241 4.108036 4.267228 2.449142 2.429566 12 H 1.094532 2.270095 4.172218 4.112915 3.983455 13 H 2.160412 4.150018 4.978565 3.680590 2.502534 14 H 1.093795 2.720228 4.150026 3.666564 4.263285 15 H 2.165980 1.742423 2.298327 2.986586 4.668468 16 H 3.147981 2.341514 1.752603 3.051510 3.680566 17 H 4.013188 4.263298 2.502525 1.761147 2.467595 18 H 2.863450 3.666617 3.680573 3.055941 1.761147 11 12 13 14 15 11 H 0.000000 12 H 3.002890 0.000000 13 H 1.752602 2.298320 0.000000 14 H 2.341497 1.742422 2.631290 0.000000 15 H 3.412487 2.943776 4.172223 2.270096 0.000000 16 H 4.194259 3.412463 4.267159 4.108018 3.002899 17 H 3.680587 4.668492 4.306423 4.833876 3.983417 18 H 3.051507 2.986657 2.504800 3.894033 4.112927 16 17 18 16 H 0.000000 17 H 2.429588 0.000000 18 H 2.449101 2.563799 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2766206 4.2153456 2.4034529 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.2850337825 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.2739333801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.776781 1.296600 0.028953 2 C 2 1.925 1.100 -1.494845 -0.056935 -0.151560 3 C 3 1.925 1.100 -0.680203 -1.248585 0.346388 4 C 4 1.925 1.100 0.680373 -1.248502 -0.346371 5 C 5 1.925 1.100 1.494858 -0.056728 0.151537 6 C 6 1.925 1.100 0.776598 1.296710 -0.028949 7 H 7 1.443 1.100 -1.149772 1.993806 -0.726804 8 H 8 1.443 1.100 -2.463890 -0.012962 0.354662 9 H 9 1.443 1.100 -0.531629 -1.187177 1.432482 10 H 10 1.443 1.100 1.224629 -2.177238 -0.151320 11 H 11 1.443 1.100 1.710613 -0.226676 1.213202 12 H 12 1.443 1.100 1.087380 1.714109 -0.991858 13 H 13 1.443 1.100 2.463877 -0.012620 -0.354723 14 H 14 1.443 1.100 1.149490 1.993952 0.726824 15 H 15 1.443 1.100 -1.087623 1.713931 0.991872 16 H 16 1.443 1.100 -1.710532 -0.226919 -1.213233 17 H 17 1.443 1.100 -1.224331 -2.177401 0.151365 18 H 18 1.443 1.100 0.531786 -1.187150 -1.432465 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00559 SCF Done: E(RwB97XD) = -235.858964045 A.U. after 9 cycles Convg = 0.2081D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.39D+01 1.40D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.13D+00 2.09D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.28D-02 2.71D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 9.75D-05 3.26D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 6.13D-07 1.61D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.92D-09 6.26D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.05D-11 5.31D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.64D-14 3.18D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.77D-16 1.86D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.54 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000475029 -0.000463392 0.006143072 2 6 0.000921684 0.000816406 -0.002379098 3 6 -0.000866415 -0.000196212 -0.001621303 4 6 0.000866458 -0.000195887 0.001621025 5 6 -0.000921878 0.000816218 0.002379637 6 6 -0.000474882 -0.000463410 -0.006143321 7 1 -0.000431196 0.000590728 0.001435714 8 1 -0.000111591 -0.000041506 -0.000569710 9 1 -0.000291125 -0.000077682 -0.000105487 10 1 0.000054889 0.000008829 0.000297454 11 1 -0.000513216 0.000356848 0.000322549 12 1 -0.000672602 -0.000994301 -0.001053584 13 1 0.000111645 -0.000041505 0.000569830 14 1 0.000431138 0.000590850 -0.001435773 15 1 0.000672738 -0.000994153 0.001053516 16 1 0.000513072 0.000356935 -0.000322474 17 1 -0.000054892 0.000008810 -0.000297514 18 1 0.000291146 -0.000077575 0.000105466 ------------------------------------------------------------------- Cartesian Forces: Max 0.006143321 RMS 0.001426576 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 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 2.62013 # 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 -0.776117 1.295925 0.036431 2 6 0 -1.493703 -0.055912 -0.154435 3 6 0 -0.681272 -1.248822 0.344381 4 6 0 0.681442 -1.248738 -0.344364 5 6 0 1.493716 -0.055704 0.154413 6 6 0 0.775934 1.296035 -0.036427 7 1 0 -1.156280 2.002927 -0.706657 8 1 0 -2.465599 -0.013518 0.346495 9 1 0 -0.535898 -1.188350 1.430968 10 1 0 1.225444 -2.177114 -0.146916 11 1 0 1.703226 -0.221463 1.218041 12 1 0 1.077840 1.700044 -1.008005 13 1 0 2.465587 -0.013175 -0.346554 14 1 0 1.155997 2.003074 0.706677 15 1 0 -1.078082 1.699869 1.008018 16 1 0 -1.703147 -0.221706 -1.218070 17 1 0 -1.225146 -2.177278 0.146960 18 1 0 0.536056 -1.188321 -1.430952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542343 0.000000 3 C 2.565066 1.527054 0.000000 4 C 2.957160 2.488003 1.526879 0.000000 5 C 2.644421 3.003341 2.488009 1.527055 0.000000 6 C 1.553761 2.644416 2.957154 2.565078 1.542345 7 H 1.093872 2.158153 3.450244 3.752573 3.464373 8 H 2.159891 1.094217 2.170208 3.450641 3.964196 9 H 2.859032 2.171015 1.097935 2.153454 2.651756 10 H 4.012713 3.448668 2.176847 1.093986 2.159432 11 H 3.137804 3.483023 2.739448 2.130832 1.096666 12 H 2.165945 3.228745 3.690424 3.048420 2.146350 13 H 3.516969 3.964179 3.450643 2.170206 1.094217 14 H 2.163875 3.464368 3.752551 3.450243 2.158152 15 H 1.094685 2.146346 3.048384 3.690412 3.228749 16 H 2.176318 1.096666 2.130833 2.739420 3.482987 17 H 3.503852 2.159434 1.093986 2.176847 3.448672 18 H 3.169620 2.651748 2.153451 1.097934 2.171017 6 7 8 9 10 6 C 0.000000 7 H 2.163876 0.000000 8 H 3.516972 2.624785 0.000000 9 H 3.169593 3.890831 2.506005 0.000000 10 H 3.503859 4.843414 4.306786 2.563142 0.000000 11 H 2.176318 4.102335 4.264028 2.448241 2.432273 12 H 1.094685 2.274608 4.162562 4.110420 3.974369 13 H 2.159893 4.160801 4.979650 3.680969 2.502087 14 H 1.093872 2.710007 4.160809 3.684060 4.267015 15 H 2.165946 1.743007 2.301849 2.968949 4.655222 16 H 3.137780 2.347254 1.752866 3.051930 3.680712 17 H 4.012711 4.267027 2.502079 1.761169 2.468148 18 H 2.859067 3.684111 3.680952 3.056087 1.761169 11 12 13 14 15 11 H 0.000000 12 H 3.006422 0.000000 13 H 1.752865 2.301842 0.000000 14 H 2.347237 1.743006 2.624802 0.000000 15 H 3.386930 2.951669 4.162568 2.274609 0.000000 16 H 4.187841 3.386907 4.263962 4.102317 3.006431 17 H 3.680732 4.655246 4.306786 4.843394 3.974332 18 H 3.051928 2.969018 2.505989 3.890860 4.110432 16 17 18 16 H 0.000000 17 H 2.432294 0.000000 18 H 2.448202 2.563136 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2783339 4.2187420 2.4052518 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.3410147071 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.3298977742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.776117 1.295925 0.036431 2 C 2 1.925 1.100 -1.493703 -0.055912 -0.154435 3 C 3 1.925 1.100 -0.681272 -1.248822 0.344381 4 C 4 1.925 1.100 0.681442 -1.248738 -0.344364 5 C 5 1.925 1.100 1.493716 -0.055704 0.154413 6 C 6 1.925 1.100 0.775934 1.296035 -0.036427 7 H 7 1.443 1.100 -1.156280 2.002927 -0.706657 8 H 8 1.443 1.100 -2.465599 -0.013518 0.346495 9 H 9 1.443 1.100 -0.535898 -1.188350 1.430968 10 H 10 1.443 1.100 1.225444 -2.177114 -0.146916 11 H 11 1.443 1.100 1.703226 -0.221463 1.218041 12 H 12 1.443 1.100 1.077840 1.700044 -1.008005 13 H 13 1.443 1.100 2.465587 -0.013175 -0.346554 14 H 14 1.443 1.100 1.155997 2.003074 0.706677 15 H 15 1.443 1.100 -1.078082 1.699869 1.008018 16 H 16 1.443 1.100 -1.703147 -0.221706 -1.218070 17 H 17 1.443 1.100 -1.225146 -2.177278 0.146960 18 H 18 1.443 1.100 0.536056 -1.188321 -1.430952 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00559 SCF Done: E(RwB97XD) = -235.859531394 A.U. after 9 cycles Convg = 0.2075D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.39D+01 1.46D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.13D+00 2.17D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.28D-02 2.80D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 9.87D-05 3.37D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 6.21D-07 1.62D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.95D-09 6.43D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.07D-11 5.36D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.71D-14 3.20D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.79D-16 1.88D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.57 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000560331 -0.000519441 0.006229190 2 6 0.000944591 0.000884382 -0.002382125 3 6 -0.000898053 -0.000198176 -0.001695492 4 6 0.000898101 -0.000197840 0.001695209 5 6 -0.000944797 0.000884194 0.002382674 6 6 -0.000560178 -0.000519483 -0.006229444 7 1 -0.000419580 0.000581872 0.001463563 8 1 -0.000108287 -0.000036132 -0.000572288 9 1 -0.000302830 -0.000085052 -0.000110978 10 1 0.000056602 0.000010807 0.000313716 11 1 -0.000517859 0.000373920 0.000321328 12 1 -0.000698638 -0.001012460 -0.001049979 13 1 0.000108338 -0.000036131 0.000572411 14 1 0.000419523 0.000581991 -0.001463624 15 1 0.000698778 -0.001012306 0.001049913 16 1 0.000517711 0.000374008 -0.000321253 17 1 -0.000056605 0.000010788 -0.000313778 18 1 0.000302853 -0.000084941 0.000110957 ------------------------------------------------------------------- Cartesian Forces: Max 0.006229444 RMS 0.001450356 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 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 2.74491 # 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 -0.775361 1.295195 0.043901 2 6 0 -1.492550 -0.054821 -0.157270 3 6 0 -0.682364 -1.249058 0.342312 4 6 0 0.682534 -1.248974 -0.342295 5 6 0 1.492563 -0.054614 0.157248 6 6 0 0.775178 1.295304 -0.043897 7 1 0 -1.162528 2.011786 -0.686387 8 1 0 -2.467234 -0.013988 0.338410 9 1 0 -0.540275 -1.189617 1.429397 10 1 0 1.226273 -2.176965 -0.142336 11 1 0 1.695880 -0.216079 1.222789 12 1 0 1.068056 1.685911 -1.023859 13 1 0 2.467223 -0.013646 -0.338468 14 1 0 1.162243 2.011935 0.686406 15 1 0 -1.068296 1.685738 1.023872 16 1 0 -1.695803 -0.216320 -1.222818 17 1 0 -1.225975 -2.177129 0.142379 18 1 0 0.540433 -1.189586 -1.429382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541873 0.000000 3 C 2.563380 1.527149 0.000000 4 C 2.957600 2.488217 1.526968 0.000000 5 C 2.641649 3.001636 2.488222 1.527150 0.000000 6 C 1.553023 2.641644 2.957594 2.563391 1.541875 7 H 1.093948 2.158645 3.452808 3.762341 3.468607 8 H 2.159428 1.094247 2.170524 3.451027 3.964147 9 H 2.854672 2.170737 1.097942 2.153527 2.653116 10 H 4.012121 3.449016 2.176876 1.093985 2.159869 11 H 3.127420 3.478024 2.738308 2.131486 1.096716 12 H 2.165862 3.215249 3.680277 3.037549 2.145844 13 H 3.517616 3.964130 3.451029 2.170522 1.094247 14 H 2.163525 3.468602 3.762320 3.452807 2.158644 15 H 1.094841 2.145841 3.037514 3.680265 3.215254 16 H 2.176343 1.096716 2.131488 2.738281 3.477989 17 H 3.502825 2.159871 1.093985 2.176875 3.449020 18 H 3.174274 2.653107 2.153525 1.097942 2.170739 6 7 8 9 10 6 C 0.000000 7 H 2.163526 0.000000 8 H 3.517619 2.618441 0.000000 9 H 3.174247 3.887509 2.507095 0.000000 10 H 3.502831 4.852628 4.307154 2.562400 0.000000 11 H 2.176342 4.096197 4.260809 2.447622 2.434989 12 H 1.094841 2.279383 4.152555 4.107780 3.965340 13 H 2.159430 4.171153 4.980666 3.681480 2.501674 14 H 1.093948 2.699837 4.171160 3.701424 4.270573 15 H 2.165864 1.743609 2.305636 2.951426 4.641719 16 H 3.127397 2.352998 1.753133 3.052343 3.681046 17 H 4.012119 4.270584 2.501666 1.761187 2.468720 18 H 2.854707 3.701473 3.681464 3.056231 1.761187 11 12 13 14 15 11 H 0.000000 12 H 3.009844 0.000000 13 H 1.753132 2.305628 0.000000 14 H 2.352982 1.743609 2.618457 0.000000 15 H 3.361122 2.959257 4.152561 2.279384 0.000000 16 H 4.181449 3.361099 4.260744 4.096180 3.009852 17 H 3.681065 4.641742 4.307155 4.852609 3.965303 18 H 3.052341 2.951494 2.507080 3.887537 4.107791 16 17 18 16 H 0.000000 17 H 2.435010 0.000000 18 H 2.447584 2.562395 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2801249 4.2222188 2.4071649 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.3993054386 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.3881713911 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.775361 1.295195 0.043901 2 C 2 1.925 1.100 -1.492550 -0.054821 -0.157270 3 C 3 1.925 1.100 -0.682364 -1.249058 0.342312 4 C 4 1.925 1.100 0.682534 -1.248974 -0.342295 5 C 5 1.925 1.100 1.492563 -0.054614 0.157248 6 C 6 1.925 1.100 0.775178 1.295304 -0.043897 7 H 7 1.443 1.100 -1.162528 2.011786 -0.686387 8 H 8 1.443 1.100 -2.467234 -0.013988 0.338410 9 H 9 1.443 1.100 -0.540275 -1.189617 1.429397 10 H 10 1.443 1.100 1.226273 -2.176965 -0.142336 11 H 11 1.443 1.100 1.695880 -0.216079 1.222789 12 H 12 1.443 1.100 1.068056 1.685911 -1.023859 13 H 13 1.443 1.100 2.467223 -0.013646 -0.338468 14 H 14 1.443 1.100 1.162243 2.011935 0.686406 15 H 15 1.443 1.100 -1.068296 1.685738 1.023872 16 H 16 1.443 1.100 -1.695803 -0.216320 -1.222818 17 H 17 1.443 1.100 -1.225975 -2.177129 0.142379 18 H 18 1.443 1.100 0.540433 -1.189586 -1.429382 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00559 SCF Done: E(RwB97XD) = -235.860105858 A.U. after 9 cycles Convg = 0.2068D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.39D+01 1.51D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.13D+00 2.24D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.29D-02 2.88D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.00D-04 3.48D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 6.29D-07 1.63D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.97D-09 6.58D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 28 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.08D-11 5.40D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.85D-14 3.12D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.86D-16 1.89D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 357 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.60 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000643910 -0.000572400 0.006288262 2 6 0.000963453 0.000949778 -0.002372292 3 6 -0.000926903 -0.000200662 -0.001766036 4 6 0.000926956 -0.000200316 0.001765749 5 6 -0.000963671 0.000949590 0.002372850 6 6 -0.000643750 -0.000572466 -0.006288520 7 1 -0.000405909 0.000569831 0.001485146 8 1 -0.000104441 -0.000030649 -0.000572134 9 1 -0.000313772 -0.000092852 -0.000116321 10 1 0.000058072 0.000012828 0.000329680 11 1 -0.000520206 0.000389783 0.000318358 12 1 -0.000721764 -0.001025932 -0.001040746 13 1 0.000104491 -0.000030647 0.000572258 14 1 0.000405852 0.000569946 -0.001485209 15 1 0.000721907 -0.001025773 0.001040681 16 1 0.000520055 0.000389870 -0.000318283 17 1 -0.000058075 0.000012808 -0.000329744 18 1 0.000313795 -0.000092737 0.000116300 ------------------------------------------------------------------- Cartesian Forces: Max 0.006288520 RMS 0.001468319 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 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 2.86969 # 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 -0.774514 1.294411 0.051363 2 6 0 -1.491387 -0.053664 -0.160063 3 6 0 -0.683479 -1.249295 0.340179 4 6 0 0.683649 -1.249211 -0.340162 5 6 0 1.491399 -0.053457 0.160042 6 6 0 0.774331 1.294520 -0.051359 7 1 0 -1.168519 2.020382 -0.666002 8 1 0 -2.468796 -0.014377 0.330411 9 1 0 -0.544765 -1.190985 1.427768 10 1 0 1.227114 -2.176790 -0.137571 11 1 0 1.688577 -0.210523 1.227445 12 1 0 1.058036 1.671720 -1.039417 13 1 0 2.468785 -0.014034 -0.330467 14 1 0 1.168234 2.020533 0.666020 15 1 0 -1.058273 1.671549 1.039429 16 1 0 -1.688502 -0.210763 -1.227472 17 1 0 -1.226816 -2.176954 0.137613 18 1 0 0.544923 -1.190953 -1.427753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541399 0.000000 3 C 2.561668 1.527249 0.000000 4 C 2.957963 2.488483 1.527057 0.000000 5 C 2.638735 2.999913 2.488489 1.527250 0.000000 6 C 1.552248 2.638729 2.957957 2.561679 1.541402 7 H 1.094024 2.159140 3.455207 3.771862 3.472510 8 H 2.159024 1.094275 2.170823 3.451434 3.964051 9 H 2.850345 2.170438 1.097949 2.153595 2.654631 10 H 4.011414 3.449408 2.176892 1.093984 2.160316 11 H 3.116859 3.473032 2.737323 2.132169 1.096767 12 H 2.165733 3.201526 3.669944 3.026708 2.145400 13 H 3.518069 3.964034 3.451436 2.170822 1.094275 14 H 2.163175 3.472504 3.771842 3.455207 2.159139 15 H 1.095001 2.145397 3.026674 3.669933 3.201530 16 H 2.176314 1.096767 2.132171 2.737297 3.472998 17 H 3.501770 2.160317 1.093983 2.176891 3.449412 18 H 3.178951 2.654623 2.153592 1.097949 2.170440 6 7 8 9 10 6 C 0.000000 7 H 2.163176 0.000000 8 H 3.518072 2.612241 0.000000 9 H 3.178926 3.884048 2.508086 0.000000 10 H 3.501776 4.861538 4.307527 2.561573 0.000000 11 H 2.176313 4.089631 4.257569 2.447295 2.437708 12 H 1.095000 2.284414 4.142209 4.105004 3.956380 13 H 2.159025 4.181079 4.981613 3.682131 2.501293 14 H 1.094024 2.689740 4.181086 3.718665 4.273961 15 H 2.165735 1.744229 2.309681 2.934042 4.627963 16 H 3.116836 2.358737 1.753404 3.052749 3.681571 17 H 4.011413 4.273971 2.501285 1.761201 2.469312 18 H 2.850380 3.718713 3.682115 3.056374 1.761201 11 12 13 14 15 11 H 0.000000 12 H 3.013152 0.000000 13 H 1.753403 2.309674 0.000000 14 H 2.358721 1.744228 2.612257 0.000000 15 H 3.335076 2.966540 4.142215 2.284416 0.000000 16 H 4.175079 3.335053 4.257506 4.089613 3.013159 17 H 3.681590 4.627985 4.307528 4.861520 3.956344 18 H 3.052747 2.934108 2.508071 3.884076 4.105014 16 17 18 16 H 0.000000 17 H 2.437729 0.000000 18 H 2.447259 2.561568 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2819852 4.2257735 2.4091864 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.4597758520 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.4486241603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.774514 1.294411 0.051363 2 C 2 1.925 1.100 -1.491387 -0.053664 -0.160063 3 C 3 1.925 1.100 -0.683479 -1.249295 0.340179 4 C 4 1.925 1.100 0.683649 -1.249211 -0.340162 5 C 5 1.925 1.100 1.491399 -0.053457 0.160042 6 C 6 1.925 1.100 0.774331 1.294520 -0.051359 7 H 7 1.443 1.100 -1.168519 2.020382 -0.666002 8 H 8 1.443 1.100 -2.468796 -0.014377 0.330411 9 H 9 1.443 1.100 -0.544765 -1.190985 1.427768 10 H 10 1.443 1.100 1.227114 -2.176790 -0.137571 11 H 11 1.443 1.100 1.688577 -0.210523 1.227445 12 H 12 1.443 1.100 1.058036 1.671720 -1.039417 13 H 13 1.443 1.100 2.468785 -0.014034 -0.330467 14 H 14 1.443 1.100 1.168234 2.020533 0.666020 15 H 15 1.443 1.100 -1.058273 1.671549 1.039429 16 H 16 1.443 1.100 -1.688502 -0.210763 -1.227472 17 H 17 1.443 1.100 -1.226816 -2.176954 0.137613 18 H 18 1.443 1.100 0.544923 -1.190953 -1.427753 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00559 SCF Done: E(RwB97XD) = -235.860685072 A.U. after 9 cycles Convg = 0.2059D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.40D+01 1.56D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.13D+00 2.32D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.29D-02 2.96D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.01D-04 3.59D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 6.38D-07 1.64D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.00D-09 6.72D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 28 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D-11 5.44D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.95D-14 3.16D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.89D-16 2.00D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 357 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.63 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000724613 -0.000621390 0.006320446 2 6 0.000978079 0.001011816 -0.002349930 3 6 -0.000952744 -0.000203793 -0.001832432 4 6 0.000952802 -0.000203438 0.001832143 5 6 -0.000978307 0.001011629 0.002350494 6 6 -0.000724449 -0.000621480 -0.006320707 7 1 -0.000390452 0.000554826 0.001500385 8 1 -0.000100107 -0.000025111 -0.000569260 9 1 -0.000323880 -0.000101061 -0.000121488 10 1 0.000059278 0.000014877 0.000345252 11 1 -0.000520240 0.000404261 0.000313696 12 1 -0.000741747 -0.001034693 -0.001026000 13 1 0.000100155 -0.000025110 0.000569385 14 1 0.000390396 0.000554936 -0.001500448 15 1 0.000741892 -0.001034529 0.001025936 16 1 0.000520087 0.000404346 -0.000313621 17 1 -0.000059281 0.000014856 -0.000345317 18 1 0.000323905 -0.000100942 0.000121467 ------------------------------------------------------------------- Cartesian Forces: Max 0.006320707 RMS 0.001480443 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 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 2.99447 # 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 -0.773577 1.293576 0.058814 2 6 0 -1.490214 -0.052440 -0.162811 3 6 0 -0.684619 -1.249536 0.337979 4 6 0 0.684789 -1.249451 -0.337962 5 6 0 1.490226 -0.052234 0.162791 6 6 0 0.773395 1.293685 -0.058811 7 1 0 -1.174258 2.028714 -0.645513 8 1 0 -2.470284 -0.014686 0.322503 9 1 0 -0.549372 -1.192466 1.426078 10 1 0 1.227969 -2.176589 -0.132610 11 1 0 1.681319 -0.204796 1.232004 12 1 0 1.047787 1.657483 -1.054671 13 1 0 2.470275 -0.014343 -0.322558 14 1 0 1.173973 2.028866 0.645530 15 1 0 -1.048022 1.657315 1.054682 16 1 0 -1.681247 -0.205035 -1.232030 17 1 0 -1.227671 -2.176754 0.132651 18 1 0 0.549531 -1.192432 -1.426062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540923 0.000000 3 C 2.559934 1.527354 0.000000 4 C 2.958251 2.488805 1.527145 0.000000 5 C 2.635682 2.998172 2.488810 1.527355 0.000000 6 C 1.551438 2.635677 2.958246 2.559945 1.540925 7 H 1.094098 2.159637 3.457444 3.781139 3.476086 8 H 2.158679 1.094301 2.171105 3.451861 3.963907 9 H 2.846064 2.170117 1.097956 2.153657 2.656310 10 H 4.010595 3.449846 2.176895 1.093983 2.160770 11 H 3.106124 3.468046 2.736499 2.132879 1.096818 12 H 2.165560 3.187586 3.659435 3.015910 2.145017 13 H 3.518334 3.963892 3.451863 2.171103 1.094301 14 H 2.162831 3.476081 3.781120 3.457444 2.159636 15 H 1.095161 2.145014 3.015876 3.659424 3.187590 16 H 2.176230 1.096818 2.132880 2.736474 3.468013 17 H 3.500691 2.160772 1.093983 2.176894 3.449849 18 H 3.183663 2.656302 2.153654 1.097956 2.170119 6 7 8 9 10 6 C 0.000000 7 H 2.162831 0.000000 8 H 3.518336 2.606189 0.000000 9 H 3.183638 3.880460 2.508973 0.000000 10 H 3.500698 4.870147 4.307903 2.560653 0.000000 11 H 2.176229 4.082641 4.254309 2.447272 2.440423 12 H 1.095161 2.289696 4.131536 4.102102 3.947502 13 H 2.158680 4.190585 4.982492 3.682929 2.500942 14 H 1.094098 2.679735 4.190592 3.735793 4.277180 15 H 2.165561 1.744860 2.313979 2.916820 4.613959 16 H 3.106102 2.364460 1.753679 3.053146 3.682294 17 H 4.010595 4.277189 2.500934 1.761211 2.469925 18 H 2.846097 3.735838 3.682914 3.056516 1.761211 11 12 13 14 15 11 H 0.000000 12 H 3.016344 0.000000 13 H 1.753678 2.313972 0.000000 14 H 2.364444 1.744859 2.606203 0.000000 15 H 3.308807 2.973515 4.131543 2.289698 0.000000 16 H 4.168731 3.308785 4.254249 4.082624 3.016351 17 H 3.682312 4.613981 4.307904 4.870131 3.947467 18 H 3.053144 2.916884 2.508959 3.880488 4.102113 16 17 18 16 H 0.000000 17 H 2.440443 0.000000 18 H 2.447237 2.560649 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2839064 4.2294028 2.4113097 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.5222885617 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.5111187543 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.773577 1.293576 0.058814 2 C 2 1.925 1.100 -1.490214 -0.052440 -0.162811 3 C 3 1.925 1.100 -0.684619 -1.249536 0.337979 4 C 4 1.925 1.100 0.684789 -1.249451 -0.337962 5 C 5 1.925 1.100 1.490226 -0.052234 0.162791 6 C 6 1.925 1.100 0.773395 1.293685 -0.058811 7 H 7 1.443 1.100 -1.174258 2.028714 -0.645513 8 H 8 1.443 1.100 -2.470284 -0.014686 0.322503 9 H 9 1.443 1.100 -0.549372 -1.192466 1.426078 10 H 10 1.443 1.100 1.227969 -2.176589 -0.132610 11 H 11 1.443 1.100 1.681319 -0.204796 1.232004 12 H 12 1.443 1.100 1.047787 1.657483 -1.054671 13 H 13 1.443 1.100 2.470275 -0.014343 -0.322558 14 H 14 1.443 1.100 1.173973 2.028866 0.645530 15 H 15 1.443 1.100 -1.048022 1.657315 1.054682 16 H 16 1.443 1.100 -1.681247 -0.205035 -1.232030 17 H 17 1.443 1.100 -1.227671 -2.176754 0.132651 18 H 18 1.443 1.100 0.549531 -1.192432 -1.426062 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00560 SCF Done: E(RwB97XD) = -235.861266675 A.U. after 9 cycles Convg = 0.2049D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.40D+01 1.62D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.13D+00 2.38D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.30D-02 3.03D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.03D-04 3.70D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 6.47D-07 1.66D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.03D-09 6.85D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.12D-11 5.49D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 5.05D-14 3.19D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.91D-16 2.13D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 358 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.66 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000801318 -0.000665673 0.006325946 2 6 0.000988313 0.001069761 -0.002315426 3 6 -0.000975376 -0.000207677 -0.001894186 4 6 0.000975440 -0.000207316 0.001893896 5 6 -0.000988551 0.001069574 0.002315994 6 6 -0.000801149 -0.000665785 -0.006326208 7 1 -0.000373451 0.000537081 0.001509144 8 1 -0.000095351 -0.000019587 -0.000563718 9 1 -0.000333092 -0.000109634 -0.000126454 10 1 0.000060200 0.000016936 0.000360329 11 1 -0.000517991 0.000417207 0.000307404 12 1 -0.000758370 -0.001038675 -0.001006167 13 1 0.000095397 -0.000019586 0.000563844 14 1 0.000373396 0.000537186 -0.001509209 15 1 0.000758517 -0.001038507 0.001006105 16 1 0.000517835 0.000417291 -0.000307330 17 1 -0.000060203 0.000016915 -0.000360396 18 1 0.000333117 -0.000109512 0.000126433 ------------------------------------------------------------------- Cartesian Forces: Max 0.006326208 RMS 0.001486714 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 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 3.11925 # 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 -0.772554 1.292692 0.066254 2 6 0 -1.489031 -0.051151 -0.165511 3 6 0 -0.685783 -1.249781 0.335708 4 6 0 0.685953 -1.249697 -0.335692 5 6 0 1.489044 -0.050944 0.165492 6 6 0 0.772371 1.292802 -0.066251 7 1 0 -1.179750 2.036779 -0.624929 8 1 0 -2.471701 -0.014917 0.314691 9 1 0 -0.554101 -1.194069 1.424322 10 1 0 1.228836 -2.176361 -0.127441 11 1 0 1.674109 -0.198897 1.236464 12 1 0 1.037320 1.643211 -1.069618 13 1 0 2.471692 -0.014575 -0.314744 14 1 0 1.179463 2.036933 0.624945 15 1 0 -1.037553 1.643045 1.069628 16 1 0 -1.674039 -0.199135 -1.236489 17 1 0 -1.228538 -2.176527 0.127481 18 1 0 0.554260 -1.194033 -1.424307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540445 0.000000 3 C 2.558185 1.527463 0.000000 4 C 2.958470 2.489183 1.527232 0.000000 5 C 2.632495 2.996413 2.489187 1.527464 0.000000 6 C 1.550597 2.632490 2.958465 2.558195 1.540447 7 H 1.094170 2.160132 3.459524 3.790175 3.479341 8 H 2.158394 1.094325 2.171368 3.452312 3.963718 9 H 2.841839 2.169776 1.097963 2.153713 2.658162 10 H 4.009665 3.450329 2.176883 1.093983 2.161230 11 H 3.095220 3.463065 2.735838 2.133614 1.096868 12 H 2.165343 3.173440 3.648758 3.005166 2.144694 13 H 3.518414 3.963703 3.452314 2.171366 1.094325 14 H 2.162499 3.479336 3.790157 3.459524 2.160132 15 H 1.095322 2.144691 3.005133 3.648746 3.173445 16 H 2.176089 1.096868 2.133615 2.735813 3.463034 17 H 3.499593 2.161232 1.093983 2.176883 3.450332 18 H 3.188419 2.658155 2.153710 1.097963 2.169777 6 7 8 9 10 6 C 0.000000 7 H 2.162499 0.000000 8 H 3.518416 2.600285 0.000000 9 H 3.188395 3.876757 2.509755 0.000000 10 H 3.499599 4.878456 4.308282 2.559635 0.000000 11 H 2.176089 4.075235 4.251030 2.447566 2.443127 12 H 1.095322 2.295222 4.120550 4.099087 3.938719 13 H 2.158396 4.199678 4.983305 3.683881 2.500619 14 H 1.094170 2.669845 4.199684 3.752815 4.280230 15 H 2.165345 1.745500 2.318523 2.899784 4.599713 16 H 3.095199 2.370156 1.753956 3.053534 3.683218 17 H 4.009664 4.280239 2.500612 1.761217 2.470561 18 H 2.841872 3.752858 3.683866 3.056657 1.761216 11 12 13 14 15 11 H 0.000000 12 H 3.019417 0.000000 13 H 1.753955 2.318515 0.000000 14 H 2.370140 1.745499 2.600298 0.000000 15 H 3.282331 2.980179 4.120557 2.295224 0.000000 16 H 4.162402 3.282309 4.250972 4.075219 3.019423 17 H 3.683235 4.599734 4.308283 4.878440 3.938685 18 H 3.053532 2.899846 2.509741 3.876784 4.099097 16 17 18 16 H 0.000000 17 H 2.443146 0.000000 18 H 2.447532 2.559631 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2858792 4.2331032 2.4135279 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.5866918863 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.5755035504 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.772554 1.292692 0.066254 2 C 2 1.925 1.100 -1.489031 -0.051151 -0.165511 3 C 3 1.925 1.100 -0.685783 -1.249781 0.335708 4 C 4 1.925 1.100 0.685953 -1.249697 -0.335692 5 C 5 1.925 1.100 1.489044 -0.050944 0.165492 6 C 6 1.925 1.100 0.772371 1.292802 -0.066251 7 H 7 1.443 1.100 -1.179750 2.036779 -0.624929 8 H 8 1.443 1.100 -2.471701 -0.014917 0.314691 9 H 9 1.443 1.100 -0.554101 -1.194069 1.424322 10 H 10 1.443 1.100 1.228836 -2.176361 -0.127441 11 H 11 1.443 1.100 1.674109 -0.198897 1.236464 12 H 12 1.443 1.100 1.037320 1.643211 -1.069618 13 H 13 1.443 1.100 2.471692 -0.014575 -0.314744 14 H 14 1.443 1.100 1.179463 2.036933 0.624945 15 H 15 1.443 1.100 -1.037553 1.643045 1.069628 16 H 16 1.443 1.100 -1.674039 -0.199135 -1.236489 17 H 17 1.443 1.100 -1.228538 -2.176527 0.127481 18 H 18 1.443 1.100 0.554260 -1.194033 -1.424307 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00560 SCF Done: E(RwB97XD) = -235.861848333 A.U. after 9 cycles Convg = 0.2037D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.40D+01 1.66D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.13D+00 2.45D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.30D-02 3.10D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.04D-04 3.80D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 6.56D-07 1.72D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.06D-09 6.98D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.14D-11 5.54D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 5.16D-14 3.28D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.94D-16 2.24D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 358 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.69 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000872943 -0.000704677 0.006305180 2 6 0.000994047 0.001122918 -0.002269259 3 6 -0.000994619 -0.000212383 -0.001950805 4 6 0.000994688 -0.000212016 0.001950514 5 6 -0.000994294 0.001122732 0.002269830 6 6 -0.000872770 -0.000704812 -0.006305442 7 1 -0.000355076 0.000516787 0.001511285 8 1 -0.000090246 -0.000014144 -0.000555600 9 1 -0.000341341 -0.000118493 -0.000131193 10 1 0.000060818 0.000018988 0.000374800 11 1 -0.000513536 0.000428512 0.000299582 12 1 -0.000771465 -0.001037760 -0.000981869 13 1 0.000090291 -0.000014142 0.000555726 14 1 0.000355022 0.000516887 -0.001511352 15 1 0.000771612 -0.001037588 0.000981808 16 1 0.000513378 0.000428594 -0.000299510 17 1 -0.000060821 0.000018968 -0.000374868 18 1 0.000341368 -0.000118369 0.000131173 ------------------------------------------------------------------- Cartesian Forces: Max 0.006305442 RMS 0.001487163 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= -0.0000245128 Current lowest Hessian eigenvalue = 0.0001172689 Pt 26 Step number 1 out of a maximum of 40 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 3.24404 # 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 -0.771445 1.291764 0.073681 2 6 0 -1.487841 -0.049797 -0.168161 3 6 0 -0.686972 -1.250034 0.333365 4 6 0 0.687142 -1.249948 -0.333350 5 6 0 1.487853 -0.049590 0.168142 6 6 0 0.771263 1.291873 -0.073678 7 1 0 -1.184997 2.044576 -0.604263 8 1 0 -2.473047 -0.015073 0.306979 9 1 0 -0.558958 -1.195804 1.422498 10 1 0 1.229714 -2.176106 -0.122052 11 1 0 1.666949 -0.192828 1.240821 12 1 0 1.026642 1.628916 -1.084253 13 1 0 2.473039 -0.014731 -0.307030 14 1 0 1.184710 2.044731 0.604278 15 1 0 -1.026873 1.628752 1.084262 16 1 0 -1.666881 -0.193065 -1.240845 17 1 0 -1.229416 -2.176272 0.122092 18 1 0 0.559117 -1.195767 -1.422484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539966 0.000000 3 C 2.556425 1.527576 0.000000 4 C 2.958623 2.489619 1.527318 0.000000 5 C 2.629178 2.994637 2.489623 1.527577 0.000000 6 C 1.549729 2.629173 2.958618 2.556435 1.539968 7 H 1.094239 2.160624 3.461449 3.798972 3.482279 8 H 2.158171 1.094347 2.171610 3.452786 3.963482 9 H 2.837684 2.169413 1.097970 2.153764 2.660197 10 H 4.008625 3.450858 2.176856 1.093983 2.161694 11 H 3.084152 3.458090 2.735344 2.134371 1.096919 12 H 2.165086 3.159102 3.637921 2.994491 2.144433 13 H 3.518315 3.963468 3.452788 2.171608 1.094347 14 H 2.162183 3.482274 3.798955 3.461449 2.160623 15 H 1.095481 2.144430 2.994459 3.637910 3.159106 16 H 2.175891 1.096920 2.134372 2.735320 3.458059 17 H 3.498479 2.161695 1.093983 2.176855 3.450861 18 H 3.193229 2.660190 2.153761 1.097970 2.169415 6 7 8 9 10 6 C 0.000000 7 H 2.162183 0.000000 8 H 3.518317 2.594530 0.000000 9 H 3.193206 3.872951 2.510428 0.000000 10 H 3.498485 4.886463 4.308663 2.558510 0.000000 11 H 2.175890 4.067420 4.247732 2.448189 2.445811 12 H 1.095480 2.300981 4.109264 4.095970 3.930046 13 H 2.158172 4.208363 4.984052 3.684997 2.500324 14 H 1.094239 2.660091 4.208369 3.769738 4.283112 15 H 2.165088 1.746146 2.323305 2.882961 4.585229 16 H 3.084131 2.375812 1.754236 3.053912 3.684347 17 H 4.008624 4.283120 2.500316 1.761218 2.471220 18 H 2.837716 3.769780 3.684983 3.056798 1.761217 11 12 13 14 15 11 H 0.000000 12 H 3.022368 0.000000 13 H 1.754235 2.323298 0.000000 14 H 2.375797 1.746146 2.594543 0.000000 15 H 3.255663 2.986533 4.109271 2.300983 0.000000 16 H 4.156091 3.255642 4.247676 4.067405 3.022374 17 H 3.684364 4.585250 4.308663 4.886448 3.930013 18 H 3.053910 2.883022 2.510414 3.872978 4.095979 16 17 18 16 H 0.000000 17 H 2.445830 0.000000 18 H 2.448157 2.558506 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2878936 4.2368707 2.4158337 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.6528191347 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.6416119175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.771445 1.291764 0.073681 2 C 2 1.925 1.100 -1.487841 -0.049797 -0.168161 3 C 3 1.925 1.100 -0.686972 -1.250034 0.333365 4 C 4 1.925 1.100 0.687142 -1.249948 -0.333350 5 C 5 1.925 1.100 1.487853 -0.049590 0.168142 6 C 6 1.925 1.100 0.771263 1.291873 -0.073678 7 H 7 1.443 1.100 -1.184997 2.044576 -0.604263 8 H 8 1.443 1.100 -2.473047 -0.015073 0.306979 9 H 9 1.443 1.100 -0.558958 -1.195804 1.422498 10 H 10 1.443 1.100 1.229714 -2.176106 -0.122052 11 H 11 1.443 1.100 1.666949 -0.192828 1.240821 12 H 12 1.443 1.100 1.026642 1.628916 -1.084253 13 H 13 1.443 1.100 2.473039 -0.014731 -0.307030 14 H 14 1.443 1.100 1.184710 2.044731 0.604278 15 H 15 1.443 1.100 -1.026873 1.628752 1.084262 16 H 16 1.443 1.100 -1.666881 -0.193065 -1.240845 17 H 17 1.443 1.100 -1.229416 -2.176272 0.122092 18 H 18 1.443 1.100 0.559117 -1.195767 -1.422484 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00560 SCF Done: E(RwB97XD) = -235.862427742 A.U. after 8 cycles Convg = 0.9955D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.41D+01 1.71D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.14D+00 2.51D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.30D-02 3.17D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.05D-04 3.91D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 6.66D-07 1.77D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.09D-09 7.11D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.17D-11 5.60D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 5.28D-14 3.40D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.98D-16 2.34D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 358 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.72 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000938606 -0.000738119 0.006258607 2 6 0.000995233 0.001170642 -0.002211968 3 6 -0.001010298 -0.000217912 -0.002001788 4 6 0.001010371 -0.000217542 0.002001498 5 6 -0.000995488 0.001170456 0.002212539 6 6 -0.000938431 -0.000738276 -0.006258870 7 1 -0.000335543 0.000494280 0.001506874 8 1 -0.000084882 -0.000008849 -0.000545034 9 1 -0.000348561 -0.000127543 -0.000135680 10 1 0.000061119 0.000021008 0.000388535 11 1 -0.000506990 0.000438080 0.000290315 12 1 -0.000780856 -0.001031829 -0.000953604 13 1 0.000084924 -0.000008848 0.000545160 14 1 0.000335492 0.000494374 -0.001506943 15 1 0.000781002 -0.001031653 0.000953546 16 1 0.000506831 0.000438160 -0.000290244 17 1 -0.000061121 0.000020987 -0.000388603 18 1 0.000348590 -0.000127417 0.000135659 ------------------------------------------------------------------- Cartesian Forces: Max 0.006258870 RMS 0.001481835 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 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 3.36882 # 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 -0.770253 1.290792 0.081094 2 6 0 -1.486642 -0.048378 -0.170756 3 6 0 -0.688187 -1.250295 0.330947 4 6 0 0.688357 -1.250209 -0.330931 5 6 0 1.486654 -0.048172 0.170738 6 6 0 0.770071 1.290901 -0.081092 7 1 0 -1.190003 2.052102 -0.583526 8 1 0 -2.474323 -0.015156 0.299372 9 1 0 -0.563947 -1.197683 1.420602 10 1 0 1.230603 -2.175824 -0.116432 11 1 0 1.659841 -0.186588 1.245072 12 1 0 1.015762 1.614612 -1.098574 13 1 0 2.474315 -0.014814 -0.299421 14 1 0 1.189715 2.052259 0.583540 15 1 0 -1.015991 1.614450 1.098582 16 1 0 -1.659775 -0.186823 -1.245095 17 1 0 -1.230305 -2.175990 0.116471 18 1 0 0.564107 -1.197644 -1.420588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539487 0.000000 3 C 2.554660 1.527691 0.000000 4 C 2.958716 2.490116 1.527402 0.000000 5 C 2.625736 2.992843 2.490120 1.527692 0.000000 6 C 1.548839 2.625731 2.958711 2.554670 1.539489 7 H 1.094305 2.161109 3.463222 3.807533 3.484904 8 H 2.158009 1.094367 2.171830 3.453286 3.963203 9 H 2.833611 2.169030 1.097977 2.153809 2.662423 10 H 4.007476 3.451434 2.176811 1.093985 2.162159 11 H 3.072923 3.453119 2.735020 2.135148 1.096971 12 H 2.164792 3.144584 3.626936 2.983901 2.144235 13 H 3.518042 3.963189 3.453288 2.171829 1.094367 14 H 2.161888 3.484900 3.807517 3.463223 2.161108 15 H 1.095638 2.144232 2.983871 3.626925 3.144589 16 H 2.175632 1.096971 2.135149 2.734998 3.453089 17 H 3.497353 2.162161 1.093985 2.176810 3.451437 18 H 3.198105 2.662416 2.153807 1.097977 2.169031 6 7 8 9 10 6 C 0.000000 7 H 2.161888 0.000000 8 H 3.518044 2.588927 0.000000 9 H 3.198083 3.869054 2.510989 0.000000 10 H 3.497359 4.894167 4.309043 2.557273 0.000000 11 H 2.175632 4.059201 4.244414 2.449154 2.448469 12 H 1.095638 2.306962 4.097694 4.092765 3.921500 13 H 2.158010 4.216644 4.984734 3.686285 2.500054 14 H 1.094305 2.650491 4.216650 3.786571 4.285827 15 H 2.164794 1.746799 2.328323 2.866379 4.570516 16 H 3.072902 2.381417 1.754519 3.054279 3.685687 17 H 4.007476 4.285835 2.500047 1.761215 2.471904 18 H 2.833642 3.786611 3.686271 3.056937 1.761214 11 12 13 14 15 11 H 0.000000 12 H 3.025199 0.000000 13 H 1.754518 2.328315 0.000000 14 H 2.381402 1.746798 2.588940 0.000000 15 H 3.228819 2.992577 4.097701 2.306964 0.000000 16 H 4.149793 3.228798 4.244360 4.059186 3.025205 17 H 3.685703 4.570537 4.309044 4.894153 3.921467 18 H 3.054277 2.866438 2.510976 3.869080 4.092774 16 17 18 16 H 0.000000 17 H 2.448487 0.000000 18 H 2.449124 2.557269 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2899394 4.2407008 2.4182196 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.7204918590 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.7092654710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.770253 1.290792 0.081094 2 C 2 1.925 1.100 -1.486642 -0.048378 -0.170756 3 C 3 1.925 1.100 -0.688187 -1.250295 0.330947 4 C 4 1.925 1.100 0.688357 -1.250209 -0.330931 5 C 5 1.925 1.100 1.486654 -0.048172 0.170738 6 C 6 1.925 1.100 0.770071 1.290901 -0.081092 7 H 7 1.443 1.100 -1.190003 2.052102 -0.583526 8 H 8 1.443 1.100 -2.474323 -0.015156 0.299372 9 H 9 1.443 1.100 -0.563947 -1.197683 1.420602 10 H 10 1.443 1.100 1.230603 -2.175824 -0.116432 11 H 11 1.443 1.100 1.659841 -0.186588 1.245072 12 H 12 1.443 1.100 1.015762 1.614612 -1.098574 13 H 13 1.443 1.100 2.474315 -0.014814 -0.299421 14 H 14 1.443 1.100 1.189715 2.052259 0.583540 15 H 15 1.443 1.100 -1.015991 1.614450 1.098582 16 H 16 1.443 1.100 -1.659775 -0.186823 -1.245095 17 H 17 1.443 1.100 -1.230305 -2.175990 0.116471 18 H 18 1.443 1.100 0.564107 -1.197644 -1.420588 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00560 SCF Done: E(RwB97XD) = -235.863002651 A.U. after 8 cycles Convg = 0.9843D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.41D+01 1.76D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.14D+00 2.57D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.31D-02 3.23D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.07D-04 4.01D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 6.76D-07 1.83D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.12D-09 7.22D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.19D-11 5.67D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 5.41D-14 3.53D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.02D-16 2.44D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 358 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.75 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000997603 -0.000765644 0.006187053 2 6 0.000991801 0.001212391 -0.002144202 3 6 -0.001022264 -0.000224276 -0.002046611 4 6 0.001022342 -0.000223905 0.002046323 5 6 -0.000992062 0.001212205 0.002144772 6 6 -0.000997424 -0.000765825 -0.006187315 7 1 -0.000315089 0.000469838 0.001495960 8 1 -0.000079307 -0.000003761 -0.000532189 9 1 -0.000354679 -0.000136675 -0.000139878 10 1 0.000061064 0.000023020 0.000401381 11 1 -0.000498423 0.000445791 0.000279731 12 1 -0.000786443 -0.001020915 -0.000921699 13 1 0.000079347 -0.000003760 0.000532314 14 1 0.000315041 0.000469926 -0.001496030 15 1 0.000786587 -0.001020735 0.000921644 16 1 0.000498264 0.000445870 -0.000279661 17 1 -0.000061067 0.000023000 -0.000401450 18 1 0.000354710 -0.000136547 0.000139857 ------------------------------------------------------------------- Cartesian Forces: Max 0.006187315 RMS 0.001470840 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 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 3.49360 # 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 -0.768981 1.289781 0.088492 2 6 0 -1.485437 -0.046896 -0.173295 3 6 0 -0.689428 -1.250567 0.328449 4 6 0 0.689599 -1.250481 -0.328434 5 6 0 1.485448 -0.046690 0.173278 6 6 0 0.768799 1.289889 -0.088490 7 1 0 -1.194771 2.059357 -0.562729 8 1 0 -2.475531 -0.015169 0.291875 9 1 0 -0.569074 -1.199714 1.418631 10 1 0 1.231501 -2.175512 -0.110568 11 1 0 1.652787 -0.180176 1.249213 12 1 0 1.004689 1.600313 -1.112579 13 1 0 2.475524 -0.014827 -0.291922 14 1 0 1.194482 2.059515 0.562743 15 1 0 -1.004916 1.600154 1.112586 16 1 0 -1.652724 -0.180411 -1.249235 17 1 0 -1.231203 -2.175678 0.110605 18 1 0 0.569234 -1.199674 -1.418617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539008 0.000000 3 C 2.552895 1.527809 0.000000 4 C 2.958752 2.490675 1.527486 0.000000 5 C 2.622173 2.991031 2.490680 1.527810 0.000000 6 C 1.547931 2.622168 2.958747 2.552905 1.539010 7 H 1.094365 2.161585 3.464848 3.815858 3.487221 8 H 2.157909 1.094384 2.172028 3.453813 3.962879 9 H 2.829632 2.168626 1.097983 2.153850 2.664851 10 H 4.006221 3.452056 2.176747 1.093987 2.162624 11 H 3.061536 3.448150 2.734871 2.135943 1.097022 12 H 2.164465 3.129901 3.615815 2.973415 2.144103 13 H 3.517602 3.962866 3.453815 2.172027 1.094384 14 H 2.161617 3.487217 3.815843 3.464849 2.161584 15 H 1.095795 2.144100 2.973385 3.615805 3.129906 16 H 2.175311 1.097022 2.135945 2.734849 3.448122 17 H 3.496219 2.162625 1.093986 2.176747 3.452059 18 H 3.203058 2.664844 2.153848 1.097983 2.168627 6 7 8 9 10 6 C 0.000000 7 H 2.161617 0.000000 8 H 3.517603 2.583477 0.000000 9 H 3.203036 3.865078 2.511434 0.000000 10 H 3.496225 4.901567 4.309423 2.555914 0.000000 11 H 2.175311 4.050584 4.241077 2.450475 2.451092 12 H 1.095795 2.313154 4.085855 4.089488 3.913097 13 H 2.157910 4.224528 4.985354 3.687753 2.499809 14 H 1.094365 2.641063 4.224533 3.803321 4.288377 15 H 2.164467 1.747454 2.333569 2.850068 4.555582 16 H 3.061516 2.386958 1.754804 3.054633 3.687241 17 H 4.006221 4.288384 2.499802 1.761207 2.472616 18 H 2.829662 3.803359 3.687740 3.057077 1.761207 11 12 13 14 15 11 H 0.000000 12 H 3.027910 0.000000 13 H 1.754803 2.333561 0.000000 14 H 2.386944 1.747453 2.583489 0.000000 15 H 3.201817 2.998312 4.085862 2.313156 0.000000 16 H 4.143506 3.201796 4.241025 4.050569 3.027914 17 H 3.687256 4.555602 4.309423 4.901555 3.913066 18 H 3.054632 2.850124 2.511422 3.865104 4.089496 16 17 18 16 H 0.000000 17 H 2.451110 0.000000 18 H 2.450446 2.555910 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2920060 4.2445894 2.4206779 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.7895259235 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.7782801415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.768981 1.289781 0.088492 2 C 2 1.925 1.100 -1.485437 -0.046896 -0.173295 3 C 3 1.925 1.100 -0.689428 -1.250567 0.328449 4 C 4 1.925 1.100 0.689599 -1.250481 -0.328434 5 C 5 1.925 1.100 1.485448 -0.046690 0.173278 6 C 6 1.925 1.100 0.768799 1.289889 -0.088490 7 H 7 1.443 1.100 -1.194771 2.059357 -0.562729 8 H 8 1.443 1.100 -2.475531 -0.015169 0.291875 9 H 9 1.443 1.100 -0.569074 -1.199714 1.418631 10 H 10 1.443 1.100 1.231501 -2.175512 -0.110568 11 H 11 1.443 1.100 1.652787 -0.180176 1.249213 12 H 12 1.443 1.100 1.004689 1.600313 -1.112579 13 H 13 1.443 1.100 2.475524 -0.014827 -0.291922 14 H 14 1.443 1.100 1.194482 2.059515 0.562743 15 H 15 1.443 1.100 -1.004916 1.600154 1.112586 16 H 16 1.443 1.100 -1.652724 -0.180411 -1.249235 17 H 17 1.443 1.100 -1.231203 -2.175678 0.110605 18 H 18 1.443 1.100 0.569234 -1.199674 -1.418617 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00560 SCF Done: E(RwB97XD) = -235.863570852 A.U. after 8 cycles Convg = 0.9718D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.41D+01 1.80D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.14D+00 2.63D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.31D-02 3.29D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.08D-04 4.12D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 6.87D-07 1.88D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.15D-09 7.34D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.21D-11 5.75D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 5.52D-14 3.66D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.06D-16 2.53D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 358 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.77 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001049403 -0.000786942 0.006091334 2 6 0.000983788 0.001247612 -0.002066702 3 6 -0.001030331 -0.000231332 -0.002084716 4 6 0.001030413 -0.000230962 0.002084430 5 6 -0.000984056 0.001247424 0.002067271 6 6 -0.001049222 -0.000787147 -0.006091597 7 1 -0.000294031 0.000443831 0.001478497 8 1 -0.000073609 0.000001082 -0.000517185 9 1 -0.000359621 -0.000145796 -0.000143751 10 1 0.000060661 0.000024981 0.000413190 11 1 -0.000487836 0.000451510 0.000267913 12 1 -0.000788061 -0.001005161 -0.000886335 13 1 0.000073646 0.000001083 0.000517309 14 1 0.000293987 0.000443913 -0.001478568 15 1 0.000788203 -0.001004977 0.000886283 16 1 0.000487676 0.000451586 -0.000267844 17 1 -0.000060663 0.000024961 -0.000413259 18 1 0.000359653 -0.000145666 0.000143731 ------------------------------------------------------------------- Cartesian Forces: Max 0.006091597 RMS 0.001454279 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 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 3.61838 # 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 -0.767630 1.288732 0.095874 2 6 0 -1.484225 -0.045351 -0.175773 3 6 0 -0.690697 -1.250852 0.325869 4 6 0 0.690868 -1.250766 -0.325855 5 6 0 1.484236 -0.045146 0.175756 6 6 0 0.767449 1.288840 -0.095872 7 1 0 -1.199304 2.066339 -0.541886 8 1 0 -2.476671 -0.015113 0.284493 9 1 0 -0.574345 -1.201911 1.416579 10 1 0 1.232407 -2.175171 -0.104445 11 1 0 1.645791 -0.173594 1.253241 12 1 0 0.993434 1.586037 -1.126266 13 1 0 2.476664 -0.014771 -0.284538 14 1 0 1.199014 2.066499 0.541899 15 1 0 -0.993659 1.585880 1.126273 16 1 0 -1.645729 -0.173827 -1.253262 17 1 0 -1.232109 -2.175338 0.104482 18 1 0 0.574506 -1.201868 -1.416565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538531 0.000000 3 C 2.551138 1.527928 0.000000 4 C 2.958736 2.491300 1.527568 0.000000 5 C 2.618494 2.989202 2.491304 1.527929 0.000000 6 C 1.547008 2.618489 2.958732 2.551148 1.538533 7 H 1.094419 2.162049 3.466330 3.823951 3.489235 8 H 2.157872 1.094399 2.172203 3.454369 3.962513 9 H 2.825761 2.168201 1.097989 2.153886 2.667490 10 H 4.004860 3.452725 2.176664 1.093989 2.163086 11 H 3.049999 3.443185 2.734900 2.136754 1.097074 12 H 2.164108 3.115069 3.604571 2.963048 2.144039 13 H 3.516999 3.962500 3.454370 2.172202 1.094399 14 H 2.161376 3.489231 3.823937 3.466331 2.162048 15 H 1.095951 2.144037 2.963019 3.604561 3.115074 16 H 2.174926 1.097074 2.136756 2.734879 3.443157 17 H 3.495081 2.163087 1.093989 2.176663 3.452727 18 H 3.208098 2.667484 2.153884 1.097989 2.168203 6 7 8 9 10 6 C 0.000000 7 H 2.161377 0.000000 8 H 3.516999 2.578181 0.000000 9 H 3.208077 3.861039 2.511762 0.000000 10 H 3.495087 4.908664 4.309801 2.554428 0.000000 11 H 2.174926 4.041577 4.237721 2.452166 2.453672 12 H 1.095951 2.319545 4.073764 4.086153 3.904857 13 H 2.157873 4.232020 4.985913 3.689412 2.499588 14 H 1.094419 2.631828 4.232024 3.819996 4.290762 15 H 2.164110 1.748109 2.339038 2.834057 4.540434 16 H 3.049979 2.392425 1.755091 3.054974 3.689014 17 H 4.004860 4.290768 2.499581 1.761196 2.473356 18 H 2.825789 3.820032 3.689399 3.057215 1.761196 11 12 13 14 15 11 H 0.000000 12 H 3.030499 0.000000 13 H 1.755090 2.339030 0.000000 14 H 2.392411 1.748109 2.578192 0.000000 15 H 3.174675 3.003743 4.073772 2.319548 0.000000 16 H 4.137228 3.174655 4.237671 4.041563 3.030503 17 H 3.689029 4.540454 4.309801 4.908652 3.904827 18 H 3.054973 2.834112 2.511751 3.861064 4.086160 16 17 18 16 H 0.000000 17 H 2.453689 0.000000 18 H 2.452138 2.554424 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2940826 4.2485315 2.4232001 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.8597260849 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.8484607557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.767630 1.288732 0.095874 2 C 2 1.925 1.100 -1.484225 -0.045351 -0.175773 3 C 3 1.925 1.100 -0.690697 -1.250852 0.325869 4 C 4 1.925 1.100 0.690868 -1.250766 -0.325855 5 C 5 1.925 1.100 1.484236 -0.045146 0.175756 6 C 6 1.925 1.100 0.767449 1.288840 -0.095872 7 H 7 1.443 1.100 -1.199304 2.066339 -0.541886 8 H 8 1.443 1.100 -2.476671 -0.015113 0.284493 9 H 9 1.443 1.100 -0.574345 -1.201911 1.416579 10 H 10 1.443 1.100 1.232407 -2.175171 -0.104445 11 H 11 1.443 1.100 1.645791 -0.173594 1.253241 12 H 12 1.443 1.100 0.993434 1.586037 -1.126266 13 H 13 1.443 1.100 2.476664 -0.014771 -0.284538 14 H 14 1.443 1.100 1.199014 2.066499 0.541899 15 H 15 1.443 1.100 -0.993659 1.585880 1.126273 16 H 16 1.443 1.100 -1.645729 -0.173827 -1.253262 17 H 17 1.443 1.100 -1.232109 -2.175338 0.104482 18 H 18 1.443 1.100 0.574506 -1.201868 -1.416565 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00560 SCF Done: E(RwB97XD) = -235.864130176 A.U. after 8 cycles Convg = 0.9583D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.42D+01 1.84D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.14D+00 2.68D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.31D-02 3.35D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D-04 4.22D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 6.98D-07 1.93D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.18D-09 7.45D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.24D-11 5.83D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 5.59D-14 3.76D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.06D-16 2.65D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.80 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001093417 -0.000801675 0.005971768 2 6 0.000971155 0.001275780 -0.001980246 3 6 -0.001034345 -0.000238999 -0.002115545 4 6 0.001034430 -0.000238630 0.002115262 5 6 -0.000971428 0.001275590 0.001980810 6 6 -0.001093232 -0.000801904 -0.005972030 7 1 -0.000272696 0.000416684 0.001454592 8 1 -0.000067816 0.000005653 -0.000500113 9 1 -0.000363315 -0.000154822 -0.000147260 10 1 0.000059889 0.000026890 0.000423797 11 1 -0.000475179 0.000455082 0.000254957 12 1 -0.000785652 -0.000984790 -0.000847868 13 1 0.000067851 0.000005653 0.000500236 14 1 0.000272655 0.000416759 -0.001454664 15 1 0.000785792 -0.000984605 0.000847820 16 1 0.000475018 0.000455155 -0.000254890 17 1 -0.000059892 0.000026871 -0.000423867 18 1 0.000363349 -0.000154692 0.000147240 ------------------------------------------------------------------- Cartesian Forces: Max 0.005972030 RMS 0.001432183 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 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 3.74316 # 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 -0.766203 1.287649 0.103238 2 6 0 -1.483007 -0.043745 -0.178188 3 6 0 -0.691993 -1.251153 0.323204 4 6 0 0.692164 -1.251066 -0.323190 5 6 0 1.483018 -0.043539 0.178172 6 6 0 0.766022 1.287757 -0.103236 7 1 0 -1.203608 2.073050 -0.521009 8 1 0 -2.477745 -0.014991 0.277232 9 1 0 -0.579767 -1.204285 1.414442 10 1 0 1.233320 -2.174799 -0.098051 11 1 0 1.638857 -0.166843 1.257150 12 1 0 0.982007 1.571794 -1.139633 13 1 0 2.477739 -0.014648 -0.277275 14 1 0 1.203318 2.073210 0.521021 15 1 0 -0.982230 1.571641 1.139639 16 1 0 -1.638799 -0.167075 -1.257170 17 1 0 -1.233022 -2.174966 0.098087 18 1 0 0.579928 -1.204240 -1.414429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538057 0.000000 3 C 2.549394 1.528048 0.000000 4 C 2.958673 2.491991 1.527651 0.000000 5 C 2.614703 2.987356 2.491995 1.528049 0.000000 6 C 1.546074 2.614698 2.958669 2.549403 1.538058 7 H 1.094469 2.162500 3.467675 3.831818 3.490954 8 H 2.157897 1.094412 2.172354 3.454955 3.962104 9 H 2.822011 2.167756 1.097994 2.153918 2.670351 10 H 4.003393 3.453440 2.176559 1.093993 2.163543 11 H 3.038318 3.438225 2.735114 2.137579 1.097126 12 H 2.163725 3.100103 3.593216 2.952817 2.144044 13 H 3.516238 3.962092 3.454956 2.172352 1.094412 14 H 2.161171 3.490950 3.831804 3.467676 2.162500 15 H 1.096105 2.144041 2.952790 3.593207 3.100108 16 H 2.174478 1.097126 2.137580 2.735095 3.438198 17 H 3.493945 2.163545 1.093993 2.176558 3.453443 18 H 3.213237 2.670346 2.153916 1.097994 2.167757 6 7 8 9 10 6 C 0.000000 7 H 2.161171 0.000000 8 H 3.516238 2.573038 0.000000 9 H 3.213217 3.856951 2.511969 0.000000 10 H 3.493950 4.915458 4.310176 2.552806 0.000000 11 H 2.174478 4.032193 4.234350 2.454246 2.456201 12 H 1.096105 2.326127 4.061438 4.082775 3.896796 13 H 2.157898 4.239128 4.986412 3.691272 2.499391 14 H 1.094468 2.622807 4.239132 3.836609 4.292987 15 H 2.163726 1.748762 2.344720 2.818378 4.525080 16 H 3.038299 2.397808 1.755378 3.055301 3.691013 17 H 4.003393 4.292992 2.499384 1.761180 2.474129 18 H 2.822039 3.836643 3.691259 3.057352 1.761180 11 12 13 14 15 11 H 0.000000 12 H 3.032966 0.000000 13 H 1.755377 2.344712 0.000000 14 H 2.397794 1.748762 2.573048 0.000000 15 H 3.147417 3.008871 4.061446 2.326129 0.000000 16 H 4.130961 3.147396 4.234302 4.032179 3.032970 17 H 3.691027 4.525099 4.310176 4.915448 3.896767 18 H 3.055300 2.818430 2.511958 3.856975 4.082782 16 17 18 16 H 0.000000 17 H 2.456217 0.000000 18 H 2.454219 2.552802 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2961575 4.2525218 2.4257774 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.9308725010 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.9195875443 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.766203 1.287649 0.103238 2 C 2 1.925 1.100 -1.483007 -0.043745 -0.178188 3 C 3 1.925 1.100 -0.691993 -1.251153 0.323204 4 C 4 1.925 1.100 0.692164 -1.251066 -0.323190 5 C 5 1.925 1.100 1.483018 -0.043539 0.178172 6 C 6 1.925 1.100 0.766022 1.287757 -0.103236 7 H 7 1.443 1.100 -1.203608 2.073050 -0.521009 8 H 8 1.443 1.100 -2.477745 -0.014991 0.277232 9 H 9 1.443 1.100 -0.579767 -1.204285 1.414442 10 H 10 1.443 1.100 1.233320 -2.174799 -0.098051 11 H 11 1.443 1.100 1.638857 -0.166843 1.257150 12 H 12 1.443 1.100 0.982007 1.571794 -1.139633 13 H 13 1.443 1.100 2.477739 -0.014648 -0.277275 14 H 14 1.443 1.100 1.203318 2.073210 0.521021 15 H 15 1.443 1.100 -0.982230 1.571641 1.139639 16 H 16 1.443 1.100 -1.638799 -0.167075 -1.257170 17 H 17 1.443 1.100 -1.233022 -2.174966 0.098087 18 H 18 1.443 1.100 0.579928 -1.204240 -1.414429 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00561 SCF Done: E(RwB97XD) = -235.864678511 A.U. after 8 cycles Convg = 0.9440D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.42D+01 1.88D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.14D+00 2.73D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.31D-02 3.40D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.11D-04 4.32D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 7.09D-07 1.98D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.22D-09 7.56D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.26D-11 5.85D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 5.71D-14 3.89D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.11D-16 2.73D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.82 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001128945 -0.000809411 0.005829013 2 6 0.000953827 0.001296434 -0.001885695 3 6 -0.001034158 -0.000247172 -0.002138546 4 6 0.001034243 -0.000246807 0.002138268 5 6 -0.000954105 0.001296242 0.001886252 6 6 -0.001128756 -0.000809664 -0.005829273 7 1 -0.000251239 0.000388731 0.001424409 8 1 -0.000061976 0.000009932 -0.000481027 9 1 -0.000365697 -0.000163663 -0.000150368 10 1 0.000058742 0.000028739 0.000433046 11 1 -0.000460422 0.000456378 0.000240989 12 1 -0.000779229 -0.000960146 -0.000806709 13 1 0.000062009 0.000009931 0.000481149 14 1 0.000251201 0.000388800 -0.001424481 15 1 0.000779366 -0.000959961 0.000806663 16 1 0.000460262 0.000456448 -0.000240924 17 1 -0.000058745 0.000028720 -0.000433115 18 1 0.000365732 -0.000163532 0.000150349 ------------------------------------------------------------------- Cartesian Forces: Max 0.005829273 RMS 0.001404636 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 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 3.86795 # 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 -0.764702 1.286535 0.110582 2 6 0 -1.481786 -0.042077 -0.180535 3 6 0 -0.693318 -1.251471 0.320449 4 6 0 0.693489 -1.251384 -0.320435 5 6 0 1.481796 -0.041872 0.180520 6 6 0 0.764521 1.286643 -0.110581 7 1 0 -1.207688 2.079490 -0.500109 8 1 0 -2.478753 -0.014803 0.270099 9 1 0 -0.585346 -1.206849 1.412216 10 1 0 1.234238 -2.174395 -0.091371 11 1 0 1.631996 -0.159924 1.260938 12 1 0 0.970418 1.557599 -1.152679 13 1 0 2.478748 -0.014460 -0.270141 14 1 0 1.207397 2.079652 0.500120 15 1 0 -0.970639 1.557448 1.152683 16 1 0 -1.631939 -0.160155 -1.260956 17 1 0 -1.233940 -2.174562 0.091405 18 1 0 0.585508 -1.206802 -1.412202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537586 0.000000 3 C 2.547669 1.528169 0.000000 4 C 2.958569 2.492753 1.527733 0.000000 5 C 2.610807 2.985495 2.492756 1.528170 0.000000 6 C 1.545133 2.610802 2.958565 2.547678 1.537587 7 H 1.094513 2.162939 3.468890 3.839463 3.492386 8 H 2.157985 1.094422 2.172479 3.455573 3.961655 9 H 2.818401 2.167291 1.098000 2.153946 2.673448 10 H 4.001823 3.454203 2.176432 1.093998 2.163993 11 H 3.026504 3.433274 2.735522 2.138415 1.097178 12 H 2.163318 3.085017 3.581759 2.942737 2.144116 13 H 3.515324 3.961644 3.455575 2.172478 1.094422 14 H 2.161007 3.492382 3.839451 3.468892 2.162938 15 H 1.096257 2.144113 2.942711 3.581750 3.085022 16 H 2.173967 1.097178 2.138416 2.735503 3.433248 17 H 3.492814 2.163995 1.093997 2.176431 3.454205 18 H 3.218489 2.673442 2.153944 1.097999 2.167293 6 7 8 9 10 6 C 0.000000 7 H 2.161007 0.000000 8 H 3.515324 2.568052 0.000000 9 H 3.218470 3.852833 2.512050 0.000000 10 H 3.492820 4.921952 4.310546 2.551040 0.000000 11 H 2.173967 4.022446 4.230967 2.456734 2.458667 12 H 1.096257 2.332888 4.048892 4.079369 3.888927 13 H 2.157985 4.245860 4.986850 3.693344 2.499217 14 H 1.094513 2.614020 4.245863 3.853172 4.295055 15 H 2.163319 1.749413 2.350603 2.803059 4.509524 16 H 3.026485 2.403100 1.755663 3.055613 3.693246 17 H 4.001823 4.295060 2.499211 1.761160 2.474936 18 H 2.818427 3.853205 3.693332 3.057489 1.761160 11 12 13 14 15 11 H 0.000000 12 H 3.035311 0.000000 13 H 1.755662 2.350596 0.000000 14 H 2.403087 1.749412 2.568061 0.000000 15 H 3.120063 3.013701 4.048900 2.332891 0.000000 16 H 4.124709 3.120043 4.230921 4.022432 3.035315 17 H 3.693259 4.509541 4.310546 4.921942 3.888899 18 H 3.055612 2.803109 2.512039 3.852856 4.079376 16 17 18 16 H 0.000000 17 H 2.458683 0.000000 18 H 2.456709 2.551036 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2982181 4.2565532 2.4283996 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.0027157506 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.9914111605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.764702 1.286535 0.110582 2 C 2 1.925 1.100 -1.481786 -0.042077 -0.180535 3 C 3 1.925 1.100 -0.693318 -1.251471 0.320449 4 C 4 1.925 1.100 0.693489 -1.251384 -0.320435 5 C 5 1.925 1.100 1.481796 -0.041872 0.180520 6 C 6 1.925 1.100 0.764521 1.286643 -0.110581 7 H 7 1.443 1.100 -1.207688 2.079490 -0.500109 8 H 8 1.443 1.100 -2.478753 -0.014803 0.270099 9 H 9 1.443 1.100 -0.585346 -1.206849 1.412216 10 H 10 1.443 1.100 1.234238 -2.174395 -0.091371 11 H 11 1.443 1.100 1.631996 -0.159924 1.260938 12 H 12 1.443 1.100 0.970418 1.557599 -1.152679 13 H 13 1.443 1.100 2.478748 -0.014460 -0.270141 14 H 14 1.443 1.100 1.207397 2.079652 0.500120 15 H 15 1.443 1.100 -0.970639 1.557448 1.152683 16 H 16 1.443 1.100 -1.631939 -0.160155 -1.260956 17 H 17 1.443 1.100 -1.233940 -2.174562 0.091405 18 H 18 1.443 1.100 0.585508 -1.206802 -1.412202 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00561 SCF Done: E(RwB97XD) = -235.865213819 A.U. after 8 cycles Convg = 0.9289D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.42D+01 1.92D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.14D+00 2.78D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.31D-02 3.45D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.12D-04 4.41D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 7.20D-07 2.03D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.25D-09 7.67D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.29D-11 5.83D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 5.82D-14 4.03D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.15D-16 2.79D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.84 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001155398 -0.000809897 0.005664190 2 6 0.000931683 0.001309217 -0.001783993 3 6 -0.001029653 -0.000255715 -0.002153197 4 6 0.001029737 -0.000255356 0.002152924 5 6 -0.000931967 0.001309022 0.001784543 6 6 -0.001155203 -0.000810172 -0.005664446 7 1 -0.000229761 0.000360188 0.001388170 8 1 -0.000056122 0.000013887 -0.000460021 9 1 -0.000366705 -0.000172203 -0.000153045 10 1 0.000057215 0.000030519 0.000440772 11 1 -0.000443626 0.000455316 0.000226123 12 1 -0.000768761 -0.000931468 -0.000763208 13 1 0.000056152 0.000013885 0.000460141 14 1 0.000229728 0.000360250 -0.001388243 15 1 0.000768895 -0.000931284 0.000763165 16 1 0.000443467 0.000455384 -0.000226060 17 1 -0.000057218 0.000030502 -0.000440841 18 1 0.000366741 -0.000172073 0.000153026 ------------------------------------------------------------------- Cartesian Forces: Max 0.005664446 RMS 0.001371796 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 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 3.99273 # 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 -0.763130 1.285395 0.117904 2 6 0 -1.480562 -0.040350 -0.182812 3 6 0 -0.694672 -1.251810 0.317601 4 6 0 0.694843 -1.251722 -0.317588 5 6 0 1.480572 -0.040145 0.182797 6 6 0 0.762949 1.285502 -0.117903 7 1 0 -1.211549 2.085663 -0.479201 8 1 0 -2.479696 -0.014550 0.263104 9 1 0 -0.591090 -1.209617 1.409894 10 1 0 1.235159 -2.173958 -0.084388 11 1 0 1.625215 -0.152840 1.264597 12 1 0 0.958679 1.543461 -1.165401 13 1 0 2.479691 -0.014207 -0.263144 14 1 0 1.211257 2.085826 0.479211 15 1 0 -0.958898 1.543313 1.165405 16 1 0 -1.625161 -0.153071 -1.264615 17 1 0 -1.234861 -2.174125 0.084421 18 1 0 0.591253 -1.209568 -1.409881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537120 0.000000 3 C 2.545972 1.528290 0.000000 4 C 2.958428 2.493587 1.527815 0.000000 5 C 2.606811 2.983619 2.493590 1.528291 0.000000 6 C 1.544190 2.606806 2.958424 2.545980 1.537122 7 H 1.094552 2.163365 3.469983 3.846893 3.493539 8 H 2.158134 1.094429 2.172577 3.456226 3.961165 9 H 2.814946 2.166808 1.098004 2.153971 2.676792 10 H 4.000150 3.455012 2.176281 1.094003 2.164434 11 H 3.014567 3.428338 2.736131 2.139262 1.097229 12 H 2.162890 3.069826 3.570211 2.932822 2.144252 13 H 3.514264 3.961154 3.456227 2.172577 1.094429 14 H 2.160888 3.493535 3.846882 3.469985 2.163364 15 H 1.096405 2.144250 2.932797 3.570202 3.069832 16 H 2.173394 1.097229 2.139263 2.736113 3.428313 17 H 3.491695 2.164435 1.094003 2.176280 3.455015 18 H 3.223867 2.676787 2.153969 1.098004 2.166810 6 7 8 9 10 6 C 0.000000 7 H 2.160888 0.000000 8 H 3.514264 2.563223 0.000000 9 H 3.223850 3.848704 2.512000 0.000000 10 H 3.491700 4.928147 4.310909 2.549121 0.000000 11 H 2.173393 4.012351 4.227577 2.459654 2.461061 12 H 1.096405 2.339816 4.036143 4.075950 3.881267 13 H 2.158134 4.252222 4.987230 3.695641 2.499067 14 H 1.094552 2.605483 4.252225 3.869699 4.296973 15 H 2.162892 1.750059 2.356674 2.788132 4.493770 16 H 3.014549 2.408294 1.755945 3.055911 3.695721 17 H 4.000150 4.296977 2.499061 1.761135 2.475781 18 H 2.814971 3.869730 3.695629 3.057624 1.761135 11 12 13 14 15 11 H 0.000000 12 H 3.037532 0.000000 13 H 1.755944 2.356666 0.000000 14 H 2.408281 1.750058 2.563232 0.000000 15 H 3.092639 3.018237 4.036151 2.339819 0.000000 16 H 4.118477 3.092619 4.227533 4.012338 3.037535 17 H 3.695733 4.493787 4.310910 4.928138 3.881241 18 H 3.055910 2.788179 2.511990 3.848727 4.075956 16 17 18 16 H 0.000000 17 H 2.461076 0.000000 18 H 2.459630 2.549117 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3002511 4.2606178 2.4310561 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.0749858031 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.0636616496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.763130 1.285395 0.117904 2 C 2 1.925 1.100 -1.480562 -0.040350 -0.182812 3 C 3 1.925 1.100 -0.694672 -1.251810 0.317601 4 C 4 1.925 1.100 0.694843 -1.251722 -0.317588 5 C 5 1.925 1.100 1.480572 -0.040145 0.182797 6 C 6 1.925 1.100 0.762949 1.285502 -0.117903 7 H 7 1.443 1.100 -1.211549 2.085663 -0.479201 8 H 8 1.443 1.100 -2.479696 -0.014550 0.263104 9 H 9 1.443 1.100 -0.591090 -1.209617 1.409894 10 H 10 1.443 1.100 1.235159 -2.173958 -0.084388 11 H 11 1.443 1.100 1.625215 -0.152840 1.264597 12 H 12 1.443 1.100 0.958679 1.543461 -1.165401 13 H 13 1.443 1.100 2.479691 -0.014207 -0.263144 14 H 14 1.443 1.100 1.211257 2.085826 0.479211 15 H 15 1.443 1.100 -0.958898 1.543313 1.165405 16 H 16 1.443 1.100 -1.625161 -0.153071 -1.264615 17 H 17 1.443 1.100 -1.234861 -2.174125 0.084421 18 H 18 1.443 1.100 0.591253 -1.209568 -1.409881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00561 SCF Done: E(RwB97XD) = -235.865734130 A.U. after 8 cycles Convg = 0.9130D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.43D+01 1.96D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.14D+00 2.83D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.31D-02 3.49D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.14D-04 4.51D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 7.31D-07 2.08D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.29D-09 7.78D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.31D-11 5.83D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 5.93D-14 4.15D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.20D-16 2.84D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.86 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001172330 -0.000803109 0.005478580 2 6 0.000904702 0.001313844 -0.001676050 3 6 -0.001020742 -0.000264460 -0.002158980 4 6 0.001020821 -0.000264107 0.002158713 5 6 -0.000904991 0.001313647 0.001676590 6 6 -0.001172125 -0.000803403 -0.005478831 7 1 -0.000208331 0.000331175 0.001346054 8 1 -0.000050319 0.000017480 -0.000437233 9 1 -0.000366276 -0.000180295 -0.000155265 10 1 0.000055304 0.000032222 0.000446813 11 1 -0.000424926 0.000451852 0.000210523 12 1 -0.000754187 -0.000898846 -0.000717696 13 1 0.000050346 0.000017476 0.000437351 14 1 0.000208302 0.000331230 -0.001346127 15 1 0.000754318 -0.000898663 0.000717656 16 1 0.000424769 0.000451917 -0.000210463 17 1 -0.000055308 0.000032206 -0.000446881 18 1 0.000366313 -0.000180166 0.000155246 ------------------------------------------------------------------- Cartesian Forces: Max 0.005478831 RMS 0.001333848 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 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 4.11751 # 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 -0.761489 1.284231 0.125204 2 6 0 -1.479337 -0.038563 -0.185014 3 6 0 -0.696056 -1.252171 0.314656 4 6 0 0.696227 -1.252083 -0.314643 5 6 0 1.479347 -0.038359 0.185000 6 6 0 0.761308 1.284338 -0.125203 7 1 0 -1.215192 2.091570 -0.458301 8 1 0 -2.480575 -0.014235 0.256257 9 1 0 -0.597007 -1.212605 1.407471 10 1 0 1.236080 -2.173485 -0.077085 11 1 0 1.618524 -0.145594 1.268123 12 1 0 0.946802 1.529396 -1.177798 13 1 0 2.480570 -0.013892 -0.256295 14 1 0 1.214901 2.091734 0.458310 15 1 0 -0.947019 1.529251 1.177802 16 1 0 -1.618473 -0.145823 -1.268140 17 1 0 -1.235783 -2.173653 0.077117 18 1 0 0.597170 -1.212554 -1.407459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536661 0.000000 3 C 2.544309 1.528412 0.000000 4 C 2.958258 2.494497 1.527897 0.000000 5 C 2.602722 2.981731 2.494500 1.528412 0.000000 6 C 1.543248 2.602718 2.958254 2.544317 1.536663 7 H 1.094587 2.163776 3.470961 3.854112 3.494421 8 H 2.158343 1.094435 2.172649 3.456915 3.960636 9 H 2.811664 2.166308 1.098008 2.153994 2.680398 10 H 3.998375 3.455869 2.176105 1.094010 2.164863 11 H 3.002520 3.423421 2.736951 2.140116 1.097281 12 H 2.162447 3.054549 3.558584 2.923089 2.144453 13 H 3.513063 3.960626 3.456917 2.172648 1.094435 14 H 2.160818 3.494417 3.854101 3.470963 2.163775 15 H 1.096548 2.144451 2.923065 3.558576 3.054555 16 H 2.172759 1.097281 2.140117 2.736934 3.423398 17 H 3.490591 2.164864 1.094010 2.176105 3.455871 18 H 3.229388 2.680393 2.153992 1.098008 2.166309 6 7 8 9 10 6 C 0.000000 7 H 2.160818 0.000000 8 H 3.513062 2.558554 0.000000 9 H 3.229371 3.844585 2.511815 0.000000 10 H 3.490597 4.934041 4.311265 2.547039 0.000000 11 H 2.172759 4.001924 4.224185 2.463029 2.463370 12 H 1.096548 2.346899 4.023210 4.072534 3.873833 13 H 2.158343 4.258220 4.987551 3.698177 2.498943 14 H 1.094587 2.597215 4.258223 3.886202 4.298743 15 H 2.162449 1.750700 2.362919 2.773631 4.477825 16 H 3.002503 2.413379 1.756223 3.056193 3.698446 17 H 3.998376 4.298747 2.498937 1.761105 2.476668 18 H 2.811688 3.886232 3.698166 3.057759 1.761105 11 12 13 14 15 11 H 0.000000 12 H 3.039627 0.000000 13 H 1.756223 2.362911 0.000000 14 H 2.413368 1.750700 2.558562 0.000000 15 H 3.065171 3.022484 4.023218 2.346902 0.000000 16 H 4.112272 3.065152 4.224143 4.001911 3.039630 17 H 3.698458 4.477841 4.311265 4.934033 3.873808 18 H 3.056192 2.773676 2.511805 3.844607 4.072540 16 17 18 16 H 0.000000 17 H 2.463385 0.000000 18 H 2.463006 2.547036 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3022428 4.2647069 2.4337356 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.1474005870 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.1360570178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.761489 1.284231 0.125204 2 C 2 1.925 1.100 -1.479337 -0.038563 -0.185014 3 C 3 1.925 1.100 -0.696056 -1.252171 0.314656 4 C 4 1.925 1.100 0.696227 -1.252083 -0.314643 5 C 5 1.925 1.100 1.479347 -0.038359 0.185000 6 C 6 1.925 1.100 0.761308 1.284338 -0.125203 7 H 7 1.443 1.100 -1.215192 2.091570 -0.458301 8 H 8 1.443 1.100 -2.480575 -0.014235 0.256257 9 H 9 1.443 1.100 -0.597007 -1.212605 1.407471 10 H 10 1.443 1.100 1.236080 -2.173485 -0.077085 11 H 11 1.443 1.100 1.618524 -0.145594 1.268123 12 H 12 1.443 1.100 0.946802 1.529396 -1.177798 13 H 13 1.443 1.100 2.480570 -0.013892 -0.256295 14 H 14 1.443 1.100 1.214901 2.091734 0.458310 15 H 15 1.443 1.100 -0.947019 1.529251 1.177802 16 H 16 1.443 1.100 -1.618473 -0.145823 -1.268140 17 H 17 1.443 1.100 -1.235783 -2.173653 0.077117 18 H 18 1.443 1.100 0.597170 -1.212554 -1.407459 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00561 SCF Done: E(RwB97XD) = -235.866237541 A.U. after 8 cycles Convg = 0.8965D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.43D+01 1.99D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.15D+00 2.87D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.31D-02 3.53D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.15D-04 4.60D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 7.42D-07 2.12D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.32D-09 7.88D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.33D-11 5.82D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 6.04D-14 4.27D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.24D-16 2.88D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.88 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001179525 -0.000789231 0.005272965 2 6 0.000872963 0.001310063 -0.001562796 3 6 -0.001007351 -0.000273197 -0.002155355 4 6 0.001007423 -0.000272852 0.002155093 5 6 -0.000873258 0.001309863 0.001563324 6 6 -0.001179308 -0.000789542 -0.005273210 7 1 -0.000187175 0.000301932 0.001298330 8 1 -0.000044632 0.000020665 -0.000412848 9 1 -0.000364330 -0.000187751 -0.000156996 10 1 0.000053008 0.000033837 0.000450979 11 1 -0.000404496 0.000445944 0.000194334 12 1 -0.000735489 -0.000862378 -0.000670627 13 1 0.000044656 0.000020659 0.000412963 14 1 0.000187151 0.000301979 -0.001298402 15 1 0.000735617 -0.000862198 0.000670590 16 1 0.000404341 0.000446007 -0.000194276 17 1 -0.000053013 0.000033822 -0.000451045 18 1 0.000364367 -0.000187624 0.000156977 ------------------------------------------------------------------- Cartesian Forces: Max 0.005273210 RMS 0.001290920 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 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 4.24229 # 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 -0.759782 1.283048 0.132479 2 6 0 -1.478114 -0.036719 -0.187137 3 6 0 -0.697472 -1.252558 0.311608 4 6 0 0.697643 -1.252469 -0.311595 5 6 0 1.478123 -0.036515 0.187124 6 6 0 0.759602 1.283154 -0.132479 7 1 0 -1.218623 2.097211 -0.437424 8 1 0 -2.481389 -0.013858 0.249567 9 1 0 -0.603105 -1.215827 1.404941 10 1 0 1.237001 -2.172975 -0.069446 11 1 0 1.611933 -0.138185 1.271511 12 1 0 0.934801 1.515419 -1.189870 13 1 0 2.481385 -0.013515 -0.249604 14 1 0 1.218331 2.097376 0.437431 15 1 0 -0.935016 1.515276 1.189872 16 1 0 -1.611884 -0.138413 -1.271527 17 1 0 -1.236703 -2.173143 0.069477 18 1 0 0.603269 -1.215775 -1.404929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536210 0.000000 3 C 2.542689 1.528533 0.000000 4 C 2.958063 2.495487 1.527981 0.000000 5 C 2.598548 2.979833 2.495490 1.528533 0.000000 6 C 1.542314 2.598543 2.958059 2.542697 1.536211 7 H 1.094617 2.164172 3.471830 3.861122 3.495038 8 H 2.158611 1.094438 2.172692 3.457644 3.960069 9 H 2.808573 2.165791 1.098012 2.154016 2.684281 10 H 3.996500 3.456774 2.175903 1.094018 2.165278 11 H 2.990373 3.418529 2.737990 2.140977 1.097332 12 H 2.161993 3.039204 3.546892 2.913557 2.144717 13 H 3.511727 3.960059 3.457646 2.172691 1.094438 14 H 2.160800 3.495034 3.861112 3.471832 2.164171 15 H 1.096685 2.144715 2.913534 3.546885 3.039210 16 H 2.172064 1.097332 2.140978 2.737974 3.418507 17 H 3.489510 2.165280 1.094018 2.175903 3.456776 18 H 3.235065 2.684277 2.154014 1.098012 2.165792 6 7 8 9 10 6 C 0.000000 7 H 2.160800 0.000000 8 H 3.511726 2.554045 0.000000 9 H 3.235048 3.840494 2.511487 0.000000 10 H 3.489515 4.939635 4.311610 2.544787 0.000000 11 H 2.172064 3.991179 4.220795 2.466883 2.465585 12 H 1.096685 2.354123 4.010115 4.069140 3.866643 13 H 2.158612 4.263860 4.987815 3.700966 2.498843 14 H 1.094617 2.589231 4.263863 3.902694 4.300369 15 H 2.161995 1.751335 2.369323 2.759592 4.461697 16 H 2.990357 2.418347 1.756497 3.056458 3.701431 17 H 3.996500 4.300372 2.498838 1.761069 2.477602 18 H 2.808596 3.902721 3.700956 3.057892 1.761069 11 12 13 14 15 11 H 0.000000 12 H 3.041597 0.000000 13 H 1.756496 2.369316 0.000000 14 H 2.418335 1.751334 2.554052 0.000000 15 H 3.037688 3.026448 4.010123 2.354126 0.000000 16 H 4.106098 3.037669 4.220756 3.991167 3.041599 17 H 3.701442 4.461712 4.311611 4.939627 3.866619 18 H 3.056457 2.759634 2.511478 3.840515 4.069146 16 17 18 16 H 0.000000 17 H 2.465599 0.000000 18 H 2.466862 2.544784 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3041790 4.2688112 2.4364258 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.2196634684 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.2083007119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.759782 1.283048 0.132479 2 C 2 1.925 1.100 -1.478114 -0.036719 -0.187137 3 C 3 1.925 1.100 -0.697472 -1.252558 0.311608 4 C 4 1.925 1.100 0.697643 -1.252469 -0.311595 5 C 5 1.925 1.100 1.478123 -0.036515 0.187124 6 C 6 1.925 1.100 0.759602 1.283154 -0.132479 7 H 7 1.443 1.100 -1.218623 2.097211 -0.437424 8 H 8 1.443 1.100 -2.481389 -0.013858 0.249567 9 H 9 1.443 1.100 -0.603105 -1.215827 1.404941 10 H 10 1.443 1.100 1.237001 -2.172975 -0.069446 11 H 11 1.443 1.100 1.611933 -0.138185 1.271511 12 H 12 1.443 1.100 0.934801 1.515419 -1.189870 13 H 13 1.443 1.100 2.481385 -0.013515 -0.249604 14 H 14 1.443 1.100 1.218331 2.097376 0.437431 15 H 15 1.443 1.100 -0.935016 1.515276 1.189872 16 H 16 1.443 1.100 -1.611884 -0.138413 -1.271527 17 H 17 1.443 1.100 -1.236703 -2.173143 0.069477 18 H 18 1.443 1.100 0.603269 -1.215775 -1.404929 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00561 SCF Done: E(RwB97XD) = -235.866722241 A.U. after 8 cycles Convg = 0.8792D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.43D+01 2.02D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.15D+00 2.91D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.31D-02 3.57D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.17D-04 4.69D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 7.53D-07 2.17D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.36D-09 7.99D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.36D-11 5.94D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 6.14D-14 4.38D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.28D-16 2.91D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.89 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001176735 -0.000768488 0.005048091 2 6 0.000836635 0.001297680 -0.001445366 3 6 -0.000989372 -0.000281626 -0.002141723 4 6 0.000989433 -0.000281291 0.002141467 5 6 -0.000836936 0.001297479 0.001445879 6 6 -0.001176502 -0.000768811 -0.005048329 7 1 -0.000166491 0.000272814 0.001245336 8 1 -0.000039111 0.000023417 -0.000387074 9 1 -0.000360780 -0.000194369 -0.000158197 10 1 0.000050330 0.000035357 0.000453053 11 1 -0.000382481 0.000437529 0.000177716 12 1 -0.000712890 -0.000822410 -0.000622578 13 1 0.000039132 0.000023409 0.000387187 14 1 0.000166472 0.000272853 -0.001245406 15 1 0.000713014 -0.000822233 0.000622544 16 1 0.000382330 0.000437590 -0.000177660 17 1 -0.000050336 0.000035344 -0.000453117 18 1 0.000360818 -0.000194245 0.000158178 ------------------------------------------------------------------- Cartesian Forces: Max 0.005048329 RMS 0.001243151 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 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 4.36708 # 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 -0.758013 1.281849 0.139727 2 6 0 -1.476894 -0.034819 -0.189178 3 6 0 -0.698919 -1.252973 0.308454 4 6 0 0.699090 -1.252884 -0.308442 5 6 0 1.476902 -0.034615 0.189166 6 6 0 0.757833 1.281955 -0.139727 7 1 0 -1.221846 2.102590 -0.416584 8 1 0 -2.482140 -0.013420 0.243047 9 1 0 -0.609394 -1.219299 1.402295 10 1 0 1.237917 -2.172426 -0.061451 11 1 0 1.605452 -0.130619 1.274756 12 1 0 0.922689 1.501544 -1.201614 13 1 0 2.482137 -0.013078 -0.243081 14 1 0 1.221553 2.102755 0.416591 15 1 0 -0.922902 1.501404 1.201616 16 1 0 -1.605406 -0.130847 -1.274771 17 1 0 -1.237620 -2.172594 0.061481 18 1 0 0.609558 -1.219245 -1.402283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535768 0.000000 3 C 2.541119 1.528654 0.000000 4 C 2.957850 2.496560 1.528068 0.000000 5 C 2.594295 2.977928 2.496563 1.528654 0.000000 6 C 1.541390 2.594290 2.957846 2.541126 1.535769 7 H 1.094641 2.164551 3.472598 3.867932 3.495400 8 H 2.158938 1.094439 2.172705 3.458416 3.959466 9 H 2.805692 2.165257 1.098015 2.154038 2.688455 10 H 3.994524 3.457727 2.175674 1.094028 2.165678 11 H 2.978141 3.413669 2.739260 2.141841 1.097382 12 H 2.161532 3.023811 3.535150 2.904243 2.145042 13 H 3.510263 3.959457 3.458417 2.172705 1.094439 14 H 2.160838 3.495396 3.867922 3.472600 2.164550 15 H 1.096814 2.145040 2.904221 3.535143 3.023817 16 H 2.171310 1.097382 2.141842 2.739245 3.413648 17 H 3.488456 2.165679 1.094028 2.175674 3.457729 18 H 3.240913 2.688451 2.154036 1.098015 2.165258 6 7 8 9 10 6 C 0.000000 7 H 2.160838 0.000000 8 H 3.510262 2.549697 0.000000 9 H 3.240897 3.836453 2.511012 0.000000 10 H 3.488460 4.944928 4.311943 2.542354 0.000000 11 H 2.171310 3.980135 4.217413 2.471241 2.467692 12 H 1.096814 2.361474 3.996877 4.065785 3.859714 13 H 2.158938 4.269150 4.988022 3.704024 2.498771 14 H 1.094641 2.581546 4.269153 3.919187 4.301856 15 H 2.161534 1.751960 2.375874 2.746050 4.445391 16 H 2.978125 2.423188 1.756765 3.056706 3.704683 17 H 3.994524 4.301860 2.498765 1.761028 2.478587 18 H 2.805714 3.919213 3.704014 3.058023 1.761028 11 12 13 14 15 11 H 0.000000 12 H 3.043441 0.000000 13 H 1.756765 2.375867 0.000000 14 H 2.423178 1.751960 2.549704 0.000000 15 H 3.010220 3.030136 3.996885 2.361477 0.000000 16 H 4.099963 3.010201 4.217375 3.980123 3.043443 17 H 3.704693 4.445406 4.311943 4.944921 3.859692 18 H 3.056705 2.746090 2.511003 3.836473 4.065791 16 17 18 16 H 0.000000 17 H 2.467705 0.000000 18 H 2.471221 2.542351 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3060452 4.2729203 2.4391143 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.2914559378 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.2800743022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.758013 1.281849 0.139727 2 C 2 1.925 1.100 -1.476894 -0.034819 -0.189178 3 C 3 1.925 1.100 -0.698919 -1.252973 0.308454 4 C 4 1.925 1.100 0.699090 -1.252884 -0.308442 5 C 5 1.925 1.100 1.476902 -0.034615 0.189166 6 C 6 1.925 1.100 0.757833 1.281955 -0.139727 7 H 7 1.443 1.100 -1.221846 2.102590 -0.416584 8 H 8 1.443 1.100 -2.482140 -0.013420 0.243047 9 H 9 1.443 1.100 -0.609394 -1.219299 1.402295 10 H 10 1.443 1.100 1.237917 -2.172426 -0.061451 11 H 11 1.443 1.100 1.605452 -0.130619 1.274756 12 H 12 1.443 1.100 0.922689 1.501544 -1.201614 13 H 13 1.443 1.100 2.482137 -0.013078 -0.243081 14 H 14 1.443 1.100 1.221553 2.102755 0.416591 15 H 15 1.443 1.100 -0.922902 1.501404 1.201616 16 H 16 1.443 1.100 -1.605406 -0.130847 -1.274771 17 H 17 1.443 1.100 -1.237620 -2.172594 0.061481 18 H 18 1.443 1.100 0.609558 -1.219245 -1.402283 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00561 SCF Done: E(RwB97XD) = -235.867186529 A.U. after 8 cycles Convg = 0.8616D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.44D+01 2.06D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.15D+00 2.94D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.30D-02 3.60D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.18D-04 4.78D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 7.64D-07 2.21D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.39D-09 8.11D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.38D-11 6.18D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 6.23D-14 4.49D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.31D-16 2.94D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.90 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001163887 -0.000741287 0.004805144 2 6 0.000795898 0.001276587 -0.001325077 3 6 -0.000966699 -0.000289352 -0.002117461 4 6 0.000966746 -0.000289027 0.002117212 5 6 -0.000796204 0.001276386 0.001325574 6 6 -0.001163634 -0.000741616 -0.004805373 7 1 -0.000146433 0.000244150 0.001187451 8 1 -0.000033801 0.000025720 -0.000360124 9 1 -0.000355533 -0.000199933 -0.000158816 10 1 0.000047275 0.000036784 0.000452797 11 1 -0.000359005 0.000426556 0.000160843 12 1 -0.000686640 -0.000779303 -0.000573979 13 1 0.000033819 0.000025710 0.000360234 14 1 0.000146419 0.000244182 -0.001187520 15 1 0.000686759 -0.000779130 0.000573948 16 1 0.000358857 0.000426615 -0.000160791 17 1 -0.000047283 0.000036771 -0.000452860 18 1 0.000355570 -0.000199814 0.000158798 ------------------------------------------------------------------- Cartesian Forces: Max 0.004805373 RMS 0.001190756 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 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 4.49186 # 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 -0.756184 1.280639 0.146945 2 6 0 -1.475680 -0.032863 -0.191132 3 6 0 -0.700400 -1.253419 0.305189 4 6 0 0.700571 -1.253329 -0.305177 5 6 0 1.475688 -0.032659 0.191121 6 6 0 0.756004 1.280744 -0.146946 7 1 0 -1.224864 2.107711 -0.395799 8 1 0 -2.482830 -0.012924 0.236708 9 1 0 -0.615881 -1.223036 1.399527 10 1 0 1.238826 -2.171834 -0.053084 11 1 0 1.599094 -0.122900 1.277852 12 1 0 0.910477 1.487786 -1.213033 13 1 0 2.482826 -0.012582 -0.236740 14 1 0 1.224571 2.107877 0.395805 15 1 0 -0.910688 1.487649 1.213034 16 1 0 -1.599050 -0.123126 -1.277866 17 1 0 -1.238529 -2.172003 0.053113 18 1 0 0.616046 -1.222979 -1.399515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535336 0.000000 3 C 2.539607 1.528775 0.000000 4 C 2.957625 2.497721 1.528157 0.000000 5 C 2.589972 2.976019 2.497724 1.528775 0.000000 6 C 1.540482 2.589967 2.957621 2.539614 1.535337 7 H 1.094660 2.164914 3.473275 3.874545 3.495517 8 H 2.159321 1.094438 2.172689 3.459232 3.958829 9 H 2.803040 2.164709 1.098017 2.154061 2.692936 10 H 3.992448 3.458728 2.175417 1.094039 2.166059 11 H 2.965840 3.408849 2.740769 2.142707 1.097432 12 H 2.161067 3.008388 3.523369 2.895164 2.145428 13 H 3.508678 3.958821 3.459233 2.172688 1.094438 14 H 2.160936 3.495513 3.874537 3.473278 2.164913 15 H 1.096937 2.145427 2.895145 3.523362 3.008394 16 H 2.170499 1.097432 2.142708 2.740755 3.408830 17 H 3.487434 2.166060 1.094039 2.175417 3.458729 18 H 3.246946 2.692932 2.154059 1.098017 2.164710 6 7 8 9 10 6 C 0.000000 7 H 2.160935 0.000000 8 H 3.508677 2.545513 0.000000 9 H 3.246931 3.832484 2.510382 0.000000 10 H 3.487438 4.949922 4.312261 2.539731 0.000000 11 H 2.170499 3.968812 4.214045 2.476130 2.469679 12 H 1.096937 2.368936 3.983517 4.062486 3.853065 13 H 2.159321 4.274097 4.988175 3.707365 2.498727 14 H 1.094660 2.574173 4.274100 3.935696 4.303211 15 H 2.161069 1.752577 2.382554 2.733040 4.428914 16 H 2.965824 2.427898 1.757027 3.056935 3.708212 17 H 3.992448 4.303214 2.498722 1.760982 2.479630 18 H 2.803061 3.935720 3.707356 3.058150 1.760982 11 12 13 14 15 11 H 0.000000 12 H 3.045162 0.000000 13 H 1.757026 2.382547 0.000000 14 H 2.427888 1.752577 2.545518 0.000000 15 H 2.982796 3.033553 3.983525 2.368940 0.000000 16 H 4.093875 2.982779 4.214010 3.968801 3.045164 17 H 3.708222 4.428928 4.312261 4.949915 3.853044 18 H 3.056935 2.733077 2.510374 3.832503 4.062491 16 17 18 16 H 0.000000 17 H 2.469691 0.000000 18 H 2.476111 2.539728 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3078269 4.2770224 2.4417878 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.3624406836 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.3510405592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.756184 1.280639 0.146945 2 C 2 1.925 1.100 -1.475680 -0.032863 -0.191132 3 C 3 1.925 1.100 -0.700400 -1.253419 0.305189 4 C 4 1.925 1.100 0.700571 -1.253329 -0.305177 5 C 5 1.925 1.100 1.475688 -0.032659 0.191121 6 C 6 1.925 1.100 0.756004 1.280744 -0.146946 7 H 7 1.443 1.100 -1.224864 2.107711 -0.395799 8 H 8 1.443 1.100 -2.482830 -0.012924 0.236708 9 H 9 1.443 1.100 -0.615881 -1.223036 1.399527 10 H 10 1.443 1.100 1.238826 -2.171834 -0.053084 11 H 11 1.443 1.100 1.599094 -0.122900 1.277852 12 H 12 1.443 1.100 0.910477 1.487786 -1.213033 13 H 13 1.443 1.100 2.482826 -0.012582 -0.236740 14 H 14 1.443 1.100 1.224571 2.107877 0.395805 15 H 15 1.443 1.100 -0.910688 1.487649 1.213034 16 H 16 1.443 1.100 -1.599050 -0.123126 -1.277866 17 H 17 1.443 1.100 -1.238529 -2.172003 0.053113 18 H 18 1.443 1.100 0.616046 -1.222979 -1.399515 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00561 SCF Done: E(RwB97XD) = -235.867628809 A.U. after 8 cycles Convg = 0.8438D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.44D+01 2.09D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.15D+00 2.98D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.30D-02 3.63D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.19D-04 4.86D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 7.74D-07 2.25D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.42D-09 8.23D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.40D-11 6.41D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 6.32D-14 4.59D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.35D-16 2.95D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.92 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001141064 -0.000708147 0.004545482 2 6 0.000750927 0.001246750 -0.001203210 3 6 -0.000939230 -0.000295902 -0.002081944 4 6 0.000939261 -0.000295590 0.002081702 5 6 -0.000751237 0.001246551 0.001203689 6 6 -0.001140792 -0.000708478 -0.004545702 7 1 -0.000127075 0.000216185 0.001125070 8 1 -0.000028745 0.000027556 -0.000332207 9 1 -0.000348496 -0.000204233 -0.000158796 10 1 0.000043864 0.000038094 0.000449964 11 1 -0.000334183 0.000413015 0.000143883 12 1 -0.000656942 -0.000733379 -0.000525080 13 1 0.000028760 0.000027543 0.000332314 14 1 0.000127066 0.000216210 -0.001125136 15 1 0.000657057 -0.000733212 0.000525052 16 1 0.000334039 0.000413071 -0.000143833 17 1 -0.000043872 0.000038083 -0.000450025 18 1 0.000348533 -0.000204117 0.000158778 ------------------------------------------------------------------- Cartesian Forces: Max 0.004545702 RMS 0.001133970 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 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 4.61664 # 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 -0.754298 1.279421 0.154129 2 6 0 -1.474475 -0.030853 -0.192995 3 6 0 -0.701914 -1.253899 0.301807 4 6 0 0.702085 -1.253809 -0.301795 5 6 0 1.474483 -0.030649 0.192985 6 6 0 0.754120 1.279525 -0.154130 7 1 0 -1.227681 2.112577 -0.375084 8 1 0 -2.483457 -0.012370 0.230564 9 1 0 -0.622576 -1.227053 1.396627 10 1 0 1.239724 -2.171197 -0.044325 11 1 0 1.592874 -0.115033 1.280793 12 1 0 0.898177 1.474160 -1.224126 13 1 0 2.483454 -0.012028 -0.230594 14 1 0 1.227387 2.112744 0.375088 15 1 0 -0.898386 1.474027 1.224126 16 1 0 -1.592833 -0.115258 -1.280806 17 1 0 -1.239427 -2.171366 0.044353 18 1 0 0.622742 -1.226994 -1.396616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534916 0.000000 3 C 2.538161 1.528896 0.000000 4 C 2.957393 2.498975 1.528251 0.000000 5 C 2.585587 2.974111 2.498977 1.528897 0.000000 6 C 1.539594 2.585582 2.957390 2.538168 1.534917 7 H 1.094672 2.165261 3.473871 3.880969 3.495398 8 H 2.159758 1.094436 2.172641 3.460095 3.958161 9 H 2.800637 2.164146 1.098019 2.154085 2.697739 10 H 3.990272 3.459777 2.175132 1.094051 2.166420 11 H 2.953488 3.404081 2.742532 2.143572 1.097481 12 H 2.160598 2.992954 3.511562 2.886340 2.145875 13 H 3.506978 3.958153 3.460096 2.172640 1.094436 14 H 2.161094 3.495395 3.880961 3.473873 2.165260 15 H 1.097053 2.145874 2.886322 3.511557 2.992960 16 H 2.169633 1.097481 2.143573 2.742519 3.404063 17 H 3.486449 2.166421 1.094051 2.175132 3.459778 18 H 3.253178 2.697735 2.154084 1.098019 2.164147 6 7 8 9 10 6 C 0.000000 7 H 2.161094 0.000000 8 H 3.506977 2.541493 0.000000 9 H 3.253164 3.828609 2.509589 0.000000 10 H 3.486453 4.954615 4.312560 2.536910 0.000000 11 H 2.169633 3.957235 4.210700 2.481577 2.471531 12 H 1.097053 2.376493 3.970056 4.059260 3.846715 13 H 2.159758 4.278708 4.988274 3.711006 2.498715 14 H 1.094672 2.567122 4.278711 3.952234 4.304441 15 H 2.160600 1.753185 2.389350 2.720600 4.412271 16 H 2.953473 2.432472 1.757281 3.057145 3.712027 17 H 3.990272 4.304444 2.498710 1.760931 2.480736 18 H 2.800655 3.952256 3.710997 3.058271 1.760930 11 12 13 14 15 11 H 0.000000 12 H 3.046761 0.000000 13 H 1.757281 2.389343 0.000000 14 H 2.432462 1.753184 2.541498 0.000000 15 H 2.955452 3.036705 3.970064 2.376496 0.000000 16 H 4.087850 2.955435 4.210667 3.957224 3.046763 17 H 3.712037 4.412284 4.312561 4.954609 3.846695 18 H 3.057144 2.720634 2.509582 3.828627 4.059265 16 17 18 16 H 0.000000 17 H 2.471542 0.000000 18 H 2.481560 2.536907 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3095103 4.2811044 2.4444324 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.4322676085 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.4208494701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.754298 1.279421 0.154129 2 C 2 1.925 1.100 -1.474475 -0.030853 -0.192995 3 C 3 1.925 1.100 -0.701914 -1.253899 0.301807 4 C 4 1.925 1.100 0.702085 -1.253809 -0.301795 5 C 5 1.925 1.100 1.474483 -0.030649 0.192985 6 C 6 1.925 1.100 0.754120 1.279525 -0.154130 7 H 7 1.443 1.100 -1.227681 2.112577 -0.375084 8 H 8 1.443 1.100 -2.483457 -0.012370 0.230564 9 H 9 1.443 1.100 -0.622576 -1.227053 1.396627 10 H 10 1.443 1.100 1.239724 -2.171197 -0.044325 11 H 11 1.443 1.100 1.592874 -0.115033 1.280793 12 H 12 1.443 1.100 0.898177 1.474160 -1.224126 13 H 13 1.443 1.100 2.483454 -0.012028 -0.230594 14 H 14 1.443 1.100 1.227387 2.112744 0.375088 15 H 15 1.443 1.100 -0.898386 1.474027 1.224126 16 H 16 1.443 1.100 -1.592833 -0.115258 -1.280806 17 H 17 1.443 1.100 -1.239427 -2.171366 0.044353 18 H 18 1.443 1.100 0.622742 -1.226994 -1.396616 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00562 SCF Done: E(RwB97XD) = -235.868047586 A.U. after 8 cycles Convg = 0.8260D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.44D+01 2.12D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.15D+00 3.01D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.30D-02 3.66D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.21D-04 4.94D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 7.85D-07 2.28D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.46D-09 8.36D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 31 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.42D-11 6.64D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 6.38D-14 4.67D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.39D-16 3.10D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 360 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.93 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001108584 -0.000669648 0.004270438 2 6 0.000701893 0.001208191 -0.001080956 3 6 -0.000906897 -0.000300825 -0.002034549 4 6 0.000906910 -0.000300527 0.002034317 5 6 -0.000702203 0.001207996 0.001081416 6 6 -0.001108292 -0.000669974 -0.004270651 7 1 -0.000108547 0.000189121 0.001058615 8 1 -0.000023981 0.000028917 -0.000303525 9 1 -0.000339590 -0.000207065 -0.000158077 10 1 0.000040100 0.000039290 0.000444310 11 1 -0.000308128 0.000396944 0.000126990 12 1 -0.000623848 -0.000684972 -0.000476075 13 1 0.000023994 0.000028901 0.000303627 14 1 0.000108544 0.000189140 -0.001058680 15 1 0.000623959 -0.000684811 0.000476050 16 1 0.000307989 0.000396997 -0.000126943 17 1 -0.000040111 0.000039281 -0.000444367 18 1 0.000339626 -0.000206955 0.000158059 ------------------------------------------------------------------- Cartesian Forces: Max 0.004270651 RMS 0.001073022 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 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 4.74142 # 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 -0.752360 1.278199 0.161276 2 6 0 -1.473284 -0.028790 -0.194764 3 6 0 -0.703463 -1.254415 0.298304 4 6 0 0.703635 -1.254324 -0.298293 5 6 0 1.473291 -0.028587 0.194754 6 6 0 0.752181 1.278303 -0.161277 7 1 0 -1.230298 2.117196 -0.354456 8 1 0 -2.484024 -0.011758 0.224632 9 1 0 -0.629489 -1.231367 1.393587 10 1 0 1.240606 -2.170511 -0.035156 11 1 0 1.586811 -0.107024 1.283574 12 1 0 0.885804 1.460682 -1.234892 13 1 0 2.484022 -0.011417 -0.224660 14 1 0 1.230005 2.117363 0.354459 15 1 0 -0.886010 1.460552 1.234892 16 1 0 -1.586773 -0.107248 -1.283585 17 1 0 -1.240309 -2.170680 0.035182 18 1 0 0.629655 -1.231305 -1.393576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534508 0.000000 3 C 2.536790 1.529018 0.000000 4 C 2.957160 2.500325 1.528349 0.000000 5 C 2.581149 2.972209 2.500327 1.529019 0.000000 6 C 1.538728 2.581145 2.957157 2.536795 1.534509 7 H 1.094678 2.165594 3.474394 3.887210 3.495055 8 H 2.160247 1.094431 2.172561 3.461010 3.957464 9 H 2.798501 2.163571 1.098020 2.154113 2.702881 10 H 3.987994 3.460873 2.174818 1.094065 2.166758 11 H 2.941107 3.399380 2.744562 2.144435 1.097528 12 H 2.160130 2.977531 3.499745 2.877788 2.146381 13 H 3.505170 3.957456 3.461011 2.172561 1.094431 14 H 2.161316 3.495052 3.887202 3.474396 2.165593 15 H 1.097163 2.146380 2.877772 3.499740 2.977536 16 H 2.168716 1.097528 2.144436 2.744550 3.399362 17 H 3.485507 2.166760 1.094065 2.174818 3.460875 18 H 3.259623 2.702878 2.154112 1.098020 2.163572 6 7 8 9 10 6 C 0.000000 7 H 2.161316 0.000000 8 H 3.505169 2.537640 0.000000 9 H 3.259610 3.824853 2.508626 0.000000 10 H 3.485511 4.959008 4.312839 2.533881 0.000000 11 H 2.168716 3.945428 4.207390 2.487617 2.473234 12 H 1.097163 2.384128 3.956518 4.056124 3.840680 13 H 2.160246 4.282991 4.988321 3.714963 2.498737 14 H 1.094678 2.560401 4.282993 3.968816 4.305552 15 H 2.160132 1.753779 2.396242 2.708767 4.395468 16 H 2.941094 2.436905 1.757526 3.057334 3.716141 17 H 3.987994 4.305555 2.498732 1.760873 2.481912 18 H 2.798519 3.968836 3.714955 3.058385 1.760873 11 12 13 14 15 11 H 0.000000 12 H 3.048243 0.000000 13 H 1.757526 2.396235 0.000000 14 H 2.436896 1.753779 2.537644 0.000000 15 H 2.928226 3.039598 3.956526 2.384131 0.000000 16 H 4.081904 2.928209 4.207359 3.945418 3.048244 17 H 3.716150 4.395480 4.312839 4.959003 3.840662 18 H 3.057333 2.708799 2.508618 3.824869 4.056129 16 17 18 16 H 0.000000 17 H 2.473245 0.000000 18 H 2.487601 2.533879 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3110821 4.2851514 2.4470336 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.5005715985 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.4891360109 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.752360 1.278199 0.161276 2 C 2 1.925 1.100 -1.473284 -0.028790 -0.194764 3 C 3 1.925 1.100 -0.703463 -1.254415 0.298304 4 C 4 1.925 1.100 0.703635 -1.254324 -0.298293 5 C 5 1.925 1.100 1.473291 -0.028587 0.194754 6 C 6 1.925 1.100 0.752181 1.278303 -0.161277 7 H 7 1.443 1.100 -1.230298 2.117196 -0.354456 8 H 8 1.443 1.100 -2.484024 -0.011758 0.224632 9 H 9 1.443 1.100 -0.629489 -1.231367 1.393587 10 H 10 1.443 1.100 1.240606 -2.170511 -0.035156 11 H 11 1.443 1.100 1.586811 -0.107024 1.283574 12 H 12 1.443 1.100 0.885804 1.460682 -1.234892 13 H 13 1.443 1.100 2.484022 -0.011417 -0.224660 14 H 14 1.443 1.100 1.230005 2.117363 0.354459 15 H 15 1.443 1.100 -0.886010 1.460552 1.234892 16 H 16 1.443 1.100 -1.586773 -0.107248 -1.283585 17 H 17 1.443 1.100 -1.240309 -2.170680 0.035182 18 H 18 1.443 1.100 0.629655 -1.231305 -1.393576 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00562 SCF Done: E(RwB97XD) = -235.868441448 A.U. after 8 cycles Convg = 0.8083D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.44D+01 2.14D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.15D+00 3.04D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.29D-02 3.69D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.22D-04 5.02D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 7.95D-07 2.32D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.49D-09 8.49D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 32 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.44D-11 6.86D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 6.39D-14 4.60D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.38D-16 3.24D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 361 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.93 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001066657 -0.000626310 0.003981297 2 6 0.000649002 0.001160976 -0.000959448 3 6 -0.000869645 -0.000303672 -0.001974684 4 6 0.000869640 -0.000303390 0.001974464 5 6 -0.000649310 0.001160789 0.000959888 6 6 -0.001066349 -0.000626625 -0.003981504 7 1 -0.000090934 0.000163128 0.000988384 8 1 -0.000019544 0.000029798 -0.000274269 9 1 -0.000328745 -0.000208236 -0.000156597 10 1 0.000036007 0.000040355 0.000435598 11 1 -0.000280967 0.000378402 0.000110323 12 1 -0.000587445 -0.000634480 -0.000427205 13 1 0.000019555 0.000029780 0.000274368 14 1 0.000090936 0.000163142 -0.000988446 15 1 0.000587552 -0.000634327 0.000427184 16 1 0.000280833 0.000378452 -0.000110279 17 1 -0.000036019 0.000040347 -0.000435653 18 1 0.000328779 -0.000208130 0.000156581 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981504 RMS 0.001008119 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 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 4.86621 # 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 -0.750371 1.276976 0.168379 2 6 0 -1.472110 -0.026676 -0.196432 3 6 0 -0.705049 -1.254970 0.294674 4 6 0 0.705220 -1.254878 -0.294663 5 6 0 1.472116 -0.026473 0.196423 6 6 0 0.750193 1.277080 -0.168381 7 1 0 -1.232720 2.121572 -0.333932 8 1 0 -2.484531 -0.011090 0.218930 9 1 0 -0.636630 -1.235994 1.390396 10 1 0 1.241468 -2.169773 -0.025555 11 1 0 1.580927 -0.098877 1.286188 12 1 0 0.873373 1.447369 -1.245332 13 1 0 2.484529 -0.010749 -0.218956 14 1 0 1.232427 2.121740 0.333933 15 1 0 -0.873576 1.447242 1.245331 16 1 0 -1.580892 -0.099100 -1.286199 17 1 0 -1.241172 -2.169942 0.025581 18 1 0 0.636798 -1.235930 -1.390385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534113 0.000000 3 C 2.535499 1.529142 0.000000 4 C 2.956931 2.501778 1.528455 0.000000 5 C 2.576668 2.970320 2.501780 1.529142 0.000000 6 C 1.537888 2.576664 2.956928 2.535504 1.534114 7 H 1.094678 2.165914 3.474855 3.893273 3.494498 8 H 2.160783 1.094425 2.172448 3.461979 3.956742 9 H 2.796655 2.162984 1.098020 2.154145 2.708380 10 H 3.985613 3.462018 2.174475 1.094081 2.167073 11 H 2.928723 3.394763 2.746878 2.145295 1.097574 12 H 2.159666 2.962142 3.487931 2.869527 2.146943 13 H 3.503261 3.956735 3.461980 2.172448 1.094425 14 H 2.161602 3.494495 3.893266 3.474857 2.165913 15 H 1.097267 2.146942 2.869512 3.487927 2.962148 16 H 2.167752 1.097574 2.145296 2.746866 3.394746 17 H 3.484612 2.167074 1.094081 2.174474 3.462019 18 H 3.266295 2.708378 2.154144 1.098020 2.162985 6 7 8 9 10 6 C 0.000000 7 H 2.161601 0.000000 8 H 3.503260 2.533956 0.000000 9 H 3.266283 3.821241 2.507481 0.000000 10 H 3.484615 4.963099 4.313091 2.530636 0.000000 11 H 2.167752 3.933421 4.204129 2.494285 2.474775 12 H 1.097267 2.391825 3.942928 4.053098 3.834979 13 H 2.160782 4.286951 4.988317 3.719257 2.498797 14 H 1.094678 2.554016 4.286953 3.985457 4.306552 15 H 2.159668 1.754359 2.403208 2.697581 4.378511 16 H 2.928711 2.441192 1.757761 3.057502 3.720568 17 H 3.985613 4.306555 2.498793 1.760809 2.483167 18 H 2.796671 3.985475 3.719250 3.058490 1.760809 11 12 13 14 15 11 H 0.000000 12 H 3.049607 0.000000 13 H 1.757760 2.403202 0.000000 14 H 2.441184 1.754359 2.533960 0.000000 15 H 2.901162 3.042241 3.942936 2.391828 0.000000 16 H 4.076061 2.901147 4.204100 3.933411 3.049609 17 H 3.720576 4.378522 4.313091 4.963094 3.834963 18 H 3.057501 2.697610 2.507474 3.821256 4.053103 16 17 18 16 H 0.000000 17 H 2.474785 0.000000 18 H 2.494271 2.530634 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3125300 4.2891454 2.4495755 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.5669601338 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.5555077564 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.750371 1.276976 0.168379 2 C 2 1.925 1.100 -1.472110 -0.026676 -0.196432 3 C 3 1.925 1.100 -0.705049 -1.254970 0.294674 4 C 4 1.925 1.100 0.705220 -1.254878 -0.294663 5 C 5 1.925 1.100 1.472116 -0.026473 0.196423 6 C 6 1.925 1.100 0.750193 1.277080 -0.168381 7 H 7 1.443 1.100 -1.232720 2.121572 -0.333932 8 H 8 1.443 1.100 -2.484531 -0.011090 0.218930 9 H 9 1.443 1.100 -0.636630 -1.235994 1.390396 10 H 10 1.443 1.100 1.241468 -2.169773 -0.025555 11 H 11 1.443 1.100 1.580927 -0.098877 1.286188 12 H 12 1.443 1.100 0.873373 1.447369 -1.245332 13 H 13 1.443 1.100 2.484529 -0.010749 -0.218956 14 H 14 1.443 1.100 1.232427 2.121740 0.333933 15 H 15 1.443 1.100 -0.873576 1.447242 1.245331 16 H 16 1.443 1.100 -1.580892 -0.099100 -1.286199 17 H 17 1.443 1.100 -1.241172 -2.169942 0.025581 18 H 18 1.443 1.100 0.636798 -1.235930 -1.390385 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00562 SCF Done: E(RwB97XD) = -235.868809076 A.U. after 8 cycles Convg = 0.7909D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.45D+01 2.17D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.15D+00 3.07D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.29D-02 3.71D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.23D-04 5.09D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 8.05D-07 2.35D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.52D-09 8.64D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 31 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.46D-11 7.07D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 6.50D-14 4.71D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.40D-16 3.26D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 360 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.94 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001015623 -0.000578774 0.003679350 2 6 0.000592512 0.001105220 -0.000839851 3 6 -0.000827446 -0.000304000 -0.001901798 4 6 0.000827424 -0.000303734 0.001901591 5 6 -0.000592813 0.001105043 0.000840270 6 6 -0.001015305 -0.000579070 -0.003679553 7 1 -0.000074393 0.000138410 0.000914738 8 1 -0.000015471 0.000030195 -0.000244642 9 1 -0.000315897 -0.000207534 -0.000154300 10 1 0.000031611 0.000041270 0.000423596 11 1 -0.000252845 0.000357471 0.000094041 12 1 -0.000547858 -0.000582291 -0.000378789 13 1 0.000015479 0.000030175 0.000244737 14 1 0.000074399 0.000138419 -0.000914796 15 1 0.000547960 -0.000582149 0.000378770 16 1 0.000252716 0.000357516 -0.000094001 17 1 -0.000031625 0.000041264 -0.000423648 18 1 0.000315928 -0.000207432 0.000154284 ------------------------------------------------------------------- Cartesian Forces: Max 0.003679553 RMS 0.000939482 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 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 4.99099 # 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 -0.748335 1.275757 0.175435 2 6 0 -1.470959 -0.024512 -0.197997 3 6 0 -0.706672 -1.255565 0.290910 4 6 0 0.706843 -1.255473 -0.290900 5 6 0 1.470965 -0.024310 0.197989 6 6 0 0.748158 1.275860 -0.175437 7 1 0 -1.234949 2.125712 -0.313532 8 1 0 -2.484979 -0.010366 0.213480 9 1 0 -0.644013 -1.240953 1.387042 10 1 0 1.242305 -2.168976 -0.015502 11 1 0 1.575251 -0.090599 1.288630 12 1 0 0.860904 1.434234 -1.255444 13 1 0 2.484976 -0.010025 -0.213504 14 1 0 1.234656 2.125880 0.313532 15 1 0 -0.861105 1.434111 1.255442 16 1 0 -1.575218 -0.090821 -1.288639 17 1 0 -1.242009 -2.169146 0.015526 18 1 0 0.644181 -1.240887 -1.387032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533733 0.000000 3 C 2.534297 1.529267 0.000000 4 C 2.956710 2.503341 1.528570 0.000000 5 C 2.572154 2.968455 2.503343 1.529267 0.000000 6 C 1.537077 2.572151 2.956708 2.534301 1.533733 7 H 1.094672 2.166222 3.475265 3.899164 3.493740 8 H 2.161363 1.094417 2.172301 3.463007 3.955999 9 H 2.795122 2.162387 1.098019 2.154185 2.714259 10 H 3.983126 3.463212 2.174102 1.094099 2.167362 11 H 2.916365 3.390254 2.749502 2.146153 1.097619 12 H 2.159208 2.946815 3.476136 2.861574 2.147555 13 H 3.501259 3.955993 3.463008 2.172301 1.094418 14 H 2.161952 3.493738 3.899159 3.475266 2.166221 15 H 1.097364 2.147554 2.861560 3.476132 2.946820 16 H 2.166745 1.097619 2.146154 2.749491 3.390239 17 H 3.483768 2.167363 1.094099 2.174102 3.463213 18 H 3.273210 2.714257 2.154184 1.098019 2.162388 6 7 8 9 10 6 C 0.000000 7 H 2.161951 0.000000 8 H 3.501258 2.530444 0.000000 9 H 3.273199 3.817800 2.506142 0.000000 10 H 3.483770 4.966887 4.313314 2.527164 0.000000 11 H 2.166745 3.921247 4.200934 2.501626 2.476138 12 H 1.097364 2.399570 3.929317 4.050202 3.829628 13 H 2.161362 4.290597 4.988263 3.723911 2.498901 14 H 1.094672 2.547971 4.290599 4.002173 4.307449 15 H 2.159210 1.754922 2.410220 2.687083 4.361407 16 H 2.916353 2.445330 1.757982 3.057649 3.725325 17 H 3.983126 4.307451 2.498898 1.760738 2.484508 18 H 2.795136 4.002190 3.723905 3.058584 1.760738 11 12 13 14 15 11 H 0.000000 12 H 3.050855 0.000000 13 H 1.757981 2.410214 0.000000 14 H 2.445323 1.754921 2.530447 0.000000 15 H 2.874312 3.044645 3.929325 2.399574 0.000000 16 H 4.070353 2.874298 4.200908 3.921239 3.050856 17 H 3.725332 4.361416 4.313314 4.966883 3.829613 18 H 3.057649 2.687110 2.506136 3.817814 4.050206 16 17 18 16 H 0.000000 17 H 2.476148 0.000000 18 H 2.501613 2.527162 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3138428 4.2930650 2.4520408 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.6310019440 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.6195335364 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.748335 1.275757 0.175435 2 C 2 1.925 1.100 -1.470959 -0.024512 -0.197997 3 C 3 1.925 1.100 -0.706672 -1.255565 0.290910 4 C 4 1.925 1.100 0.706843 -1.255473 -0.290900 5 C 5 1.925 1.100 1.470965 -0.024310 0.197989 6 C 6 1.925 1.100 0.748158 1.275860 -0.175437 7 H 7 1.443 1.100 -1.234949 2.125712 -0.313532 8 H 8 1.443 1.100 -2.484979 -0.010366 0.213480 9 H 9 1.443 1.100 -0.644013 -1.240953 1.387042 10 H 10 1.443 1.100 1.242305 -2.168976 -0.015502 11 H 11 1.443 1.100 1.575251 -0.090599 1.288630 12 H 12 1.443 1.100 0.860904 1.434234 -1.255444 13 H 13 1.443 1.100 2.484976 -0.010025 -0.213504 14 H 14 1.443 1.100 1.234656 2.125880 0.313532 15 H 15 1.443 1.100 -0.861105 1.434111 1.255442 16 H 16 1.443 1.100 -1.575218 -0.090821 -1.288639 17 H 17 1.443 1.100 -1.242009 -2.169146 0.015526 18 H 18 1.443 1.100 0.644181 -1.240887 -1.387032 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00562 SCF Done: E(RwB97XD) = -235.869149249 A.U. after 8 cycles Convg = 0.7739D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.45D+01 2.19D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.15D+00 3.10D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.29D-02 3.73D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.24D-04 5.16D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 8.15D-07 2.39D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.55D-09 8.80D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 32 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.47D-11 7.28D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 6.55D-14 4.78D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.43D-16 3.48D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 361 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.94 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000955830 -0.000527707 0.003366125 2 6 0.000532795 0.001041108 -0.000723380 3 6 -0.000780295 -0.000301355 -0.001815357 4 6 0.000780258 -0.000301107 0.001815167 5 6 -0.000533084 0.001040945 0.000723776 6 6 -0.000955509 -0.000527977 -0.003366325 7 1 -0.000059035 0.000115058 0.000838107 8 1 -0.000011794 0.000030100 -0.000214868 9 1 -0.000300976 -0.000204727 -0.000151129 10 1 0.000026944 0.000042017 0.000408088 11 1 -0.000223988 0.000334259 0.000078306 12 1 -0.000505351 -0.000528784 -0.000331132 13 1 0.000011801 0.000030078 0.000214960 14 1 0.000059043 0.000115064 -0.000838159 15 1 0.000505449 -0.000528654 0.000331114 16 1 0.000223865 0.000334297 -0.000078268 17 1 -0.000026959 0.000042012 -0.000408137 18 1 0.000301004 -0.000204630 0.000151114 ------------------------------------------------------------------- Cartesian Forces: Max 0.003366325 RMS 0.000867369 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 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 5.11577 # 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 -0.746257 1.274544 0.182436 2 6 0 -1.469839 -0.022300 -0.199453 3 6 0 -0.708334 -1.256204 0.287005 4 6 0 0.708505 -1.256111 -0.286995 5 6 0 1.469844 -0.022098 0.199446 6 6 0 0.746080 1.274646 -0.182439 7 1 0 -1.236988 2.129623 -0.293277 8 1 0 -2.485368 -0.009585 0.208309 9 1 0 -0.651651 -1.246264 1.383514 10 1 0 1.243110 -2.168117 -0.004972 11 1 0 1.569813 -0.082196 1.290892 12 1 0 0.848418 1.421294 -1.265226 13 1 0 2.485365 -0.009245 -0.208330 14 1 0 1.236695 2.129791 0.293276 15 1 0 -0.848617 1.421174 1.265223 16 1 0 -1.569784 -0.082417 -1.290900 17 1 0 -1.242814 -2.168287 0.004995 18 1 0 0.651820 -1.246195 -1.383503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533368 0.000000 3 C 2.533191 1.529395 0.000000 4 C 2.956503 2.505021 1.528695 0.000000 5 C 2.567620 2.966623 2.505023 1.529395 0.000000 6 C 1.536295 2.567617 2.956501 2.533195 1.533368 7 H 1.094660 2.166517 3.475633 3.904891 3.492795 8 H 2.161981 1.094409 2.172119 3.464098 3.955241 9 H 2.793923 2.161782 1.098017 2.154233 2.720540 10 H 3.980530 3.464454 2.173700 1.094118 2.167623 11 H 2.904065 3.385882 2.752460 2.147011 1.097661 12 H 2.158761 2.931578 3.464375 2.853946 2.148212 13 H 3.499170 3.955236 3.464099 2.172118 1.094409 14 H 2.162367 3.492793 3.904886 3.475634 2.166516 15 H 1.097454 2.148211 2.853934 3.464371 2.931583 16 H 2.165701 1.097661 2.147012 2.752451 3.385869 17 H 3.482978 2.167624 1.094118 2.173700 3.464455 18 H 3.280383 2.720538 2.154233 1.098017 2.161782 6 7 8 9 10 6 C 0.000000 7 H 2.162366 0.000000 8 H 3.499170 2.527103 0.000000 9 H 3.280373 3.814559 2.504595 0.000000 10 H 3.482980 4.970370 4.313502 2.523455 0.000000 11 H 2.165701 3.908947 4.197827 2.509689 2.477310 12 H 1.097454 2.407350 3.915718 4.047455 3.824643 13 H 2.161980 4.293936 4.988163 3.728949 2.499056 14 H 1.094660 2.542273 4.293937 4.018982 4.308249 15 H 2.158763 1.755465 2.417249 2.677314 4.344161 16 H 2.904055 2.449311 1.758188 3.057776 3.730433 17 H 3.980530 4.308251 2.499053 1.760657 2.485945 18 H 2.793937 4.018997 3.728943 3.058663 1.760657 11 12 13 14 15 11 H 0.000000 12 H 3.051988 0.000000 13 H 1.758188 2.417243 0.000000 14 H 2.449304 1.755464 2.527106 0.000000 15 H 2.847734 3.046818 3.915725 2.407352 0.000000 16 H 4.064815 2.847720 4.197803 3.908939 3.051989 17 H 3.730440 4.344169 4.313501 4.970367 3.824630 18 H 3.057776 2.677338 2.504589 3.814571 4.047459 16 17 18 16 H 0.000000 17 H 2.477318 0.000000 18 H 2.509678 2.523454 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3150104 4.2968844 2.4544107 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.6922318087 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.6807482368 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.746257 1.274544 0.182436 2 C 2 1.925 1.100 -1.469839 -0.022300 -0.199453 3 C 3 1.925 1.100 -0.708334 -1.256204 0.287005 4 C 4 1.925 1.100 0.708505 -1.256111 -0.286995 5 C 5 1.925 1.100 1.469844 -0.022098 0.199446 6 C 6 1.925 1.100 0.746080 1.274646 -0.182439 7 H 7 1.443 1.100 -1.236988 2.129623 -0.293277 8 H 8 1.443 1.100 -2.485368 -0.009585 0.208309 9 H 9 1.443 1.100 -0.651651 -1.246264 1.383514 10 H 10 1.443 1.100 1.243110 -2.168117 -0.004972 11 H 11 1.443 1.100 1.569813 -0.082196 1.290892 12 H 12 1.443 1.100 0.848418 1.421294 -1.265226 13 H 13 1.443 1.100 2.485365 -0.009245 -0.208330 14 H 14 1.443 1.100 1.236695 2.129791 0.293276 15 H 15 1.443 1.100 -0.848617 1.421174 1.265223 16 H 16 1.443 1.100 -1.569784 -0.082417 -1.290900 17 H 17 1.443 1.100 -1.242814 -2.168287 0.004995 18 H 18 1.443 1.100 0.651820 -1.246195 -1.383503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00562 SCF Done: E(RwB97XD) = -235.869460864 A.U. after 8 cycles Convg = 0.7572D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.45D+01 2.22D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.15D+00 3.12D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.29D-02 3.75D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.25D-04 5.22D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 8.25D-07 2.42D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.59D-09 8.96D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 32 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.49D-11 7.47D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 6.63D-14 4.86D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.46D-16 3.59D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 361 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.94 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000887650 -0.000473852 0.003043515 2 6 0.000470375 0.000968875 -0.000611228 3 6 -0.000728187 -0.000295272 -0.001714883 4 6 0.000728141 -0.000295042 0.001714712 5 6 -0.000470646 0.000968729 0.000611598 6 6 -0.000887336 -0.000474091 -0.003043713 7 1 -0.000044911 0.000093101 0.000758920 8 1 -0.000008549 0.000029499 -0.000185234 9 1 -0.000283915 -0.000199576 -0.000147032 10 1 0.000022042 0.000042568 0.000388861 11 1 -0.000194730 0.000308920 0.000063291 12 1 -0.000460324 -0.000474294 -0.000284482 13 1 0.000008554 0.000029476 0.000185321 14 1 0.000044921 0.000093104 -0.000758966 15 1 0.000460417 -0.000474177 0.000284466 16 1 0.000194615 0.000308953 -0.000063257 17 1 -0.000022057 0.000042565 -0.000388907 18 1 0.000283940 -0.000199485 0.000147018 ------------------------------------------------------------------- Cartesian Forces: Max 0.003043713 RMS 0.000792094 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 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 5.24055 # 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 -0.744138 1.273341 0.189376 2 6 0 -1.468756 -0.020042 -0.200795 3 6 0 -0.710037 -1.256887 0.282952 4 6 0 0.710208 -1.256794 -0.282942 5 6 0 1.468761 -0.019840 0.200788 6 6 0 0.743963 1.273443 -0.189379 7 1 0 -1.238840 2.133309 -0.273195 8 1 0 -2.485698 -0.008749 0.203445 9 1 0 -0.659561 -1.251945 1.379794 10 1 0 1.243876 -2.167189 0.006060 11 1 0 1.564652 -0.073671 1.292967 12 1 0 0.835939 1.408568 -1.274676 13 1 0 2.485697 -0.008409 -0.203465 14 1 0 1.238547 2.133478 0.273193 15 1 0 -0.836135 1.408451 1.274673 16 1 0 -1.564626 -0.073891 -1.292975 17 1 0 -1.243580 -2.167358 -0.006039 18 1 0 0.659730 -1.251874 -1.379785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533018 0.000000 3 C 2.532187 1.529527 0.000000 4 C 2.956314 2.506828 1.528833 0.000000 5 C 2.563078 2.964840 2.506829 1.529526 0.000000 6 C 1.535545 2.563076 2.956312 2.532191 1.533018 7 H 1.094644 2.166800 3.475969 3.910457 3.491677 8 H 2.162634 1.094399 2.171899 3.465257 3.954476 9 H 2.793084 2.161168 1.098014 2.154294 2.727249 10 H 3.977820 3.465746 2.173268 1.094140 2.167855 11 H 2.891863 3.381681 2.755783 2.147870 1.097701 12 H 2.158327 2.916464 3.452665 2.846665 2.148909 13 H 3.497005 3.954471 3.465257 2.171898 1.094399 14 H 2.162846 3.491676 3.910453 3.475970 2.166799 15 H 1.097538 2.148909 2.846654 3.452662 2.916469 16 H 2.164624 1.097701 2.147870 2.755775 3.381669 17 H 3.482247 2.167856 1.094140 2.173268 3.465747 18 H 3.287829 2.727248 2.154293 1.098014 2.161168 6 7 8 9 10 6 C 0.000000 7 H 2.162845 0.000000 8 H 3.497004 2.523936 0.000000 9 H 3.287821 3.811546 2.502821 0.000000 10 H 3.482248 4.973544 4.313647 2.519501 0.000000 11 H 2.164623 3.896561 4.194831 2.518530 2.478274 12 H 1.097538 2.415143 3.902166 4.044881 3.820044 13 H 2.162633 4.296974 4.988020 3.734399 2.499269 14 H 1.094644 2.536924 4.296976 4.035897 4.308958 15 H 2.158329 1.755986 2.424262 2.668321 4.326780 16 H 2.891853 2.453124 1.758377 3.057883 3.735916 17 H 3.977820 4.308960 2.499267 1.760566 2.487486 18 H 2.793096 4.035910 3.734394 3.058726 1.760566 11 12 13 14 15 11 H 0.000000 12 H 3.053006 0.000000 13 H 1.758377 2.424257 0.000000 14 H 2.453118 1.755986 2.523938 0.000000 15 H 2.821489 3.048772 3.902172 2.415146 0.000000 16 H 4.059492 2.821477 4.194810 3.896555 3.053007 17 H 3.735922 4.326788 4.313646 4.973542 3.820032 18 H 3.057883 2.668342 2.502816 3.811557 4.044884 16 17 18 16 H 0.000000 17 H 2.478282 0.000000 18 H 2.518519 2.519500 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3160252 4.3005741 2.4566649 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.7501616513 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.7386638917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.744138 1.273341 0.189376 2 C 2 1.925 1.100 -1.468756 -0.020042 -0.200795 3 C 3 1.925 1.100 -0.710037 -1.256887 0.282952 4 C 4 1.925 1.100 0.710208 -1.256794 -0.282942 5 C 5 1.925 1.100 1.468761 -0.019840 0.200788 6 C 6 1.925 1.100 0.743963 1.273443 -0.189379 7 H 7 1.443 1.100 -1.238840 2.133309 -0.273195 8 H 8 1.443 1.100 -2.485698 -0.008749 0.203445 9 H 9 1.443 1.100 -0.659561 -1.251945 1.379794 10 H 10 1.443 1.100 1.243876 -2.167189 0.006060 11 H 11 1.443 1.100 1.564652 -0.073671 1.292967 12 H 12 1.443 1.100 0.835939 1.408568 -1.274676 13 H 13 1.443 1.100 2.485697 -0.008409 -0.203465 14 H 14 1.443 1.100 1.238547 2.133478 0.273193 15 H 15 1.443 1.100 -0.836135 1.408451 1.274673 16 H 16 1.443 1.100 -1.564626 -0.073891 -1.292975 17 H 17 1.443 1.100 -1.243580 -2.167358 -0.006039 18 H 18 1.443 1.100 0.659730 -1.251874 -1.379785 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00562 SCF Done: E(RwB97XD) = -235.869742945 A.U. after 8 cycles Convg = 0.7409D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.45D+01 2.24D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.16D+00 3.14D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.29D-02 3.77D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.27D-04 5.28D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 8.34D-07 2.45D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.62D-09 9.13D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 32 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.51D-11 7.65D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 6.71D-14 4.95D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.49D-16 3.71D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 361 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.94 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000811568 -0.000417988 0.002713489 2 6 0.000406002 0.000888812 -0.000504546 3 6 -0.000671120 -0.000285317 -0.001599851 4 6 0.000671070 -0.000285107 0.001599701 5 6 -0.000406248 0.000888684 0.000504889 6 6 -0.000811274 -0.000418193 -0.002713683 7 1 -0.000032071 0.000072610 0.000677685 8 1 -0.000005771 0.000028370 -0.000156101 9 1 -0.000264590 -0.000191796 -0.000141919 10 1 0.000016952 0.000042896 0.000365688 11 1 -0.000165510 0.000281562 0.000049134 12 1 -0.000413188 -0.000419184 -0.000239108 13 1 0.000005775 0.000028347 0.000156183 14 1 0.000032083 0.000072611 -0.000677725 15 1 0.000413274 -0.000419080 0.000239092 16 1 0.000165403 0.000281589 -0.000049103 17 1 -0.000016967 0.000042895 -0.000365730 18 1 0.000264612 -0.000191711 0.000141906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002713683 RMS 0.000713976 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 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 5.36533 # 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 -0.741985 1.272151 0.196245 2 6 0 -1.467721 -0.017739 -0.202017 3 6 0 -0.711783 -1.257617 0.278741 4 6 0 0.711953 -1.257523 -0.278731 5 6 0 1.467725 -0.017538 0.202011 6 6 0 0.741811 1.272252 -0.196248 7 1 0 -1.240507 2.136775 -0.253316 8 1 0 -2.485973 -0.007859 0.198923 9 1 0 -0.667757 -1.258016 1.375868 10 1 0 1.244593 -2.166184 0.017621 11 1 0 1.559807 -0.065030 1.294848 12 1 0 0.823487 1.396077 -1.283791 13 1 0 2.485971 -0.007520 -0.198940 14 1 0 1.240214 2.136944 0.253313 15 1 0 -0.823680 1.395963 1.283788 16 1 0 -1.559784 -0.065250 -1.294855 17 1 0 -1.244298 -2.166354 -0.017601 18 1 0 0.667927 -1.257943 -1.375859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532685 0.000000 3 C 2.531293 1.529662 0.000000 4 C 2.956145 2.508771 1.528986 0.000000 5 C 2.558545 2.963121 2.508772 1.529662 0.000000 6 C 1.534829 2.558543 2.956144 2.531296 1.532684 7 H 1.094625 2.167069 3.476281 3.915866 3.490402 8 H 2.163314 1.094389 2.171639 3.466489 3.953711 9 H 2.792628 2.160544 1.098011 2.154368 2.734413 10 H 3.974990 3.467089 2.172805 1.094164 2.168056 11 H 2.879797 3.377687 2.759503 2.148731 1.097737 12 H 2.157908 2.901508 3.441025 2.839750 2.149642 13 H 3.494772 3.953707 3.466490 2.171639 1.094389 14 H 2.163386 3.490401 3.915863 3.476282 2.167068 15 H 1.097613 2.149642 2.839741 3.441021 2.901511 16 H 2.163519 1.097737 2.148732 2.759495 3.377676 17 H 3.481575 2.168057 1.094164 2.172805 3.467089 18 H 3.295563 2.734411 2.154367 1.098011 2.160545 6 7 8 9 10 6 C 0.000000 7 H 2.163386 0.000000 8 H 3.494772 2.520944 0.000000 9 H 3.295556 3.808791 2.500800 0.000000 10 H 3.481577 4.976403 4.313741 2.515291 0.000000 11 H 2.163518 3.884137 4.191975 2.528205 2.479015 12 H 1.097613 2.422928 3.888702 4.042501 3.815850 13 H 2.163312 4.299721 4.987838 3.740290 2.499550 14 H 1.094625 2.531926 4.299722 4.052930 4.309580 15 H 2.157910 1.756484 2.431227 2.660150 4.309272 16 H 2.879790 2.456757 1.758548 3.057968 3.741798 17 H 3.974991 4.309582 2.499548 1.760463 2.489140 18 H 2.792638 4.052941 3.740286 3.058767 1.760463 11 12 13 14 15 11 H 0.000000 12 H 3.053913 0.000000 13 H 1.758548 2.431222 0.000000 14 H 2.456751 1.756483 2.520946 0.000000 15 H 2.795646 3.050512 3.888707 2.422931 0.000000 16 H 4.054431 2.795636 4.191957 3.884131 3.053914 17 H 3.741802 4.309280 4.313741 4.976401 3.815840 18 H 3.057967 2.660169 2.500796 3.808801 4.042503 16 17 18 16 H 0.000000 17 H 2.479022 0.000000 18 H 2.528196 2.515290 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3168819 4.3041003 2.4587819 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.8042847748 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.7927739190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.741985 1.272151 0.196245 2 C 2 1.925 1.100 -1.467721 -0.017739 -0.202017 3 C 3 1.925 1.100 -0.711783 -1.257617 0.278741 4 C 4 1.925 1.100 0.711953 -1.257523 -0.278731 5 C 5 1.925 1.100 1.467725 -0.017538 0.202011 6 C 6 1.925 1.100 0.741811 1.272252 -0.196248 7 H 7 1.443 1.100 -1.240507 2.136775 -0.253316 8 H 8 1.443 1.100 -2.485973 -0.007859 0.198923 9 H 9 1.443 1.100 -0.667757 -1.258016 1.375868 10 H 10 1.443 1.100 1.244593 -2.166184 0.017621 11 H 11 1.443 1.100 1.559807 -0.065030 1.294848 12 H 12 1.443 1.100 0.823487 1.396077 -1.283791 13 H 13 1.443 1.100 2.485971 -0.007520 -0.198940 14 H 14 1.443 1.100 1.240214 2.136944 0.253313 15 H 15 1.443 1.100 -0.823680 1.395963 1.283788 16 H 16 1.443 1.100 -1.559784 -0.065250 -1.294855 17 H 17 1.443 1.100 -1.244298 -2.166354 -0.017601 18 H 18 1.443 1.100 0.667927 -1.257943 -1.375859 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00562 SCF Done: E(RwB97XD) = -235.869994643 A.U. after 8 cycles Convg = 0.7251D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.45D+01 2.26D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.16D+00 3.16D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.29D-02 3.78D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.28D-04 5.33D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 8.43D-07 2.48D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.65D-09 9.30D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 32 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.53D-11 7.82D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 6.79D-14 5.02D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.52D-16 3.82D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 361 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.94 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000728151 -0.000360836 0.002378113 2 6 0.000340631 0.000801253 -0.000404566 3 6 -0.000608997 -0.000271026 -0.001469537 4 6 0.000608949 -0.000270838 0.001469409 5 6 -0.000340848 0.000801140 0.000404878 6 6 -0.000727887 -0.000361011 -0.002378298 7 1 -0.000020511 0.000053658 0.000594997 8 1 -0.000003484 0.000026696 -0.000127891 9 1 -0.000242879 -0.000181131 -0.000135708 10 1 0.000011735 0.000042964 0.000338299 11 1 -0.000136768 0.000252322 0.000036016 12 1 -0.000364347 -0.000363934 -0.000195388 13 1 0.000003488 0.000026675 0.000127967 14 1 0.000020522 0.000053658 -0.000595033 15 1 0.000364425 -0.000363844 0.000195374 16 1 0.000136670 0.000252343 -0.000035989 17 1 -0.000011749 0.000042965 -0.000338337 18 1 0.000242899 -0.000181053 0.000135696 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378298 RMS 0.000633324 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 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 5.49011 # 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 -0.739803 1.270977 0.203034 2 6 0 -1.466745 -0.015395 -0.203112 3 6 0 -0.713573 -1.258394 0.274363 4 6 0 0.713744 -1.258300 -0.274354 5 6 0 1.466749 -0.015194 0.203108 6 6 0 0.739629 1.271078 -0.203038 7 1 0 -1.241991 2.140026 -0.233674 8 1 0 -2.486194 -0.006917 0.194780 9 1 0 -0.676258 -1.264496 1.371717 10 1 0 1.245251 -2.165096 0.029736 11 1 0 1.555324 -0.056281 1.296527 12 1 0 0.811088 1.383843 -1.292569 13 1 0 2.486192 -0.006578 -0.194794 14 1 0 1.241699 2.140196 0.233669 15 1 0 -0.811279 1.383732 1.292565 16 1 0 -1.555305 -0.056499 -1.296533 17 1 0 -1.244956 -2.165266 -0.029718 18 1 0 0.676428 -1.264419 -1.371708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532369 0.000000 3 C 2.530512 1.529803 0.000000 4 C 2.956000 2.510860 1.529157 0.000000 5 C 2.554037 2.961486 2.510861 1.529803 0.000000 6 C 1.534148 2.554036 2.955999 2.530515 1.532368 7 H 1.094602 2.167323 3.476577 3.921119 3.488986 8 H 2.164015 1.094379 2.171339 3.467801 3.952960 9 H 2.792576 2.159910 1.098005 2.154458 2.742057 10 H 3.972036 3.468480 2.172312 1.094189 2.168224 11 H 2.867917 3.373943 2.763655 2.149599 1.097771 12 H 2.157505 2.886747 3.429473 2.833224 2.150406 13 H 3.492486 3.952956 3.467801 2.171338 1.094379 14 H 2.163984 3.488985 3.921116 3.476578 2.167322 15 H 1.097680 2.150406 2.833216 3.429469 2.886749 16 H 2.162392 1.097771 2.149599 2.763649 3.373934 17 H 3.480965 2.168225 1.094189 2.172312 3.468481 18 H 3.303597 2.742056 2.154458 1.098005 2.159911 6 7 8 9 10 6 C 0.000000 7 H 2.163984 0.000000 8 H 3.492486 2.518130 0.000000 9 H 3.303592 3.806324 2.498511 0.000000 10 H 3.480966 4.978939 4.313775 2.510814 0.000000 11 H 2.162391 3.871724 4.189290 2.538778 2.479517 12 H 1.097680 2.430679 3.875369 4.040336 3.812081 13 H 2.164014 4.302182 4.987624 3.746652 2.499910 14 H 1.094602 2.527276 4.302184 4.070090 4.310120 15 H 2.157506 1.756957 2.438109 2.652849 4.291647 16 H 2.867911 2.460195 1.758700 3.058028 3.748104 17 H 3.972037 4.310122 2.499908 1.760348 2.490917 18 H 2.792585 4.070099 3.746649 3.058781 1.760348 11 12 13 14 15 11 H 0.000000 12 H 3.054712 0.000000 13 H 1.758700 2.438105 0.000000 14 H 2.460190 1.756957 2.518131 0.000000 15 H 2.770282 3.052046 3.875373 2.430681 0.000000 16 H 4.049688 2.770273 4.189274 3.871720 3.054713 17 H 3.748108 4.291653 4.313775 4.978938 3.812072 18 H 3.058028 2.652865 2.498507 3.806333 4.040338 16 17 18 16 H 0.000000 17 H 2.479523 0.000000 18 H 2.538770 2.510813 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3175789 4.3074231 2.4607384 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.8540638191 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.8425410770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.739803 1.270977 0.203034 2 C 2 1.925 1.100 -1.466745 -0.015395 -0.203112 3 C 3 1.925 1.100 -0.713573 -1.258394 0.274363 4 C 4 1.925 1.100 0.713744 -1.258300 -0.274354 5 C 5 1.925 1.100 1.466749 -0.015194 0.203108 6 C 6 1.925 1.100 0.739629 1.271078 -0.203038 7 H 7 1.443 1.100 -1.241991 2.140026 -0.233674 8 H 8 1.443 1.100 -2.486194 -0.006917 0.194780 9 H 9 1.443 1.100 -0.676258 -1.264496 1.371717 10 H 10 1.443 1.100 1.245251 -2.165096 0.029736 11 H 11 1.443 1.100 1.555324 -0.056281 1.296527 12 H 12 1.443 1.100 0.811088 1.383843 -1.292569 13 H 13 1.443 1.100 2.486192 -0.006578 -0.194794 14 H 14 1.443 1.100 1.241699 2.140196 0.233669 15 H 15 1.443 1.100 -0.811279 1.383732 1.292565 16 H 16 1.443 1.100 -1.555305 -0.056499 -1.296533 17 H 17 1.443 1.100 -1.244956 -2.165266 -0.029718 18 H 18 1.443 1.100 0.676428 -1.264419 -1.371708 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00562 SCF Done: E(RwB97XD) = -235.870215238 A.U. after 8 cycles Convg = 0.7097D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.45D+01 2.28D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.16D+00 3.18D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.28D-02 3.80D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.28D-04 5.38D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 8.51D-07 2.50D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.67D-09 9.46D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 32 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.54D-11 7.97D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 6.85D-14 5.08D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.55D-16 3.95D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 361 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.94 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000638227 -0.000303244 0.002039627 2 6 0.000275371 0.000706631 -0.000312613 3 6 -0.000541732 -0.000251977 -0.001323176 4 6 0.000541691 -0.000251813 0.001323069 5 6 -0.000275554 0.000706532 0.000312890 6 6 -0.000638003 -0.000303393 -0.002039799 7 1 -0.000010278 0.000036308 0.000511473 8 1 -0.000001705 0.000024472 -0.000101060 9 1 -0.000218639 -0.000167324 -0.000128277 10 1 0.000006468 0.000042723 0.000306421 11 1 -0.000108978 0.000221331 0.000024095 12 1 -0.000314114 -0.000308951 -0.000153686 13 1 0.000001707 0.000024453 0.000101128 14 1 0.000010288 0.000036306 -0.000511504 15 1 0.000314182 -0.000308873 0.000153673 16 1 0.000108891 0.000221347 -0.000024072 17 1 -0.000006480 0.000042725 -0.000306455 18 1 0.000218657 -0.000167254 0.000128266 ------------------------------------------------------------------- Cartesian Forces: Max 0.002039799 RMS 0.000550460 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 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 5.61489 # 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 -0.737596 1.269821 0.209731 2 6 0 -1.465842 -0.013012 -0.204075 3 6 0 -0.715409 -1.259218 0.269809 4 6 0 0.715580 -1.259123 -0.269800 5 6 0 1.465845 -0.012812 0.204071 6 6 0 0.737423 1.269921 -0.209736 7 1 0 -1.243292 2.143068 -0.214307 8 1 0 -2.486363 -0.005926 0.191057 9 1 0 -0.685078 -1.271400 1.367321 10 1 0 1.245837 -2.163915 0.042434 11 1 0 1.551256 -0.047429 1.297996 12 1 0 0.798770 1.371891 -1.301005 13 1 0 2.486362 -0.005588 -0.191069 14 1 0 1.243000 2.143237 0.214301 15 1 0 -0.798958 1.371783 1.301000 16 1 0 -1.551240 -0.047647 -1.298001 17 1 0 -1.245543 -2.164085 -0.042417 18 1 0 0.685250 -1.271320 -1.367312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532070 0.000000 3 C 2.529850 1.529949 0.000000 4 C 2.955880 2.513108 1.529348 0.000000 5 C 2.549575 2.959962 2.513110 1.529949 0.000000 6 C 1.533504 2.549574 2.955880 2.529852 1.532070 7 H 1.094576 2.167560 3.476863 3.926215 3.487446 8 H 2.164732 1.094369 2.170996 3.469198 3.952236 9 H 2.792951 2.159263 1.097999 2.154567 2.750212 10 H 3.968947 3.469922 2.171788 1.094217 2.168358 11 H 2.856276 3.370502 2.768280 2.150475 1.097800 12 H 2.157119 2.872226 3.418030 2.827108 2.151196 13 H 3.490160 3.952233 3.469198 2.170995 1.094369 14 H 2.164633 3.487446 3.926213 3.476864 2.167559 15 H 1.097738 2.151196 2.827101 3.418026 2.872227 16 H 2.161249 1.097800 2.150475 2.768275 3.370495 17 H 3.480417 2.168359 1.094217 2.171788 3.469922 18 H 3.311942 2.750210 2.154566 1.097999 2.159263 6 7 8 9 10 6 C 0.000000 7 H 2.164633 0.000000 8 H 3.490161 2.515496 0.000000 9 H 3.311937 3.804174 2.495926 0.000000 10 H 3.480418 4.981143 4.313737 2.506061 0.000000 11 H 2.161248 3.859383 4.186814 2.550314 2.479764 12 H 1.097738 2.438368 3.862218 4.038409 3.808756 13 H 2.164731 4.304368 4.987386 3.753517 2.500360 14 H 1.094576 2.522964 4.304369 4.087381 4.310581 15 H 2.157120 1.757404 2.444871 2.646466 4.273913 16 H 2.856272 2.463424 1.758832 3.058062 3.754863 17 H 3.968948 4.310582 2.500359 1.760218 2.492825 18 H 2.792958 4.087388 3.753514 3.058760 1.760218 11 12 13 14 15 11 H 0.000000 12 H 3.055407 0.000000 13 H 1.758832 2.444867 0.000000 14 H 2.463420 1.757404 2.515497 0.000000 15 H 2.745483 3.053386 3.862221 2.438370 0.000000 16 H 4.045329 2.745477 4.186801 3.859380 3.055408 17 H 3.754867 4.273919 4.313737 4.981142 3.808749 18 H 3.058062 2.646479 2.495923 3.804181 4.038410 16 17 18 16 H 0.000000 17 H 2.479768 0.000000 18 H 2.550308 2.506060 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3181193 4.3104946 2.4625096 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.8989140083 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.8873807159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.737596 1.269821 0.209731 2 C 2 1.925 1.100 -1.465842 -0.013012 -0.204075 3 C 3 1.925 1.100 -0.715409 -1.259218 0.269809 4 C 4 1.925 1.100 0.715580 -1.259123 -0.269800 5 C 5 1.925 1.100 1.465845 -0.012812 0.204071 6 C 6 1.925 1.100 0.737423 1.269921 -0.209736 7 H 7 1.443 1.100 -1.243292 2.143068 -0.214307 8 H 8 1.443 1.100 -2.486363 -0.005926 0.191057 9 H 9 1.443 1.100 -0.685078 -1.271400 1.367321 10 H 10 1.443 1.100 1.245837 -2.163915 0.042434 11 H 11 1.443 1.100 1.551256 -0.047429 1.297996 12 H 12 1.443 1.100 0.798770 1.371891 -1.301005 13 H 13 1.443 1.100 2.486362 -0.005588 -0.191069 14 H 14 1.443 1.100 1.243000 2.143237 0.214301 15 H 15 1.443 1.100 -0.798958 1.371783 1.301000 16 H 16 1.443 1.100 -1.551240 -0.047647 -1.298001 17 H 17 1.443 1.100 -1.245543 -2.164085 -0.042417 18 H 18 1.443 1.100 0.685250 -1.271320 -1.367312 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00562 SCF Done: E(RwB97XD) = -235.870404122 A.U. after 8 cycles Convg = 0.6949D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.45D+01 2.29D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.16D+00 3.19D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.28D-02 3.81D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.29D-04 5.43D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 8.58D-07 2.53D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.70D-09 9.62D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 32 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.56D-11 8.11D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 6.91D-14 5.16D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.57D-16 4.06D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 361 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.94 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000542546 -0.000245973 0.001700125 2 6 0.000211553 0.000605431 -0.000229974 3 6 -0.000469242 -0.000227878 -0.001159881 4 6 0.000469209 -0.000227744 0.001159796 5 6 -0.000211700 0.000605343 0.000230210 6 6 -0.000542366 -0.000246102 -0.001700278 7 1 -0.000001401 0.000020604 0.000427750 8 1 -0.000000431 0.000021709 -0.000076098 9 1 -0.000191720 -0.000150135 -0.000119476 10 1 0.000001247 0.000042115 0.000269766 11 1 -0.000082664 0.000188728 0.000013519 12 1 -0.000262853 -0.000254620 -0.000114249 13 1 0.000000433 0.000021693 0.000076157 14 1 0.000001410 0.000020600 -0.000427777 15 1 0.000262910 -0.000254555 0.000114238 16 1 0.000082590 0.000188741 -0.000013500 17 1 -0.000001257 0.000042119 -0.000269794 18 1 0.000191737 -0.000150075 0.000119466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001700278 RMS 0.000465649 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 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 5.73967 # 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 -0.735374 1.268684 0.216324 2 6 0 -1.465030 -0.010595 -0.204898 3 6 0 -0.717294 -1.260088 0.265067 4 6 0 0.717464 -1.259992 -0.265058 5 6 0 1.465032 -0.010395 0.204895 6 6 0 0.735201 1.268784 -0.216330 7 1 0 -1.244408 2.145905 -0.195260 8 1 0 -2.486487 -0.004891 0.187804 9 1 0 -0.694238 -1.278744 1.362656 10 1 0 1.246336 -2.162632 0.055742 11 1 0 1.547666 -0.038486 1.299246 12 1 0 0.786567 1.360248 -1.309095 13 1 0 2.486486 -0.004554 -0.187813 14 1 0 1.244117 2.146074 0.195253 15 1 0 -0.786753 1.360143 1.309090 16 1 0 -1.547654 -0.038703 -1.299249 17 1 0 -1.246043 -2.162802 -0.055726 18 1 0 0.694410 -1.278662 -1.362647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531791 0.000000 3 C 2.529306 1.530100 0.000000 4 C 2.955786 2.515530 1.529563 0.000000 5 C 2.545183 2.958579 2.515531 1.530100 0.000000 6 C 1.532899 2.545183 2.955787 2.529308 1.531790 7 H 1.094547 2.167778 3.477145 3.931152 3.485803 8 H 2.165457 1.094359 2.170606 3.470687 3.951559 9 H 2.793772 2.158598 1.097990 2.154694 2.758906 10 H 3.965715 3.471412 2.171232 1.094248 2.168455 11 H 2.844940 3.367427 2.773424 2.151363 1.097826 12 H 2.156755 2.857998 3.406720 2.821427 2.152009 13 H 3.487813 3.951557 3.470687 2.170606 1.094359 14 H 2.165327 3.485803 3.931151 3.477146 2.167777 15 H 1.097789 2.152009 2.821421 3.406717 2.857998 16 H 2.160098 1.097826 2.151363 2.773420 3.367421 17 H 3.479927 2.168456 1.094248 2.171232 3.471413 18 H 3.320604 2.758905 2.154694 1.097990 2.158599 6 7 8 9 10 6 C 0.000000 7 H 2.165327 0.000000 8 H 3.487814 2.513050 0.000000 9 H 3.320601 3.802369 2.493017 0.000000 10 H 3.479928 4.983002 4.313613 2.501022 0.000000 11 H 2.160098 3.847180 4.184593 2.562888 2.479738 12 H 1.097789 2.445965 3.849311 4.036746 3.805897 13 H 2.165456 4.306286 4.987138 3.760920 2.500918 14 H 1.094547 2.518979 4.306287 4.104806 4.310965 15 H 2.156755 1.757822 2.451468 2.641052 4.256087 16 H 2.844937 2.466427 1.758942 3.058065 3.762109 17 H 3.965716 4.310966 2.500918 1.760073 2.494871 18 H 2.793777 4.104811 3.760917 3.058696 1.760073 11 12 13 14 15 11 H 0.000000 12 H 3.056006 0.000000 13 H 1.758942 2.451465 0.000000 14 H 2.466423 1.757822 2.513051 0.000000 15 H 2.721355 3.054542 3.849312 2.445966 0.000000 16 H 4.041434 2.721350 4.184584 3.847177 3.056006 17 H 3.762112 4.256092 4.313613 4.983002 3.805892 18 H 3.058065 2.641062 2.493015 3.802375 4.036746 16 17 18 16 H 0.000000 17 H 2.479741 0.000000 18 H 2.562883 2.501021 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3185112 4.3132558 2.4640673 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.9381736259 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.9266312552 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.735374 1.268684 0.216324 2 C 2 1.925 1.100 -1.465030 -0.010595 -0.204898 3 C 3 1.925 1.100 -0.717294 -1.260088 0.265067 4 C 4 1.925 1.100 0.717464 -1.259992 -0.265058 5 C 5 1.925 1.100 1.465032 -0.010395 0.204895 6 C 6 1.925 1.100 0.735201 1.268784 -0.216330 7 H 7 1.443 1.100 -1.244408 2.145905 -0.195260 8 H 8 1.443 1.100 -2.486487 -0.004891 0.187804 9 H 9 1.443 1.100 -0.694238 -1.278744 1.362656 10 H 10 1.443 1.100 1.246336 -2.162632 0.055742 11 H 11 1.443 1.100 1.547666 -0.038486 1.299246 12 H 12 1.443 1.100 0.786567 1.360248 -1.309095 13 H 13 1.443 1.100 2.486486 -0.004554 -0.187813 14 H 14 1.443 1.100 1.244117 2.146074 0.195253 15 H 15 1.443 1.100 -0.786753 1.360143 1.309090 16 H 16 1.443 1.100 -1.547654 -0.038703 -1.299249 17 H 17 1.443 1.100 -1.246043 -2.162802 -0.055726 18 H 18 1.443 1.100 0.694410 -1.278662 -1.362647 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00562 SCF Done: E(RwB97XD) = -235.870560777 A.U. after 8 cycles Convg = 0.6804D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.46D+01 2.30D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.16D+00 3.20D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.28D-02 3.82D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.30D-04 5.47D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 8.65D-07 2.55D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.72D-09 9.76D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 33 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.57D-11 8.22D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 6.91D-14 5.19D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.55D-16 4.12D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 362 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.93 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000441884 -0.000189558 0.001361805 2 6 0.000150857 0.000498248 -0.000157924 3 6 -0.000391426 -0.000198601 -0.000978632 4 6 0.000391398 -0.000198498 0.000978567 5 6 -0.000150967 0.000498168 0.000158115 6 6 -0.000441745 -0.000189671 -0.001361932 7 1 0.000006064 0.000006615 0.000344409 8 1 0.000000358 0.000018434 -0.000053540 9 1 -0.000161964 -0.000129377 -0.000109119 10 1 -0.000003805 0.000041071 0.000228042 11 1 -0.000058445 0.000154663 0.000004424 12 1 -0.000211066 -0.000201501 -0.000077245 13 1 -0.000000357 0.000018421 0.000053588 14 1 -0.000006056 0.000006609 -0.000344432 15 1 0.000211110 -0.000201447 0.000077237 16 1 0.000058384 0.000154673 -0.000004410 17 1 0.000003795 0.000041078 -0.000228064 18 1 0.000161979 -0.000129329 0.000109110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361932 RMS 0.000379134 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 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 5.86445 # 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 -0.733143 1.267568 0.222796 2 6 0 -1.464328 -0.008149 -0.205574 3 6 0 -0.719229 -1.261001 0.260125 4 6 0 0.719399 -1.260905 -0.260117 5 6 0 1.464330 -0.007949 0.205572 6 6 0 0.732972 1.267667 -0.222802 7 1 0 -1.245339 2.148543 -0.176585 8 1 0 -2.486569 -0.003817 0.185077 9 1 0 -0.703754 -1.286546 1.357698 10 1 0 1.246732 -2.161236 0.069690 11 1 0 1.544630 -0.029460 1.300267 12 1 0 0.774518 1.348944 -1.316833 13 1 0 2.486569 -0.003481 -0.185083 14 1 0 1.245048 2.148713 0.176577 15 1 0 -0.774702 1.348842 1.316827 16 1 0 -1.544621 -0.029677 -1.300269 17 1 0 -1.246439 -2.161406 -0.069676 18 1 0 0.703928 -1.286461 -1.357690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531531 0.000000 3 C 2.528883 1.530257 0.000000 4 C 2.955717 2.518142 1.529805 0.000000 5 C 2.540891 2.957377 2.518143 1.530257 0.000000 6 C 1.532335 2.540892 2.955717 2.528884 1.531530 7 H 1.094517 2.167975 3.477427 3.935926 3.484079 8 H 2.166183 1.094351 2.170169 3.472276 3.950954 9 H 2.795061 2.157913 1.097979 2.154843 2.768175 10 H 3.962328 3.472953 2.170643 1.094280 2.168515 11 H 2.833986 3.364794 2.779145 2.152269 1.097847 12 H 2.156415 2.844122 3.395569 2.816203 2.152839 13 H 3.485467 3.950953 3.472276 2.170169 1.094351 14 H 2.166054 3.484079 3.935925 3.477428 2.167975 15 H 1.097833 2.152838 2.816199 3.395566 2.844122 16 H 2.158950 1.097847 2.152269 2.779141 3.364790 17 H 3.479494 2.168516 1.094280 2.170642 3.472953 18 H 3.329590 2.768174 2.154842 1.097979 2.157914 6 7 8 9 10 6 C 0.000000 7 H 2.166054 0.000000 8 H 3.485467 2.510798 0.000000 9 H 3.329589 3.800944 2.489751 0.000000 10 H 3.479494 4.984503 4.313387 2.495685 0.000000 11 H 2.158950 3.835194 4.182687 2.576586 2.479421 12 H 1.097833 2.453436 3.836716 4.035370 3.803524 13 H 2.166182 4.307948 4.986895 3.768897 2.501602 14 H 1.094517 2.515303 4.307949 4.122363 4.311274 15 H 2.156415 1.758210 2.457852 2.636659 4.238182 16 H 2.833984 2.469186 1.759030 3.058033 3.769879 17 H 3.962330 4.311275 2.501602 1.759910 2.497063 18 H 2.795064 4.122366 3.768896 3.058577 1.759909 11 12 13 14 15 11 H 0.000000 12 H 3.056514 0.000000 13 H 1.759030 2.457850 0.000000 14 H 2.469183 1.758210 2.510799 0.000000 15 H 2.698016 3.055528 3.836717 2.453437 0.000000 16 H 4.038101 2.698014 4.182681 3.835193 3.056515 17 H 3.769881 4.238186 4.313386 4.984503 3.803520 18 H 3.058032 2.636666 2.489749 3.800948 4.035369 16 17 18 16 H 0.000000 17 H 2.479424 0.000000 18 H 2.576582 2.495684 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3187692 4.3156327 2.4653790 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.9710681141 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.9595182800 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.733143 1.267568 0.222796 2 C 2 1.925 1.100 -1.464328 -0.008149 -0.205574 3 C 3 1.925 1.100 -0.719229 -1.261001 0.260125 4 C 4 1.925 1.100 0.719399 -1.260905 -0.260117 5 C 5 1.925 1.100 1.464330 -0.007949 0.205572 6 C 6 1.925 1.100 0.732972 1.267667 -0.222802 7 H 7 1.443 1.100 -1.245339 2.148543 -0.176585 8 H 8 1.443 1.100 -2.486569 -0.003817 0.185077 9 H 9 1.443 1.100 -0.703754 -1.286546 1.357698 10 H 10 1.443 1.100 1.246732 -2.161236 0.069690 11 H 11 1.443 1.100 1.544630 -0.029460 1.300267 12 H 12 1.443 1.100 0.774518 1.348944 -1.316833 13 H 13 1.443 1.100 2.486569 -0.003481 -0.185083 14 H 14 1.443 1.100 1.245048 2.148713 0.176577 15 H 15 1.443 1.100 -0.774702 1.348842 1.316827 16 H 16 1.443 1.100 -1.544621 -0.029677 -1.300269 17 H 17 1.443 1.100 -1.246439 -2.161406 -0.069676 18 H 18 1.443 1.100 0.703928 -1.286461 -1.357690 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00562 SCF Done: E(RwB97XD) = -235.870684780 A.U. after 8 cycles Convg = 0.6655D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.46D+01 2.32D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.16D+00 3.21D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.28D-02 3.82D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.31D-04 5.50D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 8.70D-07 2.57D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.74D-09 9.88D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 32 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.58D-11 8.32D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 7.00D-14 5.27D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.61D-16 4.27D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 361 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.93 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337402 -0.000134545 0.001027318 2 6 0.000095566 0.000385873 -0.000097779 3 6 -0.000308190 -0.000164242 -0.000778310 4 6 0.000308164 -0.000164174 0.000778264 5 6 -0.000095642 0.000385799 0.000097921 6 6 -0.000337298 -0.000134645 -0.001027414 7 1 0.000012051 -0.000005618 0.000262120 8 1 0.000000709 0.000014698 -0.000034009 9 1 -0.000129201 -0.000104871 -0.000096996 10 1 -0.000008528 0.000039510 0.000180971 11 1 -0.000037084 0.000119315 -0.000003052 12 1 -0.000159257 -0.000150105 -0.000042831 13 1 -0.000000708 0.000014687 0.000034045 14 1 -0.000012043 -0.000005626 -0.000262139 15 1 0.000159289 -0.000150063 0.000042826 16 1 0.000037039 0.000119323 0.000003063 17 1 0.000008519 0.000039519 -0.000180986 18 1 0.000129213 -0.000104836 0.000096988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027414 RMS 0.000291214 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 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 5.98922 # 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 -0.730917 1.266473 0.229125 2 6 0 -1.463765 -0.005677 -0.206096 3 6 0 -0.721217 -1.261954 0.254970 4 6 0 0.721387 -1.261858 -0.254963 5 6 0 1.463766 -0.005478 0.206095 6 6 0 0.730746 1.266572 -0.229131 7 1 0 -1.246080 2.150989 -0.158345 8 1 0 -2.486619 -0.002712 0.182940 9 1 0 -0.713648 -1.294819 1.352418 10 1 0 1.247002 -2.159714 0.084309 11 1 0 1.542236 -0.020366 1.301048 12 1 0 0.762671 1.338010 -1.324209 13 1 0 2.486619 -0.002377 -0.182944 14 1 0 1.245790 2.151158 0.158335 15 1 0 -0.762852 1.337911 1.324203 16 1 0 -1.542230 -0.020582 -1.301049 17 1 0 -1.246710 -2.159884 -0.084296 18 1 0 0.713823 -1.294732 -1.352410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531290 0.000000 3 C 2.528578 1.530422 0.000000 4 C 2.955670 2.520965 1.530078 0.000000 5 C 2.536735 2.956406 2.520966 1.530421 0.000000 6 C 1.531815 2.536735 2.955671 2.528578 1.531290 7 H 1.094483 2.168151 3.477713 3.940531 3.482303 8 H 2.166900 1.094344 2.169683 3.473976 3.950454 9 H 2.796838 2.157203 1.097966 2.155014 2.778055 10 H 3.958775 3.474546 2.170020 1.094314 2.168537 11 H 2.823508 3.362698 2.785505 2.153198 1.097863 12 H 2.156101 2.830670 3.384604 2.811459 2.153677 13 H 3.483148 3.950453 3.473976 2.169682 1.094344 14 H 2.166806 3.482303 3.940531 3.477714 2.168150 15 H 1.097870 2.153676 2.811457 3.384601 2.830669 16 H 2.157817 1.097863 2.153199 2.785503 3.362696 17 H 3.479109 2.168537 1.094314 2.170020 3.474546 18 H 3.338906 2.778054 2.155014 1.097966 2.157203 6 7 8 9 10 6 C 0.000000 7 H 2.166806 0.000000 8 H 3.483148 2.508753 0.000000 9 H 3.338906 3.799932 2.486090 0.000000 10 H 3.479109 4.985630 4.313040 2.490039 0.000000 11 H 2.157816 3.823522 4.181166 2.591502 2.478796 12 H 1.097870 2.460744 3.824516 4.034308 3.801654 13 H 2.166899 4.309366 4.986679 3.777493 2.502434 14 H 1.094483 2.511912 4.309366 4.140048 4.311508 15 H 2.156101 1.758565 2.463965 2.633341 4.220217 16 H 2.823508 2.471680 1.759095 3.057960 3.778217 17 H 3.958776 4.311509 2.502435 1.759726 2.499406 18 H 2.796841 4.140049 3.777492 3.058393 1.759726 11 12 13 14 15 11 H 0.000000 12 H 3.056940 0.000000 13 H 1.759095 2.463964 0.000000 14 H 2.471678 1.758565 2.508753 0.000000 15 H 2.675609 3.056355 3.824516 2.460744 0.000000 16 H 4.035449 2.675608 4.181162 3.823521 3.056940 17 H 3.778219 4.220220 4.313040 4.985631 3.801652 18 H 3.057959 2.633346 2.486089 3.799934 4.034307 16 17 18 16 H 0.000000 17 H 2.478797 0.000000 18 H 2.591500 2.490038 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3189145 4.3175342 2.4664068 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.9966863963 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.9851308654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.730917 1.266473 0.229125 2 C 2 1.925 1.100 -1.463765 -0.005677 -0.206096 3 C 3 1.925 1.100 -0.721217 -1.261954 0.254970 4 C 4 1.925 1.100 0.721387 -1.261858 -0.254963 5 C 5 1.925 1.100 1.463766 -0.005478 0.206095 6 C 6 1.925 1.100 0.730746 1.266572 -0.229131 7 H 7 1.443 1.100 -1.246080 2.150989 -0.158345 8 H 8 1.443 1.100 -2.486619 -0.002712 0.182940 9 H 9 1.443 1.100 -0.713648 -1.294819 1.352418 10 H 10 1.443 1.100 1.247002 -2.159714 0.084309 11 H 11 1.443 1.100 1.542236 -0.020366 1.301048 12 H 12 1.443 1.100 0.762671 1.338010 -1.324209 13 H 13 1.443 1.100 2.486619 -0.002377 -0.182944 14 H 14 1.443 1.100 1.245790 2.151158 0.158335 15 H 15 1.443 1.100 -0.762852 1.337911 1.324203 16 H 16 1.443 1.100 -1.542230 -0.020582 -1.301049 17 H 17 1.443 1.100 -1.246710 -2.159884 -0.084296 18 H 18 1.443 1.100 0.713823 -1.294732 -1.352410 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00562 SCF Done: E(RwB97XD) = -235.870775802 A.U. after 8 cycles Convg = 0.6472D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.46D+01 2.32D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.16D+00 3.22D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.28D-02 3.83D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.31D-04 5.52D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 8.74D-07 2.58D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.75D-09 9.97D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 32 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.59D-11 8.39D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 7.04D-14 5.30D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.62D-16 4.39D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 360 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.93 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230613 -0.000081409 0.000699777 2 6 0.000048797 0.000269272 -0.000050914 3 6 -0.000219389 -0.000125127 -0.000557713 4 6 0.000219356 -0.000125095 0.000557686 5 6 -0.000048842 0.000269206 0.000051005 6 6 -0.000230534 -0.000081493 -0.000699840 7 1 0.000016486 -0.000016078 0.000181668 8 1 0.000000729 0.000010565 -0.000018249 9 1 -0.000093285 -0.000076492 -0.000082870 10 1 -0.000012733 0.000037350 0.000128254 11 1 -0.000019602 0.000082937 -0.000008817 12 1 -0.000108053 -0.000100983 -0.000011235 13 1 -0.000000729 0.000010555 0.000018272 14 1 -0.000016479 -0.000016089 -0.000181683 15 1 0.000108074 -0.000100953 0.000011233 16 1 0.000019573 0.000082944 0.000008824 17 1 0.000012724 0.000037360 -0.000128263 18 1 0.000093293 -0.000076469 0.000082863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699840 RMS 0.000202261 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 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 6.11400 # 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 -0.728709 1.265400 0.235283 2 6 0 -1.463370 -0.003187 -0.206459 3 6 0 -0.723262 -1.262942 0.249587 4 6 0 0.723431 -1.262846 -0.249580 5 6 0 1.463371 -0.002989 0.206458 6 6 0 0.728539 1.265497 -0.235290 7 1 0 -1.246628 2.153249 -0.140618 8 1 0 -2.486645 -0.001582 0.181461 9 1 0 -0.723943 -1.303581 1.346784 10 1 0 1.247126 -2.158054 0.099631 11 1 0 1.540581 -0.011219 1.301582 12 1 0 0.751083 1.327482 -1.331208 13 1 0 2.486645 -0.001249 -0.181463 14 1 0 1.246338 2.153417 0.140607 15 1 0 -0.751262 1.327387 1.331201 16 1 0 -1.540579 -0.011435 -1.301583 17 1 0 -1.246835 -2.158223 -0.099618 18 1 0 0.724118 -1.303491 -1.346776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531070 0.000000 3 C 2.528388 1.530595 0.000000 4 C 2.955643 2.524024 1.530388 0.000000 5 C 2.532756 2.955725 2.524025 1.530594 0.000000 6 C 1.531343 2.532757 2.955644 2.528388 1.531070 7 H 1.094448 2.168301 3.478006 3.944960 3.480505 8 H 2.167598 1.094339 2.169145 3.475798 3.950095 9 H 2.799128 2.156465 1.097950 2.155210 2.788588 10 H 3.955042 3.476195 2.169364 1.094350 2.168520 11 H 2.813615 3.361246 2.792577 2.154160 1.097873 12 H 2.155814 2.817720 3.373856 2.807220 2.154513 13 H 3.480888 3.950095 3.475799 2.169145 1.094339 14 H 2.167568 3.480505 3.944960 3.478007 2.168301 15 H 1.097902 2.154513 2.807219 3.373854 2.817719 16 H 2.156709 1.097873 2.154160 2.792576 3.361245 17 H 3.478765 2.168521 1.094350 2.169364 3.476195 18 H 3.348555 2.788587 2.155210 1.097950 2.156465 6 7 8 9 10 6 C 0.000000 7 H 2.167568 0.000000 8 H 3.480888 2.506925 0.000000 9 H 3.348555 3.799373 2.481995 0.000000 10 H 3.478765 4.986367 4.312553 2.484075 0.000000 11 H 2.156709 3.812270 4.180110 2.607741 2.477842 12 H 1.097902 2.467843 3.812804 4.033589 3.800306 13 H 2.167598 4.310552 4.986515 3.786751 2.503444 14 H 1.094448 2.508778 4.310552 4.157849 4.311666 15 H 2.155814 1.758888 2.469741 2.631156 4.202216 16 H 2.813615 2.473884 1.759136 3.057839 3.787172 17 H 3.955043 4.311667 2.503445 1.759520 2.501907 18 H 2.799129 4.157849 3.786750 3.058128 1.759519 11 12 13 14 15 11 H 0.000000 12 H 3.057289 0.000000 13 H 1.759136 2.469740 0.000000 14 H 2.473883 1.758888 2.506926 0.000000 15 H 2.654296 3.057035 3.812803 2.467842 0.000000 16 H 4.033611 2.654297 4.180108 3.812270 3.057289 17 H 3.787173 4.202218 4.312553 4.986368 3.800305 18 H 3.057839 2.631158 2.481994 3.799374 4.033588 16 17 18 16 H 0.000000 17 H 2.477843 0.000000 18 H 2.607739 2.484074 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3189744 4.3188546 2.4671080 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.0140051492 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 256.0024458425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.728709 1.265400 0.235283 2 C 2 1.925 1.100 -1.463370 -0.003187 -0.206459 3 C 3 1.925 1.100 -0.723262 -1.262942 0.249587 4 C 4 1.925 1.100 0.723431 -1.262846 -0.249580 5 C 5 1.925 1.100 1.463371 -0.002989 0.206458 6 C 6 1.925 1.100 0.728539 1.265497 -0.235290 7 H 7 1.443 1.100 -1.246628 2.153249 -0.140618 8 H 8 1.443 1.100 -2.486645 -0.001582 0.181461 9 H 9 1.443 1.100 -0.723943 -1.303581 1.346784 10 H 10 1.443 1.100 1.247126 -2.158054 0.099631 11 H 11 1.443 1.100 1.540581 -0.011219 1.301582 12 H 12 1.443 1.100 0.751083 1.327482 -1.331208 13 H 13 1.443 1.100 2.486645 -0.001249 -0.181463 14 H 14 1.443 1.100 1.246338 2.153417 0.140607 15 H 15 1.443 1.100 -0.751262 1.327387 1.331201 16 H 16 1.443 1.100 -1.540579 -0.011435 -1.301583 17 H 17 1.443 1.100 -1.246835 -2.158223 -0.099618 18 H 18 1.443 1.100 0.724118 -1.303491 -1.346776 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00562 SCF Done: E(RwB97XD) = -235.870833623 A.U. after 8 cycles Convg = 0.6098D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.46D+01 2.33D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.16D+00 3.23D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.28D-02 3.83D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.31D-04 5.53D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 8.76D-07 2.59D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.76D-09 1.00D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 32 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.59D-11 8.43D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 7.06D-14 5.33D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.63D-16 4.44D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 360 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.93 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123479 -0.000030574 0.000383138 2 6 0.000014665 0.000149612 -0.000018831 3 6 -0.000124875 -0.000081824 -0.000315633 4 6 0.000124831 -0.000081826 0.000315625 5 6 -0.000014684 0.000149555 0.000018873 6 6 -0.000123415 -0.000030638 -0.000383171 7 1 0.000019278 -0.000024739 0.000104028 8 1 0.000000535 0.000006117 -0.000007141 9 1 -0.000054076 -0.000044141 -0.000066504 10 1 -0.000016174 0.000034471 0.000069695 11 1 -0.000007158 0.000045811 -0.000012689 12 1 -0.000058150 -0.000054683 0.000017293 13 1 -0.000000535 0.000006108 0.000007151 14 1 -0.000019269 -0.000024751 -0.000104037 15 1 0.000058162 -0.000054665 -0.000017292 16 1 0.000007144 0.000045817 0.000012692 17 1 0.000016165 0.000034481 -0.000069698 18 1 0.000054078 -0.000044131 0.000066499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383171 RMS 0.000112926 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 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 6.23877 # 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 -0.726540 1.264348 0.241223 2 6 0 -1.463168 -0.000685 -0.206693 3 6 0 -0.725371 -1.263959 0.243947 4 6 0 0.725539 -1.263864 -0.243940 5 6 0 1.463168 -0.000489 0.206693 6 6 0 0.726371 1.264443 -0.241231 7 1 0 -1.246975 2.155329 -0.123519 8 1 0 -2.486662 -0.000437 0.180646 9 1 0 -0.734685 -1.312842 1.340750 10 1 0 1.247075 -2.156242 0.115707 11 1 0 1.539728 -0.002040 1.301897 12 1 0 0.739848 1.317399 -1.337798 13 1 0 2.486662 -0.000107 -0.180646 14 1 0 1.246688 2.155496 0.123507 15 1 0 -0.740023 1.317308 1.337790 16 1 0 -1.539728 -0.002253 -1.301897 17 1 0 -1.246788 -2.156409 -0.115695 18 1 0 0.734859 -1.312751 -1.340742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530868 0.000000 3 C 2.528309 1.530779 0.000000 4 C 2.955633 2.527340 1.530743 0.000000 5 C 2.528996 2.955390 2.527340 1.530779 0.000000 6 C 1.530919 2.528997 2.955634 2.528309 1.530868 7 H 1.094412 2.168422 3.478309 3.949201 3.478716 8 H 2.168266 1.094336 2.168558 3.477752 3.949916 9 H 2.801951 2.155695 1.097931 2.155433 2.799806 10 H 3.951119 3.477899 2.168676 1.094387 2.168466 11 H 2.804413 3.360540 2.800424 2.155160 1.097878 12 H 2.155555 2.805356 3.363361 2.803507 2.155335 13 H 3.478718 3.949916 3.477752 2.168558 1.094336 14 H 2.168324 3.478716 3.949202 3.478309 2.168422 15 H 1.097928 2.155335 2.803506 3.363360 2.805356 16 H 2.155637 1.097878 2.155160 2.800423 3.360540 17 H 3.478451 2.168466 1.094387 2.168676 3.477900 18 H 3.358532 2.799805 2.155433 1.097931 2.155695 6 7 8 9 10 6 C 0.000000 7 H 2.168324 0.000000 8 H 3.478719 2.505327 0.000000 9 H 3.358533 3.799307 2.477433 0.000000 10 H 3.478451 4.986698 4.311903 2.477786 0.000000 11 H 2.155637 3.801547 4.179596 2.625388 2.476546 12 H 1.097928 2.474685 3.801675 4.033241 3.799491 13 H 2.168266 4.311520 4.986430 3.796708 2.504659 14 H 1.094412 2.505868 4.311520 4.175750 4.311745 15 H 2.155555 1.759177 2.475112 2.630156 4.184208 16 H 2.804414 2.475770 1.759154 3.057666 3.796780 17 H 3.951120 4.311745 2.504660 1.759286 2.504576 18 H 2.801951 4.175749 3.796708 3.057770 1.759285 11 12 13 14 15 11 H 0.000000 12 H 3.057567 0.000000 13 H 1.759154 2.475112 0.000000 14 H 2.475770 1.759177 2.505328 0.000000 15 H 2.634242 3.057580 3.801674 2.474685 0.000000 16 H 4.032715 2.634243 4.179596 3.801548 3.057567 17 H 3.796781 4.184209 4.311903 4.986698 3.799491 18 H 3.057666 2.630157 2.477433 3.799307 4.033240 16 17 18 16 H 0.000000 17 H 2.476546 0.000000 18 H 2.625387 2.477786 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3194926 4.3189769 2.4674425 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.0220680826 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 256.0105070575 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.726540 1.264348 0.241223 2 C 2 1.925 1.100 -1.463168 -0.000685 -0.206693 3 C 3 1.925 1.100 -0.725371 -1.263959 0.243947 4 C 4 1.925 1.100 0.725539 -1.263864 -0.243940 5 C 5 1.925 1.100 1.463168 -0.000489 0.206693 6 C 6 1.925 1.100 0.726371 1.264443 -0.241231 7 H 7 1.443 1.100 -1.246975 2.155329 -0.123519 8 H 8 1.443 1.100 -2.486662 -0.000437 0.180646 9 H 9 1.443 1.100 -0.734685 -1.312842 1.340750 10 H 10 1.443 1.100 1.247075 -2.156242 0.115707 11 H 11 1.443 1.100 1.539728 -0.002040 1.301897 12 H 12 1.443 1.100 0.739848 1.317399 -1.337798 13 H 13 1.443 1.100 2.486662 -0.000107 -0.180646 14 H 14 1.443 1.100 1.246688 2.155496 0.123507 15 H 15 1.443 1.100 -0.740023 1.317308 1.337790 16 H 16 1.443 1.100 -1.539728 -0.002253 -1.301897 17 H 17 1.443 1.100 -1.246788 -2.156409 -0.115695 18 H 18 1.443 1.100 0.734859 -1.312751 -1.340742 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00562 SCF Done: E(RwB97XD) = -235.870858126 A.U. after 8 cycles Convg = 0.4325D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.46D+01 2.33D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.16D+00 3.52D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.28D-02 3.83D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 1.31D-04 5.54D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 8.78D-07 2.59D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 2.77D-09 1.01D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 32 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 1.60D-11 8.45D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 7.07D-14 5.34D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 2.63D-16 4.48D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 360 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.93 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017988 0.000017631 0.000081692 2 6 -0.000002737 0.000028194 -0.000003022 3 6 -0.000024742 -0.000035206 -0.000051458 4 6 0.000024686 -0.000035239 0.000051465 5 6 0.000002740 0.000028145 0.000003027 6 6 -0.000017933 0.000017591 -0.000081703 7 1 0.000020324 -0.000031599 0.000030243 8 1 0.000000301 0.000001469 -0.000001571 9 1 -0.000011510 -0.000007773 -0.000047779 10 1 -0.000018653 0.000030788 0.000005240 11 1 -0.000000847 0.000008239 -0.000014601 12 1 -0.000010222 -0.000011679 0.000042401 13 1 -0.000000302 0.000001459 0.000001573 14 1 -0.000020314 -0.000031611 -0.000030247 15 1 0.000010227 -0.000011674 -0.000042398 16 1 0.000000847 0.000008244 0.000014600 17 1 0.000018642 0.000030796 -0.000005239 18 1 0.000011506 -0.000007775 0.000047777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081703 RMS 0.000027934 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 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.12479 NET REACTION COORDINATE UP TO THIS POINT = 6.36357 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001374 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 -0.766275 1.294360 -0.134920 2 6 0 -1.516476 -0.061987 -0.082433 3 6 0 -0.661534 -1.241067 0.379020 4 6 0 0.661703 -1.240992 -0.378995 5 6 0 1.516491 -0.061775 0.082396 6 6 0 0.766091 1.294462 0.134932 7 1 0 -0.942416 1.737382 -1.118341 8 1 0 -2.403629 0.027637 0.550662 9 1 0 -0.458253 -1.173264 1.455644 10 1 0 1.210228 -2.173851 -0.218663 11 1 0 1.884204 -0.299857 1.086532 12 1 0 1.227760 1.983261 -0.577091 13 1 0 2.403587 0.027979 -0.550762 14 1 0 0.942161 1.737466 1.118374 15 1 0 -1.228039 1.983060 0.577138 16 1 0 -1.884081 -0.300133 -1.086594 17 1 0 -1.209929 -2.174008 0.218725 18 1 0 0.458405 -1.173266 -1.455620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550882 0.000000 3 C 2.589111 1.527774 0.000000 4 C 2.920052 2.494487 1.524973 0.000000 5 C 2.664085 3.037443 2.494496 1.527775 0.000000 6 C 1.555945 2.664078 2.920034 2.589121 1.550884 7 H 1.092892 2.154154 3.345466 3.462736 3.274898 8 H 2.180719 1.093564 2.161935 3.445278 3.949001 9 H 2.951938 2.172660 1.097743 2.150531 2.649685 10 H 3.992751 3.451585 2.175041 1.093988 2.155295 11 H 3.325434 3.603842 2.804858 2.127912 1.095529 12 H 2.155522 3.458114 3.857443 3.279553 2.168054 13 H 3.438702 3.948964 3.445278 2.161933 1.093564 14 H 2.164681 3.274884 3.462679 3.345442 2.154153 15 H 1.092959 2.168052 3.279508 3.857438 3.458116 16 H 2.167391 1.095530 2.127910 2.804804 3.603782 17 H 3.514466 2.155295 1.093988 2.175039 3.451591 18 H 3.055040 2.649667 2.150526 1.097743 2.172660 6 7 8 9 10 6 C 0.000000 7 H 2.164686 0.000000 8 H 3.438721 2.800704 0.000000 9 H 3.054991 3.915568 2.458789 0.000000 10 H 3.514467 4.554233 4.300973 2.566769 0.000000 11 H 2.167388 4.123298 4.333580 2.527090 2.381098 12 H 1.092959 2.250127 4.275895 4.115617 4.172571 13 H 2.180722 3.799992 4.931781 3.695778 2.526351 14 H 1.092891 2.924812 3.800017 3.247655 4.142213 15 H 2.155520 1.736833 2.281752 3.365520 4.884501 16 H 3.325398 2.244818 1.748705 3.042748 3.720063 17 H 3.992739 4.142255 2.526330 1.759680 2.459364 18 H 2.951984 3.247758 3.695751 3.052166 1.759679 11 12 13 14 15 11 H 0.000000 12 H 2.900204 0.000000 13 H 1.748704 2.281751 0.000000 14 H 2.244803 1.736832 2.800736 0.000000 15 H 3.893231 2.713521 4.275887 2.250116 0.000000 16 H 4.349993 3.893204 4.333460 4.123268 2.900236 17 H 3.720106 4.884520 4.300972 4.554173 4.172529 18 H 3.042742 3.365618 2.458759 3.915588 4.115653 16 17 18 16 H 0.000000 17 H 2.381122 0.000000 18 H 2.527011 2.566760 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2698312 4.1632541 2.4002113 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.7859354953 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.7749777758 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.766275 1.294360 -0.134920 2 C 2 1.925 1.100 -1.516476 -0.061987 -0.082433 3 C 3 1.925 1.100 -0.661534 -1.241067 0.379020 4 C 4 1.925 1.100 0.661703 -1.240992 -0.378995 5 C 5 1.925 1.100 1.516491 -0.061775 0.082396 6 C 6 1.925 1.100 0.766091 1.294462 0.134932 7 H 7 1.443 1.100 -0.942416 1.737382 -1.118341 8 H 8 1.443 1.100 -2.403629 0.027637 0.550662 9 H 9 1.443 1.100 -0.458253 -1.173264 1.455644 10 H 10 1.443 1.100 1.210228 -2.173851 -0.218663 11 H 11 1.443 1.100 1.884204 -0.299857 1.086532 12 H 12 1.443 1.100 1.227760 1.983261 -0.577091 13 H 13 1.443 1.100 2.403587 0.027979 -0.550762 14 H 14 1.443 1.100 0.942161 1.737466 1.118374 15 H 15 1.443 1.100 -1.228039 1.983060 0.577138 16 H 16 1.443 1.100 -1.884081 -0.300133 -1.086594 17 H 17 1.443 1.100 -1.209929 -2.174008 0.218725 18 H 18 1.443 1.100 0.458405 -1.173266 -1.455620 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00554 SCF Done: E(RwB97XD) = -235.852153299 A.U. after 11 cycles Convg = 0.5331D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 **** Warning!!: The largest alpha MO coefficient is 0.10585227D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.34D+01 1.27D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 1.73D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.19D-02 2.38D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.16D-05 2.23D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.40D-07 1.36D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.62D-09 6.77D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.04D-12 4.93D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.79D-14 3.78D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 358 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.06 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058844 0.000022755 -0.000363347 2 6 -0.000051147 0.000041952 0.000146108 3 6 0.000032868 0.000024296 0.000052994 4 6 -0.000032862 0.000024219 -0.000053009 5 6 0.000051226 0.000042011 -0.000146166 6 6 -0.000058861 0.000022745 0.000363397 7 1 0.000067741 -0.000090713 0.000024381 8 1 0.000031587 0.000016049 0.000025806 9 1 0.000009410 0.000001755 0.000001007 10 1 -0.000002474 0.000001987 -0.000008441 11 1 0.000026543 0.000001154 -0.000043621 12 1 -0.000026963 -0.000019192 0.000143064 13 1 -0.000031625 0.000016043 -0.000025752 14 1 -0.000067734 -0.000090730 -0.000024422 15 1 0.000026946 -0.000019186 -0.000143064 16 1 -0.000026546 0.000001138 0.000043617 17 1 0.000002468 0.000001971 0.000008430 18 1 -0.000009420 0.000001747 -0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363397 RMS 0.000087330 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 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12481 NET REACTION COORDINATE UP TO THIS POINT = 0.12481 # 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 -0.764643 1.293385 -0.142233 2 6 0 -1.517235 -0.061412 -0.079241 3 6 0 -0.660892 -1.240555 0.380090 4 6 0 0.661062 -1.240480 -0.380065 5 6 0 1.517251 -0.061199 0.079203 6 6 0 0.764458 1.293487 0.142246 7 1 0 -0.930347 1.723721 -1.133109 8 1 0 -2.399678 0.031116 0.559971 9 1 0 -0.455695 -1.172863 1.456344 10 1 0 1.209739 -2.173418 -0.220757 11 1 0 1.892538 -0.301376 1.079990 12 1 0 1.230961 1.992790 -0.556285 13 1 0 2.399635 0.031459 -0.560071 14 1 0 0.930094 1.723803 1.133141 15 1 0 -1.231242 1.992590 0.556332 16 1 0 -1.892415 -0.301655 -1.080053 17 1 0 -1.209440 -2.173575 0.220820 18 1 0 0.455848 -1.172866 -1.456320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551076 0.000000 3 C 2.589293 1.527968 0.000000 4 C 2.917134 2.495130 1.524925 0.000000 5 C 2.662888 3.038620 2.495139 1.527970 0.000000 6 C 1.555339 2.662880 2.917115 2.589302 1.551079 7 H 1.092924 2.154478 3.339058 3.447629 3.262879 8 H 2.181686 1.093553 2.161684 3.445105 3.947403 9 H 2.955212 2.172605 1.097730 2.150376 2.650440 10 H 3.990372 3.452098 2.174974 1.093983 2.155460 11 H 3.331322 3.609425 2.809256 2.128429 1.095491 12 H 2.154772 3.464087 3.861402 3.287837 2.169027 13 H 3.432157 3.947365 3.445105 2.161681 1.093553 14 H 2.164249 3.262865 3.447570 3.339033 2.154477 15 H 1.092975 2.169025 3.287793 3.861397 3.464089 16 H 2.166917 1.095491 2.128426 2.809202 3.609365 17 H 3.514180 2.155460 1.093983 2.174972 3.452105 18 H 3.049396 2.650421 2.150370 1.097729 2.172605 6 7 8 9 10 6 C 0.000000 7 H 2.164254 0.000000 8 H 3.432176 2.808979 0.000000 9 H 3.049346 3.914175 2.456037 0.000000 10 H 3.514181 4.538727 4.300859 2.566603 0.000000 11 H 2.166914 4.119163 4.336367 2.532850 2.379642 12 H 1.092975 2.253082 4.275012 4.113009 4.179750 13 H 2.181689 3.779008 4.928275 3.697192 2.528332 14 H 1.092923 2.932087 3.779033 3.227313 4.135163 15 H 2.154769 1.736962 2.283119 3.381063 4.890590 16 H 3.331286 2.242886 1.748637 3.042446 3.723605 17 H 3.990359 4.135206 2.528310 1.759566 2.459149 18 H 2.955258 3.227417 3.697165 3.051971 1.759565 11 12 13 14 15 11 H 0.000000 12 H 2.894525 0.000000 13 H 1.748636 2.283119 0.000000 14 H 2.242872 1.736961 2.809011 0.000000 15 H 3.910818 2.701918 4.275003 2.253071 0.000000 16 H 4.357941 3.910791 4.336246 4.119134 2.894558 17 H 3.723649 4.890608 4.300858 4.538666 4.179709 18 H 3.042440 3.381160 2.456006 3.914194 4.113046 16 17 18 16 H 0.000000 17 H 2.379665 0.000000 18 H 2.532770 2.566593 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2713332 4.1619904 2.4019432 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.8017612771 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.7907982249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.764643 1.293385 -0.142233 2 C 2 1.925 1.100 -1.517235 -0.061412 -0.079241 3 C 3 1.925 1.100 -0.660892 -1.240555 0.380090 4 C 4 1.925 1.100 0.661062 -1.240480 -0.380065 5 C 5 1.925 1.100 1.517251 -0.061199 0.079203 6 C 6 1.925 1.100 0.764458 1.293487 0.142246 7 H 7 1.443 1.100 -0.930347 1.723721 -1.133109 8 H 8 1.443 1.100 -2.399678 0.031116 0.559971 9 H 9 1.443 1.100 -0.455695 -1.172863 1.456344 10 H 10 1.443 1.100 1.209739 -2.173418 -0.220757 11 H 11 1.443 1.100 1.892538 -0.301376 1.079990 12 H 12 1.443 1.100 1.230961 1.992790 -0.556285 13 H 13 1.443 1.100 2.399635 0.031459 -0.560071 14 H 14 1.443 1.100 0.930094 1.723803 1.133141 15 H 15 1.443 1.100 -1.231242 1.992590 0.556332 16 H 16 1.443 1.100 -1.892415 -0.301655 -1.080053 17 H 17 1.443 1.100 -1.209440 -2.173575 0.220820 18 H 18 1.443 1.100 0.455848 -1.172866 -1.456320 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00554 SCF Done: E(RwB97XD) = -235.852202208 A.U. after 8 cycles Convg = 0.5322D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 **** Warning!!: The largest alpha MO coefficient is 0.10503495D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.34D+01 1.28D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 1.74D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.19D-02 2.40D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.14D-05 2.27D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.40D-07 1.36D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.63D-09 6.79D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.04D-12 4.98D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.80D-14 3.81D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 358 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.06 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137072 -0.000025626 -0.000700972 2 6 -0.000086319 0.000070575 0.000293905 3 6 0.000061636 0.000048436 0.000101386 4 6 -0.000061615 0.000048424 -0.000101363 5 6 0.000086299 0.000070617 -0.000293929 6 6 -0.000137080 -0.000025680 0.000700978 7 1 0.000114053 -0.000143805 -0.000032840 8 1 0.000047936 0.000030104 0.000062963 9 1 0.000019830 0.000003231 0.000003979 10 1 -0.000004356 0.000003633 -0.000016841 11 1 0.000059671 -0.000004304 -0.000070253 12 1 -0.000014623 0.000017786 0.000222714 13 1 -0.000047949 0.000030103 -0.000062965 14 1 -0.000114036 -0.000143828 0.000032834 15 1 0.000014619 0.000017798 -0.000222709 16 1 -0.000059669 -0.000004320 0.000070245 17 1 0.000004359 0.000003633 0.000016844 18 1 -0.000019829 0.000003225 -0.000003977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700978 RMS 0.000164133 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 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12466 NET REACTION COORDINATE UP TO THIS POINT = 0.24947 # 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 -0.762922 1.292335 -0.149514 2 6 0 -1.517970 -0.060770 -0.076034 3 6 0 -0.660260 -1.240027 0.381144 4 6 0 0.660430 -1.239952 -0.381119 5 6 0 1.517986 -0.060556 0.075996 6 6 0 0.762737 1.292436 0.149526 7 1 0 -0.918113 1.709918 -1.147570 8 1 0 -2.395587 0.034759 0.569337 9 1 0 -0.453164 -1.172465 1.457029 10 1 0 1.209260 -2.172964 -0.222819 11 1 0 1.900929 -0.302749 1.073349 12 1 0 1.233911 2.002046 -0.535381 13 1 0 2.395543 0.035102 -0.569437 14 1 0 0.917862 1.709997 1.147602 15 1 0 -1.234193 2.001846 0.535429 16 1 0 -1.900805 -0.303030 -1.073413 17 1 0 -1.208960 -2.173121 0.222882 18 1 0 0.453316 -1.172468 -1.457005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551254 0.000000 3 C 2.589400 1.528177 0.000000 4 C 2.914112 2.495792 1.524883 0.000000 5 C 2.661524 3.039761 2.495801 1.528179 0.000000 6 C 1.554689 2.661516 2.914092 2.589409 1.551256 7 H 1.092966 2.154844 3.332511 3.432344 3.250580 8 H 2.182622 1.093545 2.161447 3.444923 3.945697 9 H 2.958406 2.172547 1.097716 2.150216 2.651230 10 H 3.987877 3.452636 2.174913 1.093976 2.155659 11 H 3.337033 3.615039 2.813775 2.129006 1.095453 12 H 2.154048 3.469735 3.865093 3.295942 2.169979 13 H 3.425328 3.945659 3.444923 2.161445 1.093545 14 H 2.163790 3.250566 3.432283 3.332485 2.154843 15 H 1.093001 2.169977 3.295898 3.865089 3.469737 16 H 2.166462 1.095453 2.129002 2.813720 3.614978 17 H 3.513832 2.155659 1.093976 2.174912 3.452643 18 H 3.043685 2.651212 2.150211 1.097716 2.172547 6 7 8 9 10 6 C 0.000000 7 H 2.163795 0.000000 8 H 3.425347 2.817243 0.000000 9 H 3.043634 3.912575 2.453242 0.000000 10 H 3.513832 4.523014 4.300753 2.566425 0.000000 11 H 2.166459 4.114646 4.339123 2.538773 2.378268 12 H 1.093000 2.256396 4.273626 4.110163 4.186766 13 H 2.182625 3.757601 4.924605 3.698636 2.530408 14 H 1.092966 2.939153 3.757627 3.206874 4.127996 15 H 2.154046 1.737128 2.284605 3.396410 4.896370 16 H 3.336997 2.241237 1.748582 3.042157 3.727287 17 H 3.987863 4.128041 2.530385 1.759449 2.458951 18 H 2.958451 3.206980 3.698609 3.051769 1.759448 11 12 13 14 15 11 H 0.000000 12 H 2.888773 0.000000 13 H 1.748580 2.284605 0.000000 14 H 2.241223 1.737127 2.817275 0.000000 15 H 3.928041 2.690385 4.273616 2.256385 0.000000 16 H 4.365979 3.928015 4.339001 4.114617 2.888806 17 H 3.727331 4.896387 4.300751 4.522951 4.186726 18 H 3.042151 3.396507 2.453211 3.912593 4.110201 16 17 18 16 H 0.000000 17 H 2.378291 0.000000 18 H 2.538691 2.566416 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2729976 4.1608158 2.4038407 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.8208177825 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.8098483595 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.762922 1.292335 -0.149514 2 C 2 1.925 1.100 -1.517970 -0.060770 -0.076034 3 C 3 1.925 1.100 -0.660260 -1.240027 0.381144 4 C 4 1.925 1.100 0.660430 -1.239952 -0.381119 5 C 5 1.925 1.100 1.517986 -0.060556 0.075996 6 C 6 1.925 1.100 0.762737 1.292436 0.149526 7 H 7 1.443 1.100 -0.918113 1.709918 -1.147570 8 H 8 1.443 1.100 -2.395587 0.034759 0.569337 9 H 9 1.443 1.100 -0.453164 -1.172465 1.457029 10 H 10 1.443 1.100 1.209260 -2.172964 -0.222819 11 H 11 1.443 1.100 1.900929 -0.302749 1.073349 12 H 12 1.443 1.100 1.233911 2.002046 -0.535381 13 H 13 1.443 1.100 2.395543 0.035102 -0.569437 14 H 14 1.443 1.100 0.917862 1.709997 1.147602 15 H 15 1.443 1.100 -1.234193 2.001846 0.535429 16 H 16 1.443 1.100 -1.900805 -0.303030 -1.073413 17 H 17 1.443 1.100 -1.208960 -2.173121 0.222882 18 H 18 1.443 1.100 0.453316 -1.172468 -1.457005 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.852282595 A.U. after 8 cycles Convg = 0.6338D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 **** Warning!!: The largest alpha MO coefficient is 0.10403958D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.34D+01 1.28D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 1.76D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.19D-02 2.42D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.13D-05 2.30D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.41D-07 1.36D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.63D-09 6.80D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 28 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.04D-12 5.01D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.83D-14 3.89D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 357 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.06 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222035 -0.000080309 -0.001027209 2 6 -0.000117922 0.000105310 0.000439506 3 6 0.000088712 0.000073896 0.000146952 4 6 -0.000088694 0.000073871 -0.000146916 5 6 0.000117895 0.000105358 -0.000439551 6 6 -0.000222027 -0.000080397 0.001027223 7 1 0.000160360 -0.000195960 -0.000085411 8 1 0.000064801 0.000045199 0.000098413 9 1 0.000029076 0.000004609 0.000006445 10 1 -0.000006070 0.000005553 -0.000024167 11 1 0.000091695 -0.000008366 -0.000096381 12 1 -0.000005104 0.000050127 0.000300842 13 1 -0.000064822 0.000045198 -0.000098416 14 1 -0.000160336 -0.000195997 0.000085401 15 1 0.000005095 0.000050143 -0.000300829 16 1 -0.000091690 -0.000008389 0.000096366 17 1 0.000006073 0.000005554 0.000024173 18 1 -0.000029076 0.000004601 -0.000006442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027223 RMS 0.000240658 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 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12473 NET REACTION COORDINATE UP TO THIS POINT = 0.37420 # 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 -0.761113 1.291209 -0.156765 2 6 0 -1.518679 -0.060061 -0.072821 3 6 0 -0.659641 -1.239482 0.382179 4 6 0 0.659811 -1.239408 -0.382153 5 6 0 1.518695 -0.059847 0.072783 6 6 0 0.760928 1.291309 0.156778 7 1 0 -0.905718 1.695983 -1.161723 8 1 0 -2.391367 0.038569 0.578729 9 1 0 -0.450671 -1.172073 1.457696 10 1 0 1.208793 -2.172487 -0.224833 11 1 0 1.909356 -0.303976 1.066625 12 1 0 1.236616 2.011016 -0.514389 13 1 0 2.391321 0.038912 -0.578830 14 1 0 0.905469 1.696059 1.161754 15 1 0 -1.236899 2.010816 0.514438 16 1 0 -1.909232 -0.304259 -1.066689 17 1 0 -1.208493 -2.172644 0.224897 18 1 0 0.450823 -1.172077 -1.457672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551413 0.000000 3 C 2.589431 1.528400 0.000000 4 C 2.910987 2.496471 1.524846 0.000000 5 C 2.659994 3.040862 2.496480 1.528402 0.000000 6 C 1.554001 2.659986 2.910967 2.589440 1.551415 7 H 1.093020 2.155253 3.325829 3.416889 3.238012 8 H 2.183526 1.093539 2.161231 3.444735 3.943887 9 H 2.961523 2.172487 1.097702 2.150058 2.652062 10 H 3.985266 3.453195 2.174858 1.093969 2.155890 11 H 3.342559 3.620671 2.818401 2.129637 1.095416 12 H 2.153355 3.475052 3.868509 3.303853 2.170901 13 H 3.418219 3.943849 3.444735 2.161229 1.093539 14 H 2.163306 3.237997 3.416827 3.325802 2.155251 15 H 1.093033 2.170899 3.303809 3.868506 3.475054 16 H 2.166023 1.095417 2.129634 2.818346 3.620610 17 H 3.513416 2.155890 1.093969 2.174856 3.453202 18 H 3.037915 2.652043 2.150052 1.097702 2.172486 6 7 8 9 10 6 C 0.000000 7 H 2.163311 0.000000 8 H 3.418240 2.825481 0.000000 9 H 3.037863 3.910776 2.450416 0.000000 10 H 3.513416 4.507103 4.300655 2.566233 0.000000 11 H 2.166020 4.109746 4.341843 2.544849 2.376970 12 H 1.093033 2.260062 4.271733 4.107080 4.193603 13 H 2.183528 3.735788 4.920776 3.700113 2.532582 14 H 1.093020 2.946005 3.735815 3.186357 4.120713 15 H 2.153352 1.737330 2.286195 3.411550 4.901832 16 H 3.342524 2.239875 1.748538 3.041878 3.731096 17 H 3.985252 4.120760 2.532558 1.759327 2.458766 18 H 2.961568 3.186465 3.700086 3.051567 1.759326 11 12 13 14 15 11 H 0.000000 12 H 2.882945 0.000000 13 H 1.748537 2.286195 0.000000 14 H 2.239861 1.737329 2.825513 0.000000 15 H 3.944882 2.678948 4.271723 2.260051 0.000000 16 H 4.374088 3.944856 4.341719 4.109717 2.882979 17 H 3.731141 4.901847 4.300653 4.507039 4.193564 18 H 3.041873 3.411646 2.450385 3.910792 4.107120 16 17 18 16 H 0.000000 17 H 2.376992 0.000000 18 H 2.544766 2.566224 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2748291 4.1597306 2.4059052 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.8431885768 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.8322117567 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.761113 1.291209 -0.156765 2 C 2 1.925 1.100 -1.518679 -0.060061 -0.072821 3 C 3 1.925 1.100 -0.659641 -1.239482 0.382179 4 C 4 1.925 1.100 0.659811 -1.239408 -0.382153 5 C 5 1.925 1.100 1.518695 -0.059847 0.072783 6 C 6 1.925 1.100 0.760928 1.291309 0.156778 7 H 7 1.443 1.100 -0.905718 1.695983 -1.161723 8 H 8 1.443 1.100 -2.391367 0.038569 0.578729 9 H 9 1.443 1.100 -0.450671 -1.172073 1.457696 10 H 10 1.443 1.100 1.208793 -2.172487 -0.224833 11 H 11 1.443 1.100 1.909356 -0.303976 1.066625 12 H 12 1.443 1.100 1.236616 2.011016 -0.514389 13 H 13 1.443 1.100 2.391321 0.038912 -0.578830 14 H 14 1.443 1.100 0.905469 1.696059 1.161754 15 H 15 1.443 1.100 -1.236899 2.010816 0.514438 16 H 16 1.443 1.100 -1.909232 -0.304259 -1.066689 17 H 17 1.443 1.100 -1.208493 -2.172644 0.224897 18 H 18 1.443 1.100 0.450823 -1.172077 -1.457672 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.852393365 A.U. after 8 cycles Convg = 0.7163D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 **** Warning!!: The largest alpha MO coefficient is 0.10292668D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.34D+01 1.28D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 1.77D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.19D-02 2.43D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.13D-05 2.34D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.42D-07 1.36D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.64D-09 6.79D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 28 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.05D-12 5.05D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.84D-14 3.91D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 357 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.06 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312409 -0.000140600 -0.001338442 2 6 -0.000145064 0.000145361 0.000579228 3 6 0.000113367 0.000100164 0.000188691 4 6 -0.000113355 0.000100128 -0.000188643 5 6 0.000145024 0.000145412 -0.000579290 6 6 -0.000312382 -0.000140725 0.001338463 7 1 0.000206272 -0.000247265 -0.000133333 8 1 0.000082047 0.000061138 0.000132621 9 1 0.000037617 0.000005913 0.000008681 10 1 -0.000007580 0.000007606 -0.000030799 11 1 0.000122708 -0.000011102 -0.000122055 12 1 0.000002040 0.000078875 0.000376739 13 1 -0.000082075 0.000061135 -0.000132627 14 1 -0.000206240 -0.000247315 0.000133320 15 1 -0.000002052 0.000078895 -0.000376720 16 1 -0.000122701 -0.000011130 0.000122035 17 1 0.000007582 0.000007609 0.000030807 18 1 -0.000037617 0.000005901 -0.000008677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001338463 RMS 0.000314782 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 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12475 NET REACTION COORDINATE UP TO THIS POINT = 0.49895 # 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 -0.759219 1.290008 -0.163986 2 6 0 -1.519360 -0.059285 -0.069608 3 6 0 -0.659035 -1.238921 0.383193 4 6 0 0.659205 -1.238847 -0.383167 5 6 0 1.519375 -0.059071 0.069569 6 6 0 0.759034 1.290107 0.163998 7 1 0 -0.893168 1.681915 -1.175566 8 1 0 -2.387015 0.042548 0.588136 9 1 0 -0.448220 -1.171688 1.458346 10 1 0 1.208339 -2.171987 -0.226799 11 1 0 1.917813 -0.305059 1.059822 12 1 0 1.239082 2.019693 -0.493315 13 1 0 2.386967 0.042891 -0.588238 14 1 0 0.892920 1.681987 1.175597 15 1 0 -1.239366 2.019494 0.493365 16 1 0 -1.917688 -0.305343 -1.059887 17 1 0 -1.208039 -2.172144 0.226863 18 1 0 0.448372 -1.171693 -1.458321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551552 0.000000 3 C 2.589387 1.528637 0.000000 4 C 2.907761 2.497165 1.524816 0.000000 5 C 2.658299 3.041921 2.497174 1.528638 0.000000 6 C 1.553276 2.658291 2.907740 2.589395 1.551553 7 H 1.093082 2.155698 3.319010 3.401265 3.225175 8 H 2.184391 1.093536 2.161036 3.444540 3.941969 9 H 2.964561 2.172424 1.097687 2.149900 2.652932 10 H 3.982541 3.453775 2.174807 1.093960 2.156152 11 H 3.347900 3.626317 2.823131 2.130322 1.095382 12 H 2.152697 3.480040 3.871651 3.311566 2.171788 13 H 3.410832 3.941930 3.444539 2.161034 1.093536 14 H 2.162797 3.225161 3.401202 3.318982 2.155696 15 H 1.093070 2.171786 3.311524 3.871649 3.480041 16 H 2.165603 1.095382 2.130318 2.823075 3.626255 17 H 3.512933 2.156152 1.093960 2.174806 3.453782 18 H 3.032087 2.652913 2.149894 1.097687 2.172424 6 7 8 9 10 6 C 0.000000 7 H 2.162803 0.000000 8 H 3.410853 2.833681 0.000000 9 H 3.032034 3.908774 2.447562 0.000000 10 H 3.512932 4.490996 4.300564 2.566027 0.000000 11 H 2.165600 4.104465 4.344520 2.551073 2.375745 12 H 1.093069 2.264077 4.269334 4.103763 4.200257 13 H 2.184393 3.713575 4.916783 3.701620 2.534854 14 H 1.093082 2.952639 3.713602 3.165764 4.113310 15 H 2.152694 1.737568 2.287880 3.426476 4.906975 16 H 3.347865 2.238798 1.748507 3.041609 3.735028 17 H 3.982526 4.113359 2.534830 1.759201 2.458595 18 H 2.964606 3.165873 3.701592 3.051364 1.759200 11 12 13 14 15 11 H 0.000000 12 H 2.877043 0.000000 13 H 1.748506 2.287881 0.000000 14 H 2.238785 1.737567 2.833713 0.000000 15 H 3.961337 2.667628 4.269323 2.264066 0.000000 16 H 4.382263 3.961312 4.344396 4.104435 2.877079 17 H 3.735074 4.906990 4.300562 4.490930 4.200218 18 H 3.041604 3.426572 2.447531 3.908790 4.103804 16 17 18 16 H 0.000000 17 H 2.375768 0.000000 18 H 2.550990 2.566018 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2768300 4.1587368 2.4081372 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.8689426231 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.8579573934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.759219 1.290008 -0.163986 2 C 2 1.925 1.100 -1.519360 -0.059285 -0.069608 3 C 3 1.925 1.100 -0.659035 -1.238921 0.383193 4 C 4 1.925 1.100 0.659205 -1.238847 -0.383167 5 C 5 1.925 1.100 1.519375 -0.059071 0.069569 6 C 6 1.925 1.100 0.759034 1.290107 0.163998 7 H 7 1.443 1.100 -0.893168 1.681915 -1.175566 8 H 8 1.443 1.100 -2.387015 0.042548 0.588136 9 H 9 1.443 1.100 -0.448220 -1.171688 1.458346 10 H 10 1.443 1.100 1.208339 -2.171987 -0.226799 11 H 11 1.443 1.100 1.917813 -0.305059 1.059822 12 H 12 1.443 1.100 1.239082 2.019693 -0.493315 13 H 13 1.443 1.100 2.386967 0.042891 -0.588238 14 H 14 1.443 1.100 0.892920 1.681987 1.175597 15 H 15 1.443 1.100 -1.239366 2.019494 0.493365 16 H 16 1.443 1.100 -1.917688 -0.305343 -1.059887 17 H 17 1.443 1.100 -1.208039 -2.172144 0.226863 18 H 18 1.443 1.100 0.448372 -1.171693 -1.458321 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.852533305 A.U. after 8 cycles Convg = 0.7825D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 **** Warning!!: The largest alpha MO coefficient is 0.10174386D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.34D+01 1.29D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 1.80D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.19D-02 2.44D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.13D-05 2.38D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.43D-07 1.36D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.64D-09 6.78D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.07D-12 5.08D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.86D-14 3.92D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 358 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.06 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000406902 -0.000205568 -0.001633663 2 6 -0.000167868 0.000190043 0.000712333 3 6 0.000135601 0.000126857 0.000226683 4 6 -0.000135598 0.000126809 -0.000226623 5 6 0.000167814 0.000190094 -0.000712410 6 6 -0.000406852 -0.000205732 0.001633690 7 1 0.000251437 -0.000297400 -0.000176485 8 1 0.000099612 0.000077782 0.000165347 9 1 0.000045450 0.000007132 0.000010682 10 1 -0.000008897 0.000009765 -0.000036754 11 1 0.000152546 -0.000012577 -0.000147181 12 1 0.000007031 0.000104091 0.000450059 13 1 -0.000099647 0.000077776 -0.000165356 14 1 -0.000251396 -0.000297461 0.000176469 15 1 -0.000007045 0.000104113 -0.000450035 16 1 -0.000152538 -0.000012611 0.000147157 17 1 0.000008899 0.000009768 0.000036764 18 1 -0.000045451 0.000007117 -0.000010677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633690 RMS 0.000385994 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 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12476 NET REACTION COORDINATE UP TO THIS POINT = 0.62370 # 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 -0.757241 1.288732 -0.171174 2 6 0 -1.520011 -0.058443 -0.066398 3 6 0 -0.658443 -1.238344 0.384187 4 6 0 0.658613 -1.238270 -0.384161 5 6 0 1.520026 -0.058229 0.066359 6 6 0 0.757057 1.288831 0.171187 7 1 0 -0.880467 1.667715 -1.189096 8 1 0 -2.382530 0.046697 0.597551 9 1 0 -0.445811 -1.171309 1.458978 10 1 0 1.207899 -2.171464 -0.228713 11 1 0 1.926293 -0.305997 1.052943 12 1 0 1.241314 2.028076 -0.472164 13 1 0 2.382480 0.047039 -0.597653 14 1 0 0.880221 1.667784 1.189127 15 1 0 -1.241600 2.027877 0.472216 16 1 0 -1.926168 -0.306283 -1.053010 17 1 0 -1.207599 -2.171621 0.228778 18 1 0 0.445964 -1.171314 -1.458953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551669 0.000000 3 C 2.589267 1.528886 0.000000 4 C 2.904436 2.497872 1.524793 0.000000 5 C 2.656440 3.042934 2.497882 1.528888 0.000000 6 C 1.552517 2.656432 2.904414 2.589274 1.551670 7 H 1.093151 2.156175 3.312053 3.385474 3.212073 8 H 2.185212 1.093536 2.160863 3.444335 3.939938 9 H 2.967522 2.172360 1.097671 2.149743 2.653837 10 H 3.979704 3.454373 2.174762 1.093951 2.156445 11 H 3.353055 3.631972 2.827961 2.131059 1.095349 12 H 2.152080 3.484699 3.874521 3.319081 2.172638 13 H 3.403166 3.939898 3.444334 2.160861 1.093536 14 H 2.162263 3.212058 3.385409 3.312023 2.156173 15 H 1.093109 2.172637 3.319039 3.874520 3.484700 16 H 2.165202 1.095350 2.131056 2.827905 3.631909 17 H 3.512382 2.156444 1.093951 2.174760 3.454380 18 H 3.026204 2.653818 2.149738 1.097671 2.172359 6 7 8 9 10 6 C 0.000000 7 H 2.162269 0.000000 8 H 3.403188 2.841831 0.000000 9 H 3.026150 3.906569 2.444682 0.000000 10 H 3.512381 4.474695 4.300480 2.565808 0.000000 11 H 2.165198 4.098802 4.347152 2.557442 2.374595 12 H 1.093109 2.268437 4.266427 4.100215 4.206723 13 H 2.185215 3.690964 4.912620 3.703152 2.537226 14 H 1.093150 2.959048 3.690993 3.145096 4.105785 15 H 2.152077 1.737841 2.289652 3.441187 4.911803 16 H 3.353020 2.238008 1.748489 3.041349 3.739082 17 H 3.979688 4.105835 2.537201 1.759073 2.458440 18 H 2.967566 3.145207 3.703125 3.051161 1.759072 11 12 13 14 15 11 H 0.000000 12 H 2.871070 0.000000 13 H 1.748488 2.289654 0.000000 14 H 2.237996 1.737840 2.841863 0.000000 15 H 3.977406 2.656448 4.266415 2.268425 0.000000 16 H 4.390500 3.977380 4.347026 4.098773 2.871106 17 H 3.739128 4.911817 4.300478 4.474628 4.206685 18 H 3.041344 3.441284 2.444651 3.906583 4.100257 16 17 18 16 H 0.000000 17 H 2.374617 0.000000 18 H 2.557357 2.565798 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2790016 4.1578362 2.4105368 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.8981341144 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.8871394810 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.757241 1.288732 -0.171174 2 C 2 1.925 1.100 -1.520011 -0.058443 -0.066398 3 C 3 1.925 1.100 -0.658443 -1.238344 0.384187 4 C 4 1.925 1.100 0.658613 -1.238270 -0.384161 5 C 5 1.925 1.100 1.520026 -0.058229 0.066359 6 C 6 1.925 1.100 0.757057 1.288831 0.171187 7 H 7 1.443 1.100 -0.880467 1.667715 -1.189096 8 H 8 1.443 1.100 -2.382530 0.046697 0.597551 9 H 9 1.443 1.100 -0.445811 -1.171309 1.458978 10 H 10 1.443 1.100 1.207899 -2.171464 -0.228713 11 H 11 1.443 1.100 1.926293 -0.305997 1.052943 12 H 12 1.443 1.100 1.241314 2.028076 -0.472164 13 H 13 1.443 1.100 2.382480 0.047039 -0.597653 14 H 14 1.443 1.100 0.880221 1.667784 1.189127 15 H 15 1.443 1.100 -1.241600 2.027877 0.472216 16 H 16 1.443 1.100 -1.926168 -0.306283 -1.053010 17 H 17 1.443 1.100 -1.207599 -2.171621 0.228778 18 H 18 1.443 1.100 0.445964 -1.171314 -1.458953 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.852701106 A.U. after 8 cycles Convg = 0.8375D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 **** Warning!!: The largest alpha MO coefficient is 0.10052509D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.34D+01 1.29D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 1.82D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.19D-02 2.46D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.13D-05 2.42D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.44D-07 1.37D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.65D-09 6.77D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.10D-12 5.12D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.88D-14 3.92D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 358 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.06 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000504375 -0.000274516 -0.001911998 2 6 -0.000186435 0.000238675 0.000838201 3 6 0.000155423 0.000153692 0.000260979 4 6 -0.000155431 0.000153635 -0.000260909 5 6 0.000186364 0.000238724 -0.000838293 6 6 -0.000504297 -0.000274717 0.001912030 7 1 0.000295432 -0.000345909 -0.000215054 8 1 0.000117404 0.000094982 0.000196425 9 1 0.000052565 0.000008234 0.000012457 10 1 -0.000010027 0.000011999 -0.000042039 11 1 0.000181050 -0.000012859 -0.000171664 12 1 0.000010107 0.000125860 0.000520361 13 1 -0.000117445 0.000094975 -0.000196435 14 1 -0.000295383 -0.000345981 0.000215038 15 1 -0.000010121 0.000125886 -0.000520334 16 1 -0.000181041 -0.000012898 0.000171636 17 1 0.000010027 0.000012003 0.000042051 18 1 -0.000052567 0.000008216 -0.000012451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912030 RMS 0.000453974 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 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12476 NET REACTION COORDINATE UP TO THIS POINT = 0.74847 # 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 -0.755183 1.287383 -0.178330 2 6 0 -1.520631 -0.057535 -0.063193 3 6 0 -0.657865 -1.237751 0.385160 4 6 0 0.658035 -1.237677 -0.385133 5 6 0 1.520645 -0.057321 0.063153 6 6 0 0.754999 1.287481 0.178343 7 1 0 -0.867623 1.653389 -1.202311 8 1 0 -2.377910 0.051017 0.606967 9 1 0 -0.443447 -1.170937 1.459592 10 1 0 1.207473 -2.170918 -0.230577 11 1 0 1.934794 -0.306791 1.045990 12 1 0 1.243319 2.036162 -0.450941 13 1 0 2.377859 0.051360 -0.607070 14 1 0 0.867379 1.653455 1.202342 15 1 0 -1.243606 2.035964 0.450994 16 1 0 -1.934668 -0.307080 -1.046058 17 1 0 -1.207173 -2.171074 0.230642 18 1 0 0.443600 -1.170943 -1.459567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551764 0.000000 3 C 2.589072 1.529148 0.000000 4 C 2.901014 2.498592 1.524777 0.000000 5 C 2.654418 3.043899 2.498602 1.529149 0.000000 6 C 1.551730 2.654411 2.900992 2.589079 1.551765 7 H 1.093224 2.156680 3.304958 3.369521 3.198710 8 H 2.185986 1.093539 2.160712 3.444119 3.937791 9 H 2.970405 2.172294 1.097654 2.149588 2.654777 10 H 3.976756 3.454989 2.174723 1.093942 2.156767 11 H 3.358024 3.637633 2.832890 2.131848 1.095319 12 H 2.151511 3.489031 3.877122 3.326396 2.173448 13 H 3.395221 3.937751 3.444118 2.160710 1.093539 14 H 2.161705 3.198695 3.369454 3.304927 2.156678 15 H 1.093151 2.173447 3.326355 3.877122 3.489032 16 H 2.164821 1.095319 2.131844 2.832833 3.637570 17 H 3.511763 2.156767 1.093942 2.174721 3.454996 18 H 3.020268 2.654758 2.149583 1.097654 2.172294 6 7 8 9 10 6 C 0.000000 7 H 2.161711 0.000000 8 H 3.395244 2.849921 0.000000 9 H 3.020214 3.904160 2.441780 0.000000 10 H 3.511761 4.458207 4.300401 2.565575 0.000000 11 H 2.164817 4.092762 4.349734 2.563951 2.373518 12 H 1.093151 2.273136 4.263012 4.096438 4.213000 13 H 2.185988 3.667964 4.908281 3.704709 2.539698 14 H 1.093224 2.965229 3.667993 3.124360 4.098139 15 H 2.151508 1.738144 2.291503 3.455682 4.916318 16 H 3.357989 2.237507 1.748483 3.041098 3.743254 17 H 3.976740 4.098191 2.539673 1.758940 2.458301 18 H 2.970449 3.124473 3.704682 3.050958 1.758939 11 12 13 14 15 11 H 0.000000 12 H 2.865026 0.000000 13 H 1.748482 2.291505 0.000000 14 H 2.237495 1.738143 2.849953 0.000000 15 H 3.993087 2.645427 4.262999 2.273124 0.000000 16 H 4.398796 3.993063 4.349606 4.092733 2.865063 17 H 3.743301 4.916331 4.300399 4.458137 4.212963 18 H 3.041092 3.455778 2.441748 3.904174 4.096481 16 17 18 16 H 0.000000 17 H 2.373539 0.000000 18 H 2.563865 2.565565 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2813440 4.1570300 2.4131036 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.9307864219 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.9197814164 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.755183 1.287383 -0.178330 2 C 2 1.925 1.100 -1.520631 -0.057535 -0.063193 3 C 3 1.925 1.100 -0.657865 -1.237751 0.385160 4 C 4 1.925 1.100 0.658035 -1.237677 -0.385133 5 C 5 1.925 1.100 1.520645 -0.057321 0.063153 6 C 6 1.925 1.100 0.754999 1.287481 0.178343 7 H 7 1.443 1.100 -0.867623 1.653389 -1.202311 8 H 8 1.443 1.100 -2.377910 0.051017 0.606967 9 H 9 1.443 1.100 -0.443447 -1.170937 1.459592 10 H 10 1.443 1.100 1.207473 -2.170918 -0.230577 11 H 11 1.443 1.100 1.934794 -0.306791 1.045990 12 H 12 1.443 1.100 1.243319 2.036162 -0.450941 13 H 13 1.443 1.100 2.377859 0.051360 -0.607070 14 H 14 1.443 1.100 0.867379 1.653455 1.202342 15 H 15 1.443 1.100 -1.243606 2.035964 0.450994 16 H 16 1.443 1.100 -1.934668 -0.307080 -1.046058 17 H 17 1.443 1.100 -1.207173 -2.171074 0.230642 18 H 18 1.443 1.100 0.443600 -1.170943 -1.459567 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.852895341 A.U. after 8 cycles Convg = 0.8842D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.34D+01 1.30D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 1.85D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.19D-02 2.47D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.14D-05 2.46D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.45D-07 1.37D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.66D-09 6.75D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.13D-12 5.16D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.91D-14 3.91D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 358 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.06 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000603657 -0.000346656 -0.002172124 2 6 -0.000200788 0.000290569 0.000956186 3 6 0.000172821 0.000180379 0.000291591 4 6 -0.000172842 0.000180313 -0.000291511 5 6 0.000200700 0.000290616 -0.000956290 6 6 -0.000603549 -0.000346894 0.002172160 7 1 0.000337812 -0.000392269 -0.000249311 8 1 0.000135324 0.000112588 0.000225688 9 1 0.000058946 0.000009171 0.000014016 10 1 -0.000010967 0.000014282 -0.000046650 11 1 0.000208093 -0.000012057 -0.000195365 12 1 0.000011457 0.000144183 0.000586998 13 1 -0.000135372 0.000112577 -0.000225699 14 1 -0.000337753 -0.000392350 0.000249295 15 1 -0.000011471 0.000144212 -0.000586970 16 1 -0.000208084 -0.000012100 0.000195333 17 1 0.000010966 0.000014287 0.000046664 18 1 -0.000058949 0.000009150 -0.000014009 ------------------------------------------------------------------- Cartesian Forces: Max 0.002172160 RMS 0.000518357 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 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12477 NET REACTION COORDINATE UP TO THIS POINT = 0.87324 # 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 -0.753046 1.285960 -0.185454 2 6 0 -1.521217 -0.056562 -0.059995 3 6 0 -0.657302 -1.237142 0.386113 4 6 0 0.657472 -1.237069 -0.386086 5 6 0 1.521231 -0.056347 0.059955 6 6 0 0.752862 1.286057 0.185467 7 1 0 -0.854644 1.638944 -1.215207 8 1 0 -2.373151 0.055512 0.616382 9 1 0 -0.441127 -1.170574 1.460190 10 1 0 1.207063 -2.170348 -0.232389 11 1 0 1.943314 -0.307444 1.038963 12 1 0 1.245102 2.043947 -0.429654 13 1 0 2.373098 0.055854 -0.616486 14 1 0 0.854402 1.639007 1.215238 15 1 0 -1.245389 2.043750 0.429708 16 1 0 -1.943188 -0.307734 -1.039033 17 1 0 -1.206763 -2.170505 0.232455 18 1 0 0.441280 -1.170581 -1.460164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551835 0.000000 3 C 2.588803 1.529422 0.000000 4 C 2.897496 2.499323 1.524769 0.000000 5 C 2.652235 3.044812 2.499332 1.529423 0.000000 6 C 1.550916 2.652228 2.897474 2.588809 1.551836 7 H 1.093303 2.157215 3.297733 3.353414 3.185096 8 H 2.186706 1.093544 2.160583 3.443891 3.935523 9 H 2.973213 2.172229 1.097636 2.149436 2.655750 10 H 3.973700 3.455623 2.174690 1.093931 2.157120 11 H 3.362810 3.643299 2.837914 2.132688 1.095290 12 H 2.150994 3.493037 3.879454 3.333507 2.174213 13 H 3.386993 3.935481 3.443889 2.160581 1.093544 14 H 2.161127 3.185081 3.353347 3.297701 2.157212 15 H 1.093193 2.174212 3.333467 3.879455 3.493038 16 H 2.164462 1.095290 2.132684 2.837857 3.643236 17 H 3.511076 2.157119 1.093931 2.174688 3.455629 18 H 3.014282 2.655731 2.149430 1.097636 2.172228 6 7 8 9 10 6 C 0.000000 7 H 2.161133 0.000000 8 H 3.387018 2.857943 0.000000 9 H 3.014227 3.901556 2.438855 0.000000 10 H 3.511074 4.441540 4.300326 2.565327 0.000000 11 H 2.164458 4.086353 4.352262 2.570600 2.372513 12 H 1.093193 2.278170 4.259087 4.092435 4.219081 13 H 2.186708 3.644580 4.903759 3.706288 2.542272 14 H 1.093303 2.971179 3.644611 3.103570 4.090377 15 H 2.150991 1.738475 2.293421 3.469958 4.920520 16 H 3.362775 2.237302 1.748489 3.040854 3.747544 17 H 3.973684 4.090430 2.542246 1.758805 2.458178 18 H 2.973257 3.103684 3.706261 3.050755 1.758804 11 12 13 14 15 11 H 0.000000 12 H 2.858912 0.000000 13 H 1.748488 2.293424 0.000000 14 H 2.237291 1.738474 2.857975 0.000000 15 H 4.008383 2.634588 4.259073 2.278157 0.000000 16 H 4.407149 4.008359 4.352134 4.086324 2.858950 17 H 3.747591 4.920533 4.300324 4.441469 4.219045 18 H 3.040847 3.470054 2.438824 3.901568 4.092480 16 17 18 16 H 0.000000 17 H 2.372534 0.000000 18 H 2.570514 2.565317 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2838558 4.1563185 2.4158367 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 253.9668881716 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.9558718586 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.753046 1.285960 -0.185454 2 C 2 1.925 1.100 -1.521217 -0.056562 -0.059995 3 C 3 1.925 1.100 -0.657302 -1.237142 0.386113 4 C 4 1.925 1.100 0.657472 -1.237069 -0.386086 5 C 5 1.925 1.100 1.521231 -0.056347 0.059955 6 C 6 1.925 1.100 0.752862 1.286057 0.185467 7 H 7 1.443 1.100 -0.854644 1.638944 -1.215207 8 H 8 1.443 1.100 -2.373151 0.055512 0.616382 9 H 9 1.443 1.100 -0.441127 -1.170574 1.460190 10 H 10 1.443 1.100 1.207063 -2.170348 -0.232389 11 H 11 1.443 1.100 1.943314 -0.307444 1.038963 12 H 12 1.443 1.100 1.245102 2.043947 -0.429654 13 H 13 1.443 1.100 2.373098 0.055854 -0.616486 14 H 14 1.443 1.100 0.854402 1.639007 1.215238 15 H 15 1.443 1.100 -1.245389 2.043750 0.429708 16 H 16 1.443 1.100 -1.943188 -0.307734 -1.039033 17 H 17 1.443 1.100 -1.206763 -2.170505 0.232455 18 H 18 1.443 1.100 0.441280 -1.170581 -1.460164 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.853114427 A.U. after 8 cycles Convg = 0.9247D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.34D+01 1.30D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 1.89D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.19D-02 2.48D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.16D-05 2.50D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.46D-07 1.37D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.67D-09 6.74D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.17D-12 5.21D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.94D-14 3.89D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.06 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000703351 -0.000421068 -0.002412365 2 6 -0.000210952 0.000344979 0.001065573 3 6 0.000187762 0.000206565 0.000318482 4 6 -0.000187799 0.000206492 -0.000318394 5 6 0.000210846 0.000345022 -0.001065687 6 6 -0.000703211 -0.000421338 0.002412406 7 1 0.000378196 -0.000436012 -0.000279220 8 1 0.000153283 0.000130439 0.000252937 9 1 0.000064567 0.000009885 0.000015359 10 1 -0.000011710 0.000016588 -0.000050562 11 1 0.000233500 -0.000010244 -0.000218164 12 1 0.000011327 0.000159086 0.000649414 13 1 -0.000153338 0.000130425 -0.000252949 14 1 -0.000378128 -0.000436101 0.000279203 15 1 -0.000011340 0.000159119 -0.000649386 16 1 -0.000233491 -0.000010292 0.000218128 17 1 0.000011708 0.000016594 0.000050577 18 1 -0.000064572 0.000009862 -0.000015352 ------------------------------------------------------------------- Cartesian Forces: Max 0.002412406 RMS 0.000578711 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 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12477 NET REACTION COORDINATE UP TO THIS POINT = 0.99801 # 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 -0.750832 1.284464 -0.192545 2 6 0 -1.521770 -0.055523 -0.056805 3 6 0 -0.656753 -1.236519 0.387045 4 6 0 0.656923 -1.236445 -0.387018 5 6 0 1.521784 -0.055309 0.056765 6 6 0 0.750648 1.284560 0.192558 7 1 0 -0.841541 1.624394 -1.227783 8 1 0 -2.368249 0.060185 0.625794 9 1 0 -0.438852 -1.170224 1.460770 10 1 0 1.206670 -2.169756 -0.234148 11 1 0 1.951854 -0.307955 1.031861 12 1 0 1.246670 2.051427 -0.408311 13 1 0 2.368194 0.060527 -0.625898 14 1 0 0.841301 1.624453 1.227813 15 1 0 -1.246958 2.051230 0.408365 16 1 0 -1.951727 -0.308247 -1.031931 17 1 0 -1.206370 -2.169912 0.234214 18 1 0 0.439004 -1.170232 -1.460744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551881 0.000000 3 C 2.588461 1.529708 0.000000 4 C 2.893886 2.500064 1.524769 0.000000 5 C 2.649892 3.045672 2.500073 1.529710 0.000000 6 C 1.550080 2.649885 2.893863 2.588467 1.551882 7 H 1.093388 2.157782 3.290386 3.337167 3.171241 8 H 2.187368 1.093552 2.160476 3.443647 3.933127 9 H 2.975949 2.172166 1.097616 2.149286 2.656757 10 H 3.970538 3.456272 2.174663 1.093919 2.157502 11 H 3.367413 3.648969 2.843035 2.133578 1.095263 12 H 2.150535 3.496721 3.881520 3.340413 2.174929 13 H 3.378482 3.933085 3.443645 2.160474 1.093552 14 H 2.160532 3.171226 3.337098 3.290352 2.157779 15 H 1.093237 2.174929 3.340373 3.881522 3.496722 16 H 2.164127 1.095263 2.133574 2.842977 3.648906 17 H 3.510321 2.157501 1.093919 2.174661 3.456278 18 H 3.008250 2.656738 2.149280 1.097616 2.172165 6 7 8 9 10 6 C 0.000000 7 H 2.160538 0.000000 8 H 3.378507 2.865892 0.000000 9 H 3.008195 3.898764 2.435911 0.000000 10 H 3.510318 4.424709 4.300254 2.565064 0.000000 11 H 2.164122 4.079585 4.354734 2.577391 2.371577 12 H 1.093237 2.283532 4.254652 4.088213 4.224963 13 H 2.187369 3.620821 4.899044 3.707889 2.544949 14 H 1.093388 2.976896 3.620853 3.082739 4.082505 15 H 2.150532 1.738831 2.295393 3.484015 4.924413 16 H 3.367379 2.237403 1.748509 3.040617 3.751952 17 H 3.970521 4.082560 2.544922 1.758664 2.458074 18 H 2.975993 3.082856 3.707862 3.050554 1.758663 11 12 13 14 15 11 H 0.000000 12 H 2.852729 0.000000 13 H 1.748508 2.295396 0.000000 14 H 2.237393 1.738831 2.865923 0.000000 15 H 4.023295 2.623956 4.254636 2.283519 0.000000 16 H 4.415560 4.023271 4.354604 4.079556 2.852768 17 H 3.752000 4.924424 4.300251 4.424636 4.224929 18 H 3.040611 3.484111 2.435880 3.898776 4.088259 16 17 18 16 H 0.000000 17 H 2.371598 0.000000 18 H 2.577304 2.565054 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2865346 4.1557020 2.4187347 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.0064051293 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 253.9953766133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.750832 1.284464 -0.192545 2 C 2 1.925 1.100 -1.521770 -0.055523 -0.056805 3 C 3 1.925 1.100 -0.656753 -1.236519 0.387045 4 C 4 1.925 1.100 0.656923 -1.236445 -0.387018 5 C 5 1.925 1.100 1.521784 -0.055309 0.056765 6 C 6 1.925 1.100 0.750648 1.284560 0.192558 7 H 7 1.443 1.100 -0.841541 1.624394 -1.227783 8 H 8 1.443 1.100 -2.368249 0.060185 0.625794 9 H 9 1.443 1.100 -0.438852 -1.170224 1.460770 10 H 10 1.443 1.100 1.206670 -2.169756 -0.234148 11 H 11 1.443 1.100 1.951854 -0.307955 1.031861 12 H 12 1.443 1.100 1.246670 2.051427 -0.408311 13 H 13 1.443 1.100 2.368194 0.060527 -0.625898 14 H 14 1.443 1.100 0.841301 1.624453 1.227813 15 H 15 1.443 1.100 -1.246958 2.051230 0.408365 16 H 16 1.443 1.100 -1.951727 -0.308247 -1.031931 17 H 17 1.443 1.100 -1.206370 -2.169912 0.234214 18 H 18 1.443 1.100 0.439004 -1.170232 -1.460744 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.853356623 A.U. after 8 cycles Convg = 0.9601D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.34D+01 1.32D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 1.93D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.19D-02 2.49D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.17D-05 2.54D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.48D-07 1.39D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.68D-09 6.73D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.20D-12 5.33D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.97D-14 3.86D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.06 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000802069 -0.000496579 -0.002631288 2 6 -0.000216920 0.000401149 0.001165712 3 6 0.000200201 0.000231842 0.000341578 4 6 -0.000200254 0.000231765 -0.000341484 5 6 0.000216797 0.000401189 -0.001165833 6 6 -0.000801896 -0.000496876 0.002631332 7 1 0.000416134 -0.000476811 -0.000304574 8 1 0.000171143 0.000148344 0.000277994 9 1 0.000069405 0.000010319 0.000016485 10 1 -0.000012245 0.000018891 -0.000053732 11 1 0.000257087 -0.000007500 -0.000239914 12 1 0.000009830 0.000170585 0.000707163 13 1 -0.000171204 0.000148328 -0.000278007 14 1 -0.000416056 -0.000476906 0.000304556 15 1 -0.000009842 0.000170622 -0.000707136 16 1 -0.000257079 -0.000007552 0.000239874 17 1 0.000012241 0.000018896 0.000053748 18 1 -0.000069411 0.000010294 -0.000016477 ------------------------------------------------------------------- Cartesian Forces: Max 0.002631332 RMS 0.000634636 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 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12477 NET REACTION COORDINATE UP TO THIS POINT = 1.12278 # 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 -0.748542 1.282895 -0.199604 2 6 0 -1.522287 -0.054419 -0.053624 3 6 0 -0.656220 -1.235881 0.387957 4 6 0 0.656389 -1.235808 -0.387930 5 6 0 1.522301 -0.054205 0.053584 6 6 0 0.748359 1.282990 0.199617 7 1 0 -0.828322 1.609748 -1.240037 8 1 0 -2.363199 0.065037 0.635200 9 1 0 -0.436623 -1.169891 1.461335 10 1 0 1.206294 -2.169140 -0.235851 11 1 0 1.960412 -0.308326 1.024680 12 1 0 1.248030 2.058599 -0.386919 13 1 0 2.363142 0.065378 -0.635305 14 1 0 0.828085 1.609804 1.240067 15 1 0 -1.248318 2.058404 0.386974 16 1 0 -1.960284 -0.308620 -1.024751 17 1 0 -1.205994 -2.169297 0.235918 18 1 0 0.436775 -1.169900 -1.461309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551902 0.000000 3 C 2.588047 1.530007 0.000000 4 C 2.890184 2.500814 1.524777 0.000000 5 C 2.647389 3.046475 2.500824 1.530008 0.000000 6 C 1.549223 2.647382 2.890161 2.588053 1.551903 7 H 1.093480 2.158382 3.282924 3.320790 3.157154 8 H 2.187965 1.093563 2.160392 3.443386 3.930599 9 H 2.978618 2.172106 1.097596 2.149139 2.657800 10 H 3.967272 3.456936 2.174642 1.093907 2.157912 11 H 3.371837 3.654641 2.848251 2.134517 1.095238 12 H 2.150141 3.500085 3.883324 3.347112 2.175594 13 H 3.369682 3.930555 3.443383 2.160390 1.093564 14 H 2.159924 3.157139 3.320719 3.282889 2.158380 15 H 1.093281 2.175594 3.347073 3.883326 3.500085 16 H 2.163817 1.095238 2.134513 2.848193 3.654577 17 H 3.509497 2.157911 1.093907 2.174640 3.456943 18 H 3.002179 2.657781 2.149134 1.097596 2.172105 6 7 8 9 10 6 C 0.000000 7 H 2.159930 0.000000 8 H 3.369709 2.873759 0.000000 9 H 3.002123 3.895796 2.432949 0.000000 10 H 3.509493 4.407726 4.300181 2.564784 0.000000 11 H 2.163813 4.072466 4.357144 2.584325 2.370709 12 H 1.093281 2.289218 4.249705 4.083778 4.230644 13 H 2.187966 3.596696 4.894127 3.709511 2.547731 14 H 1.093480 2.982382 3.596729 3.061887 4.074530 15 H 2.150137 1.739211 2.297408 3.497855 4.927998 16 H 3.371802 2.237816 1.748542 3.040387 3.756477 17 H 3.967254 4.074586 2.547704 1.758519 2.457988 18 H 2.978662 3.062004 3.709484 3.050355 1.758518 11 12 13 14 15 11 H 0.000000 12 H 2.846477 0.000000 13 H 1.748541 2.297412 0.000000 14 H 2.237806 1.739210 2.873790 0.000000 15 H 4.037824 2.613554 4.249688 2.289205 0.000000 16 H 4.424028 4.037801 4.357013 4.072438 2.846518 17 H 3.756526 4.928008 4.300179 4.407652 4.230610 18 H 3.040381 3.497950 2.432917 3.895806 4.083826 16 17 18 16 H 0.000000 17 H 2.370730 0.000000 18 H 2.584237 2.564774 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2893768 4.1551815 2.4217960 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.0492992148 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.0382576447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.748542 1.282895 -0.199604 2 C 2 1.925 1.100 -1.522287 -0.054419 -0.053624 3 C 3 1.925 1.100 -0.656220 -1.235881 0.387957 4 C 4 1.925 1.100 0.656389 -1.235808 -0.387930 5 C 5 1.925 1.100 1.522301 -0.054205 0.053584 6 C 6 1.925 1.100 0.748359 1.282990 0.199617 7 H 7 1.443 1.100 -0.828322 1.609748 -1.240037 8 H 8 1.443 1.100 -2.363199 0.065037 0.635200 9 H 9 1.443 1.100 -0.436623 -1.169891 1.461335 10 H 10 1.443 1.100 1.206294 -2.169140 -0.235851 11 H 11 1.443 1.100 1.960412 -0.308326 1.024680 12 H 12 1.443 1.100 1.248030 2.058599 -0.386919 13 H 13 1.443 1.100 2.363142 0.065378 -0.635305 14 H 14 1.443 1.100 0.828085 1.609804 1.240067 15 H 15 1.443 1.100 -1.248318 2.058404 0.386974 16 H 16 1.443 1.100 -1.960284 -0.308620 -1.024751 17 H 17 1.443 1.100 -1.205994 -2.169297 0.235918 18 H 18 1.443 1.100 0.436775 -1.169900 -1.461309 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.853620031 A.U. after 8 cycles Convg = 0.9913D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.34D+01 1.33D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 1.97D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.19D-02 2.51D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.19D-05 2.57D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.49D-07 1.43D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.69D-09 6.73D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 31 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.24D-12 5.45D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.98D-14 3.71D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 360 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.06 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000898425 -0.000571812 -0.002827707 2 6 -0.000218711 0.000458340 0.001256153 3 6 0.000210108 0.000255813 0.000360805 4 6 -0.000210174 0.000255731 -0.000360707 5 6 0.000218572 0.000458378 -0.001256277 6 6 -0.000898223 -0.000572129 0.002827755 7 1 0.000451198 -0.000514448 -0.000325228 8 1 0.000188727 0.000166081 0.000300676 9 1 0.000073444 0.000010433 0.000017389 10 1 -0.000012561 0.000021162 -0.000056115 11 1 0.000278681 -0.000003911 -0.000260460 12 1 0.000007030 0.000178599 0.000759727 13 1 -0.000188793 0.000166061 -0.000300687 14 1 -0.000451111 -0.000514549 0.000325208 15 1 -0.000007043 0.000178641 -0.000759701 16 1 -0.000278674 -0.000003966 0.000260418 17 1 0.000012556 0.000021168 0.000056132 18 1 -0.000073450 0.000010407 -0.000017381 ------------------------------------------------------------------- Cartesian Forces: Max 0.002827755 RMS 0.000685774 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 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12477 NET REACTION COORDINATE UP TO THIS POINT = 1.24755 # 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 -0.746179 1.281254 -0.206629 2 6 0 -1.522768 -0.053250 -0.050452 3 6 0 -0.655702 -1.235231 0.388849 4 6 0 0.655871 -1.235158 -0.388822 5 6 0 1.522781 -0.053035 0.050411 6 6 0 0.745997 1.281349 0.206642 7 1 0 -0.814999 1.595014 -1.251968 8 1 0 -2.357996 0.070071 0.644600 9 1 0 -0.434440 -1.169581 1.461883 10 1 0 1.205937 -2.168502 -0.237496 11 1 0 1.968988 -0.308556 1.017418 12 1 0 1.249187 2.065461 -0.365486 13 1 0 2.357937 0.070412 -0.644705 14 1 0 0.814764 1.595067 1.251998 15 1 0 -1.249476 2.065267 0.365542 16 1 0 -1.968860 -0.308852 -1.017491 17 1 0 -1.205638 -2.168658 0.237563 18 1 0 0.434592 -1.169590 -1.461857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551897 0.000000 3 C 2.587563 1.530317 0.000000 4 C 2.886394 2.501573 1.524794 0.000000 5 C 2.644727 3.047219 2.501583 1.530318 0.000000 6 C 1.548349 2.644721 2.886371 2.587568 1.551897 7 H 1.093579 2.159017 3.275354 3.304293 3.142845 8 H 2.188494 1.093577 2.160331 3.443106 3.927932 9 H 2.981226 2.172052 1.097574 2.148997 2.658880 10 H 3.963903 3.457616 2.174627 1.093893 2.158351 11 H 3.376081 3.660312 2.853563 2.135504 1.095214 12 H 2.149814 3.503130 3.884867 3.353604 2.176202 13 H 3.360594 3.927888 3.443103 2.160329 1.093577 14 H 2.159309 3.142831 3.304222 3.275319 2.159014 15 H 1.093326 2.176202 3.353565 3.884870 3.503130 16 H 2.163535 1.095214 2.135499 2.853504 3.660248 17 H 3.508604 2.158350 1.093893 2.174625 3.457623 18 H 2.996074 2.658860 2.148991 1.097574 2.172051 6 7 8 9 10 6 C 0.000000 7 H 2.159315 0.000000 8 H 3.360621 2.881538 0.000000 9 H 2.996017 3.892660 2.429970 0.000000 10 H 3.508600 4.390602 4.300107 2.564483 0.000000 11 H 2.163530 4.065006 4.359488 2.591405 2.369906 12 H 1.093326 2.295220 4.244246 4.079139 4.236118 13 H 2.188495 3.572213 4.889001 3.711155 2.550619 14 H 1.093579 2.987637 3.572247 3.041026 4.066455 15 H 2.149811 1.739612 2.299455 3.511479 4.931278 16 H 3.376047 2.238544 1.748587 3.040164 3.761121 17 H 3.963885 4.066513 2.550592 1.758369 2.457921 18 H 2.981269 3.041146 3.711128 3.050160 1.758368 11 12 13 14 15 11 H 0.000000 12 H 2.840158 0.000000 13 H 1.748586 2.299459 0.000000 14 H 2.238535 1.739611 2.881568 0.000000 15 H 4.051973 2.603405 4.244228 2.295207 0.000000 16 H 4.432550 4.051950 4.359356 4.064978 2.840199 17 H 3.761170 4.931288 4.300104 4.390527 4.236085 18 H 3.040157 3.511574 2.429938 3.892669 4.079188 16 17 18 16 H 0.000000 17 H 2.369926 0.000000 18 H 2.591315 2.564473 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2923791 4.1547582 2.4250191 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.0955476403 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.0844922106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.746179 1.281254 -0.206629 2 C 2 1.925 1.100 -1.522768 -0.053250 -0.050452 3 C 3 1.925 1.100 -0.655702 -1.235231 0.388849 4 C 4 1.925 1.100 0.655871 -1.235158 -0.388822 5 C 5 1.925 1.100 1.522781 -0.053035 0.050411 6 C 6 1.925 1.100 0.745997 1.281349 0.206642 7 H 7 1.443 1.100 -0.814999 1.595014 -1.251968 8 H 8 1.443 1.100 -2.357996 0.070071 0.644600 9 H 9 1.443 1.100 -0.434440 -1.169581 1.461883 10 H 10 1.443 1.100 1.205937 -2.168502 -0.237496 11 H 11 1.443 1.100 1.968988 -0.308556 1.017418 12 H 12 1.443 1.100 1.249187 2.065461 -0.365486 13 H 13 1.443 1.100 2.357937 0.070412 -0.644705 14 H 14 1.443 1.100 0.814764 1.595067 1.251998 15 H 15 1.443 1.100 -1.249476 2.065267 0.365542 16 H 16 1.443 1.100 -1.968860 -0.308852 -1.017491 17 H 17 1.443 1.100 -1.205638 -2.168658 0.237563 18 H 18 1.443 1.100 0.434592 -1.169590 -1.461857 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.853902617 A.U. after 9 cycles Convg = 0.2283D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.34D+01 1.35D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.01D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.20D-02 2.52D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.20D-05 2.61D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.49D-07 1.47D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.70D-09 6.72D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 31 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.28D-12 5.54D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.01D-14 3.65D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 360 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.06 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000991066 -0.000645568 -0.003000386 2 6 -0.000216442 0.000515736 0.001336522 3 6 0.000217502 0.000278140 0.000376156 4 6 -0.000217577 0.000278055 -0.000376057 5 6 0.000216291 0.000515774 -0.001336649 6 6 -0.000990843 -0.000645902 0.003000438 7 1 0.000483043 -0.000548804 -0.000341175 8 1 0.000205869 0.000183450 0.000320837 9 1 0.000076682 0.000010224 0.000018073 10 1 -0.000012661 0.000023383 -0.000057690 11 1 0.000298096 0.000000423 -0.000279651 12 1 0.000003072 0.000183287 0.000806715 13 1 -0.000205940 0.000183428 -0.000320847 14 1 -0.000482949 -0.000548910 0.000341154 15 1 -0.000003084 0.000183332 -0.000806689 16 1 -0.000298091 0.000000365 0.000279607 17 1 0.000012654 0.000023389 0.000057708 18 1 -0.000076689 0.000010197 -0.000018064 ------------------------------------------------------------------- Cartesian Forces: Max 0.003000438 RMS 0.000731779 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 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 1.37233 # 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 -0.743745 1.279543 -0.213619 2 6 0 -1.523211 -0.052016 -0.047288 3 6 0 -0.655199 -1.234569 0.389721 4 6 0 0.655368 -1.234496 -0.389693 5 6 0 1.523224 -0.051801 0.047247 6 6 0 0.743564 1.279637 0.213633 7 1 0 -0.801583 1.580195 -1.263577 8 1 0 -2.352636 0.075288 0.653992 9 1 0 -0.432305 -1.169297 1.462416 10 1 0 1.205600 -2.167840 -0.239079 11 1 0 1.977579 -0.308646 1.010074 12 1 0 1.250145 2.072012 -0.344022 13 1 0 2.352576 0.075628 -0.654097 14 1 0 0.801351 1.580246 1.263605 15 1 0 -1.250435 2.071819 0.344079 16 1 0 -1.977452 -0.308943 -1.010148 17 1 0 -1.205301 -2.167997 0.239147 18 1 0 0.432457 -1.169308 -1.462390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551865 0.000000 3 C 2.587010 1.530638 0.000000 4 C 2.882519 2.502340 1.524819 0.000000 5 C 2.641908 3.047901 2.502350 1.530640 0.000000 6 C 1.547460 2.641903 2.882495 2.587016 1.551864 7 H 1.093685 2.159680 3.267678 3.287684 3.128322 8 H 2.188952 1.093593 2.160291 3.442805 3.925122 9 H 2.983775 2.172004 1.097550 2.148858 2.659999 10 H 3.960436 3.458310 2.174617 1.093879 2.158817 11 H 3.380145 3.665980 2.858967 2.136537 1.095191 12 H 2.149561 3.505860 3.886155 3.359888 2.176752 13 H 3.351214 3.925078 3.442802 2.160289 1.093594 14 H 2.158688 3.128307 3.287612 3.267641 2.159677 15 H 1.093372 2.176752 3.359850 3.886158 3.505860 16 H 2.163279 1.095191 2.136532 2.858908 3.665915 17 H 3.507643 2.158815 1.093879 2.174615 3.458317 18 H 2.989942 2.659979 2.148853 1.097550 2.172003 6 7 8 9 10 6 C 0.000000 7 H 2.158694 0.000000 8 H 3.351243 2.889218 0.000000 9 H 2.989884 3.889359 2.426977 0.000000 10 H 3.507639 4.373345 4.300029 2.564158 0.000000 11 H 2.163275 4.057209 4.361762 2.598630 2.369164 12 H 1.093372 2.301532 4.238275 4.074303 4.241385 13 H 2.188952 3.547379 4.883658 3.712820 2.553614 14 H 1.093685 2.992665 3.547416 3.020169 4.058279 15 H 2.149557 1.740034 2.301527 3.524890 4.934257 16 H 3.380111 2.239584 1.748645 3.039944 3.765882 17 H 3.960417 4.058338 2.553586 1.758212 2.457874 18 H 2.983818 3.020289 3.712793 3.049967 1.758211 11 12 13 14 15 11 H 0.000000 12 H 2.833773 0.000000 13 H 1.748644 2.301532 0.000000 14 H 2.239577 1.740034 2.889248 0.000000 15 H 4.065739 2.593527 4.238256 2.301520 0.000000 16 H 4.441122 4.065717 4.361629 4.057182 2.833816 17 H 3.765931 4.934265 4.300026 4.373269 4.241354 18 H 3.039937 3.524985 2.426945 3.889367 4.074353 16 17 18 16 H 0.000000 17 H 2.369184 0.000000 18 H 2.598540 2.564148 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2955387 4.1544341 2.4284024 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.1451466878 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.1340766363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.743745 1.279543 -0.213619 2 C 2 1.925 1.100 -1.523211 -0.052016 -0.047288 3 C 3 1.925 1.100 -0.655199 -1.234569 0.389721 4 C 4 1.925 1.100 0.655368 -1.234496 -0.389693 5 C 5 1.925 1.100 1.523224 -0.051801 0.047247 6 C 6 1.925 1.100 0.743564 1.279637 0.213633 7 H 7 1.443 1.100 -0.801583 1.580195 -1.263577 8 H 8 1.443 1.100 -2.352636 0.075288 0.653992 9 H 9 1.443 1.100 -0.432305 -1.169297 1.462416 10 H 10 1.443 1.100 1.205600 -2.167840 -0.239079 11 H 11 1.443 1.100 1.977579 -0.308646 1.010074 12 H 12 1.443 1.100 1.250145 2.072012 -0.344022 13 H 13 1.443 1.100 2.352576 0.075628 -0.654097 14 H 14 1.443 1.100 0.801351 1.580246 1.263605 15 H 15 1.443 1.100 -1.250435 2.071819 0.344079 16 H 16 1.443 1.100 -1.977452 -0.308943 -1.010148 17 H 17 1.443 1.100 -1.205301 -2.167997 0.239147 18 H 18 1.443 1.100 0.432457 -1.169308 -1.462390 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.854202260 A.U. after 9 cycles Convg = 0.2308D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.34D+01 1.37D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.05D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.20D-02 2.53D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.22D-05 2.64D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.50D-07 1.51D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.70D-09 6.72D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 31 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.31D-12 5.60D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.04D-14 3.58D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 360 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.06 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001078781 -0.000716883 -0.003148827 2 6 -0.000210289 0.000572547 0.001406770 3 6 0.000222466 0.000298692 0.000387684 4 6 -0.000222542 0.000298604 -0.000387588 5 6 0.000210130 0.000572588 -0.001406898 6 6 -0.001078547 -0.000717230 0.003148884 7 1 0.000511514 -0.000579897 -0.000352561 8 1 0.000222416 0.000200241 0.000338385 9 1 0.000079143 0.000009728 0.000018557 10 1 -0.000012539 0.000025516 -0.000058468 11 1 0.000315213 0.000005406 -0.000297329 12 1 -0.000001876 0.000184933 0.000847861 13 1 -0.000222490 0.000200218 -0.000338394 14 1 -0.000511413 -0.000580008 0.000352538 15 1 0.000001863 0.000184981 -0.000847836 16 1 -0.000315211 0.000005345 0.000297283 17 1 0.000012532 0.000025522 0.000058486 18 1 -0.000079150 0.000009699 -0.000018548 ------------------------------------------------------------------- Cartesian Forces: Max 0.003148884 RMS 0.000772471 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 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 1.49710 # 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 -0.741242 1.277763 -0.220573 2 6 0 -1.523615 -0.050718 -0.044132 3 6 0 -0.654712 -1.233896 0.390572 4 6 0 0.654881 -1.233823 -0.390544 5 6 0 1.523627 -0.050503 0.044091 6 6 0 0.741061 1.277856 0.220587 7 1 0 -0.788083 1.565290 -1.274861 8 1 0 -2.347118 0.080688 0.663372 9 1 0 -0.430217 -1.169044 1.462934 10 1 0 1.205284 -2.167156 -0.240598 11 1 0 1.986183 -0.308595 1.002645 12 1 0 1.250909 2.078253 -0.322535 13 1 0 2.347055 0.081027 -0.663478 14 1 0 0.787853 1.565338 1.274890 15 1 0 -1.251199 2.078060 0.322592 16 1 0 -1.986056 -0.308894 -1.002720 17 1 0 -1.204985 -2.167312 0.240666 18 1 0 0.430369 -1.169055 -1.462907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551805 0.000000 3 C 2.586391 1.530971 0.000000 4 C 2.878562 2.503115 1.524853 0.000000 5 C 2.638933 3.048518 2.503124 1.530972 0.000000 6 C 1.546559 2.638928 2.878537 2.586396 1.551805 7 H 1.093796 2.160366 3.259893 3.270963 3.113587 8 H 2.189335 1.093612 2.160275 3.442481 3.922166 9 H 2.986268 2.171962 1.097526 2.148724 2.661157 10 H 3.956872 3.459017 2.174612 1.093864 2.159308 11 H 3.384028 3.671638 2.864462 2.137613 1.095170 12 H 2.149383 3.508277 3.887190 3.365965 2.177243 13 H 3.341545 3.922120 3.442477 2.160273 1.093612 14 H 2.158064 3.113573 3.270890 3.259855 2.160363 15 H 1.093417 2.177244 3.365928 3.887194 3.508276 16 H 2.163052 1.095170 2.137608 2.864402 3.671573 17 H 3.506614 2.159307 1.093864 2.174610 3.459024 18 H 2.983787 2.661137 2.148718 1.097525 2.171961 6 7 8 9 10 6 C 0.000000 7 H 2.158069 0.000000 8 H 3.341574 2.896789 0.000000 9 H 2.983729 3.885894 2.423971 0.000000 10 H 3.506609 4.355958 4.299944 2.563808 0.000000 11 H 2.163047 4.049078 4.363960 2.605999 2.368482 12 H 1.093417 2.308148 4.231794 4.069278 4.246445 13 H 2.189335 3.522203 4.878093 3.714505 2.556716 14 H 1.093796 2.997466 3.522241 2.999316 4.049995 15 H 2.149380 1.740479 2.303620 3.538089 4.936938 16 H 3.383995 2.240930 1.748715 3.039727 3.770758 17 H 3.956853 4.050056 2.556687 1.758051 2.457847 18 H 2.986312 2.999438 3.714479 3.049779 1.758050 11 12 13 14 15 11 H 0.000000 12 H 2.827326 0.000000 13 H 1.748714 2.303625 0.000000 14 H 2.240923 1.740479 2.896818 0.000000 15 H 4.079123 2.583938 4.231774 2.308136 0.000000 16 H 4.449739 4.079101 4.363825 4.049051 2.827369 17 H 3.770809 4.936946 4.299941 4.355880 4.246414 18 H 3.039720 3.538184 2.423939 3.885901 4.069329 16 17 18 16 H 0.000000 17 H 2.368502 0.000000 18 H 2.605908 2.563798 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2988542 4.1542110 2.4319448 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.1981149418 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.1870295467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.741242 1.277763 -0.220573 2 C 2 1.925 1.100 -1.523615 -0.050718 -0.044132 3 C 3 1.925 1.100 -0.654712 -1.233896 0.390572 4 C 4 1.925 1.100 0.654881 -1.233823 -0.390544 5 C 5 1.925 1.100 1.523627 -0.050503 0.044091 6 C 6 1.925 1.100 0.741061 1.277856 0.220587 7 H 7 1.443 1.100 -0.788083 1.565290 -1.274861 8 H 8 1.443 1.100 -2.347118 0.080688 0.663372 9 H 9 1.443 1.100 -0.430217 -1.169044 1.462934 10 H 10 1.443 1.100 1.205284 -2.167156 -0.240598 11 H 11 1.443 1.100 1.986183 -0.308595 1.002645 12 H 12 1.443 1.100 1.250909 2.078253 -0.322535 13 H 13 1.443 1.100 2.347055 0.081027 -0.663478 14 H 14 1.443 1.100 0.787853 1.565338 1.274890 15 H 15 1.443 1.100 -1.251199 2.078060 0.322592 16 H 16 1.443 1.100 -1.986056 -0.308894 -1.002720 17 H 17 1.443 1.100 -1.204985 -2.167312 0.240666 18 H 18 1.443 1.100 0.430369 -1.169055 -1.462907 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.854516819 A.U. after 9 cycles Convg = 0.2330D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.34D+01 1.39D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.09D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.20D-02 2.54D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.24D-05 2.68D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.50D-07 1.55D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.71D-09 6.71D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 31 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.34D-12 5.65D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.07D-14 3.50D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 360 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.06 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001160828 -0.000785166 -0.003273109 2 6 -0.000200609 0.000628085 0.001466948 3 6 0.000225155 0.000317380 0.000395600 4 6 -0.000225224 0.000317289 -0.000395509 5 6 0.000200444 0.000628131 -0.001467077 6 6 -0.001160595 -0.000785526 0.003273171 7 1 0.000536406 -0.000607573 -0.000359599 8 1 0.000238193 0.000216263 0.000353265 9 1 0.000080856 0.000008983 0.000018851 10 1 -0.000012230 0.000027567 -0.000058499 11 1 0.000329944 0.000010932 -0.000313424 12 1 -0.000007601 0.000183819 0.000883327 13 1 -0.000238271 0.000216240 -0.000353272 14 1 -0.000536302 -0.000607689 0.000359574 15 1 0.000007586 0.000183869 -0.000883301 16 1 -0.000329944 0.000010868 0.000313377 17 1 0.000012224 0.000027573 0.000058517 18 1 -0.000080862 0.000008954 -0.000018843 ------------------------------------------------------------------- Cartesian Forces: Max 0.003273171 RMS 0.000807816 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 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 1.62188 # 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 -0.738672 1.275915 -0.227489 2 6 0 -1.523978 -0.049355 -0.040984 3 6 0 -0.654241 -1.233212 0.391403 4 6 0 0.654409 -1.233139 -0.391375 5 6 0 1.523990 -0.049140 0.040943 6 6 0 0.738492 1.276008 0.227503 7 1 0 -0.774509 1.550296 -1.285823 8 1 0 -2.341438 0.086268 0.672737 9 1 0 -0.428178 -1.168823 1.463436 10 1 0 1.204990 -2.166449 -0.242050 11 1 0 1.994795 -0.308403 0.995131 12 1 0 1.251485 2.084184 -0.301029 13 1 0 2.341373 0.086608 -0.672843 14 1 0 0.774282 1.550341 1.285850 15 1 0 -1.251775 2.083993 0.301087 16 1 0 -1.994667 -0.308703 -0.995207 17 1 0 -1.204691 -2.166605 0.242119 18 1 0 0.428329 -1.168835 -1.463409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551718 0.000000 3 C 2.585706 1.531313 0.000000 4 C 2.874524 2.503895 1.524896 0.000000 5 C 2.635805 3.049069 2.503904 1.531314 0.000000 6 C 1.545649 2.635800 2.874500 2.585710 1.551717 7 H 1.093910 2.161067 3.251995 3.254129 3.098644 8 H 2.189640 1.093633 2.160280 3.442132 3.919060 9 H 2.988708 2.171927 1.097499 2.148594 2.662355 10 H 3.953214 3.459737 2.174611 1.093848 2.159825 11 H 3.387729 3.677282 2.870043 2.138731 1.095149 12 H 2.149286 3.510385 3.887977 3.371839 2.177676 13 H 3.331587 3.919014 3.442128 2.160279 1.093633 14 H 2.157437 3.098631 3.254055 3.251956 2.161063 15 H 1.093461 2.177677 3.371802 3.887983 3.510385 16 H 2.162852 1.095149 2.138726 2.869983 3.677217 17 H 3.505517 2.159824 1.093848 2.174609 3.459744 18 H 2.977615 2.662335 2.148588 1.097499 2.171926 6 7 8 9 10 6 C 0.000000 7 H 2.157442 0.000000 8 H 3.331618 2.904238 0.000000 9 H 2.977557 3.882264 2.420955 0.000000 10 H 3.505511 4.338441 4.299851 2.563430 0.000000 11 H 2.162847 4.040614 4.366076 2.613509 2.367857 12 H 1.093461 2.315060 4.224805 4.064069 4.251296 13 H 2.189640 3.496691 4.872300 3.716209 2.559925 14 H 1.093910 3.002041 3.496730 2.978472 4.041598 15 H 2.149283 1.740947 2.305730 3.551081 4.939326 16 H 3.387696 2.242571 1.748798 3.039510 3.775747 17 H 3.953195 4.041660 2.559895 1.757884 2.457840 18 H 2.988752 2.978596 3.716183 3.049594 1.757883 11 12 13 14 15 11 H 0.000000 12 H 2.820818 0.000000 13 H 1.748797 2.305735 0.000000 14 H 2.242565 1.740947 2.904268 0.000000 15 H 4.092123 2.574656 4.224784 2.315048 0.000000 16 H 4.458392 4.092102 4.365941 4.040588 2.820862 17 H 3.775798 4.939333 4.299848 4.338363 4.251267 18 H 3.039503 3.551175 2.420923 3.882271 4.064122 16 17 18 16 H 0.000000 17 H 2.367876 0.000000 18 H 2.613417 2.563420 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3023251 4.1540909 2.4356453 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.2544860344 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.2433846170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.738672 1.275915 -0.227489 2 C 2 1.925 1.100 -1.523978 -0.049355 -0.040984 3 C 3 1.925 1.100 -0.654241 -1.233212 0.391403 4 C 4 1.925 1.100 0.654409 -1.233139 -0.391375 5 C 5 1.925 1.100 1.523990 -0.049140 0.040943 6 C 6 1.925 1.100 0.738492 1.276008 0.227503 7 H 7 1.443 1.100 -0.774509 1.550296 -1.285823 8 H 8 1.443 1.100 -2.341438 0.086268 0.672737 9 H 9 1.443 1.100 -0.428178 -1.168823 1.463436 10 H 10 1.443 1.100 1.204990 -2.166449 -0.242050 11 H 11 1.443 1.100 1.994795 -0.308403 0.995131 12 H 12 1.443 1.100 1.251485 2.084184 -0.301029 13 H 13 1.443 1.100 2.341373 0.086608 -0.672843 14 H 14 1.443 1.100 0.774282 1.550341 1.285850 15 H 15 1.443 1.100 -1.251775 2.083993 0.301087 16 H 16 1.443 1.100 -1.994667 -0.308703 -0.995207 17 H 17 1.443 1.100 -1.204691 -2.166605 0.242119 18 H 18 1.443 1.100 0.428329 -1.168835 -1.463409 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.854844163 A.U. after 9 cycles Convg = 0.2349D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.35D+01 1.41D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.13D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.20D-02 2.55D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.26D-05 2.71D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.50D-07 1.59D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.72D-09 6.70D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 31 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.36D-12 5.67D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.09D-14 3.42D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 360 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.07 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001236466 -0.000849944 -0.003373813 2 6 -0.000187745 0.000681668 0.001517107 3 6 0.000225747 0.000334254 0.000400149 4 6 -0.000225801 0.000334161 -0.000400064 5 6 0.000187576 0.000681723 -0.001517235 6 6 -0.001236244 -0.000850317 0.003373881 7 1 0.000557592 -0.000631604 -0.000362640 8 1 0.000253061 0.000231366 0.000365460 9 1 0.000081860 0.000008024 0.000018978 10 1 -0.000011753 0.000029523 -0.000057845 11 1 0.000342267 0.000016872 -0.000327860 12 1 -0.000014003 0.000180135 0.000913193 13 1 -0.000253141 0.000231342 -0.000365465 14 1 -0.000557484 -0.000631721 0.000362615 15 1 0.000013986 0.000180187 -0.000913167 16 1 -0.000342269 0.000016806 0.000327813 17 1 0.000011748 0.000029529 0.000057863 18 1 -0.000081863 0.000007995 -0.000018969 ------------------------------------------------------------------- Cartesian Forces: Max 0.003373881 RMS 0.000837856 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 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 1.74666 # 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 -0.736038 1.274000 -0.234365 2 6 0 -1.524300 -0.047929 -0.037844 3 6 0 -0.653785 -1.232517 0.392214 4 6 0 0.653954 -1.232445 -0.392186 5 6 0 1.524311 -0.047713 0.037802 6 6 0 0.735858 1.274091 0.234379 7 1 0 -0.760873 1.535216 -1.296459 8 1 0 -2.335596 0.092030 0.682082 9 1 0 -0.426187 -1.168635 1.463923 10 1 0 1.204717 -2.165718 -0.243433 11 1 0 2.003410 -0.308070 0.987532 12 1 0 1.251874 2.089808 -0.279511 13 1 0 2.335529 0.092368 -0.682189 14 1 0 0.760648 1.535257 1.296486 15 1 0 -1.252165 2.089617 0.279570 16 1 0 -2.003282 -0.308372 -0.987609 17 1 0 -1.204418 -2.165873 0.243503 18 1 0 0.426338 -1.168647 -1.463896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551603 0.000000 3 C 2.584955 1.531664 0.000000 4 C 2.870409 2.504680 1.524947 0.000000 5 C 2.632523 3.049549 2.504690 1.531666 0.000000 6 C 1.544732 2.632518 2.870384 2.584959 1.551602 7 H 1.094026 2.161777 3.243983 3.237188 3.083502 8 H 2.189866 1.093656 2.160309 3.441757 3.915802 9 H 2.991096 2.171898 1.097471 2.148468 2.663593 10 H 3.949464 3.460467 2.174613 1.093831 2.160365 11 H 3.391246 3.682907 2.875707 2.139888 1.095129 12 H 2.149273 3.512187 3.888521 3.377509 2.178051 13 H 3.321343 3.915755 3.441753 2.160307 1.093656 14 H 2.156810 3.083489 3.237113 3.243944 2.161773 15 H 1.093503 2.178052 3.377473 3.888527 3.512187 16 H 2.162680 1.095130 2.139883 2.875646 3.682842 17 H 3.504349 2.160364 1.093831 2.174612 3.460474 18 H 2.971429 2.663573 2.148462 1.097471 2.171897 6 7 8 9 10 6 C 0.000000 7 H 2.156816 0.000000 8 H 3.321375 2.911557 0.000000 9 H 2.971369 3.878470 2.417931 0.000000 10 H 3.504343 4.320800 4.299746 2.563023 0.000000 11 H 2.162675 4.031821 4.368106 2.621156 2.367286 12 H 1.093503 2.322263 4.217312 4.058682 4.255940 13 H 2.189866 3.470856 4.866276 3.717929 2.563239 14 H 1.094027 3.006392 3.470897 2.957642 4.033084 15 H 2.149270 1.741435 2.307855 3.563866 4.941425 16 H 3.391214 2.244501 1.748892 3.039291 3.780845 17 H 3.949444 4.033147 2.563209 1.757713 2.457853 18 H 2.991139 2.957766 3.717904 3.049413 1.757712 11 12 13 14 15 11 H 0.000000 12 H 2.814254 0.000000 13 H 1.748892 2.307861 0.000000 14 H 2.244497 1.741435 2.911586 0.000000 15 H 4.104740 2.565694 4.217290 2.322252 0.000000 16 H 4.467076 4.104718 4.367969 4.031795 2.814298 17 H 3.780896 4.941431 4.299743 4.320721 4.255911 18 H 3.039284 3.563959 2.417899 3.878476 4.058736 16 17 18 16 H 0.000000 17 H 2.367304 0.000000 18 H 2.621064 2.563013 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3059523 4.1540753 2.4395034 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.3143045380 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.3031864685 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.736038 1.274000 -0.234365 2 C 2 1.925 1.100 -1.524300 -0.047929 -0.037844 3 C 3 1.925 1.100 -0.653785 -1.232517 0.392214 4 C 4 1.925 1.100 0.653954 -1.232445 -0.392186 5 C 5 1.925 1.100 1.524311 -0.047713 0.037802 6 C 6 1.925 1.100 0.735858 1.274091 0.234379 7 H 7 1.443 1.100 -0.760873 1.535216 -1.296459 8 H 8 1.443 1.100 -2.335596 0.092030 0.682082 9 H 9 1.443 1.100 -0.426187 -1.168635 1.463923 10 H 10 1.443 1.100 1.204717 -2.165718 -0.243433 11 H 11 1.443 1.100 2.003410 -0.308070 0.987532 12 H 12 1.443 1.100 1.251874 2.089808 -0.279511 13 H 13 1.443 1.100 2.335529 0.092368 -0.682189 14 H 14 1.443 1.100 0.760648 1.535257 1.296486 15 H 15 1.443 1.100 -1.252165 2.089617 0.279570 16 H 16 1.443 1.100 -2.003282 -0.308372 -0.987609 17 H 17 1.443 1.100 -1.204418 -2.165873 0.243503 18 H 18 1.443 1.100 0.426338 -1.168647 -1.463896 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.855182156 A.U. after 9 cycles Convg = 0.2364D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.35D+01 1.42D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.17D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.21D-02 2.56D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.27D-05 2.74D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.50D-07 1.63D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.72D-09 6.68D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.37D-12 5.72D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.14D-14 3.48D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.07 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001305095 -0.000910934 -0.003451282 2 6 -0.000172118 0.000732609 0.001557135 3 6 0.000224412 0.000349337 0.000401572 4 6 -0.000224443 0.000349242 -0.000401496 5 6 0.000171944 0.000732676 -0.001557260 6 6 -0.001304891 -0.000911318 0.003451354 7 1 0.000574830 -0.000651608 -0.000362013 8 1 0.000266894 0.000245403 0.000374953 9 1 0.000082186 0.000006866 0.000018952 10 1 -0.000011132 0.000031374 -0.000056568 11 1 0.000352144 0.000023094 -0.000340547 12 1 -0.000020902 0.000174153 0.000937474 13 1 -0.000266975 0.000245381 -0.000374955 14 1 -0.000574719 -0.000651725 0.000361988 15 1 0.000020883 0.000174207 -0.000937448 16 1 -0.000352148 0.000023025 0.000340499 17 1 0.000011129 0.000031380 0.000056586 18 1 -0.000082187 0.000006837 -0.000018945 ------------------------------------------------------------------- Cartesian Forces: Max 0.003451354 RMS 0.000862582 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 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 1.87144 # 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 -0.733340 1.272017 -0.241202 2 6 0 -1.524579 -0.046439 -0.034712 3 6 0 -0.653345 -1.231811 0.393005 4 6 0 0.653514 -1.231739 -0.392976 5 6 0 1.524591 -0.046224 0.034670 6 6 0 0.733161 1.272108 0.241215 7 1 0 -0.747187 1.520054 -1.306771 8 1 0 -2.329589 0.097971 0.691403 9 1 0 -0.424244 -1.168481 1.464396 10 1 0 1.204467 -2.164963 -0.244746 11 1 0 2.012024 -0.307598 0.979847 12 1 0 1.252082 2.095124 -0.257984 13 1 0 2.329521 0.098309 -0.691509 14 1 0 0.746965 1.520093 1.306797 15 1 0 -1.252374 2.094935 0.258043 16 1 0 -2.011896 -0.307902 -0.979925 17 1 0 -1.204168 -2.165118 0.244816 18 1 0 0.424396 -1.168494 -1.464368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551459 0.000000 3 C 2.584138 1.532024 0.000000 4 C 2.866216 2.505470 1.525007 0.000000 5 C 2.629091 3.049959 2.505479 1.532025 0.000000 6 C 1.543811 2.629086 2.866191 2.584142 1.551458 7 H 1.094144 2.162492 3.235862 3.220147 3.068169 8 H 2.190011 1.093681 2.160360 3.441353 3.912390 9 H 2.993432 2.171874 1.097441 2.148347 2.664870 10 H 3.945623 3.461206 2.174618 1.093814 2.160927 11 H 3.394579 3.688508 2.881448 2.141081 1.095111 12 H 2.149347 3.513687 3.888822 3.382976 2.178366 13 H 3.310814 3.912343 3.441349 2.160359 1.093681 14 H 2.156188 3.068156 3.220071 3.235821 2.162489 15 H 1.093542 2.178368 3.382941 3.888829 3.513686 16 H 2.162536 1.095111 2.141075 2.881387 3.688443 17 H 3.503112 2.160926 1.093814 2.174617 3.461214 18 H 2.965230 2.664850 2.148341 1.097441 2.171874 6 7 8 9 10 6 C 0.000000 7 H 2.156193 0.000000 8 H 3.310847 2.918736 0.000000 9 H 2.965170 3.874516 2.414903 0.000000 10 H 3.503105 4.303045 4.299628 2.562585 0.000000 11 H 2.162530 4.022707 4.370045 2.628937 2.366766 12 H 1.093542 2.329750 4.209315 4.053120 4.260374 13 H 2.190010 3.444712 4.860016 3.719665 2.566660 14 H 1.094144 3.010520 3.444754 2.936835 4.024454 15 H 2.149343 1.741937 2.309991 3.576446 4.943237 16 H 3.394547 2.246718 1.749000 3.039068 3.786047 17 H 3.945603 4.024519 2.566629 1.757538 2.457884 18 H 2.993475 2.936960 3.719639 3.049237 1.757537 11 12 13 14 15 11 H 0.000000 12 H 2.807634 0.000000 13 H 1.748999 2.309998 0.000000 14 H 2.246714 1.741937 2.918764 0.000000 15 H 4.116972 2.557066 4.209292 2.329739 0.000000 16 H 4.475783 4.116951 4.369907 4.022683 2.807679 17 H 3.786098 4.943242 4.299624 4.302965 4.260347 18 H 3.039061 3.576540 2.414871 3.874521 4.053175 16 17 18 16 H 0.000000 17 H 2.366784 0.000000 18 H 2.628844 2.562575 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3097369 4.1541655 2.4435188 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.3776125490 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.3664772548 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.733340 1.272017 -0.241202 2 C 2 1.925 1.100 -1.524579 -0.046439 -0.034712 3 C 3 1.925 1.100 -0.653345 -1.231811 0.393005 4 C 4 1.925 1.100 0.653514 -1.231739 -0.392976 5 C 5 1.925 1.100 1.524591 -0.046224 0.034670 6 C 6 1.925 1.100 0.733161 1.272108 0.241215 7 H 7 1.443 1.100 -0.747187 1.520054 -1.306771 8 H 8 1.443 1.100 -2.329589 0.097971 0.691403 9 H 9 1.443 1.100 -0.424244 -1.168481 1.464396 10 H 10 1.443 1.100 1.204467 -2.164963 -0.244746 11 H 11 1.443 1.100 2.012024 -0.307598 0.979847 12 H 12 1.443 1.100 1.252082 2.095124 -0.257984 13 H 13 1.443 1.100 2.329521 0.098309 -0.691509 14 H 14 1.443 1.100 0.746965 1.520093 1.306797 15 H 15 1.443 1.100 -1.252374 2.094935 0.258043 16 H 16 1.443 1.100 -2.011896 -0.307902 -0.979925 17 H 17 1.443 1.100 -1.204168 -2.165118 0.244816 18 H 18 1.443 1.100 0.424396 -1.168494 -1.464368 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.855528647 A.U. after 9 cycles Convg = 0.2377D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.35D+01 1.44D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.21D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.21D-02 2.57D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.29D-05 2.77D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.49D-07 1.66D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.73D-09 6.64D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.38D-12 5.76D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.15D-14 3.38D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 358 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.07 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001365809 -0.000967429 -0.003505495 2 6 -0.000154149 0.000780200 0.001586846 3 6 0.000221279 0.000362554 0.000400070 4 6 -0.000221283 0.000362461 -0.000400004 5 6 0.000153968 0.000780282 -0.001586965 6 6 -0.001365625 -0.000967822 0.003505568 7 1 0.000588139 -0.000667510 -0.000358156 8 1 0.000279540 0.000258217 0.000381721 9 1 0.000081856 0.000005504 0.000018788 10 1 -0.000010386 0.000033106 -0.000054713 11 1 0.000359529 0.000029461 -0.000351379 12 1 -0.000028089 0.000166188 0.000956012 13 1 -0.000279623 0.000258197 -0.000381719 14 1 -0.000588027 -0.000667627 0.000358133 15 1 0.000028066 0.000166242 -0.000955988 16 1 -0.000359536 0.000029389 0.000351332 17 1 0.000010385 0.000033112 0.000054731 18 1 -0.000081854 0.000005475 -0.000018781 ------------------------------------------------------------------- Cartesian Forces: Max 0.003505568 RMS 0.000881895 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 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 1.99621 # 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 -0.730583 1.269968 -0.247997 2 6 0 -1.524816 -0.044888 -0.031589 3 6 0 -0.652921 -1.231094 0.393775 4 6 0 0.653090 -1.231022 -0.393747 5 6 0 1.524827 -0.044672 0.031546 6 6 0 0.730404 1.270058 0.248011 7 1 0 -0.733462 1.504817 -1.316758 8 1 0 -2.323418 0.104090 0.700694 9 1 0 -0.422352 -1.168363 1.464854 10 1 0 1.204240 -2.164183 -0.245987 11 1 0 2.020631 -0.306987 0.972076 12 1 0 1.252113 2.100136 -0.236450 13 1 0 2.323348 0.104428 -0.700801 14 1 0 0.733243 1.504853 1.316784 15 1 0 -1.252405 2.099948 0.236510 16 1 0 -2.020504 -0.307293 -0.972155 17 1 0 -1.203941 -2.164338 0.246057 18 1 0 0.422503 -1.168377 -1.464826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551285 0.000000 3 C 2.583256 1.532391 0.000000 4 C 2.861947 2.506261 1.525075 0.000000 5 C 2.625509 3.050297 2.506271 1.532392 0.000000 6 C 1.542888 2.625504 2.861921 2.583260 1.551283 7 H 1.094264 2.163212 3.227634 3.203013 3.052656 8 H 2.190071 1.093709 2.160435 3.440919 3.908821 9 H 2.995717 2.171858 1.097409 2.148231 2.666188 10 H 3.941692 3.461954 2.174625 1.093795 2.161510 11 H 3.397726 3.694081 2.887263 2.142308 1.095092 12 H 2.149511 3.514887 3.888886 3.388243 2.178623 13 H 3.300001 3.908773 3.440914 2.160433 1.093709 14 H 2.155573 3.052644 3.202936 3.227593 2.163209 15 H 1.093578 2.178625 3.388208 3.888894 3.514886 16 H 2.162418 1.095093 2.142302 2.887202 3.694016 17 H 3.501802 2.161509 1.093795 2.174624 3.461961 18 H 2.959021 2.666168 2.148225 1.097409 2.171857 6 7 8 9 10 6 C 0.000000 7 H 2.155578 0.000000 8 H 3.300035 2.925767 0.000000 9 H 2.958961 3.870407 2.411873 0.000000 10 H 3.501794 4.285184 4.299493 2.562115 0.000000 11 H 2.162413 4.013281 4.371887 2.636847 2.366295 12 H 1.093578 2.337515 4.200817 4.047389 4.264599 13 H 2.190070 3.418272 4.853517 3.721414 2.570186 14 H 1.094264 3.014427 3.418315 2.916060 4.015709 15 H 2.149507 1.742448 2.312139 3.588827 4.944767 16 H 3.397695 2.249215 1.749120 3.038840 3.791349 17 H 3.941671 4.015775 2.570154 1.757360 2.457934 18 H 2.995760 2.916187 3.721389 3.049067 1.757359 11 12 13 14 15 11 H 0.000000 12 H 2.800964 0.000000 13 H 1.749119 2.312146 0.000000 14 H 2.249213 1.742448 2.925795 0.000000 15 H 4.128821 2.548784 4.200793 2.337505 0.000000 16 H 4.484507 4.128801 4.371749 4.013257 2.801009 17 H 3.791401 4.944771 4.299489 4.285102 4.264572 18 H 3.038832 3.588919 2.411842 3.870411 4.047445 16 17 18 16 H 0.000000 17 H 2.366313 0.000000 18 H 2.636754 2.562105 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3136792 4.1543619 2.4476907 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.4444250008 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.4332719695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.730583 1.269968 -0.247997 2 C 2 1.925 1.100 -1.524816 -0.044888 -0.031589 3 C 3 1.925 1.100 -0.652921 -1.231094 0.393775 4 C 4 1.925 1.100 0.653090 -1.231022 -0.393747 5 C 5 1.925 1.100 1.524827 -0.044672 0.031546 6 C 6 1.925 1.100 0.730404 1.270058 0.248011 7 H 7 1.443 1.100 -0.733462 1.504817 -1.316758 8 H 8 1.443 1.100 -2.323418 0.104090 0.700694 9 H 9 1.443 1.100 -0.422352 -1.168363 1.464854 10 H 10 1.443 1.100 1.204240 -2.164183 -0.245987 11 H 11 1.443 1.100 2.020631 -0.306987 0.972076 12 H 12 1.443 1.100 1.252113 2.100136 -0.236450 13 H 13 1.443 1.100 2.323348 0.104428 -0.700801 14 H 14 1.443 1.100 0.733243 1.504853 1.316784 15 H 15 1.443 1.100 -1.252405 2.099948 0.236510 16 H 16 1.443 1.100 -2.020504 -0.307293 -0.972155 17 H 17 1.443 1.100 -1.203941 -2.164338 0.246057 18 H 18 1.443 1.100 0.422503 -1.168377 -1.464826 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00554 SCF Done: E(RwB97XD) = -235.855881466 A.U. after 9 cycles Convg = 0.2386D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.35D+01 1.45D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.24D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.21D-02 2.58D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.30D-05 2.79D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.48D-07 1.69D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.73D-09 6.59D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.37D-12 5.78D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.15D-14 3.27D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.68D-16 1.79D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.07 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001417711 -0.001018587 -0.003536750 2 6 -0.000134275 0.000823777 0.001606148 3 6 0.000216433 0.000373710 0.000395786 4 6 -0.000216409 0.000373621 -0.000395731 5 6 0.000134084 0.000823873 -0.001606256 6 6 -0.001417545 -0.001018986 0.003536821 7 1 0.000597551 -0.000679266 -0.000351335 8 1 0.000290845 0.000269632 0.000385731 9 1 0.000080889 0.000003917 0.000018495 10 1 -0.000009522 0.000034698 -0.000052307 11 1 0.000364373 0.000035848 -0.000360243 12 1 -0.000035369 0.000156556 0.000968687 13 1 -0.000290928 0.000269614 -0.000385725 14 1 -0.000597437 -0.000679382 0.000351312 15 1 0.000035345 0.000156610 -0.000968666 16 1 -0.000364385 0.000035773 0.000360199 17 1 0.000009524 0.000034702 0.000052324 18 1 -0.000080884 0.000003889 -0.000018489 ------------------------------------------------------------------- Cartesian Forces: Max 0.003536821 RMS 0.000895730 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 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 2.12099 # 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 -0.727767 1.267852 -0.254751 2 6 0 -1.525009 -0.043275 -0.028474 3 6 0 -0.652512 -1.230366 0.394526 4 6 0 0.652681 -1.230295 -0.394497 5 6 0 1.525020 -0.043059 0.028432 6 6 0 0.727588 1.267941 0.254765 7 1 0 -0.719706 1.489510 -1.326424 8 1 0 -2.317082 0.110387 0.709951 9 1 0 -0.420510 -1.168285 1.465299 10 1 0 1.204036 -2.163378 -0.247153 11 1 0 2.029228 -0.306239 0.964220 12 1 0 1.251970 2.104846 -0.214912 13 1 0 2.317009 0.110724 -0.710057 14 1 0 0.719489 1.489543 1.326449 15 1 0 -1.252263 2.104659 0.214973 16 1 0 -2.029100 -0.306546 -0.964300 17 1 0 -1.203737 -2.163533 0.247223 18 1 0 0.420661 -1.168300 -1.465271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551080 0.000000 3 C 2.582309 1.532764 0.000000 4 C 2.857604 2.507055 1.525152 0.000000 5 C 2.621780 3.050560 2.507064 1.532766 0.000000 6 C 1.541968 2.621776 2.857578 2.582312 1.551079 7 H 1.094386 2.163935 3.219303 3.185792 3.036972 8 H 2.190045 1.093738 2.160533 3.440454 3.905094 9 H 2.997956 2.171849 1.097376 2.148121 2.667547 10 H 3.937672 3.462708 2.174634 1.093776 2.162113 11 H 3.400687 3.699621 2.893146 2.143565 1.095075 12 H 2.149769 3.515793 3.888716 3.393311 2.178823 13 H 3.288907 3.905045 3.440449 2.160532 1.093738 14 H 2.154969 3.036960 3.185715 3.219260 2.163931 15 H 1.093610 2.178825 3.393278 3.888725 3.515792 16 H 2.162327 1.095075 2.143559 2.893085 3.699556 17 H 3.500418 2.162110 1.093776 2.174633 3.462715 18 H 2.952809 2.667527 2.148115 1.097376 2.171848 6 7 8 9 10 6 C 0.000000 7 H 2.154973 0.000000 8 H 3.288942 2.932646 0.000000 9 H 2.952748 3.866149 2.408846 0.000000 10 H 3.500411 4.267224 4.299340 2.561610 0.000000 11 H 2.162322 4.003549 4.373630 2.644885 2.365868 12 H 1.093610 2.345550 4.191822 4.041496 4.268615 13 H 2.190044 3.391548 4.846775 3.723178 2.573817 14 H 1.094386 3.018115 3.391593 2.895329 4.006849 15 H 2.149766 1.742966 2.314295 3.601013 4.946019 16 H 3.400656 2.251991 1.749253 3.038603 3.796748 17 H 3.937650 4.006916 2.573785 1.757177 2.458002 18 H 2.997999 2.895457 3.723153 3.048903 1.757176 11 12 13 14 15 11 H 0.000000 12 H 2.794247 0.000000 13 H 1.749252 2.314303 0.000000 14 H 2.251990 1.742965 2.932673 0.000000 15 H 4.140288 2.540864 4.191797 2.345540 0.000000 16 H 4.493241 4.140268 4.373491 4.003526 2.794293 17 H 3.796799 4.946021 4.299336 4.267141 4.268590 18 H 3.038596 3.601105 2.408814 3.866152 4.041554 16 17 18 16 H 0.000000 17 H 2.365886 0.000000 18 H 2.644792 2.561600 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3177775 4.1546646 2.4520177 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.5147193540 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.5035481354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.727767 1.267852 -0.254751 2 C 2 1.925 1.100 -1.525009 -0.043275 -0.028474 3 C 3 1.925 1.100 -0.652512 -1.230366 0.394526 4 C 4 1.925 1.100 0.652681 -1.230295 -0.394497 5 C 5 1.925 1.100 1.525020 -0.043059 0.028432 6 C 6 1.925 1.100 0.727588 1.267941 0.254765 7 H 7 1.443 1.100 -0.719706 1.489510 -1.326424 8 H 8 1.443 1.100 -2.317082 0.110387 0.709951 9 H 9 1.443 1.100 -0.420510 -1.168285 1.465299 10 H 10 1.443 1.100 1.204036 -2.163378 -0.247153 11 H 11 1.443 1.100 2.029228 -0.306239 0.964220 12 H 12 1.443 1.100 1.251970 2.104846 -0.214912 13 H 13 1.443 1.100 2.317009 0.110724 -0.710057 14 H 14 1.443 1.100 0.719489 1.489543 1.326449 15 H 15 1.443 1.100 -1.252263 2.104659 0.214973 16 H 16 1.443 1.100 -2.029100 -0.306546 -0.964300 17 H 17 1.443 1.100 -1.203737 -2.163533 0.247223 18 H 18 1.443 1.100 0.420661 -1.168300 -1.465271 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00554 SCF Done: E(RwB97XD) = -235.856238425 A.U. after 9 cycles Convg = 0.2394D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.35D+01 1.47D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.28D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.21D-02 2.58D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.32D-05 2.82D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.47D-07 1.72D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.73D-09 6.52D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.35D-12 5.76D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.12D-14 3.05D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.69D-16 1.86D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.08 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001459881 -0.001063369 -0.003545589 2 6 -0.000112910 0.000862689 0.001614976 3 6 0.000209919 0.000382506 0.000388807 4 6 -0.000209871 0.000382426 -0.000388764 5 6 0.000112705 0.000862800 -0.001615070 6 6 -0.001459727 -0.001063771 0.003545655 7 1 0.000603105 -0.000686862 -0.000341658 8 1 0.000300634 0.000279472 0.000386957 9 1 0.000079313 0.000002102 0.000018082 10 1 -0.000008543 0.000036123 -0.000049368 11 1 0.000366664 0.000042134 -0.000367026 12 1 -0.000042663 0.000145479 0.000975375 13 1 -0.000300717 0.000279455 -0.000386947 14 1 -0.000602992 -0.000686975 0.000341635 15 1 0.000042638 0.000145534 -0.000975356 16 1 -0.000366681 0.000042057 0.000366984 17 1 0.000008548 0.000036126 0.000049385 18 1 -0.000079304 0.000002074 -0.000018078 ------------------------------------------------------------------- Cartesian Forces: Max 0.003545655 RMS 0.000904037 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 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 2.24577 # 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 -0.724896 1.265671 -0.261463 2 6 0 -1.525159 -0.041601 -0.025370 3 6 0 -0.652120 -1.229628 0.395257 4 6 0 0.652289 -1.229557 -0.395228 5 6 0 1.525169 -0.041385 0.025327 6 6 0 0.724717 1.265759 0.261477 7 1 0 -0.705926 1.474137 -1.335769 8 1 0 -2.310579 0.116859 0.719168 9 1 0 -0.418720 -1.168251 1.465730 10 1 0 1.203856 -2.162548 -0.248240 11 1 0 2.037808 -0.305356 0.956280 12 1 0 1.251658 2.109257 -0.193376 13 1 0 2.310505 0.117196 -0.719274 14 1 0 0.705712 1.474167 1.335794 15 1 0 -1.251952 2.109071 0.193437 16 1 0 -2.037681 -0.305664 -0.956361 17 1 0 -1.203557 -2.162703 0.248311 18 1 0 0.418872 -1.168266 -1.465703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550845 0.000000 3 C 2.581297 1.533145 0.000000 4 C 2.853190 2.507850 1.525237 0.000000 5 C 2.617907 3.050749 2.507859 1.533146 0.000000 6 C 1.541053 2.617903 2.853163 2.581300 1.550844 7 H 1.094510 2.164659 3.210871 3.168489 3.021122 8 H 2.189931 1.093770 2.160656 3.439956 3.901207 9 H 3.000152 2.171849 1.097340 2.148019 2.668949 10 H 3.933566 3.463467 2.174643 1.093757 2.162732 11 H 3.403462 3.705123 2.899093 2.144851 1.095058 12 H 2.150126 3.516409 3.888318 3.398186 2.178968 13 H 3.277536 3.901158 3.439951 2.160655 1.093770 14 H 2.154377 3.021110 3.168411 3.210828 2.164655 15 H 1.093639 2.178970 3.398153 3.888328 3.516408 16 H 2.162263 1.095058 2.144845 2.899032 3.705058 17 H 3.498961 2.162730 1.093757 2.174642 3.463474 18 H 2.946599 2.668930 2.148013 1.097340 2.171848 6 7 8 9 10 6 C 0.000000 7 H 2.154381 0.000000 8 H 3.277572 2.939368 0.000000 9 H 2.946537 3.861748 2.405825 0.000000 10 H 3.498953 4.249171 4.299166 2.561069 0.000000 11 H 2.162258 3.993515 4.375267 2.653047 2.365483 12 H 1.093639 2.353843 4.182335 4.035450 4.272425 13 H 2.189930 3.364552 4.839787 3.724955 2.577552 14 H 1.094510 3.021585 3.364599 2.874648 3.997875 15 H 2.150123 1.743490 2.316462 3.613011 4.946999 16 H 3.403432 2.255042 1.749399 3.038358 3.802238 17 H 3.933544 3.997943 2.577519 1.756990 2.458089 18 H 3.000195 2.874777 3.724931 3.048747 1.756989 11 12 13 14 15 11 H 0.000000 12 H 2.787489 0.000000 13 H 1.749399 2.316470 0.000000 14 H 2.255042 1.743490 2.939394 0.000000 15 H 4.151374 2.533316 4.182309 2.353833 0.000000 16 H 4.501979 4.151355 4.375128 3.993493 2.787536 17 H 3.802290 4.947000 4.299162 4.249088 4.272401 18 H 3.038350 3.613102 2.405794 3.861750 4.035510 16 17 18 16 H 0.000000 17 H 2.365500 0.000000 18 H 2.652954 2.561059 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3220283 4.1550726 2.4564975 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.5884383143 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.5772485221 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.724896 1.265671 -0.261463 2 C 2 1.925 1.100 -1.525159 -0.041601 -0.025370 3 C 3 1.925 1.100 -0.652120 -1.229628 0.395257 4 C 4 1.925 1.100 0.652289 -1.229557 -0.395228 5 C 5 1.925 1.100 1.525169 -0.041385 0.025327 6 C 6 1.925 1.100 0.724717 1.265759 0.261477 7 H 7 1.443 1.100 -0.705926 1.474137 -1.335769 8 H 8 1.443 1.100 -2.310579 0.116859 0.719168 9 H 9 1.443 1.100 -0.418720 -1.168251 1.465730 10 H 10 1.443 1.100 1.203856 -2.162548 -0.248240 11 H 11 1.443 1.100 2.037808 -0.305356 0.956280 12 H 12 1.443 1.100 1.251658 2.109257 -0.193376 13 H 13 1.443 1.100 2.310505 0.117196 -0.719274 14 H 14 1.443 1.100 0.705712 1.474167 1.335794 15 H 15 1.443 1.100 -1.251952 2.109071 0.193437 16 H 16 1.443 1.100 -2.037681 -0.305664 -0.956361 17 H 17 1.443 1.100 -1.203557 -2.162703 0.248311 18 H 18 1.443 1.100 0.418872 -1.168266 -1.465703 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00554 SCF Done: E(RwB97XD) = -235.856597318 A.U. after 9 cycles Convg = 0.2401D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.35D+01 1.48D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.31D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.21D-02 2.57D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.33D-05 2.85D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.46D-07 1.75D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.73D-09 6.43D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.31D-12 5.72D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.10D-14 2.92D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.69D-16 1.87D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.08 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001491680 -0.001100744 -0.003532489 2 6 -0.000090536 0.000896321 0.001613235 3 6 0.000201764 0.000388598 0.000379188 4 6 -0.000201697 0.000388530 -0.000379159 5 6 0.000090315 0.000896443 -0.001613310 6 6 -0.001491530 -0.001101144 0.003532549 7 1 0.000604693 -0.000690280 -0.000329182 8 1 0.000308759 0.000287556 0.000385413 9 1 0.000077156 0.000000082 0.000017543 10 1 -0.000007448 0.000037350 -0.000045922 11 1 0.000366398 0.000048204 -0.000371657 12 1 -0.000049862 0.000133173 0.000976145 13 1 -0.000308841 0.000287539 -0.000385398 14 1 -0.000604580 -0.000690390 0.000329158 15 1 0.000049837 0.000133230 -0.000976130 16 1 -0.000366421 0.000048127 0.000371619 17 1 0.000007456 0.000037352 0.000045938 18 1 -0.000077145 0.000000055 -0.000017540 ------------------------------------------------------------------- Cartesian Forces: Max 0.003532549 RMS 0.000906767 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 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 2.37055 # 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 -0.721973 1.263426 -0.268133 2 6 0 -1.525264 -0.039867 -0.022277 3 6 0 -0.651744 -1.228881 0.395968 4 6 0 0.651913 -1.228809 -0.395939 5 6 0 1.525274 -0.039651 0.022234 6 6 0 0.721794 1.263514 0.268147 7 1 0 -0.692128 1.458700 -1.344798 8 1 0 -2.303911 0.123504 0.728340 9 1 0 -0.416984 -1.168264 1.466148 10 1 0 1.203702 -2.161691 -0.249246 11 1 0 2.046368 -0.304337 0.948257 12 1 0 1.251180 2.113374 -0.171844 13 1 0 2.303835 0.123841 -0.728446 14 1 0 0.691916 1.458728 1.344822 15 1 0 -1.251474 2.113190 0.171905 16 1 0 -2.046242 -0.304648 -0.948339 17 1 0 -1.203403 -2.161846 0.249317 18 1 0 0.417136 -1.168280 -1.466121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550579 0.000000 3 C 2.580223 1.533531 0.000000 4 C 2.848707 2.508646 1.525332 0.000000 5 C 2.613894 3.050862 2.508655 1.533533 0.000000 6 C 1.540149 2.613890 2.848680 2.580226 1.550578 7 H 1.094637 2.165383 3.202341 3.151109 3.005113 8 H 2.189728 1.093803 2.160803 3.439425 3.897160 9 H 3.002310 2.171859 1.097303 2.147923 2.670397 10 H 3.929377 3.464232 2.174653 1.093736 2.163368 11 H 3.406053 3.710584 2.905101 2.146163 1.095042 12 H 2.150585 3.516740 3.887698 3.402871 2.179062 13 H 3.265892 3.897111 3.439419 2.160802 1.093804 14 H 2.153799 3.005102 3.151030 3.202297 2.165379 15 H 1.093665 2.179064 3.402839 3.887709 3.516739 16 H 2.162227 1.095042 2.146157 2.905040 3.710520 17 H 3.497430 2.163366 1.093736 2.174652 3.464239 18 H 2.940398 2.670378 2.147918 1.097303 2.171859 6 7 8 9 10 6 C 0.000000 7 H 2.153803 0.000000 8 H 3.265929 2.945928 0.000000 9 H 2.940335 3.857210 2.402815 0.000000 10 H 3.497422 4.231033 4.298969 2.560487 0.000000 11 H 2.162222 3.983185 4.376795 2.661331 2.365135 12 H 1.093665 2.362385 4.172359 4.029260 4.276030 13 H 2.189727 3.337294 4.832550 3.726745 2.581391 14 H 1.094637 3.024836 3.337342 2.854027 3.988786 15 H 2.150581 1.744022 2.318640 3.624828 4.947713 16 H 3.406023 2.258362 1.749560 3.038102 3.807817 17 H 3.929355 3.988854 2.581358 1.756798 2.458194 18 H 3.002353 2.854157 3.726722 3.048599 1.756797 11 12 13 14 15 11 H 0.000000 12 H 2.780698 0.000000 13 H 1.749559 2.318649 0.000000 14 H 2.258363 1.744022 2.945954 0.000000 15 H 4.162082 2.526151 4.172333 2.362376 0.000000 16 H 4.510713 4.162062 4.376656 3.983164 2.780745 17 H 3.807869 4.947713 4.298965 4.230949 4.276007 18 H 3.038094 3.624919 2.402784 3.857211 4.029322 16 17 18 16 H 0.000000 17 H 2.365152 0.000000 18 H 2.661238 2.560477 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3264258 4.1555848 2.4611269 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.6654979326 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.6542892460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.721973 1.263426 -0.268133 2 C 2 1.925 1.100 -1.525264 -0.039867 -0.022277 3 C 3 1.925 1.100 -0.651744 -1.228881 0.395968 4 C 4 1.925 1.100 0.651913 -1.228809 -0.395939 5 C 5 1.925 1.100 1.525274 -0.039651 0.022234 6 C 6 1.925 1.100 0.721794 1.263514 0.268147 7 H 7 1.443 1.100 -0.692128 1.458700 -1.344798 8 H 8 1.443 1.100 -2.303911 0.123504 0.728340 9 H 9 1.443 1.100 -0.416984 -1.168264 1.466148 10 H 10 1.443 1.100 1.203702 -2.161691 -0.249246 11 H 11 1.443 1.100 2.046368 -0.304337 0.948257 12 H 12 1.443 1.100 1.251180 2.113374 -0.171844 13 H 13 1.443 1.100 2.303835 0.123841 -0.728446 14 H 14 1.443 1.100 0.691916 1.458728 1.344822 15 H 15 1.443 1.100 -1.251474 2.113190 0.171905 16 H 16 1.443 1.100 -2.046242 -0.304648 -0.948339 17 H 17 1.443 1.100 -1.203403 -2.161846 0.249317 18 H 18 1.443 1.100 0.417136 -1.168280 -1.466121 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00554 SCF Done: E(RwB97XD) = -235.856955926 A.U. after 9 cycles Convg = 0.2408D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.35D+01 1.50D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.34D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.21D-02 2.29D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.34D-05 2.87D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.44D-07 1.78D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.73D-09 6.31D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.26D-12 5.64D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.06D-14 2.91D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.69D-16 1.84D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.08 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001512613 -0.001129697 -0.003497960 2 6 -0.000067637 0.000924065 0.001600974 3 6 0.000192004 0.000391650 0.000366955 4 6 -0.000191926 0.000391597 -0.000366941 5 6 0.000067398 0.000924192 -0.001601028 6 6 -0.001512457 -0.001130091 0.003498012 7 1 0.000602199 -0.000689461 -0.000314064 8 1 0.000315096 0.000293721 0.000381130 9 1 0.000074445 -0.000002114 0.000016862 10 1 -0.000006242 0.000038344 -0.000042003 11 1 0.000363605 0.000053961 -0.000374065 12 1 -0.000056897 0.000119774 0.000970999 13 1 -0.000315177 0.000293704 -0.000381110 14 1 -0.000602086 -0.000689566 0.000314039 15 1 0.000056873 0.000119832 -0.000970989 16 1 -0.000363633 0.000053884 0.000374031 17 1 0.000006251 0.000038343 0.000042018 18 1 -0.000074431 -0.000002139 -0.000016861 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498012 RMS 0.000903880 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 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 2.49533 # 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 -0.719000 1.261120 -0.274761 2 6 0 -1.525324 -0.038074 -0.019195 3 6 0 -0.651386 -1.228125 0.396657 4 6 0 0.651555 -1.228053 -0.396628 5 6 0 1.525334 -0.037858 0.019152 6 6 0 0.718822 1.261207 0.274775 7 1 0 -0.678319 1.443203 -1.353511 8 1 0 -2.297076 0.130319 0.737462 9 1 0 -0.415304 -1.168330 1.466553 10 1 0 1.203575 -2.160809 -0.250164 11 1 0 2.054904 -0.303186 0.940152 12 1 0 1.250538 2.117200 -0.150320 13 1 0 2.296998 0.130656 -0.737567 14 1 0 0.678110 1.443229 1.353535 15 1 0 -1.250833 2.117017 0.150381 16 1 0 -2.054778 -0.303498 -0.940234 17 1 0 -1.203276 -2.160964 0.250235 18 1 0 0.415456 -1.168346 -1.466525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550283 0.000000 3 C 2.579091 1.533924 0.000000 4 C 2.844161 2.509444 1.525436 0.000000 5 C 2.609743 3.050899 2.509453 1.533926 0.000000 6 C 1.539260 2.609739 2.844133 2.579093 1.550281 7 H 1.094765 2.166102 3.193714 3.133656 2.988951 8 H 2.189435 1.093840 2.160975 3.438860 3.892951 9 H 3.004435 2.171882 1.097263 2.147836 2.671893 10 H 3.925111 3.465003 2.174663 1.093715 2.164020 11 H 3.408461 3.716001 2.911168 2.147499 1.095027 12 H 2.151148 3.516790 3.886862 3.407370 2.179107 13 H 3.253979 3.892900 3.438854 2.160975 1.093840 14 H 2.153236 2.988941 3.133577 3.193669 2.166098 15 H 1.093688 2.179110 3.407339 3.886875 3.516789 16 H 2.162218 1.095027 2.147492 2.911108 3.715937 17 H 3.495827 2.164018 1.093715 2.174662 3.465010 18 H 2.934211 2.671874 2.147830 1.097263 2.171881 6 7 8 9 10 6 C 0.000000 7 H 2.153240 0.000000 8 H 3.254016 2.952322 0.000000 9 H 2.934147 3.852537 2.399819 0.000000 10 H 3.495817 4.212815 4.298748 2.559864 0.000000 11 H 2.162213 3.972565 4.378211 2.669738 2.364821 12 H 1.093688 2.371166 4.161900 4.022936 4.279432 13 H 2.189434 3.309785 4.825062 3.728550 2.585333 14 H 1.094765 3.027870 3.309835 2.833472 3.979579 15 H 2.151145 1.744560 2.320830 3.636471 4.948167 16 H 3.408431 2.261946 1.749734 3.037834 3.813485 17 H 3.925088 3.979649 2.585299 1.756603 2.458319 18 H 3.004478 2.833603 3.728528 3.048460 1.756602 11 12 13 14 15 11 H 0.000000 12 H 2.773878 0.000000 13 H 1.749733 2.320840 0.000000 14 H 2.261948 1.744560 2.952347 0.000000 15 H 4.172411 2.519380 4.161873 2.371158 0.000000 16 H 4.519440 4.172392 4.378072 3.972544 2.773926 17 H 3.813537 4.948165 4.298743 4.212730 4.279411 18 H 3.037826 3.636561 2.399789 3.852538 4.022999 16 17 18 16 H 0.000000 17 H 2.364837 0.000000 18 H 2.669645 2.559854 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3309629 4.1562000 2.4659018 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.7458005881 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.7345727551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.719000 1.261120 -0.274761 2 C 2 1.925 1.100 -1.525324 -0.038074 -0.019195 3 C 3 1.925 1.100 -0.651386 -1.228125 0.396657 4 C 4 1.925 1.100 0.651555 -1.228053 -0.396628 5 C 5 1.925 1.100 1.525334 -0.037858 0.019152 6 C 6 1.925 1.100 0.718822 1.261207 0.274775 7 H 7 1.443 1.100 -0.678319 1.443203 -1.353511 8 H 8 1.443 1.100 -2.297076 0.130319 0.737462 9 H 9 1.443 1.100 -0.415304 -1.168330 1.466553 10 H 10 1.443 1.100 1.203575 -2.160809 -0.250164 11 H 11 1.443 1.100 2.054904 -0.303186 0.940152 12 H 12 1.443 1.100 1.250538 2.117200 -0.150320 13 H 13 1.443 1.100 2.296998 0.130656 -0.737567 14 H 14 1.443 1.100 0.678110 1.443229 1.353535 15 H 15 1.443 1.100 -1.250833 2.117017 0.150381 16 H 16 1.443 1.100 -2.054778 -0.303498 -0.940234 17 H 17 1.443 1.100 -1.203276 -2.160964 0.250235 18 H 18 1.443 1.100 0.415456 -1.168346 -1.466525 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.857312021 A.U. after 9 cycles Convg = 0.2415D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.35D+01 1.51D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.37D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.20D-02 2.58D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.35D-05 2.89D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.43D-07 1.80D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.72D-09 6.16D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 29 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.20D-12 5.52D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 4.01D-14 3.03D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.68D-16 1.78D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.08 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001522224 -0.001149420 -0.003442187 2 6 -0.000044689 0.000945357 0.001578313 3 6 0.000180730 0.000391444 0.000352120 4 6 -0.000180650 0.000391407 -0.000352121 5 6 0.000044433 0.000945484 -0.001578343 6 6 -0.001522054 -0.001149808 0.003442230 7 1 0.000595608 -0.000684454 -0.000296671 8 1 0.000319540 0.000297818 0.000374165 9 1 0.000071213 -0.000004437 0.000016045 10 1 -0.000004932 0.000039071 -0.000037656 11 1 0.000358330 0.000059326 -0.000374216 12 1 -0.000063682 0.000105524 0.000959937 13 1 -0.000319619 0.000297800 -0.000374140 14 1 -0.000595495 -0.000684555 0.000296645 15 1 0.000063661 0.000105582 -0.000959932 16 1 -0.000358363 0.000059252 0.000374186 17 1 0.000004943 0.000039068 0.000037669 18 1 -0.000071196 -0.000004461 -0.000016046 ------------------------------------------------------------------- Cartesian Forces: Max 0.003442230 RMS 0.000895319 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 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 2.62011 # 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 -0.715979 1.258754 -0.281348 2 6 0 -1.525340 -0.036222 -0.016126 3 6 0 -0.651046 -1.227362 0.397325 4 6 0 0.651215 -1.227291 -0.397296 5 6 0 1.525349 -0.036005 0.016083 6 6 0 0.715802 1.258840 0.281362 7 1 0 -0.664507 1.427646 -1.361911 8 1 0 -2.290073 0.137302 0.746529 9 1 0 -0.413682 -1.168452 1.466943 10 1 0 1.203478 -2.159902 -0.250990 11 1 0 2.063412 -0.301900 0.931965 12 1 0 1.249734 2.120740 -0.128807 13 1 0 2.289994 0.137638 -0.746633 14 1 0 0.664300 1.427669 1.361934 15 1 0 -1.250030 2.120558 0.128869 16 1 0 -2.063287 -0.302215 -0.932048 17 1 0 -1.203179 -2.160057 0.251062 18 1 0 0.413835 -1.168469 -1.466916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549958 0.000000 3 C 2.577903 1.534323 0.000000 4 C 2.839557 2.510244 1.525550 0.000000 5 C 2.605459 3.050859 2.510253 1.534325 0.000000 6 C 1.538388 2.605456 2.839528 2.577905 1.549956 7 H 1.094893 2.166813 3.184989 3.116134 2.972643 8 H 2.189054 1.093879 2.161172 3.438259 3.888577 9 H 3.006531 2.171917 1.097222 2.147756 2.673438 10 H 3.920771 3.465780 2.174673 1.093693 2.164686 11 H 3.410687 3.721371 2.917293 2.148856 1.095012 12 H 2.151818 3.516563 3.885816 3.411689 2.179107 13 H 3.241800 3.888526 3.438252 2.161172 1.093879 14 H 2.152691 2.972633 3.116054 3.184944 2.166808 15 H 1.093707 2.179109 3.411659 3.885830 3.516562 16 H 2.162238 1.095012 2.148850 2.917232 3.721307 17 H 3.494151 2.164684 1.093693 2.174671 3.465786 18 H 2.928047 2.673420 2.147750 1.097222 2.171916 6 7 8 9 10 6 C 0.000000 7 H 2.152694 0.000000 8 H 3.241838 2.958542 0.000000 9 H 2.927983 3.847733 2.396838 0.000000 10 H 3.494142 4.194522 4.298499 2.559195 0.000000 11 H 2.162232 3.961658 4.379511 2.678266 2.364538 12 H 1.093707 2.380177 4.150961 4.016486 4.282635 13 H 2.189052 3.282036 4.817317 3.730370 2.589376 14 H 1.094893 3.030686 3.282087 2.812990 3.970252 15 H 2.151815 1.745105 2.323036 3.647945 4.948367 16 H 3.410658 2.265786 1.749922 3.037552 3.819240 17 H 3.920748 3.970322 2.589341 1.756404 2.458466 18 H 3.006574 2.813122 3.730348 3.048329 1.756403 11 12 13 14 15 11 H 0.000000 12 H 2.767037 0.000000 13 H 1.749922 2.323046 0.000000 14 H 2.265788 1.745105 2.958566 0.000000 15 H 4.182364 2.513010 4.150933 2.380169 0.000000 16 H 4.528155 4.182346 4.379372 3.961639 2.767085 17 H 3.819292 4.948364 4.298494 4.194436 4.282615 18 H 3.037544 3.648034 2.396809 3.847733 4.016550 16 17 18 16 H 0.000000 17 H 2.364554 0.000000 18 H 2.678173 2.559185 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3356320 4.1569170 2.4708179 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.8292515734 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.8180044110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.715979 1.258754 -0.281348 2 C 2 1.925 1.100 -1.525340 -0.036222 -0.016126 3 C 3 1.925 1.100 -0.651046 -1.227362 0.397325 4 C 4 1.925 1.100 0.651215 -1.227291 -0.397296 5 C 5 1.925 1.100 1.525349 -0.036005 0.016083 6 C 6 1.925 1.100 0.715802 1.258840 0.281362 7 H 7 1.443 1.100 -0.664507 1.427646 -1.361911 8 H 8 1.443 1.100 -2.290073 0.137302 0.746529 9 H 9 1.443 1.100 -0.413682 -1.168452 1.466943 10 H 10 1.443 1.100 1.203478 -2.159902 -0.250990 11 H 11 1.443 1.100 2.063412 -0.301900 0.931965 12 H 12 1.443 1.100 1.249734 2.120740 -0.128807 13 H 13 1.443 1.100 2.289994 0.137638 -0.746633 14 H 14 1.443 1.100 0.664300 1.427669 1.361934 15 H 15 1.443 1.100 -1.250030 2.120558 0.128869 16 H 16 1.443 1.100 -2.063287 -0.302215 -0.932048 17 H 17 1.443 1.100 -1.203179 -2.160057 0.251062 18 H 18 1.443 1.100 0.413835 -1.168469 -1.466916 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.857663391 A.U. after 9 cycles Convg = 0.2422D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.35D+01 1.53D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.40D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.20D-02 2.61D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.36D-05 2.92D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.41D-07 1.83D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.72D-09 5.97D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.12D-12 5.35D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.94D-14 3.14D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.65D-16 1.78D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 360 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.08 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001520371 -0.001159619 -0.003365541 2 6 -0.000022208 0.000959724 0.001545592 3 6 0.000168115 0.000387984 0.000334796 4 6 -0.000168040 0.000387960 -0.000334812 5 6 0.000021937 0.000959843 -0.001545600 6 6 -0.001520182 -0.001160001 0.003365575 7 1 0.000584945 -0.000675201 -0.000277372 8 1 0.000321988 0.000299711 0.000364612 9 1 0.000067501 -0.000006829 0.000015135 10 1 -0.000003545 0.000039511 -0.000032959 11 1 0.000350646 0.000064219 -0.000372092 12 1 -0.000070082 0.000090721 0.000943016 13 1 -0.000322066 0.000299691 -0.000364583 14 1 -0.000584833 -0.000675298 0.000277346 15 1 0.000070065 0.000090780 -0.000943015 16 1 -0.000350685 0.000064147 0.000372065 17 1 0.000003556 0.000039507 0.000032971 18 1 -0.000067483 -0.000006852 -0.000015136 ------------------------------------------------------------------- Cartesian Forces: Max 0.003365575 RMS 0.000881112 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 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 2.74489 # 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 -0.712914 1.256331 -0.287892 2 6 0 -1.525310 -0.034310 -0.013071 3 6 0 -0.650725 -1.226594 0.397969 4 6 0 0.650894 -1.226523 -0.397940 5 6 0 1.525319 -0.034094 0.013028 6 6 0 0.712737 1.256417 0.287906 7 1 0 -0.650699 1.412028 -1.369999 8 1 0 -2.282903 0.144449 0.755538 9 1 0 -0.412122 -1.168633 1.467319 10 1 0 1.203413 -2.158970 -0.251719 11 1 0 2.071890 -0.300482 0.923697 12 1 0 1.248771 2.123998 -0.107311 13 1 0 2.282821 0.144785 -0.755642 14 1 0 0.650495 1.412049 1.370021 15 1 0 -1.249067 2.123817 0.107373 16 1 0 -2.071766 -0.300798 -0.923780 17 1 0 -1.203113 -2.159125 0.251791 18 1 0 0.412275 -1.168651 -1.467291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549603 0.000000 3 C 2.576663 1.534729 0.000000 4 C 2.834898 2.511048 1.525674 0.000000 5 C 2.601045 3.050741 2.511056 1.534731 0.000000 6 C 1.537538 2.601042 2.834869 2.576664 1.549601 7 H 1.095020 2.167508 3.176167 3.098547 2.956194 8 H 2.188582 1.093920 2.161393 3.437621 3.884038 9 H 3.008603 2.171964 1.097178 2.147683 2.675036 10 H 3.916363 3.466563 2.174682 1.093670 2.165367 11 H 3.412733 3.726692 2.923475 2.150234 1.094998 12 H 2.152594 3.516063 3.884567 3.415832 2.179064 13 H 3.229358 3.883987 3.437614 2.161394 1.093920 14 H 2.152163 2.956185 3.098467 3.176121 2.167504 15 H 1.093721 2.179066 3.415804 3.884581 3.516062 16 H 2.162287 1.094998 2.150227 2.923415 3.726628 17 H 3.492405 2.165364 1.093670 2.174681 3.466570 18 H 2.921912 2.675018 2.147678 1.097178 2.171964 6 7 8 9 10 6 C 0.000000 7 H 2.152166 0.000000 8 H 3.229397 2.964583 0.000000 9 H 2.921847 3.842798 2.393875 0.000000 10 H 3.492395 4.176159 4.298221 2.558477 0.000000 11 H 2.162281 3.950471 4.380692 2.686918 2.364282 12 H 1.093721 2.389407 4.139545 4.009918 4.285641 13 H 2.188580 3.254055 4.809314 3.732203 2.593520 14 H 1.095020 3.033284 3.254108 2.792587 3.960799 15 H 2.152591 1.745656 2.325259 3.659257 4.948319 16 H 3.412705 2.269871 1.750124 3.037254 3.825084 17 H 3.916339 3.960871 2.593485 1.756203 2.458635 18 H 3.008645 2.792720 3.732182 3.048207 1.756202 11 12 13 14 15 11 H 0.000000 12 H 2.760182 0.000000 13 H 1.750124 2.325269 0.000000 14 H 2.269875 1.745656 2.964606 0.000000 15 H 4.191941 2.507047 4.139516 2.389400 0.000000 16 H 4.536855 4.191923 4.380553 3.950452 2.760229 17 H 3.825135 4.948316 4.298216 4.176073 4.285623 18 H 3.037245 3.659345 2.393846 3.842798 4.009984 16 17 18 16 H 0.000000 17 H 2.364298 0.000000 18 H 2.686826 2.558468 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3404268 4.1577352 2.4758712 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 254.9157732615 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.9045066576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.712914 1.256331 -0.287892 2 C 2 1.925 1.100 -1.525310 -0.034310 -0.013071 3 C 3 1.925 1.100 -0.650725 -1.226594 0.397969 4 C 4 1.925 1.100 0.650894 -1.226523 -0.397940 5 C 5 1.925 1.100 1.525319 -0.034094 0.013028 6 C 6 1.925 1.100 0.712737 1.256417 0.287906 7 H 7 1.443 1.100 -0.650699 1.412028 -1.369999 8 H 8 1.443 1.100 -2.282903 0.144449 0.755538 9 H 9 1.443 1.100 -0.412122 -1.168633 1.467319 10 H 10 1.443 1.100 1.203413 -2.158970 -0.251719 11 H 11 1.443 1.100 2.071890 -0.300482 0.923697 12 H 12 1.443 1.100 1.248771 2.123998 -0.107311 13 H 13 1.443 1.100 2.282821 0.144785 -0.755642 14 H 14 1.443 1.100 0.650495 1.412049 1.370021 15 H 15 1.443 1.100 -1.249067 2.123817 0.107373 16 H 16 1.443 1.100 -2.071766 -0.300798 -0.923780 17 H 17 1.443 1.100 -1.203113 -2.159125 0.251791 18 H 18 1.443 1.100 0.412275 -1.168651 -1.467291 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.858007846 A.U. after 9 cycles Convg = 0.2430D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.35D+01 1.54D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.42D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.20D-02 2.62D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.36D-05 2.94D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.39D-07 1.85D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.71D-09 5.76D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 8.03D-12 5.27D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.88D-14 3.26D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.63D-16 1.80D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 360 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.08 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001506875 -0.001160118 -0.003268684 2 6 -0.000000692 0.000966722 0.001503218 3 6 0.000154370 0.000381364 0.000315245 4 6 -0.000154306 0.000381350 -0.000315275 5 6 0.000000409 0.000966827 -0.001503205 6 6 -0.001506665 -0.001160497 0.003268709 7 1 0.000570209 -0.000661646 -0.000256400 8 1 0.000322362 0.000299304 0.000352606 9 1 0.000063324 -0.000009275 0.000014160 10 1 -0.000002109 0.000039657 -0.000028008 11 1 0.000340641 0.000068550 -0.000367692 12 1 -0.000075985 0.000075660 0.000920297 13 1 -0.000322438 0.000299281 -0.000352573 14 1 -0.000570096 -0.000661737 0.000256374 15 1 0.000075972 0.000075720 -0.000920298 16 1 -0.000340684 0.000068483 0.000367669 17 1 0.000002120 0.000039651 0.000028019 18 1 -0.000063306 -0.000009296 -0.000014162 ------------------------------------------------------------------- Cartesian Forces: Max 0.003268709 RMS 0.000861341 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= -0.0000155918 Current lowest Hessian eigenvalue = 0.0000090682 Pt 74 Step number 1 out of a maximum of 40 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 2.86967 # 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 -0.709806 1.253853 -0.294393 2 6 0 -1.525236 -0.032341 -0.010029 3 6 0 -0.650424 -1.225822 0.398588 4 6 0 0.650594 -1.225751 -0.398559 5 6 0 1.525244 -0.032124 0.009986 6 6 0 0.709629 1.253938 0.294407 7 1 0 -0.636904 1.396351 -1.377777 8 1 0 -2.275561 0.151758 0.764487 9 1 0 -0.410627 -1.168880 1.467678 10 1 0 1.203380 -2.158013 -0.252344 11 1 0 2.080337 -0.298929 0.915346 12 1 0 1.247648 2.126978 -0.085833 13 1 0 2.275478 0.152093 -0.764590 14 1 0 0.636703 1.396370 1.377798 15 1 0 -1.247944 2.126798 0.085895 16 1 0 -2.080214 -0.299247 -0.915430 17 1 0 -1.203080 -2.158168 0.252417 18 1 0 0.410781 -1.168898 -1.467651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549221 0.000000 3 C 2.575372 1.535142 0.000000 4 C 2.830190 2.511856 1.525809 0.000000 5 C 2.596503 3.050545 2.511863 1.535144 0.000000 6 C 1.536711 2.596501 2.830161 2.575373 1.549219 7 H 1.095144 2.168185 3.167246 3.080899 2.939611 8 H 2.188020 1.093963 2.161638 3.436945 3.879330 9 H 3.010655 2.172026 1.097132 2.147619 2.676691 10 H 3.911889 3.467354 2.174691 1.093647 2.166060 11 H 3.414601 3.731963 2.929715 2.151630 1.094984 12 H 2.153478 3.515293 3.883118 3.419804 2.178982 13 H 3.216657 3.879279 3.436937 2.161639 1.093964 14 H 2.151655 2.939602 3.080818 3.167200 2.168181 15 H 1.093730 2.178985 3.419776 3.883134 3.515292 16 H 2.162366 1.094984 2.151624 2.929655 3.731900 17 H 3.490589 2.166057 1.093647 2.174690 3.467360 18 H 2.915814 2.676674 2.147613 1.097132 2.172026 6 7 8 9 10 6 C 0.000000 7 H 2.151658 0.000000 8 H 3.216697 2.970438 0.000000 9 H 2.915748 3.837737 2.390930 0.000000 10 H 3.490578 4.157733 4.297909 2.557710 0.000000 11 H 2.162360 3.939009 4.381750 2.695698 2.364053 12 H 1.093730 2.398847 4.127655 4.003243 4.288453 13 H 2.188018 3.225856 4.801045 3.734053 2.597764 14 H 1.095144 3.035666 3.225910 2.772271 3.951218 15 H 2.153475 1.746213 2.327502 3.670412 4.948030 16 H 3.414574 2.274194 1.750339 3.036938 3.831016 17 H 3.911865 3.951290 2.597728 1.755999 2.458828 18 H 3.010697 2.772404 3.734033 3.048093 1.755999 11 12 13 14 15 11 H 0.000000 12 H 2.753317 0.000000 13 H 1.750339 2.327513 0.000000 14 H 2.274199 1.746213 2.970461 0.000000 15 H 4.201143 2.501493 4.127625 2.398840 0.000000 16 H 4.545539 4.201126 4.381611 3.938991 2.753365 17 H 3.831067 4.948025 4.297903 4.157647 4.288435 18 H 3.036929 3.670499 2.390901 3.837737 4.003310 16 17 18 16 H 0.000000 17 H 2.364068 0.000000 18 H 2.695607 2.557701 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3453416 4.1586536 2.4810576 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.0052923192 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 254.9940062388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.709806 1.253853 -0.294393 2 C 2 1.925 1.100 -1.525236 -0.032341 -0.010029 3 C 3 1.925 1.100 -0.650424 -1.225822 0.398588 4 C 4 1.925 1.100 0.650594 -1.225751 -0.398559 5 C 5 1.925 1.100 1.525244 -0.032124 0.009986 6 C 6 1.925 1.100 0.709629 1.253938 0.294407 7 H 7 1.443 1.100 -0.636904 1.396351 -1.377777 8 H 8 1.443 1.100 -2.275561 0.151758 0.764487 9 H 9 1.443 1.100 -0.410627 -1.168880 1.467678 10 H 10 1.443 1.100 1.203380 -2.158013 -0.252344 11 H 11 1.443 1.100 2.080337 -0.298929 0.915346 12 H 12 1.443 1.100 1.247648 2.126978 -0.085833 13 H 13 1.443 1.100 2.275478 0.152093 -0.764590 14 H 14 1.443 1.100 0.636703 1.396370 1.377798 15 H 15 1.443 1.100 -1.247944 2.126798 0.085895 16 H 16 1.443 1.100 -2.080214 -0.299247 -0.915430 17 H 17 1.443 1.100 -1.203080 -2.158168 0.252417 18 H 18 1.443 1.100 0.410781 -1.168898 -1.467651 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -235.858343208 A.U. after 9 cycles Convg = 0.2437D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.35D+01 1.55D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.45D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.19D-02 2.61D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.37D-05 2.96D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.37D-07 1.86D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.71D-09 5.52D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 7.93D-12 5.25D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.80D-14 3.37D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.60D-16 1.81D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 360 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.08 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001481410 -0.001150661 -0.003152157 2 6 0.000019421 0.000965919 0.001451611 3 6 0.000139615 0.000371492 0.000293702 4 6 -0.000139572 0.000371487 -0.000293744 5 6 -0.000019712 0.000966000 -0.001451578 6 6 -0.001481175 -0.001151035 0.003152176 7 1 0.000551218 -0.000643469 -0.000234030 8 1 0.000320586 0.000296503 0.000338275 9 1 0.000058661 -0.000011846 0.000013113 10 1 -0.000000645 0.000039495 -0.000022852 11 1 0.000328422 0.000072228 -0.000361007 12 1 -0.000081317 0.000060552 0.000891742 13 1 -0.000320659 0.000296477 -0.000338239 14 1 -0.000551103 -0.000643549 0.000234004 15 1 0.000081310 0.000060613 -0.000891747 16 1 -0.000328468 0.000072166 0.000360987 17 1 0.000000653 0.000039489 0.000022860 18 1 -0.000058644 -0.000011862 -0.000013117 ------------------------------------------------------------------- Cartesian Forces: Max 0.003152176 RMS 0.000836033 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 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 2.99445 # 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 -0.706657 1.251321 -0.300852 2 6 0 -1.525117 -0.030314 -0.007002 3 6 0 -0.650146 -1.225048 0.399181 4 6 0 0.650315 -1.224977 -0.399152 5 6 0 1.525124 -0.030096 0.006959 6 6 0 0.706480 1.251405 0.300866 7 1 0 -0.623136 1.380623 -1.385247 8 1 0 -2.268045 0.159226 0.773375 9 1 0 -0.409203 -1.169201 1.468023 10 1 0 1.203384 -2.157031 -0.252858 11 1 0 2.088754 -0.297242 0.906910 12 1 0 1.246364 2.129684 -0.064381 13 1 0 2.267960 0.159560 -0.773478 14 1 0 0.622938 1.380640 1.385268 15 1 0 -1.246661 2.129506 0.064443 16 1 0 -2.088632 -0.297561 -0.906995 17 1 0 -1.203083 -2.157186 0.252931 18 1 0 0.409357 -1.169219 -1.467995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548810 0.000000 3 C 2.574033 1.535562 0.000000 4 C 2.825436 2.512669 1.525953 0.000000 5 C 2.591838 3.050273 2.512677 1.535564 0.000000 6 C 1.535911 2.591836 2.825406 2.574033 1.548807 7 H 1.095266 2.168841 3.158233 3.063203 2.922907 8 H 2.187366 1.094009 2.161905 3.436228 3.874451 9 H 3.012694 2.172102 1.097085 2.147564 2.678411 10 H 3.907354 3.468153 2.174699 1.093622 2.166765 11 H 3.416293 3.737185 2.936015 2.153044 1.094969 12 H 2.154467 3.514254 3.881477 3.423609 2.178864 13 H 3.203695 3.874399 3.436220 2.161906 1.094009 14 H 2.151173 2.922900 3.063123 3.158187 2.168836 15 H 1.093733 2.178867 3.423582 3.881494 3.514253 16 H 2.162476 1.094969 2.153038 2.935956 3.737122 17 H 3.488701 2.166762 1.093623 2.174698 3.468159 18 H 2.909764 2.678395 2.147559 1.097085 2.172102 6 7 8 9 10 6 C 0.000000 7 H 2.151175 0.000000 8 H 3.203736 2.976102 0.000000 9 H 2.909697 3.832560 2.388001 0.000000 10 H 3.488690 4.139260 4.297559 2.556887 0.000000 11 H 2.162470 3.927285 4.382681 2.704617 2.363844 12 H 1.093733 2.408487 4.115290 3.996474 4.291071 13 H 2.187363 3.197451 4.792504 3.735924 2.602107 14 H 1.095266 3.037837 3.197507 2.752063 3.941508 15 H 2.154464 1.746771 2.329767 3.681418 4.947503 16 H 3.416267 2.278751 1.750567 3.036601 3.837042 17 H 3.907330 3.941581 2.602070 1.755793 2.459046 18 H 3.012735 2.752197 3.735906 3.047990 1.755792 11 12 13 14 15 11 H 0.000000 12 H 2.746452 0.000000 13 H 1.750567 2.329778 0.000000 14 H 2.278756 1.746771 2.976124 0.000000 15 H 4.209970 2.496350 4.115258 2.408480 0.000000 16 H 4.554208 4.209954 4.382543 3.927269 2.746500 17 H 3.837092 4.947498 4.297554 4.139173 4.291055 18 H 3.036592 3.681504 2.387973 3.832559 3.996542 16 17 18 16 H 0.000000 17 H 2.363859 0.000000 18 H 2.704526 2.556879 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3503685 4.1596709 2.4863720 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.0976990562 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.0863935542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.706657 1.251321 -0.300852 2 C 2 1.925 1.100 -1.525117 -0.030314 -0.007002 3 C 3 1.925 1.100 -0.650146 -1.225048 0.399181 4 C 4 1.925 1.100 0.650315 -1.224977 -0.399152 5 C 5 1.925 1.100 1.525124 -0.030096 0.006959 6 C 6 1.925 1.100 0.706480 1.251405 0.300866 7 H 7 1.443 1.100 -0.623136 1.380623 -1.385247 8 H 8 1.443 1.100 -2.268045 0.159226 0.773375 9 H 9 1.443 1.100 -0.409203 -1.169201 1.468023 10 H 10 1.443 1.100 1.203384 -2.157031 -0.252858 11 H 11 1.443 1.100 2.088754 -0.297242 0.906910 12 H 12 1.443 1.100 1.246364 2.129684 -0.064381 13 H 13 1.443 1.100 2.267960 0.159560 -0.773478 14 H 14 1.443 1.100 0.622938 1.380640 1.385268 15 H 15 1.443 1.100 -1.246661 2.129506 0.064443 16 H 16 1.443 1.100 -2.088632 -0.297561 -0.906995 17 H 17 1.443 1.100 -1.203083 -2.157186 0.252931 18 H 18 1.443 1.100 0.409357 -1.169219 -1.467995 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -235.858667248 A.U. after 9 cycles Convg = 0.2444D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.36D+01 1.57D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.47D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.19D-02 2.61D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.37D-05 2.97D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.34D-07 1.88D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.70D-09 5.25D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 7.81D-12 5.26D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.72D-14 3.46D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.58D-16 1.84D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 360 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.07 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001443297 -0.001130584 -0.003015799 2 6 0.000037677 0.000956787 0.001391049 3 6 0.000123780 0.000357842 0.000270117 4 6 -0.000123766 0.000357848 -0.000270170 5 6 -0.000037974 0.000956838 -0.001390993 6 6 -0.001443033 -0.001130944 0.003015811 7 1 0.000527694 -0.000620062 -0.000210558 8 1 0.000316570 0.000291184 0.000321717 9 1 0.000053466 -0.000014670 0.000011943 10 1 0.000000850 0.000038992 -0.000017441 11 1 0.000314052 0.000075169 -0.000352031 12 1 -0.000085990 0.000045544 0.000857096 13 1 -0.000316641 0.000291155 -0.000321679 14 1 -0.000527574 -0.000620126 0.000210534 15 1 0.000085989 0.000045605 -0.000857109 16 1 -0.000314101 0.000075115 0.000352015 17 1 -0.000000845 0.000038986 0.000017445 18 1 -0.000053452 -0.000014680 -0.000011948 ------------------------------------------------------------------- Cartesian Forces: Max 0.003015811 RMS 0.000805024 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 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 3.11924 # 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 -0.703469 1.248736 -0.307268 2 6 0 -1.524953 -0.028227 -0.003986 3 6 0 -0.649891 -1.224275 0.399744 4 6 0 0.650061 -1.224204 -0.399715 5 6 0 1.524959 -0.028010 0.003943 6 6 0 0.703293 1.248820 0.307283 7 1 0 -0.609413 1.364861 -1.392411 8 1 0 -2.260345 0.166854 0.782209 9 1 0 -0.407859 -1.169611 1.468350 10 1 0 1.203427 -2.156024 -0.253247 11 1 0 2.097148 -0.295417 0.898380 12 1 0 1.244917 2.132120 -0.042962 13 1 0 2.260257 0.167188 -0.782310 14 1 0 0.609218 1.364876 1.392432 15 1 0 -1.245214 2.131944 0.043024 16 1 0 -2.097027 -0.295737 -0.898466 17 1 0 -1.203127 -2.156180 0.253320 18 1 0 0.408014 -1.169630 -1.468323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548370 0.000000 3 C 2.572649 1.535989 0.000000 4 C 2.820642 2.513493 1.526110 0.000000 5 C 2.587049 3.049922 2.513500 1.535991 0.000000 6 C 1.535140 2.587048 2.820613 2.572650 1.548368 7 H 1.095384 2.169477 3.149140 3.045484 2.906103 8 H 2.186616 1.094057 2.162194 3.435469 3.869392 9 H 3.014732 2.172195 1.097035 2.147521 2.680210 10 H 3.902764 3.468964 2.174705 1.093598 2.167481 11 H 3.417814 3.742361 2.942387 2.154474 1.094954 12 H 2.155558 3.512947 3.879649 3.427249 2.178712 13 H 3.190468 3.869340 3.435460 2.162194 1.094057 14 H 2.150724 2.906097 3.045404 3.149094 2.169472 15 H 1.093731 2.178715 3.427224 3.879666 3.512945 16 H 2.162618 1.094954 2.154468 2.942328 3.742299 17 H 3.486742 2.167478 1.093598 2.174704 3.468970 18 H 2.903780 2.680194 2.147515 1.097035 2.172195 6 7 8 9 10 6 C 0.000000 7 H 2.150726 0.000000 8 H 3.190510 2.981571 0.000000 9 H 2.903712 3.827287 2.385085 0.000000 10 H 3.486730 4.120766 4.297167 2.556003 0.000000 11 H 2.162613 3.915319 4.383484 2.713695 2.363650 12 H 1.093731 2.418313 4.102442 3.989632 4.293497 13 H 2.186613 3.168856 4.783677 3.737827 2.606552 14 H 1.095384 3.039804 3.168914 2.732002 3.931676 15 H 2.155556 1.747322 2.332051 3.692287 4.946745 16 H 3.417789 2.283542 1.750808 3.036241 3.843172 17 H 3.902739 3.931749 2.606515 1.755582 2.459291 18 H 3.014774 2.732135 3.737809 3.047900 1.755581 11 12 13 14 15 11 H 0.000000 12 H 2.739591 0.000000 13 H 1.750808 2.332061 0.000000 14 H 2.283549 1.747322 2.981592 0.000000 15 H 4.218424 2.491615 4.102410 2.418308 0.000000 16 H 4.562868 4.218408 4.383346 3.915304 2.739639 17 H 3.843222 4.946738 4.297162 4.120679 4.293483 18 H 3.036232 3.692372 2.385058 3.827286 3.989701 16 17 18 16 H 0.000000 17 H 2.363665 0.000000 18 H 2.713606 2.555995 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3554936 4.1607850 2.4918068 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.1928012669 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.1814765055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.703469 1.248736 -0.307268 2 C 2 1.925 1.100 -1.524953 -0.028227 -0.003986 3 C 3 1.925 1.100 -0.649891 -1.224275 0.399744 4 C 4 1.925 1.100 0.650061 -1.224204 -0.399715 5 C 5 1.925 1.100 1.524959 -0.028010 0.003943 6 C 6 1.925 1.100 0.703293 1.248820 0.307283 7 H 7 1.443 1.100 -0.609413 1.364861 -1.392411 8 H 8 1.443 1.100 -2.260345 0.166854 0.782209 9 H 9 1.443 1.100 -0.407859 -1.169611 1.468350 10 H 10 1.443 1.100 1.203427 -2.156024 -0.253247 11 H 11 1.443 1.100 2.097148 -0.295417 0.898380 12 H 12 1.443 1.100 1.244917 2.132120 -0.042962 13 H 13 1.443 1.100 2.260257 0.167188 -0.782310 14 H 14 1.443 1.100 0.609218 1.364876 1.392432 15 H 15 1.443 1.100 -1.245214 2.131944 0.043024 16 H 16 1.443 1.100 -2.097027 -0.295737 -0.898466 17 H 17 1.443 1.100 -1.203127 -2.156180 0.253320 18 H 18 1.443 1.100 0.408014 -1.169630 -1.468323 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -235.858977621 A.U. after 9 cycles Convg = 0.2450D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.36D+01 1.58D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.49D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.19D-02 2.60D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.38D-05 2.99D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.32D-07 1.89D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.69D-09 5.32D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 7.69D-12 5.30D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.64D-14 3.54D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.55D-16 1.96D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 360 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.07 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001391563 -0.001098697 -0.002858438 2 6 0.000053613 0.000938674 0.001321700 3 6 0.000106696 0.000339640 0.000244086 4 6 -0.000106719 0.000339657 -0.000244152 5 6 -0.000053909 0.000938691 -0.001321617 6 6 -0.001391267 -0.001099031 0.002858440 7 1 0.000499581 -0.000591036 -0.000186295 8 1 0.000310180 0.000283149 0.000302962 9 1 0.000047714 -0.000017840 0.000010594 10 1 0.000002391 0.000038090 -0.000011654 11 1 0.000297559 0.000077310 -0.000340671 12 1 -0.000089776 0.000030899 0.000815948 13 1 -0.000310247 0.000283115 -0.000302922 14 1 -0.000499459 -0.000591084 0.000186275 15 1 0.000089783 0.000030957 -0.000815972 16 1 -0.000297611 0.000077265 0.000340660 17 1 -0.000002390 0.000038084 0.000011653 18 1 -0.000047704 -0.000017843 -0.000010600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002858440 RMS 0.000767941 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 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 3.24402 # 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 -0.700245 1.246102 -0.313643 2 6 0 -1.524743 -0.026079 -0.000979 3 6 0 -0.649664 -1.223508 0.400273 4 6 0 0.649834 -1.223437 -0.400245 5 6 0 1.524749 -0.025862 0.000937 6 6 0 0.700070 1.246185 0.313658 7 1 0 -0.595751 1.349084 -1.399274 8 1 0 -2.252447 0.174646 0.790996 9 1 0 -0.406609 -1.170133 1.468659 10 1 0 1.203517 -2.154993 -0.253489 11 1 0 2.105527 -0.293448 0.889747 12 1 0 1.243306 2.134292 -0.021587 13 1 0 2.252359 0.174979 -0.791097 14 1 0 0.595559 1.349098 1.399294 15 1 0 -1.243603 2.134117 0.021647 16 1 0 -2.105408 -0.293770 -0.889832 17 1 0 -1.203217 -2.155149 0.253562 18 1 0 0.406764 -1.170151 -1.468631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547903 0.000000 3 C 2.571227 1.536425 0.000000 4 C 2.815818 2.514332 1.526278 0.000000 5 C 2.582141 3.049493 2.514339 1.536427 0.000000 6 C 1.534401 2.582140 2.815789 2.571227 1.547900 7 H 1.095499 2.170099 3.139985 3.027772 2.889220 8 H 2.185768 1.094107 2.162501 3.434665 3.864144 9 H 3.016789 2.172307 1.096983 2.147490 2.682109 10 H 3.898125 3.469790 2.174707 1.093572 2.168207 11 H 3.419169 3.747499 2.948843 2.155922 1.094938 12 H 2.156749 3.511371 3.877644 3.430734 2.178528 13 H 3.176969 3.864092 3.434656 2.162502 1.094107 14 H 2.150318 2.889215 3.027693 3.139939 2.170094 15 H 1.093722 2.178531 3.430709 3.877662 3.511369 16 H 2.162795 1.094938 2.155916 2.948785 3.747437 17 H 3.484711 2.168204 1.093572 2.174706 3.469796 18 H 2.897887 2.682093 2.147485 1.096983 2.172308 6 7 8 9 10 6 C 0.000000 7 H 2.150320 0.000000 8 H 3.177012 2.986843 0.000000 9 H 2.897819 3.821946 2.382179 0.000000 10 H 3.484699 4.102286 4.296727 2.555044 0.000000 11 H 2.162790 3.903131 4.384154 2.722966 2.363464 12 H 1.093722 2.428313 4.089107 3.982747 4.295734 13 H 2.185764 3.140085 4.774547 3.739776 2.611103 14 H 1.095499 3.041579 3.140144 2.712135 3.921729 15 H 2.156747 1.747857 2.334351 3.703035 4.945762 16 H 3.419145 2.288572 1.751062 3.035854 3.849425 17 H 3.898100 3.921802 2.611066 1.755364 2.459567 18 H 3.016830 2.712268 3.739760 3.047827 1.755363 11 12 13 14 15 11 H 0.000000 12 H 2.732741 0.000000 13 H 1.751062 2.334361 0.000000 14 H 2.288580 1.747857 2.986863 0.000000 15 H 4.226505 2.487285 4.089074 2.428309 0.000000 16 H 4.571529 4.226490 4.384017 3.903119 2.732789 17 H 3.849474 4.945754 4.296721 4.102200 4.295721 18 H 3.035845 3.703119 2.382152 3.821944 3.982817 16 17 18 16 H 0.000000 17 H 2.363479 0.000000 18 H 2.722877 2.555036 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606971 4.1619943 2.4973509 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.2903167031 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.2789729607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.700245 1.246102 -0.313643 2 C 2 1.925 1.100 -1.524743 -0.026079 -0.000979 3 C 3 1.925 1.100 -0.649664 -1.223508 0.400273 4 C 4 1.925 1.100 0.649834 -1.223437 -0.400245 5 C 5 1.925 1.100 1.524749 -0.025862 0.000937 6 C 6 1.925 1.100 0.700070 1.246185 0.313658 7 H 7 1.443 1.100 -0.595751 1.349084 -1.399274 8 H 8 1.443 1.100 -2.252447 0.174646 0.790996 9 H 9 1.443 1.100 -0.406609 -1.170133 1.468659 10 H 10 1.443 1.100 1.203517 -2.154993 -0.253489 11 H 11 1.443 1.100 2.105527 -0.293448 0.889747 12 H 12 1.443 1.100 1.243306 2.134292 -0.021587 13 H 13 1.443 1.100 2.252359 0.174979 -0.791097 14 H 14 1.443 1.100 0.595559 1.349098 1.399294 15 H 15 1.443 1.100 -1.243603 2.134117 0.021647 16 H 16 1.443 1.100 -2.105408 -0.293770 -0.889832 17 H 17 1.443 1.100 -1.203217 -2.155149 0.253562 18 H 18 1.443 1.100 0.406764 -1.170151 -1.468631 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -235.859271892 A.U. after 9 cycles Convg = 0.2454D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.36D+01 1.59D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.51D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.18D-02 2.58D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.38D-05 3.01D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.30D-07 1.90D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.68D-09 5.39D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 7.57D-12 5.36D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 5 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.55D-14 3.60D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.51D-16 2.05D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 360 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.07 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001325352 -0.001053603 -0.002679238 2 6 0.000066604 0.000910983 0.001243834 3 6 0.000088360 0.000316517 0.000215204 4 6 -0.000088419 0.000316541 -0.000215284 5 6 -0.000066889 0.000910964 -0.001243722 6 6 -0.001325031 -0.001053899 0.002679229 7 1 0.000467352 -0.000556872 -0.000161418 8 1 0.000301203 0.000272162 0.000282015 9 1 0.000041456 -0.000021291 0.000009074 10 1 0.000003972 0.000036747 -0.000005432 11 1 0.000278903 0.000078600 -0.000326810 12 1 -0.000092478 0.000016933 0.000767989 13 1 -0.000301263 0.000272123 -0.000281972 14 1 -0.000467234 -0.000556909 0.000161403 15 1 0.000092492 0.000016988 -0.000768023 16 1 -0.000278957 0.000078564 0.000326805 17 1 -0.000003975 0.000036741 0.000005426 18 1 -0.000041449 -0.000021288 -0.000009081 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679238 RMS 0.000724503 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 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 3.36880 # 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 -0.696987 1.243422 -0.319973 2 6 0 -1.524490 -0.023869 0.002023 3 6 0 -0.649469 -1.222753 0.400761 4 6 0 0.649639 -1.222681 -0.400733 5 6 0 1.524495 -0.023651 -0.002065 6 6 0 0.696813 1.243504 0.319988 7 1 0 -0.582163 1.333305 -1.405837 8 1 0 -2.244342 0.182599 0.799749 9 1 0 -0.405467 -1.170793 1.468944 10 1 0 1.203660 -2.153940 -0.253557 11 1 0 2.113902 -0.291327 0.880996 12 1 0 1.241528 2.136207 -0.000267 13 1 0 2.244251 0.182931 -0.799848 14 1 0 0.581975 1.333318 1.405856 15 1 0 -1.241826 2.136034 0.000326 16 1 0 -2.113785 -0.291649 -0.881082 17 1 0 -1.203360 -2.154096 0.253629 18 1 0 0.405622 -1.170811 -1.468917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547407 0.000000 3 C 2.569773 1.536872 0.000000 4 C 2.810976 2.515194 1.526459 0.000000 5 C 2.577115 3.048987 2.515200 1.536874 0.000000 6 C 1.533697 2.577114 2.810947 2.569773 1.547404 7 H 1.095612 2.170707 3.130777 3.010089 2.872266 8 H 2.184818 1.094158 2.162827 3.433816 3.858701 9 H 3.018881 2.172442 1.096928 2.147472 2.684130 10 H 3.893448 3.470638 2.174703 1.093546 2.168942 11 H 3.420362 3.752602 2.955403 2.157387 1.094920 12 H 2.158036 3.509528 3.875475 3.434070 2.178316 13 H 3.163195 3.858649 3.433806 2.162828 1.094158 14 H 2.149956 2.872263 3.010011 3.130731 2.170703 15 H 1.093708 2.178320 3.434047 3.875494 3.509526 16 H 2.163008 1.094920 2.157382 2.955345 3.752542 17 H 3.482609 2.168940 1.093546 2.174702 3.470643 18 H 2.892117 2.684115 2.147467 1.096928 2.172442 6 7 8 9 10 6 C 0.000000 7 H 2.149957 0.000000 8 H 3.163239 2.991918 0.000000 9 H 2.892049 3.816555 2.379275 0.000000 10 H 3.482596 4.083845 4.296229 2.553993 0.000000 11 H 2.163002 3.890733 4.384689 2.732465 2.363277 12 H 1.093708 2.438469 4.075279 3.975855 4.297784 13 H 2.184814 3.111141 4.765100 3.741790 2.615765 14 H 1.095612 3.043162 3.111203 2.692506 3.911663 15 H 2.158034 1.748378 2.336669 3.713682 4.944566 16 H 3.420339 2.293842 1.751327 3.035434 3.855821 17 H 3.893423 3.911736 2.615728 1.755138 2.459875 18 H 3.018922 2.692637 3.741774 3.047769 1.755137 11 12 13 14 15 11 H 0.000000 12 H 2.725909 0.000000 13 H 1.751327 2.336680 0.000000 14 H 2.293851 1.748377 2.991936 0.000000 15 H 4.234214 2.483354 4.075245 2.438466 0.000000 16 H 4.580203 4.234200 4.384553 3.890723 2.725956 17 H 3.855870 4.944557 4.296223 4.083761 4.297773 18 H 3.035425 3.713764 2.379249 3.816554 3.975925 16 17 18 16 H 0.000000 17 H 2.363292 0.000000 18 H 2.732377 2.553985 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3659567 4.1632970 2.5029899 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.3899282721 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.3785659309 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.696987 1.243422 -0.319973 2 C 2 1.925 1.100 -1.524490 -0.023869 0.002023 3 C 3 1.925 1.100 -0.649469 -1.222753 0.400761 4 C 4 1.925 1.100 0.649639 -1.222681 -0.400733 5 C 5 1.925 1.100 1.524495 -0.023651 -0.002065 6 C 6 1.925 1.100 0.696813 1.243504 0.319988 7 H 7 1.443 1.100 -0.582163 1.333305 -1.405837 8 H 8 1.443 1.100 -2.244342 0.182599 0.799749 9 H 9 1.443 1.100 -0.405467 -1.170793 1.468944 10 H 10 1.443 1.100 1.203660 -2.153940 -0.253557 11 H 11 1.443 1.100 2.113902 -0.291327 0.880996 12 H 12 1.443 1.100 1.241528 2.136207 -0.000267 13 H 13 1.443 1.100 2.244251 0.182931 -0.799848 14 H 14 1.443 1.100 0.581975 1.333318 1.405856 15 H 15 1.443 1.100 -1.241826 2.136034 0.000326 16 H 16 1.443 1.100 -2.113785 -0.291649 -0.881082 17 H 17 1.443 1.100 -1.203360 -2.154096 0.253629 18 H 18 1.443 1.100 0.405622 -1.170811 -1.468917 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -235.859547649 A.U. after 9 cycles Convg = 0.2459D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.36D+01 1.60D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.53D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.18D-02 2.56D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.39D-05 3.02D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.28D-07 1.91D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.68D-09 5.46D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 7.44D-12 5.46D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.46D-14 3.64D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.48D-16 2.14D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.06 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001244860 -0.000994846 -0.002479076 2 6 0.000075910 0.000873333 0.001157975 3 6 0.000069052 0.000288922 0.000183609 4 6 -0.000069137 0.000288948 -0.000183706 5 6 -0.000076173 0.000873277 -0.001157836 6 6 -0.001244531 -0.000995102 0.002479055 7 1 0.000431515 -0.000518365 -0.000135911 8 1 0.000289361 0.000258036 0.000258908 9 1 0.000034825 -0.000024791 0.000007475 10 1 0.000005530 0.000034962 0.000001098 11 1 0.000258041 0.000078984 -0.000310322 12 1 -0.000093928 0.000003932 0.000713408 13 1 -0.000289412 0.000257993 -0.000258862 14 1 -0.000431407 -0.000518397 0.000135898 15 1 0.000093949 0.000003982 -0.000713447 16 1 -0.000258097 0.000078958 0.000310325 17 1 -0.000005538 0.000034957 -0.000001110 18 1 -0.000034819 -0.000024783 -0.000007482 ------------------------------------------------------------------- Cartesian Forces: Max 0.002479076 RMS 0.000674865 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 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 3.49358 # 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 -0.693699 1.240701 -0.326253 2 6 0 -1.524192 -0.021593 0.005027 3 6 0 -0.649311 -1.222016 0.401201 4 6 0 0.649481 -1.221944 -0.401173 5 6 0 1.524197 -0.021376 -0.005069 6 6 0 0.693526 1.240782 0.326268 7 1 0 -0.568653 1.317521 -1.412102 8 1 0 -2.236020 0.190709 0.808474 9 1 0 -0.404451 -1.171616 1.469202 10 1 0 1.203864 -2.152865 -0.253419 11 1 0 2.122280 -0.289042 0.872119 12 1 0 1.239583 2.137876 0.020984 13 1 0 2.235927 0.191040 -0.808572 14 1 0 0.568468 1.317533 1.412120 15 1 0 -1.239880 2.137704 -0.020925 16 1 0 -2.122163 -0.289365 -0.872205 17 1 0 -1.203563 -2.153022 0.253491 18 1 0 0.404606 -1.171634 -1.469175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546884 0.000000 3 C 2.568294 1.537331 0.000000 4 C 2.806130 2.516087 1.526652 0.000000 5 C 2.571975 3.048406 2.516094 1.537333 0.000000 6 C 1.533028 2.571976 2.806100 2.568293 1.546881 7 H 1.095721 2.171298 3.121509 2.992442 2.855242 8 H 2.183768 1.094211 2.163171 3.432921 3.853058 9 H 3.021026 2.172598 1.096870 2.147466 2.686300 10 H 3.888745 3.471513 2.174687 1.093520 2.169686 11 H 3.421395 3.757677 2.962080 2.158870 1.094900 12 H 2.159416 3.507423 3.873159 3.437271 2.178084 13 H 3.149147 3.853006 3.432911 2.163172 1.094211 14 H 2.149630 2.855240 2.992365 3.121464 2.171294 15 H 1.093689 2.178089 3.437249 3.873178 3.507421 16 H 2.163256 1.094900 2.158864 2.962024 3.757617 17 H 3.480433 2.169683 1.093520 2.174687 3.471519 18 H 2.886504 2.686286 2.147461 1.096870 2.172599 6 7 8 9 10 6 C 0.000000 7 H 2.149631 0.000000 8 H 3.149192 2.996794 0.000000 9 H 2.886436 3.811126 2.376370 0.000000 10 H 3.480420 4.065457 4.295667 2.552832 0.000000 11 H 2.163250 3.878121 4.385087 2.742228 2.363083 12 H 1.093689 2.448762 4.060962 3.968995 4.299655 13 H 2.183763 3.082025 4.755329 3.743886 2.620542 14 H 1.095721 3.044548 3.082089 2.673143 3.901462 15 H 2.159415 1.748890 2.339014 3.724248 4.943169 16 H 3.421373 2.299341 1.751604 3.034978 3.862380 17 H 3.888720 3.901535 2.620505 1.754905 2.460216 18 H 3.021066 2.673272 3.743871 3.047727 1.754905 11 12 13 14 15 11 H 0.000000 12 H 2.719101 0.000000 13 H 1.751604 2.339025 0.000000 14 H 2.299350 1.748890 2.996811 0.000000 15 H 4.241549 2.479818 4.060927 2.448759 0.000000 16 H 4.588896 4.241536 4.384951 3.878113 2.719148 17 H 3.862429 4.943160 4.295660 4.065374 4.299645 18 H 3.034968 3.724328 2.376345 3.811124 3.969066 16 17 18 16 H 0.000000 17 H 2.363098 0.000000 18 H 2.742141 2.552824 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3712543 4.1646905 2.5087081 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.4913428705 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.4799623976 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.693699 1.240701 -0.326253 2 C 2 1.925 1.100 -1.524192 -0.021593 0.005027 3 C 3 1.925 1.100 -0.649311 -1.222016 0.401201 4 C 4 1.925 1.100 0.649481 -1.221944 -0.401173 5 C 5 1.925 1.100 1.524197 -0.021376 -0.005069 6 C 6 1.925 1.100 0.693526 1.240782 0.326268 7 H 7 1.443 1.100 -0.568653 1.317521 -1.412102 8 H 8 1.443 1.100 -2.236020 0.190709 0.808474 9 H 9 1.443 1.100 -0.404451 -1.171616 1.469202 10 H 10 1.443 1.100 1.203864 -2.152865 -0.253419 11 H 11 1.443 1.100 2.122280 -0.289042 0.872119 12 H 12 1.443 1.100 1.239583 2.137876 0.020984 13 H 13 1.443 1.100 2.235927 0.191040 -0.808572 14 H 14 1.443 1.100 0.568468 1.317533 1.412120 15 H 15 1.443 1.100 -1.239880 2.137704 -0.020925 16 H 16 1.443 1.100 -2.122163 -0.289365 -0.872205 17 H 17 1.443 1.100 -1.203563 -2.153022 0.253491 18 H 18 1.443 1.100 0.404606 -1.171634 -1.469175 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -235.859802633 A.U. after 9 cycles Convg = 0.2466D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.36D+01 1.62D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.54D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.17D-02 2.53D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.39D-05 3.03D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.26D-07 1.91D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.67D-09 5.54D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 7.32D-12 5.58D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.38D-14 3.68D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.44D-16 2.23D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.06 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001150935 -0.000923060 -0.002259990 2 6 0.000080960 0.000825524 0.001064526 3 6 0.000049350 0.000257984 0.000150176 4 6 -0.000049447 0.000258005 -0.000150289 5 6 -0.000081193 0.000825436 -0.001064367 6 6 -0.001150624 -0.000923284 0.002259958 7 1 0.000392535 -0.000476180 -0.000109896 8 1 0.000274447 0.000240744 0.000233763 9 1 0.000027975 -0.000028052 0.000005874 10 1 0.000006961 0.000032775 0.000007627 11 1 0.000235079 0.000078339 -0.000291160 12 1 -0.000093981 -0.000007910 0.000653049 13 1 -0.000274486 0.000240698 -0.000233714 14 1 -0.000392439 -0.000476208 0.000109883 15 1 0.000094006 -0.000007866 -0.000653087 16 1 -0.000235136 0.000078322 0.000291170 17 1 -0.000006972 0.000032772 -0.000007642 18 1 -0.000027970 -0.000028040 -0.000005882 ------------------------------------------------------------------- Cartesian Forces: Max 0.002259990 RMS 0.000619492 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 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 3.61836 # 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 -0.690385 1.237943 -0.332478 2 6 0 -1.523854 -0.019250 0.008038 3 6 0 -0.649196 -1.221302 0.401583 4 6 0 0.649365 -1.221230 -0.401556 5 6 0 1.523858 -0.019033 -0.008079 6 6 0 0.690213 1.238024 0.332492 7 1 0 -0.555225 1.301723 -1.418064 8 1 0 -2.227478 0.198969 0.817179 9 1 0 -0.403579 -1.172628 1.469429 10 1 0 1.204134 -2.151769 -0.253043 11 1 0 2.130663 -0.286581 0.863108 12 1 0 1.237470 2.139310 0.042154 13 1 0 2.227385 0.199298 -0.817275 14 1 0 0.555043 1.301733 1.418082 15 1 0 -1.237766 2.139140 -0.042096 16 1 0 -2.130549 -0.286905 -0.863193 17 1 0 -1.203834 -2.151926 0.253114 18 1 0 0.403734 -1.172646 -1.469402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546336 0.000000 3 C 2.566793 1.537802 0.000000 4 C 2.801292 2.517023 1.526857 0.000000 5 C 2.566729 3.047755 2.517029 1.537804 0.000000 6 C 1.532395 2.566730 2.801263 2.566793 1.546333 7 H 1.095826 2.171861 3.112170 2.974831 2.838140 8 H 2.182621 1.094265 2.163530 3.431983 3.847220 9 H 3.023240 2.172778 1.096809 2.147472 2.688647 10 H 3.884027 3.472423 2.174658 1.093493 2.170437 11 H 3.422267 3.762726 2.968893 2.160367 1.094879 12 H 2.160888 3.505061 3.870712 3.440345 2.177840 13 H 3.134835 3.847167 3.431972 2.163531 1.094265 14 H 2.149330 2.838139 2.974755 3.112125 2.171856 15 H 1.093665 2.177844 3.440325 3.870731 3.505059 16 H 2.163537 1.094879 2.160362 2.968837 3.762667 17 H 3.478183 2.170434 1.093493 2.174657 3.472428 18 H 2.881082 2.688633 2.147468 1.096809 2.172778 6 7 8 9 10 6 C 0.000000 7 H 2.149330 0.000000 8 H 3.134881 3.001468 0.000000 9 H 2.881015 3.805657 2.373461 0.000000 10 H 3.478170 4.047125 4.295032 2.551542 0.000000 11 H 2.163532 3.865287 4.385346 2.752288 2.362875 12 H 1.093665 2.459175 4.046165 3.962208 4.301350 13 H 2.182616 3.052737 4.745234 3.746087 2.625436 14 H 1.095826 3.045721 3.052802 2.654065 3.891099 15 H 2.160886 1.749405 2.341399 3.734754 4.941586 16 H 3.422246 2.305053 1.751890 3.034477 3.869122 17 H 3.884002 3.891172 2.625399 1.754666 2.460590 18 H 3.023280 2.654193 3.746073 3.047701 1.754666 11 12 13 14 15 11 H 0.000000 12 H 2.712325 0.000000 13 H 1.751890 2.341409 0.000000 14 H 2.305063 1.749405 3.001485 0.000000 15 H 4.248509 2.476670 4.046129 2.459174 0.000000 16 H 4.597612 4.248497 4.385212 3.865280 2.712371 17 H 3.869170 4.941576 4.295026 4.047043 4.301342 18 H 3.034468 3.734832 2.373436 3.805655 3.962279 16 17 18 16 H 0.000000 17 H 2.362889 0.000000 18 H 2.752202 2.551534 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3765769 4.1661692 2.5144892 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.5942973827 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.5828993220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.690385 1.237943 -0.332478 2 C 2 1.925 1.100 -1.523854 -0.019250 0.008038 3 C 3 1.925 1.100 -0.649196 -1.221302 0.401583 4 C 4 1.925 1.100 0.649365 -1.221230 -0.401556 5 C 5 1.925 1.100 1.523858 -0.019033 -0.008079 6 C 6 1.925 1.100 0.690213 1.238024 0.332492 7 H 7 1.443 1.100 -0.555225 1.301723 -1.418064 8 H 8 1.443 1.100 -2.227478 0.198969 0.817179 9 H 9 1.443 1.100 -0.403579 -1.172628 1.469429 10 H 10 1.443 1.100 1.204134 -2.151769 -0.253043 11 H 11 1.443 1.100 2.130663 -0.286581 0.863108 12 H 12 1.443 1.100 1.237470 2.139310 0.042154 13 H 13 1.443 1.100 2.227385 0.199298 -0.817275 14 H 14 1.443 1.100 0.555043 1.301733 1.418082 15 H 15 1.443 1.100 -1.237766 2.139140 -0.042096 16 H 16 1.443 1.100 -2.130549 -0.286905 -0.863193 17 H 17 1.443 1.100 -1.203834 -2.151926 0.253114 18 H 18 1.443 1.100 0.403734 -1.172646 -1.469402 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00552 SCF Done: E(RwB97XD) = -235.860034789 A.U. after 9 cycles Convg = 0.2476D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.36D+01 1.63D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.55D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.16D-02 2.56D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.40D-05 3.05D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.24D-07 1.92D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.66D-09 5.61D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 7.20D-12 5.71D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.30D-14 3.70D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.41D-16 2.29D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.05 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001044927 -0.000839703 -0.002025005 2 6 0.000081439 0.000767529 0.000963805 3 6 0.000029879 0.000224845 0.000116100 4 6 -0.000029975 0.000224864 -0.000116230 5 6 -0.000081638 0.000767416 -0.000963628 6 6 -0.001044653 -0.000839898 0.002024964 7 1 0.000350424 -0.000430232 -0.000083788 8 1 0.000256331 0.000220387 0.000206738 9 1 0.000021007 -0.000030919 0.000004257 10 1 0.000008158 0.000030240 0.000013805 11 1 0.000210173 0.000076520 -0.000269340 12 1 -0.000092632 -0.000018512 0.000587883 13 1 -0.000256357 0.000220339 -0.000206687 14 1 -0.000350337 -0.000430250 0.000083776 15 1 0.000092658 -0.000018473 -0.000587919 16 1 -0.000210230 0.000076510 0.000269358 17 1 -0.000008171 0.000030239 -0.000013824 18 1 -0.000021002 -0.000030903 -0.000004267 ------------------------------------------------------------------- Cartesian Forces: Max 0.002025005 RMS 0.000559047 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 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 3.74314 # 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 -0.687049 1.235154 -0.338641 2 6 0 -1.523479 -0.016837 0.011061 3 6 0 -0.649130 -1.220616 0.401898 4 6 0 0.649298 -1.220544 -0.401871 5 6 0 1.523482 -0.016621 -0.011101 6 6 0 0.686877 1.235234 0.338655 7 1 0 -0.541889 1.285907 -1.423724 8 1 0 -2.218715 0.207369 0.825870 9 1 0 -0.402876 -1.173861 1.469618 10 1 0 1.204478 -2.150652 -0.252389 11 1 0 2.139058 -0.283931 0.853954 12 1 0 1.235188 2.140519 0.063233 13 1 0 2.218620 0.207696 -0.825964 14 1 0 0.541710 1.285917 1.423740 15 1 0 -1.235484 2.140351 -0.063176 16 1 0 -2.138947 -0.284256 -0.854038 17 1 0 -1.204179 -2.150809 0.252459 18 1 0 0.403032 -1.173878 -1.469592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545764 0.000000 3 C 2.565276 1.538286 0.000000 4 C 2.796475 2.518012 1.527076 0.000000 5 C 2.561379 3.047041 2.518018 1.538288 0.000000 6 C 1.531797 2.561381 2.796446 2.565275 1.545761 7 H 1.095925 2.172388 3.102749 2.957264 2.820964 8 H 2.181382 1.094320 2.163906 3.431003 3.841188 9 H 3.025542 2.172981 1.096746 2.147492 2.691206 10 H 3.879303 3.473373 2.174608 1.093467 2.171191 11 H 3.422978 3.767756 2.975857 2.161880 1.094856 12 H 2.162448 3.502449 3.868149 3.443303 2.177588 13 H 3.120266 3.841136 3.430992 2.163908 1.094320 14 H 2.149049 2.820964 2.957189 3.102705 2.172383 15 H 1.093638 2.177593 3.443283 3.868169 3.502446 16 H 2.163851 1.094856 2.161874 2.975802 3.767699 17 H 3.475854 2.171189 1.093467 2.174607 3.473378 18 H 2.875893 2.691193 2.147488 1.096746 2.172981 6 7 8 9 10 6 C 0.000000 7 H 2.149049 0.000000 8 H 3.120312 3.005938 0.000000 9 H 2.875826 3.800159 2.370544 0.000000 10 H 3.475840 4.028866 4.294316 2.550101 0.000000 11 H 2.163845 3.852231 4.385471 2.762689 2.362642 12 H 1.093638 2.469696 4.030897 3.955539 4.302872 13 H 2.181377 3.023287 4.734817 3.748418 2.630452 14 H 1.095925 3.046676 3.023353 2.635310 3.880551 15 H 2.162447 1.749925 2.343835 3.745223 4.939830 16 H 3.422959 2.310963 1.752184 3.033927 3.876068 17 H 3.879279 3.880623 2.630415 1.754420 2.460996 18 H 3.025581 2.635436 3.748406 3.047695 1.754419 11 12 13 14 15 11 H 0.000000 12 H 2.705584 0.000000 13 H 1.752184 2.343846 0.000000 14 H 2.310974 1.749924 3.005953 0.000000 15 H 4.255092 2.473903 4.030860 2.469695 0.000000 16 H 4.606361 4.255080 4.385339 3.852225 2.705629 17 H 3.876114 4.939819 4.294309 4.028785 4.302866 18 H 3.033918 3.745299 2.370520 3.800157 3.955610 16 17 18 16 H 0.000000 17 H 2.362656 0.000000 18 H 2.762605 2.550094 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3819131 4.1677246 2.5203148 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.6984930192 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.6870780076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.687049 1.235154 -0.338641 2 C 2 1.925 1.100 -1.523479 -0.016837 0.011061 3 C 3 1.925 1.100 -0.649130 -1.220616 0.401898 4 C 4 1.925 1.100 0.649298 -1.220544 -0.401871 5 C 5 1.925 1.100 1.523482 -0.016621 -0.011101 6 C 6 1.925 1.100 0.686877 1.235234 0.338655 7 H 7 1.443 1.100 -0.541889 1.285907 -1.423724 8 H 8 1.443 1.100 -2.218715 0.207369 0.825870 9 H 9 1.443 1.100 -0.402876 -1.173861 1.469618 10 H 10 1.443 1.100 1.204478 -2.150652 -0.252389 11 H 11 1.443 1.100 2.139058 -0.283931 0.853954 12 H 12 1.443 1.100 1.235188 2.140519 0.063233 13 H 13 1.443 1.100 2.218620 0.207696 -0.825964 14 H 14 1.443 1.100 0.541710 1.285917 1.423740 15 H 15 1.443 1.100 -1.235484 2.140351 -0.063176 16 H 16 1.443 1.100 -2.138947 -0.284256 -0.854038 17 H 17 1.443 1.100 -1.204179 -2.150809 0.252459 18 H 18 1.443 1.100 0.403032 -1.173878 -1.469592 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.860242203 A.U. after 9 cycles Convg = 0.2488D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.36D+01 1.64D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.57D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.16D-02 2.64D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.41D-05 3.06D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.23D-07 1.92D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.66D-09 5.68D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 30 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 7.10D-12 5.86D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.23D-14 3.71D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.37D-16 2.35D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 359 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.05 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000927730 -0.000745876 -0.001776264 2 6 0.000077224 0.000699107 0.000855509 3 6 0.000010981 0.000189841 0.000082215 4 6 -0.000011068 0.000189868 -0.000082363 5 6 -0.000077393 0.000698981 -0.000855309 6 6 -0.000927500 -0.000746033 0.001776215 7 1 0.000304752 -0.000379609 -0.000058130 8 1 0.000235060 0.000197122 0.000178000 9 1 0.000013966 -0.000033342 0.000002553 10 1 0.000009050 0.000027376 0.000019418 11 1 0.000183482 0.000073382 -0.000244884 12 1 -0.000089840 -0.000027876 0.000518309 13 1 -0.000235074 0.000197075 -0.000177949 14 1 -0.000304670 -0.000379609 0.000058120 15 1 0.000089866 -0.000027842 -0.000518346 16 1 -0.000183537 0.000073379 0.000244911 17 1 -0.000009064 0.000027376 -0.000019442 18 1 -0.000013963 -0.000033318 -0.000002565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776264 RMS 0.000493905 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 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 3.86792 # 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 -0.683692 1.232335 -0.344738 2 6 0 -1.523069 -0.014350 0.014102 3 6 0 -0.649123 -1.219966 0.402130 4 6 0 0.649292 -1.219895 -0.402104 5 6 0 1.523071 -0.014134 -0.014142 6 6 0 0.683521 1.232414 0.344752 7 1 0 -0.528672 1.270101 -1.429080 8 1 0 -2.209716 0.215909 0.834561 9 1 0 -0.402381 -1.175363 1.469763 10 1 0 1.204909 -2.149513 -0.251398 11 1 0 2.147483 -0.281075 0.844641 12 1 0 1.232735 2.141510 0.084202 13 1 0 2.209621 0.216234 -0.834652 14 1 0 0.528497 1.270111 1.429096 15 1 0 -1.233031 2.141344 -0.084148 16 1 0 -2.147374 -0.281400 -0.844725 17 1 0 -1.204610 -2.149670 0.251467 18 1 0 0.402537 -1.175378 -1.469737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545167 0.000000 3 C 2.563745 1.538784 0.000000 4 C 2.791696 2.519070 1.527310 0.000000 5 C 2.555931 3.046271 2.519076 1.538786 0.000000 6 C 1.531231 2.555932 2.791667 2.563744 1.545164 7 H 1.096018 2.172881 3.093263 2.939789 2.803740 8 H 2.180050 1.094375 2.164298 3.429985 3.834960 9 H 3.027962 2.173209 1.096681 2.147530 2.694029 10 H 3.874587 3.474374 2.174532 1.093441 2.171949 11 H 3.423534 3.772783 2.983009 2.163408 1.094831 12 H 2.164089 3.499586 3.865488 3.446149 2.177331 13 H 3.105437 3.834909 3.429974 2.164299 1.094375 14 H 2.148794 2.803742 2.939716 3.093220 2.172878 15 H 1.093607 2.177335 3.446131 3.865508 3.499583 16 H 2.164196 1.094831 2.163402 2.982956 3.772727 17 H 3.473438 2.171946 1.093441 2.174532 3.474378 18 H 2.870993 2.694016 2.147525 1.096681 2.173210 6 7 8 9 10 6 C 0.000000 7 H 2.148793 0.000000 8 H 3.105483 3.010200 0.000000 9 H 2.870928 3.794671 2.367610 0.000000 10 H 3.473424 4.010736 4.293506 2.548479 0.000000 11 H 2.164191 3.838979 4.385463 2.773506 2.362374 12 H 1.093608 2.480309 4.015153 3.949054 4.304217 13 H 2.180045 2.993698 4.724068 3.750923 2.635601 14 H 1.096018 3.047421 2.993765 2.616969 3.869809 15 H 2.164089 1.750436 2.346325 3.755683 4.937912 16 H 3.423515 2.317072 1.752485 3.033318 3.883257 17 H 3.874563 3.869879 2.635565 1.754164 2.461433 18 H 3.028001 2.617092 3.750912 3.047713 1.754163 11 12 13 14 15 11 H 0.000000 12 H 2.698879 0.000000 13 H 1.752484 2.346335 0.000000 14 H 2.317084 1.750436 3.010214 0.000000 15 H 4.261295 2.471506 4.015116 2.480309 0.000000 16 H 4.615166 4.261284 4.385333 3.838975 2.698923 17 H 3.883302 4.937900 4.293499 4.010657 4.304212 18 H 3.033309 3.755757 2.367588 3.794669 3.949124 16 17 18 16 H 0.000000 17 H 2.362387 0.000000 18 H 2.773425 2.548472 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3872412 4.1693456 2.5261596 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.8034498807 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.7920186908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.683692 1.232335 -0.344738 2 C 2 1.925 1.100 -1.523069 -0.014350 0.014102 3 C 3 1.925 1.100 -0.649123 -1.219966 0.402130 4 C 4 1.925 1.100 0.649292 -1.219895 -0.402104 5 C 5 1.925 1.100 1.523071 -0.014134 -0.014142 6 C 6 1.925 1.100 0.683521 1.232414 0.344752 7 H 7 1.443 1.100 -0.528672 1.270101 -1.429080 8 H 8 1.443 1.100 -2.209716 0.215909 0.834561 9 H 9 1.443 1.100 -0.402381 -1.175363 1.469763 10 H 10 1.443 1.100 1.204909 -2.149513 -0.251398 11 H 11 1.443 1.100 2.147483 -0.281075 0.844641 12 H 12 1.443 1.100 1.232735 2.141510 0.084202 13 H 13 1.443 1.100 2.209621 0.216234 -0.834652 14 H 14 1.443 1.100 0.528497 1.270111 1.429096 15 H 15 1.443 1.100 -1.233031 2.141344 -0.084148 16 H 16 1.443 1.100 -2.147374 -0.281400 -0.844725 17 H 17 1.443 1.100 -1.204610 -2.149670 0.251467 18 H 18 1.443 1.100 0.402537 -1.175378 -1.469737 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.860422911 A.U. after 9 cycles Convg = 0.2499D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.36D+01 1.65D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.58D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.15D-02 2.75D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.42D-05 3.08D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.22D-07 1.92D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.65D-09 5.74D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 31 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 7.01D-12 6.02D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.16D-14 3.71D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.33D-16 2.39D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 360 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.05 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000798722 -0.000640983 -0.001513224 2 6 0.000068355 0.000619540 0.000738869 3 6 -0.000007163 0.000152577 0.000048609 4 6 0.000007085 0.000152624 -0.000048776 5 6 -0.000068503 0.000619414 -0.000738637 6 6 -0.000798530 -0.000641083 0.001513161 7 1 0.000255417 -0.000323875 -0.000033529 8 1 0.000210604 0.000170872 0.000147527 9 1 0.000006954 -0.000035112 0.000000654 10 1 0.000009597 0.000024144 0.000024368 11 1 0.000155030 0.000068823 -0.000217756 12 1 -0.000085413 -0.000035912 0.000443797 13 1 -0.000210603 0.000170828 -0.000147474 14 1 -0.000255344 -0.000323861 0.000033528 15 1 0.000085439 -0.000035887 -0.000443842 16 1 -0.000155085 0.000068827 0.000217793 17 1 -0.000009611 0.000024143 -0.000024398 18 1 -0.000006951 -0.000035081 -0.000000667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513224 RMS 0.000423794 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 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 3.99269 # 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 -0.680319 1.229493 -0.350763 2 6 0 -1.522627 -0.011780 0.017171 3 6 0 -0.649194 -1.219368 0.402254 4 6 0 0.649362 -1.219296 -0.402228 5 6 0 1.522629 -0.011565 -0.017209 6 6 0 0.680149 1.229572 0.350777 7 1 0 -0.515617 1.254348 -1.434137 8 1 0 -2.200455 0.224591 0.843282 9 1 0 -0.402155 -1.177208 1.469847 10 1 0 1.205444 -2.148355 -0.249976 11 1 0 2.155971 -0.277977 0.835141 12 1 0 1.230112 2.142291 0.105029 13 1 0 2.200359 0.224914 -0.843369 14 1 0 0.515446 1.254359 1.434152 15 1 0 -1.230407 2.142126 -0.104976 16 1 0 -2.155865 -0.278302 -0.835223 17 1 0 -1.205147 -2.148511 0.250043 18 1 0 0.402311 -1.177222 -1.469822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544545 0.000000 3 C 2.562211 1.539299 0.000000 4 C 2.786982 2.520223 1.527560 0.000000 5 C 2.550385 3.045450 2.520229 1.539301 0.000000 6 C 1.530697 2.550387 2.786954 2.562210 1.544541 7 H 1.096103 2.173349 3.083739 2.922486 2.786515 8 H 2.178620 1.094432 2.164702 3.428930 3.828521 9 H 3.030545 2.173464 1.096613 2.147586 2.697194 10 H 3.869899 3.475441 2.174420 1.093416 2.172707 11 H 3.423942 3.777833 2.990411 2.164956 1.094805 12 H 2.165801 3.496472 3.862756 3.448890 2.177063 13 H 3.090331 3.828470 3.428919 2.164703 1.094432 14 H 2.148579 2.786518 2.922417 3.083698 2.173345 15 H 1.093575 2.177068 3.448874 3.862777 3.496469 16 H 2.164575 1.094805 2.164950 2.990360 3.777779 17 H 3.470926 2.172704 1.093416 2.174420 3.475446 18 H 2.866471 2.697182 2.147581 1.096613 2.173465 6 7 8 9 10 6 C 0.000000 7 H 2.148578 0.000000 8 H 3.090377 3.014252 0.000000 9 H 2.866407 3.789256 2.364636 0.000000 10 H 3.470912 3.992828 4.292579 2.546624 0.000000 11 H 2.164570 3.825575 4.385327 2.784866 2.362052 12 H 1.093575 2.490992 3.998922 3.942854 4.305378 13 H 2.178615 2.963995 4.712957 3.753665 2.640904 14 H 1.096103 3.047977 2.964062 2.599189 3.858865 15 H 2.165800 1.750926 2.348856 3.766171 4.935850 16 H 3.423925 2.323388 1.752788 3.032635 3.890760 17 H 3.869876 3.858933 2.640868 1.753894 2.461903 18 H 3.030583 2.599308 3.753654 3.047756 1.753894 11 12 13 14 15 11 H 0.000000 12 H 2.692207 0.000000 13 H 1.752788 2.348866 0.000000 14 H 2.323401 1.750925 3.014265 0.000000 15 H 4.267116 2.469465 3.998885 2.490993 0.000000 16 H 4.624072 4.267105 4.385201 3.825573 2.692249 17 H 3.890803 4.935838 4.292572 3.992753 4.305374 18 H 3.032625 3.766241 2.364615 3.789254 3.942923 16 17 18 16 H 0.000000 17 H 2.362065 0.000000 18 H 2.784787 2.546617 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3925234 4.1710197 2.5319841 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.9084192321 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 255.8969728032 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.680319 1.229493 -0.350763 2 C 2 1.925 1.100 -1.522627 -0.011780 0.017171 3 C 3 1.925 1.100 -0.649194 -1.219368 0.402254 4 C 4 1.925 1.100 0.649362 -1.219296 -0.402228 5 C 5 1.925 1.100 1.522629 -0.011565 -0.017209 6 C 6 1.925 1.100 0.680149 1.229572 0.350777 7 H 7 1.443 1.100 -0.515617 1.254348 -1.434137 8 H 8 1.443 1.100 -2.200455 0.224591 0.843282 9 H 9 1.443 1.100 -0.402155 -1.177208 1.469847 10 H 10 1.443 1.100 1.205444 -2.148355 -0.249976 11 H 11 1.443 1.100 2.155971 -0.277977 0.835141 12 H 12 1.443 1.100 1.230112 2.142291 0.105029 13 H 13 1.443 1.100 2.200359 0.224914 -0.843369 14 H 14 1.443 1.100 0.515446 1.254359 1.434152 15 H 15 1.443 1.100 -1.230407 2.142126 -0.104976 16 H 16 1.443 1.100 -2.155865 -0.278302 -0.835223 17 H 17 1.443 1.100 -1.205147 -2.148511 0.250043 18 H 18 1.443 1.100 0.402311 -1.177222 -1.469822 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -235.860574849 A.U. after 9 cycles Convg = 0.2509D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.36D+01 1.66D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.58D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.15D-02 2.90D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.43D-05 3.09D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.22D-07 1.92D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.65D-09 5.80D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 31 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 6.94D-12 6.18D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.11D-14 3.72D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.29D-16 2.42D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 360 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.04 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000656400 -0.000523416 -0.001234425 2 6 0.000054457 0.000527813 0.000613249 3 6 -0.000023802 0.000113465 0.000015848 4 6 0.000023739 0.000113538 -0.000016033 5 6 -0.000054585 0.000527697 -0.000612984 6 6 -0.000656243 -0.000523454 0.001234342 7 1 0.000203430 -0.000264277 -0.000010281 8 1 0.000182725 0.000141329 0.000115145 9 1 0.000000299 -0.000035753 -0.000001331 10 1 0.000009691 0.000020533 0.000028315 11 1 0.000124602 0.000062720 -0.000187790 12 1 -0.000079107 -0.000042393 0.000363840 13 1 -0.000182710 0.000141289 -0.000115093 14 1 -0.000203377 -0.000264259 0.000010286 15 1 0.000079133 -0.000042379 -0.000363890 16 1 -0.000124655 0.000062730 0.000187838 17 1 -0.000009703 0.000020532 -0.000028351 18 1 -0.000000294 -0.000035716 0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001234425 RMS 0.000348291 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 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12478 NET REACTION COORDINATE UP TO THIS POINT = 4.11747 # 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 -0.676939 1.226640 -0.356700 2 6 0 -1.522161 -0.009117 0.020281 3 6 0 -0.649368 -1.218843 0.402227 4 6 0 0.649535 -1.218770 -0.402202 5 6 0 1.522162 -0.008903 -0.020318 6 6 0 0.676771 1.226719 0.356714 7 1 0 -0.502767 1.238682 -1.438890 8 1 0 -2.190897 0.233409 0.852075 9 1 0 -0.402290 -1.179505 1.469845 10 1 0 1.206113 -2.147179 -0.247980 11 1 0 2.164569 -0.274586 0.825414 12 1 0 1.227319 2.142875 0.125658 13 1 0 2.190802 0.233730 -0.852159 14 1 0 0.502599 1.238693 1.438904 15 1 0 -1.227613 2.142711 -0.125609 16 1 0 -2.164467 -0.274910 -0.825494 17 1 0 -1.205816 -2.147336 0.248045 18 1 0 0.402446 -1.179516 -1.469821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543894 0.000000 3 C 2.560687 1.539834 0.000000 4 C 2.782380 2.521511 1.527827 0.000000 5 C 2.544753 3.044594 2.521516 1.539836 0.000000 6 C 1.530193 2.544755 2.782353 2.560686 1.543891 7 H 1.096182 2.173786 3.074187 2.905441 2.769323 8 H 2.177088 1.094490 2.165112 3.427841 3.821857 9 H 3.033353 2.173743 1.096542 2.147659 2.700816 10 H 3.865276 3.476601 2.174255 1.093392 2.173464 11 H 3.424214 3.782948 2.998157 2.166530 1.094777 12 H 2.167569 3.493109 3.859998 3.451540 2.176784 13 H 3.074945 3.821808 3.427829 2.165114 1.094490 14 H 2.148406 2.769328 2.905376 3.074148 2.173783 15 H 1.093541 2.176788 3.451524 3.860019 3.493106 16 H 2.164984 1.094777 2.166525 2.998108 3.782896 17 H 3.468305 2.173460 1.093392 2.174255 3.476605 18 H 2.862463 2.700805 2.147655 1.096542 2.173744 6 7 8 9 10 6 C 0.000000 7 H 2.148405 0.000000 8 H 3.074990 3.018091 0.000000 9 H 2.862402 3.783974 2.361584 0.000000 10 H 3.468291 3.975247 4.291503 2.544460 0.000000 11 H 2.164980 3.812051 4.385071 2.796950 2.361656 12 H 1.093541 2.501714 3.982202 3.937089 4.306346 13 H 2.177083 2.934193 4.701456 3.756735 2.646388 14 H 1.096182 3.048353 2.934260 2.582143 3.847680 15 H 2.167569 1.751393 2.351428 3.776737 4.933675 16 H 3.424198 2.329906 1.753090 3.031854 3.898682 17 H 3.865254 3.847745 2.646353 1.753610 2.462406 18 H 3.033389 2.582256 3.756725 3.047825 1.753610 11 12 13 14 15 11 H 0.000000 12 H 2.685556 0.000000 13 H 1.753090 2.351438 0.000000 14 H 2.329920 1.751393 3.018103 0.000000 15 H 4.272548 2.467757 3.982166 2.501715 0.000000 16 H 4.633147 4.272538 4.384950 3.812051 2.685596 17 H 3.898723 4.933663 4.291495 3.975175 4.306343 18 H 3.031845 3.776804 2.361564 3.783972 3.937155 16 17 18 16 H 0.000000 17 H 2.361667 0.000000 18 H 2.796875 2.544454 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3977093 4.1727244 2.5377248 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.0122837780 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 256.0008232170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.676939 1.226640 -0.356700 2 C 2 1.925 1.100 -1.522161 -0.009117 0.020281 3 C 3 1.925 1.100 -0.649368 -1.218843 0.402227 4 C 4 1.925 1.100 0.649535 -1.218770 -0.402202 5 C 5 1.925 1.100 1.522162 -0.008903 -0.020318 6 C 6 1.925 1.100 0.676771 1.226719 0.356714 7 H 7 1.443 1.100 -0.502767 1.238682 -1.438890 8 H 8 1.443 1.100 -2.190897 0.233409 0.852075 9 H 9 1.443 1.100 -0.402290 -1.179505 1.469845 10 H 10 1.443 1.100 1.206113 -2.147179 -0.247980 11 H 11 1.443 1.100 2.164569 -0.274586 0.825414 12 H 12 1.443 1.100 1.227319 2.142875 0.125658 13 H 13 1.443 1.100 2.190802 0.233730 -0.852159 14 H 14 1.443 1.100 0.502599 1.238693 1.438904 15 H 15 1.443 1.100 -1.227613 2.142711 -0.125609 16 H 16 1.443 1.100 -2.164467 -0.274910 -0.825494 17 H 17 1.443 1.100 -1.205816 -2.147336 0.248045 18 H 18 1.443 1.100 0.402446 -1.179516 -1.469821 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00554 SCF Done: E(RwB97XD) = -235.860696012 A.U. after 9 cycles Convg = 0.2519D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.36D+01 1.67D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.59D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.14D-02 3.09D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.45D-05 3.11D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.22D-07 1.93D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.65D-09 5.83D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 31 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 6.89D-12 6.34D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.07D-14 3.73D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.26D-16 2.46D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 360 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.04 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000500987 -0.000393855 -0.000941599 2 6 0.000035020 0.000423040 0.000478498 3 6 -0.000037415 0.000073974 -0.000013457 4 6 0.000037374 0.000074072 0.000013261 5 6 -0.000035130 0.000422941 -0.000478211 6 6 -0.000500875 -0.000393848 0.000941497 7 1 0.000149469 -0.000201311 0.000011588 8 1 0.000151156 0.000108449 0.000080739 9 1 -0.000005534 -0.000034608 -0.000003333 10 1 0.000009110 0.000016624 0.000030425 11 1 0.000091944 0.000054805 -0.000154816 12 1 -0.000070780 -0.000047144 0.000279247 13 1 -0.000151124 0.000108414 -0.000080691 14 1 -0.000149436 -0.000201287 -0.000011579 15 1 0.000070805 -0.000047141 -0.000279296 16 1 -0.000091992 0.000054821 0.000154878 17 1 -0.000009118 0.000016622 -0.000030465 18 1 0.000005541 -0.000034566 0.000003316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941599 RMS 0.000267768 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 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12477 NET REACTION COORDINATE UP TO THIS POINT = 4.24224 # 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 -0.673572 1.223797 -0.362518 2 6 0 -1.521684 -0.006343 0.023454 3 6 0 -0.649687 -1.218426 0.401984 4 6 0 0.649855 -1.218353 -0.401961 5 6 0 1.521684 -0.006129 -0.023489 6 6 0 0.673404 1.223876 0.362531 7 1 0 -0.490187 1.223148 -1.443326 8 1 0 -2.180996 0.242350 0.861009 9 1 0 -0.402932 -1.182422 1.469718 10 1 0 1.206958 -2.145993 -0.245181 11 1 0 2.173346 -0.270813 0.815409 12 1 0 1.224362 2.143285 0.146006 13 1 0 2.180903 0.242667 -0.861087 14 1 0 0.490023 1.223162 1.443339 15 1 0 -1.224656 2.143123 -0.145960 16 1 0 -2.173249 -0.271137 -0.815484 17 1 0 -1.206662 -2.146150 0.245242 18 1 0 0.403089 -1.182429 -1.469695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543215 0.000000 3 C 2.559197 1.540392 0.000000 4 C 2.777969 2.522999 1.528115 0.000000 5 C 2.539056 3.043730 2.523004 1.540394 0.000000 6 C 1.529719 2.539059 2.777943 2.559196 1.543212 7 H 1.096255 2.174184 3.064620 2.888782 2.752215 8 H 2.175451 1.094550 2.165520 3.426728 3.814961 9 H 3.036482 2.174039 1.096467 2.147751 2.705084 10 H 3.860783 3.477895 2.174013 1.093371 2.174216 11 H 3.424371 3.788190 3.006395 2.168144 1.094747 12 H 2.169380 3.489511 3.857291 3.454119 2.176491 13 H 3.059283 3.814914 3.426717 2.165523 1.094550 14 H 2.148272 2.752220 2.888721 3.064583 2.174182 15 H 1.093504 2.176495 3.454105 3.857311 3.489508 16 H 2.165419 1.094747 2.168139 3.006349 3.788142 17 H 3.465559 2.174213 1.093371 2.174013 3.477899 18 H 2.859190 2.705074 2.147747 1.096467 2.174040 6 7 8 9 10 6 C 0.000000 7 H 2.148270 0.000000 8 H 3.059326 3.021715 0.000000 9 H 2.859132 3.778916 2.358392 0.000000 10 H 3.465546 3.958151 4.290230 2.541868 0.000000 11 H 2.165415 3.798449 4.384714 2.810047 2.361155 12 H 1.093504 2.512431 3.965004 3.932001 4.307115 13 H 2.175446 2.904319 4.689540 3.760284 2.652095 14 H 1.096255 3.048548 2.904383 2.566105 3.836182 15 H 2.169380 1.751844 2.354041 3.787465 4.931440 16 H 3.424356 2.336615 1.753384 3.030942 3.907190 17 H 3.860762 3.836244 2.652061 1.753310 2.462941 18 H 3.036516 2.566211 3.760276 3.047921 1.753310 11 12 13 14 15 11 H 0.000000 12 H 2.678907 0.000000 13 H 1.753384 2.354051 0.000000 14 H 2.336629 1.751844 3.021726 0.000000 15 H 4.277586 2.466361 3.964968 2.512434 0.000000 16 H 4.642489 4.277577 4.384601 3.798450 2.678944 17 H 3.907229 4.931428 4.290223 3.958085 4.307113 18 H 3.030933 3.787527 2.358374 3.778914 3.932064 16 17 18 16 H 0.000000 17 H 2.361166 0.000000 18 H 2.809977 2.541863 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4027161 4.1744124 2.5432726 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.1130606892 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 256.1015873261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.673572 1.223797 -0.362518 2 C 2 1.925 1.100 -1.521684 -0.006343 0.023454 3 C 3 1.925 1.100 -0.649687 -1.218426 0.401984 4 C 4 1.925 1.100 0.649855 -1.218353 -0.401961 5 C 5 1.925 1.100 1.521684 -0.006129 -0.023489 6 C 6 1.925 1.100 0.673404 1.223876 0.362531 7 H 7 1.443 1.100 -0.490187 1.223148 -1.443326 8 H 8 1.443 1.100 -2.180996 0.242350 0.861009 9 H 9 1.443 1.100 -0.402932 -1.182422 1.469718 10 H 10 1.443 1.100 1.206958 -2.145993 -0.245181 11 H 11 1.443 1.100 2.173346 -0.270813 0.815409 12 H 12 1.443 1.100 1.224362 2.143285 0.146006 13 H 13 1.443 1.100 2.180903 0.242667 -0.861087 14 H 14 1.443 1.100 0.490023 1.223162 1.443339 15 H 15 1.443 1.100 -1.224656 2.143123 -0.145960 16 H 16 1.443 1.100 -2.173249 -0.271137 -0.815484 17 H 17 1.443 1.100 -1.206662 -2.146150 0.245242 18 H 18 1.443 1.100 0.403089 -1.182429 -1.469695 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00554 SCF Done: E(RwB97XD) = -235.860784574 A.U. after 9 cycles Convg = 0.2530D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.36D+01 1.68D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.60D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.13D-02 3.33D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.47D-05 3.12D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.22D-07 1.93D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.65D-09 5.85D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 31 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 6.85D-12 6.48D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.03D-14 3.73D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.23D-16 2.48D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 360 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.04 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334076 -0.000254141 -0.000638695 2 6 0.000010669 0.000304321 0.000333902 3 6 -0.000045283 0.000036612 -0.000034561 4 6 0.000045262 0.000036732 0.000034362 5 6 -0.000010763 0.000304242 -0.000333605 6 6 -0.000334013 -0.000254099 0.000638579 7 1 0.000094284 -0.000135730 0.000031860 8 1 0.000115729 0.000072356 0.000044051 9 1 -0.000009813 -0.000030724 -0.000005297 10 1 0.000007520 0.000012614 0.000029331 11 1 0.000056723 0.000044622 -0.000118752 12 1 -0.000060254 -0.000049998 0.000190983 13 1 -0.000115679 0.000072329 -0.000044013 14 1 -0.000094270 -0.000135704 -0.000031849 15 1 0.000060278 -0.000050007 -0.000191029 16 1 -0.000056762 0.000044645 0.000118828 17 1 -0.000007524 0.000012611 -0.000029372 18 1 0.000009820 -0.000030680 0.000005277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638695 RMS 0.000183147 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 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12476 NET REACTION COORDINATE UP TO THIS POINT = 4.36700 # 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 -0.670255 1.221010 -0.368150 2 6 0 -1.521219 -0.003428 0.026730 3 6 0 -0.650235 -1.218190 0.401396 4 6 0 0.650402 -1.218115 -0.401376 5 6 0 1.521219 -0.003215 -0.026760 6 6 0 0.670089 1.221090 0.368162 7 1 0 -0.478013 1.207846 -1.447408 8 1 0 -2.170683 0.251378 0.870203 9 1 0 -0.404369 -1.186282 1.469387 10 1 0 1.208063 -2.144810 -0.241146 11 1 0 2.182425 -0.266498 0.805038 12 1 0 1.221266 2.143565 0.165895 13 1 0 2.170595 0.251691 -0.870271 14 1 0 0.477850 1.207864 1.447419 15 1 0 -1.221559 2.143403 -0.165855 16 1 0 -2.182336 -0.266820 -0.805105 17 1 0 -1.207768 -2.144968 0.241201 18 1 0 0.404527 -1.186283 -1.469367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542504 0.000000 3 C 2.557792 1.540985 0.000000 4 C 2.773909 2.524812 1.528431 0.000000 5 C 2.533345 3.042908 2.524816 1.540987 0.000000 6 C 1.529274 2.533347 2.773886 2.557792 1.542501 7 H 1.096325 2.174522 3.055059 2.872767 2.735294 8 H 2.173704 1.094613 2.165911 3.425616 3.807821 9 H 3.040114 2.174341 1.096390 2.147861 2.710349 10 H 3.856547 3.479405 2.173651 1.093354 2.174961 11 H 3.424448 3.793673 3.015395 2.169816 1.094715 12 H 2.171212 3.485709 3.854785 3.456671 2.176178 13 H 3.043376 3.807780 3.425605 2.165913 1.094613 14 H 2.148165 2.735300 2.872712 3.055027 2.174520 15 H 1.093466 2.176181 3.456659 3.854804 3.485706 16 H 2.165862 1.094715 2.169812 3.015355 3.793630 17 H 3.462663 2.174959 1.093354 2.173651 3.479408 18 H 2.857078 2.710341 2.147858 1.096390 2.174342 6 7 8 9 10 6 C 0.000000 7 H 2.148163 0.000000 8 H 3.043415 3.025109 0.000000 9 H 2.857026 3.774250 2.354942 0.000000 10 H 3.462652 3.941855 4.288676 2.538629 0.000000 11 H 2.165859 3.784856 4.384290 2.824689 2.360495 12 H 1.093466 2.523066 3.947371 3.928060 4.307669 13 H 2.173700 2.874446 4.677173 3.764599 2.658098 14 H 1.096325 3.048557 2.874504 2.551612 3.824249 15 H 2.171212 1.752287 2.356695 3.798502 4.929249 16 H 3.424436 2.343483 1.753660 3.029834 3.916593 17 H 3.856528 3.824304 2.658067 1.752989 2.463513 18 H 3.040144 2.551707 3.764593 3.048046 1.752989 11 12 13 14 15 11 H 0.000000 12 H 2.672216 0.000000 13 H 1.753659 2.356704 0.000000 14 H 2.343496 1.752286 3.025118 0.000000 15 H 4.282215 2.465248 3.947339 2.523069 0.000000 16 H 4.652279 4.282208 4.384189 3.784858 2.672248 17 H 3.916627 4.929238 4.288669 3.941795 4.307669 18 H 3.029825 3.798556 2.354927 3.774249 3.928117 16 17 18 16 H 0.000000 17 H 2.360504 0.000000 18 H 2.824627 2.538624 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4073746 4.1759938 2.5484115 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.2068050798 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 256.1953206290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.670255 1.221010 -0.368150 2 C 2 1.925 1.100 -1.521219 -0.003428 0.026730 3 C 3 1.925 1.100 -0.650235 -1.218190 0.401396 4 C 4 1.925 1.100 0.650402 -1.218115 -0.401376 5 C 5 1.925 1.100 1.521219 -0.003215 -0.026760 6 C 6 1.925 1.100 0.670089 1.221090 0.368162 7 H 7 1.443 1.100 -0.478013 1.207846 -1.447408 8 H 8 1.443 1.100 -2.170683 0.251378 0.870203 9 H 9 1.443 1.100 -0.404369 -1.186282 1.469387 10 H 10 1.443 1.100 1.208063 -2.144810 -0.241146 11 H 11 1.443 1.100 2.182425 -0.266498 0.805038 12 H 12 1.443 1.100 1.221266 2.143565 0.165895 13 H 13 1.443 1.100 2.170595 0.251691 -0.870271 14 H 14 1.443 1.100 0.477850 1.207864 1.447419 15 H 15 1.443 1.100 -1.221559 2.143403 -0.165855 16 H 16 1.443 1.100 -2.182336 -0.266820 -0.805105 17 H 17 1.443 1.100 -1.207768 -2.144968 0.241201 18 H 18 1.443 1.100 0.404527 -1.186283 -1.469367 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00554 SCF Done: E(RwB97XD) = -235.860839020 A.U. after 9 cycles Convg = 0.2534D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.36D+01 1.69D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.60D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.13D-02 3.60D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.48D-05 3.13D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.23D-07 1.93D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.65D-09 5.86D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 32 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 6.82D-12 6.60D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 3.00D-14 3.75D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.21D-16 2.52D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 361 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.03 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159687 -0.000108612 -0.000332926 2 6 -0.000017049 0.000170198 0.000177971 3 6 -0.000042147 0.000006060 -0.000038549 4 6 0.000042137 0.000006191 0.000038365 5 6 0.000016964 0.000170139 -0.000177690 6 6 -0.000159677 -0.000108554 0.000332808 7 1 0.000038888 -0.000068740 0.000049753 8 1 0.000076435 0.000033407 0.000004524 9 1 -0.000011060 -0.000022178 -0.000007248 10 1 0.000004221 0.000009020 0.000022485 11 1 0.000018222 0.000031375 -0.000079630 12 1 -0.000047292 -0.000050633 0.000100786 13 1 -0.000076365 0.000033394 -0.000004512 14 1 -0.000038885 -0.000068703 -0.000049734 15 1 0.000047318 -0.000050657 -0.000100826 16 1 -0.000018240 0.000031406 0.000079724 17 1 -0.000004220 0.000009022 -0.000022525 18 1 0.000011064 -0.000022134 0.000007223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332926 RMS 0.000096578 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 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12474 NET REACTION COORDINATE UP TO THIS POINT = 4.49175 # 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 -0.667127 1.218445 -0.373359 2 6 0 -1.520832 -0.000293 0.030201 3 6 0 -0.651263 -1.218367 0.400066 4 6 0 0.651430 -1.218287 -0.400055 5 6 0 1.520832 -0.000083 -0.030220 6 6 0 0.666961 1.218528 0.373367 7 1 0 -0.466748 1.193224 -1.450986 8 1 0 -2.159774 0.260355 0.879990 9 1 0 -0.407476 -1.192075 1.468610 10 1 0 1.209689 -2.143690 -0.234561 11 1 0 2.192131 -0.261160 0.794112 12 1 0 1.218128 2.143824 0.184639 13 1 0 2.159705 0.260659 -0.880030 14 1 0 0.466587 1.193258 1.450992 15 1 0 -1.218421 2.143662 -0.184614 16 1 0 -2.192065 -0.261473 -0.794152 17 1 0 -1.209395 -2.143851 0.234593 18 1 0 0.407637 -1.192053 -1.468599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541751 0.000000 3 C 2.556657 1.541640 0.000000 4 C 2.770734 2.527321 1.528791 0.000000 5 C 2.527790 3.042264 2.527322 1.541641 0.000000 6 C 1.528853 2.527791 2.770720 2.556656 1.541750 7 H 1.096388 2.174740 3.045688 2.858350 2.719013 8 H 2.171823 1.094680 2.166229 3.424581 3.800416 9 H 3.044812 2.174609 1.096316 2.147994 2.717666 10 H 3.853007 3.481378 2.173043 1.093350 2.175687 11 H 3.424555 3.799698 3.025955 2.171609 1.094681 12 H 2.172988 3.481809 3.852968 3.459307 2.175806 13 H 3.027384 3.800391 3.424574 2.166230 1.094680 14 H 2.148069 2.719016 2.858316 3.045668 2.174738 15 H 1.093424 2.175809 3.459300 3.852980 3.481808 16 H 2.166254 1.094681 2.171607 3.025932 3.799674 17 H 3.459580 2.175686 1.093350 2.173043 3.481380 18 H 2.857476 2.717662 2.147992 1.096316 2.174610 6 7 8 9 10 6 C 0.000000 7 H 2.148068 0.000000 8 H 3.027407 3.028205 0.000000 9 H 2.857444 3.770571 2.350866 0.000000 10 H 3.459573 3.927484 4.286599 2.534085 0.000000 11 H 2.166252 3.771649 4.383883 2.842448 2.359508 12 H 1.093424 2.533321 3.929528 3.926754 4.307967 13 H 2.171820 2.844982 4.664286 3.770540 2.664594 14 H 1.096388 3.048375 2.845017 2.540495 3.811629 15 H 2.172988 1.752724 2.359316 3.810239 4.927434 16 H 3.424549 2.350381 1.753881 3.028345 3.927826 17 H 3.852995 3.811663 2.664575 1.752641 2.464158 18 H 3.044830 2.540552 3.770538 3.048213 1.752641 11 12 13 14 15 11 H 0.000000 12 H 2.665350 0.000000 13 H 1.753880 2.359321 0.000000 14 H 2.350389 1.752724 3.028210 0.000000 15 H 4.286366 2.464369 3.929509 2.533323 0.000000 16 H 4.663020 4.286362 4.383823 3.771651 2.665369 17 H 3.927845 4.927426 4.286595 3.927448 4.307968 18 H 3.028339 3.810271 2.350857 3.770570 3.926790 16 17 18 16 H 0.000000 17 H 2.359514 0.000000 18 H 2.842412 2.534083 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4110808 4.1772193 2.5524423 Standard basis: 6-311G(d,p) (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 180 basis functions, 288 primitive gaussians, 186 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 256.2806486485 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 256.2691560742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 18. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 -0.667127 1.218445 -0.373359 2 C 2 1.925 1.100 -1.520832 -0.000293 0.030201 3 C 3 1.925 1.100 -0.651263 -1.218367 0.400066 4 C 4 1.925 1.100 0.651430 -1.218287 -0.400055 5 C 5 1.925 1.100 1.520832 -0.000083 -0.030220 6 C 6 1.925 1.100 0.666961 1.218528 0.373367 7 H 7 1.443 1.100 -0.466748 1.193224 -1.450986 8 H 8 1.443 1.100 -2.159774 0.260355 0.879990 9 H 9 1.443 1.100 -0.407476 -1.192075 1.468610 10 H 10 1.443 1.100 1.209689 -2.143690 -0.234561 11 H 11 1.443 1.100 2.192131 -0.261160 0.794112 12 H 12 1.443 1.100 1.218128 2.143824 0.184639 13 H 13 1.443 1.100 2.159705 0.260659 -0.880030 14 H 14 1.443 1.100 0.466587 1.193258 1.450992 15 H 15 1.443 1.100 -1.218421 2.143662 -0.184614 16 H 16 1.443 1.100 -2.192065 -0.261473 -0.794152 17 H 17 1.443 1.100 -1.209395 -2.143851 0.234593 18 H 18 1.443 1.100 0.407637 -1.192053 -1.468599 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 180 RedAO= T NBF= 180 NBsUse= 180 1.00D-06 NBFU= 180 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00554 SCF Done: E(RwB97XD) = -235.860858309 A.U. after 9 cycles Convg = 0.2456D-08 -V/T = 2.0051 Range of M.O.s used for correlation: 1 180 NBasis= 180 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 180 NOA= 24 NOB= 24 NVA= 156 NVB= 156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.0165, EpsInf= 2.0352) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.57D-15 1.75D-09 XBig12= 2.37D+01 1.70D+00. AX will form 54 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 1 Test12= 6.57D-15 1.75D-09 XBig12= 1.10D+00 2.60D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 2 Test12= 6.57D-15 1.75D-09 XBig12= 2.12D-02 3.74D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 3 Test12= 6.57D-15 1.75D-09 XBig12= 8.50D-05 3.14D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 4 Test12= 6.57D-15 1.75D-09 XBig12= 5.23D-07 1.93D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 54 vectors produced by pass 5 Test12= 6.57D-15 1.75D-09 XBig12= 1.66D-09 5.85D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 32 vectors produced by pass 6 Test12= 6.57D-15 1.75D-09 XBig12= 6.81D-12 6.68D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 4 vectors produced by pass 7 Test12= 6.57D-15 1.75D-09 XBig12= 2.99D-14 3.76D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 8 Test12= 6.57D-15 1.75D-09 XBig12= 1.19D-16 2.54D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 361 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 74.03 Bohr**3. 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= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl=100127 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010410 0.000027334 -0.000042746 2 6 -0.000044591 0.000016002 0.000006987 3 6 -0.000012723 -0.000004293 0.000001794 4 6 0.000012685 -0.000004197 -0.000001873 5 6 0.000044427 0.000015971 -0.000006833 6 6 0.000010342 0.000027346 0.000042643 7 1 -0.000013770 -0.000001430 0.000061146 8 1 0.000033406 -0.000007560 -0.000039878 9 1 -0.000005285 -0.000003811 -0.000010555 10 1 -0.000003469 0.000008194 0.000002337 11 1 -0.000026003 0.000012768 -0.000038093 12 1 -0.000031033 -0.000047294 0.000013133 13 1 -0.000033263 -0.000007528 0.000039748 14 1 0.000013747 -0.000001402 -0.000061062 15 1 0.000031085 -0.000047376 -0.000013162 16 1 0.000026098 0.000012828 0.000038275 17 1 0.000003487 0.000008230 -0.000002359 18 1 0.000005271 -0.000003783 0.000010498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061146 RMS 0.000025633 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 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.12458 NET REACTION COORDINATE UP TO THIS POINT = 4.61633 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -235.852137 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00872 -4.61633 2 -0.00870 -4.49175 3 -0.00865 -4.36700 4 -0.00856 -4.24224 5 -0.00844 -4.11747 6 -0.00829 -3.99269 7 -0.00811 -3.86792 8 -0.00790 -3.74314 9 -0.00767 -3.61836 10 -0.00741 -3.49358 11 -0.00714 -3.36880 12 -0.00684 -3.24402 13 -0.00653 -3.11924 14 -0.00621 -2.99445 15 -0.00587 -2.86967 16 -0.00553 -2.74489 17 -0.00518 -2.62011 18 -0.00482 -2.49533 19 -0.00446 -2.37055 20 -0.00410 -2.24577 21 -0.00374 -2.12099 22 -0.00339 -1.99621 23 -0.00305 -1.87144 24 -0.00271 -1.74666 25 -0.00238 -1.62188 26 -0.00207 -1.49710 27 -0.00177 -1.37233 28 -0.00148 -1.24755 29 -0.00122 -1.12278 30 -0.00098 -0.99801 31 -0.00076 -0.87324 32 -0.00056 -0.74847 33 -0.00040 -0.62370 34 -0.00026 -0.49895 35 -0.00015 -0.37420 36 -0.00007 -0.24947 37 -0.00002 -0.12481 38 0.00000 0.00000 39 -0.00002 0.12481 40 -0.00007 0.24947 41 -0.00015 0.37420 42 -0.00027 0.49895 43 -0.00042 0.62371 44 -0.00061 0.74847 45 -0.00083 0.87324 46 -0.00109 0.99801 47 -0.00137 1.12278 48 -0.00169 1.24756 49 -0.00204 1.37233 50 -0.00241 1.49711 51 -0.00282 1.62189 52 -0.00325 1.74667 53 -0.00370 1.87145 54 -0.00418 1.99623 55 -0.00468 2.12100 56 -0.00519 2.24579 57 -0.00572 2.37057 58 -0.00627 2.49535 59 -0.00683 2.62013 60 -0.00739 2.74491 61 -0.00797 2.86969 62 -0.00855 2.99447 63 -0.00913 3.11925 64 -0.00971 3.24404 65 -0.01029 3.36882 66 -0.01087 3.49360 67 -0.01143 3.61838 68 -0.01199 3.74316 69 -0.01254 3.86795 70 -0.01308 3.99273 71 -0.01360 4.11751 72 -0.01410 4.24229 73 -0.01459 4.36708 74 -0.01505 4.49186 75 -0.01549 4.61664 76 -0.01591 4.74142 77 -0.01630 4.86621 78 -0.01667 4.99099 79 -0.01701 5.11577 80 -0.01732 5.24055 81 -0.01761 5.36533 82 -0.01786 5.49011 83 -0.01808 5.61489 84 -0.01827 5.73967 85 -0.01842 5.86445 86 -0.01855 5.98922 87 -0.01864 6.11400 88 -0.01870 6.23877 89 -0.01872 6.36357 -------------------------------------------------------------------------- Total number of points: 88 Total number of gradient calculations: 89 Total number of Hessian calculations: 89 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667127 1.218445 -0.373359 2 6 0 -1.520832 -0.000293 0.030201 3 6 0 -0.651263 -1.218367 0.400066 4 6 0 0.651430 -1.218287 -0.400055 5 6 0 1.520832 -0.000083 -0.030220 6 6 0 0.666961 1.218528 0.373367 7 1 0 -0.466748 1.193224 -1.450986 8 1 0 -2.159774 0.260355 0.879990 9 1 0 -0.407476 -1.192075 1.468610 10 1 0 1.209689 -2.143690 -0.234561 11 1 0 2.192131 -0.261160 0.794112 12 1 0 1.218128 2.143824 0.184639 13 1 0 2.159705 0.260659 -0.880030 14 1 0 0.466587 1.193258 1.450992 15 1 0 -1.218421 2.143662 -0.184614 16 1 0 -2.192065 -0.261473 -0.794152 17 1 0 -1.209395 -2.143851 0.234593 18 1 0 0.407637 -1.192053 -1.468599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541751 0.000000 3 C 2.556657 1.541640 0.000000 4 C 2.770734 2.527321 1.528791 0.000000 5 C 2.527790 3.042264 2.527322 1.541641 0.000000 6 C 1.528853 2.527791 2.770720 2.556656 1.541750 7 H 1.096388 2.174740 3.045688 2.858350 2.719013 8 H 2.171823 1.094680 2.166229 3.424581 3.800416 9 H 3.044812 2.174609 1.096316 2.147994 2.717666 10 H 3.853007 3.481378 2.173043 1.093350 2.175687 11 H 3.424555 3.799698 3.025955 2.171609 1.094681 12 H 2.172988 3.481809 3.852968 3.459307 2.175806 13 H 3.027384 3.800391 3.424574 2.166230 1.094680 14 H 2.148069 2.719016 2.858316 3.045668 2.174738 15 H 1.093424 2.175809 3.459300 3.852980 3.481808 16 H 2.166254 1.094681 2.171607 3.025932 3.799674 17 H 3.459580 2.175686 1.093350 2.173043 3.481380 18 H 2.857476 2.717662 2.147992 1.096316 2.174610 6 7 8 9 10 6 C 0.000000 7 H 2.148068 0.000000 8 H 3.027407 3.028205 0.000000 9 H 2.857444 3.770571 2.350866 0.000000 10 H 3.459573 3.927484 4.286599 2.534085 0.000000 11 H 2.166252 3.771649 4.383883 2.842448 2.359508 12 H 1.093424 2.533321 3.929528 3.926754 4.307967 13 H 2.171820 2.844982 4.664286 3.770540 2.664594 14 H 1.096388 3.048375 2.845017 2.540495 3.811629 15 H 2.172988 1.752724 2.359316 3.810239 4.927434 16 H 3.424549 2.350381 1.753881 3.028345 3.927826 17 H 3.852995 3.811663 2.664575 1.752641 2.464158 18 H 3.044830 2.540552 3.770538 3.048213 1.752641 11 12 13 14 15 11 H 0.000000 12 H 2.665350 0.000000 13 H 1.753880 2.359321 0.000000 14 H 2.350389 1.752724 3.028210 0.000000 15 H 4.286366 2.464369 3.929509 2.533323 0.000000 16 H 4.663020 4.286362 4.383823 3.771651 2.665369 17 H 3.927845 4.927426 4.286595 3.927448 4.307968 18 H 3.028339 3.810271 2.350857 3.770570 3.926790 16 17 18 16 H 0.000000 17 H 2.359514 0.000000 18 H 2.842412 2.534083 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4110808 4.1772193 2.5524423 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.27067 -10.27065 -10.27043 -10.27033 -10.27019 Alpha occ. eigenvalues -- -10.27015 -0.92724 -0.83293 -0.83195 -0.70794 Alpha occ. eigenvalues -- -0.69848 -0.61304 -0.57113 -0.56636 -0.51799 Alpha occ. eigenvalues -- -0.48309 -0.45751 -0.44957 -0.44661 -0.43807 Alpha occ. eigenvalues -- -0.42885 -0.37615 -0.37521 -0.37427 Alpha virt. eigenvalues -- 0.11426 0.13633 0.15220 0.16155 0.17670 Alpha virt. eigenvalues -- 0.18309 0.19253 0.19268 0.21539 0.22725 Alpha virt. eigenvalues -- 0.23237 0.24711 0.27378 0.27852 0.30938 Alpha virt. eigenvalues -- 0.33135 0.35413 0.37749 0.39980 0.40451 Alpha virt. eigenvalues -- 0.42414 0.43506 0.44731 0.44779 0.45475 Alpha virt. eigenvalues -- 0.51940 0.53691 0.55113 0.61864 0.63107 Alpha virt. eigenvalues -- 0.63112 0.63327 0.65614 0.66445 0.67065 Alpha virt. eigenvalues -- 0.68021 0.68022 0.69537 0.69673 0.69893 Alpha virt. eigenvalues -- 0.71110 0.71128 0.73031 0.73204 0.74708 Alpha virt. eigenvalues -- 0.74765 0.82691 0.86249 0.88242 0.97136 Alpha virt. eigenvalues -- 0.97381 0.97746 1.03476 1.17523 1.20131 Alpha virt. eigenvalues -- 1.23567 1.29654 1.30474 1.32653 1.39862 Alpha virt. eigenvalues -- 1.40038 1.43677 1.48739 1.51903 1.54759 Alpha virt. eigenvalues -- 1.55412 1.56482 1.58796 1.59698 1.63255 Alpha virt. eigenvalues -- 1.63998 1.66655 1.67275 1.71962 1.72048 Alpha virt. eigenvalues -- 1.72437 1.73575 1.74491 1.77403 1.80445 Alpha virt. eigenvalues -- 1.80466 1.82095 1.82942 1.84681 1.85078 Alpha virt. eigenvalues -- 1.85278 1.86360 1.92149 1.92772 1.95062 Alpha virt. eigenvalues -- 2.03887 2.05548 2.05575 2.07755 2.15109 Alpha virt. eigenvalues -- 2.18526 2.21534 2.25621 2.27611 2.28850 Alpha virt. eigenvalues -- 2.29077 2.30667 2.35672 2.37663 2.40655 Alpha virt. eigenvalues -- 2.44642 2.44922 2.47764 2.48976 2.52892 Alpha virt. eigenvalues -- 2.53415 2.56632 2.56857 2.57976 2.59023 Alpha virt. eigenvalues -- 2.67517 2.74421 2.74947 2.75805 2.78517 Alpha virt. eigenvalues -- 2.78717 2.81089 2.81366 2.83458 2.87952 Alpha virt. eigenvalues -- 2.90524 2.92464 2.92503 2.93046 2.94320 Alpha virt. eigenvalues -- 2.97814 3.00472 3.03866 3.15976 3.27688 Alpha virt. eigenvalues -- 3.35516 3.46297 3.47467 3.71984 3.76671 Alpha virt. eigenvalues -- 3.89236 3.96395 4.03236 4.09500 4.13272 Alpha virt. eigenvalues -- 4.24324 4.26358 4.39713 4.39807 4.56598 Alpha virt. eigenvalues -- 23.96728 23.98342 23.98848 24.02260 24.09392 Alpha virt. eigenvalues -- 24.10142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999049 0.356908 -0.065847 -0.009476 -0.069744 0.364006 2 C 0.356908 4.964534 0.357025 -0.069771 -0.014968 -0.069743 3 C -0.065847 0.357025 4.998937 0.363973 -0.069770 -0.009476 4 C -0.009476 -0.069771 0.363973 4.998937 0.357024 -0.065847 5 C -0.069744 -0.014968 -0.069770 0.357024 4.964533 0.356910 6 C 0.364006 -0.069743 -0.009476 -0.065847 0.356910 4.999048 7 H 0.410233 -0.037901 -0.001432 0.000629 -0.003958 -0.048415 8 H -0.034100 0.410802 -0.038801 0.007171 -0.000249 -0.002084 9 H -0.001452 -0.037902 0.410248 -0.048448 -0.003967 0.000622 10 H -0.000270 0.006765 -0.027729 0.412317 -0.031759 0.006335 11 H 0.007164 -0.000245 -0.002110 -0.034124 0.410820 -0.038827 12 H -0.027730 0.006764 -0.000270 0.006326 -0.031756 0.412290 13 H -0.002085 -0.000249 0.007171 -0.038802 0.410803 -0.034100 14 H -0.048414 -0.003958 0.000629 -0.001433 -0.037901 0.410232 15 H 0.412290 -0.031756 0.006326 -0.000270 0.006764 -0.027730 16 H -0.038827 0.410821 -0.034125 -0.002111 -0.000245 0.007164 17 H 0.006335 -0.031759 0.412317 -0.027729 0.006765 -0.000270 18 H 0.000622 -0.003966 -0.048448 0.410248 -0.037902 -0.001451 7 8 9 10 11 12 1 C 0.410233 -0.034100 -0.001452 -0.000270 0.007164 -0.027730 2 C -0.037901 0.410802 -0.037902 0.006765 -0.000245 0.006764 3 C -0.001432 -0.038801 0.410248 -0.027729 -0.002110 -0.000270 4 C 0.000629 0.007171 -0.048448 0.412317 -0.034124 0.006326 5 C -0.003958 -0.000249 -0.003967 -0.031759 0.410820 -0.031756 6 C -0.048415 -0.002084 0.000622 0.006335 -0.038827 0.412290 7 H 0.590027 0.007737 -0.000555 -0.000090 -0.000061 -0.005012 8 H 0.007737 0.575558 -0.010774 -0.000368 0.000074 -0.000291 9 H -0.000555 -0.010774 0.590036 -0.004989 0.003630 -0.000090 10 H -0.000090 -0.000368 -0.004989 0.561660 -0.011241 -0.000252 11 H -0.000061 0.000074 0.003630 -0.011241 0.575575 0.001202 12 H -0.005012 -0.000291 -0.000090 -0.000252 0.001202 0.561681 13 H 0.003618 0.000071 -0.000058 0.001184 -0.028964 -0.011252 14 H 0.009227 0.003618 -0.001626 -0.000187 -0.010795 -0.030693 15 H -0.030693 -0.011252 -0.000185 0.000063 -0.000368 -0.004789 16 H -0.010796 -0.028964 0.007744 -0.000290 0.000070 -0.000368 17 H -0.000187 0.001183 -0.030697 -0.004804 -0.000290 0.000063 18 H -0.001626 -0.000058 0.009226 -0.030697 0.007744 -0.000185 13 14 15 16 17 18 1 C -0.002085 -0.048414 0.412290 -0.038827 0.006335 0.000622 2 C -0.000249 -0.003958 -0.031756 0.410821 -0.031759 -0.003966 3 C 0.007171 0.000629 0.006326 -0.034125 0.412317 -0.048448 4 C -0.038802 -0.001433 -0.000270 -0.002111 -0.027729 0.410248 5 C 0.410803 -0.037901 0.006764 -0.000245 0.006765 -0.037902 6 C -0.034100 0.410232 -0.027730 0.007164 -0.000270 -0.001451 7 H 0.003618 0.009227 -0.030693 -0.010796 -0.000187 -0.001626 8 H 0.000071 0.003618 -0.011252 -0.028964 0.001183 -0.000058 9 H -0.000058 -0.001626 -0.000185 0.007744 -0.030697 0.009226 10 H 0.001184 -0.000187 0.000063 -0.000290 -0.004804 -0.030697 11 H -0.028964 -0.010795 -0.000368 0.000070 -0.000290 0.007744 12 H -0.011252 -0.030693 -0.004789 -0.000368 0.000063 -0.000185 13 H 0.575559 0.007737 -0.000291 0.000074 -0.000368 -0.010774 14 H 0.007737 0.590027 -0.005012 -0.000061 -0.000090 -0.000555 15 H -0.000291 -0.005012 0.561681 0.001202 -0.000252 -0.000090 16 H 0.000074 -0.000061 0.001202 0.575575 -0.011241 0.003630 17 H -0.000368 -0.000090 -0.000252 -0.011241 0.561660 -0.004989 18 H -0.010774 -0.000555 -0.000090 0.003630 -0.004989 0.590036 Mulliken atomic charges: 1 1 C -0.258661 2 C -0.211402 3 C -0.258618 4 C -0.258615 5 C -0.211402 6 C -0.258663 7 H 0.119254 8 H 0.120727 9 H 0.119237 10 H 0.124353 11 H 0.120747 12 H 0.124362 13 H 0.120727 14 H 0.119254 15 H 0.124362 16 H 0.120747 17 H 0.124353 18 H 0.119237 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015046 2 C 0.030073 3 C -0.015027 4 C -0.015025 5 C 0.030073 6 C -0.015048 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.100148 2 C 0.113788 3 C 0.100029 4 C 0.100028 5 C 0.113788 6 C 0.100152 7 H -0.050537 8 H -0.056011 9 H -0.050533 10 H -0.050423 11 H -0.055973 12 H -0.050489 13 H -0.056011 14 H -0.050537 15 H -0.050489 16 H -0.055973 17 H -0.050423 18 H -0.050533 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000879 2 C 0.001804 3 C -0.000927 4 C -0.000927 5 C 0.001804 6 C -0.000874 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 585.3372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4590 YY= -40.1190 ZZ= -39.6641 XY= 0.0000 XZ= 0.0153 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3783 YY= -0.0383 ZZ= 0.4166 XY= 0.0000 XZ= 0.0153 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0049 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0570 XXZ= 0.0003 XZZ= 0.0000 YZZ= 0.0567 YYZ= -0.0002 XYZ= -1.4077 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -366.1018 YYYY= -335.1548 ZZZZ= -112.0323 XXXY= -0.0016 XXXZ= 2.6460 YYYX= -0.0003 YYYZ= 0.0002 ZZZX= 2.4080 ZZZY= 0.0003 XXYY= -113.8646 XXZZ= -77.5520 YYZZ= -79.2256 XXYZ= 0.0001 YYXZ= 0.6835 ZZXY= 0.0002 N-N= 2.562691560742D+02 E-N=-1.058488563951D+03 KE= 2.346559293429D+02 Exact polarizability: 76.687 0.000 75.734 -0.137 0.000 69.672 Approx polarizability: 69.060 0.000 68.657 0.019 0.000 70.050 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010410 0.000027334 -0.000042746 2 6 -0.000044591 0.000016002 0.000006987 3 6 -0.000012723 -0.000004293 0.000001794 4 6 0.000012685 -0.000004197 -0.000001873 5 6 0.000044427 0.000015971 -0.000006833 6 6 0.000010342 0.000027346 0.000042643 7 1 -0.000013770 -0.000001430 0.000061146 8 1 0.000033406 -0.000007560 -0.000039878 9 1 -0.000005285 -0.000003811 -0.000010555 10 1 -0.000003469 0.000008194 0.000002337 11 1 -0.000026003 0.000012768 -0.000038093 12 1 -0.000031033 -0.000047294 0.000013133 13 1 -0.000033263 -0.000007528 0.000039748 14 1 0.000013747 -0.000001402 -0.000061062 15 1 0.000031085 -0.000047376 -0.000013162 16 1 0.000026098 0.000012828 0.000038275 17 1 0.000003487 0.000008230 -0.000002359 18 1 0.000005271 -0.000003783 0.000010498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061146 RMS 0.000025633 This type of calculation cannot be archived. KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 4 days 1 hours 13 minutes 59.2 seconds. File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 11 23:05:14 2012.