Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/rzepa/run/64833/Gau-14945.inp -scrdir=/home/rzepa/run/64833/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 14946. 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 29-Oct-2012 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=41400MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2848218.cx1b/rwf ---------------------------------------------------------------------- # irc(calcall,maxpoints=150,maxcycle=40,tight,cartesian,stepsize=15,lq a) wb97xd/6-31g(d,p) # scrf=(cpcm,solvent=ethanol) integral=grid=ultra fine ---------------------------------------------------------------------- 1/6=40,7=10,10=4,14=-1,18=10,26=3,38=1,39=15,42=150,44=1,45=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=2,72=4,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 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=15,42=150,44=1,45=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=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=2,72=4,74=-58,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5,53=4/2; 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=15,42=150,44=1,45=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 2.02333 1.03308 -0.25792 C 1.83486 0.36918 0.88614 C 2.19446 -1.13491 0.92985 C 3.45718 -1.3298 0.26551 C 3.74924 -0.63835 -0.96187 C 2.64689 0.30084 -1.4292 H 4.70847 -0.12039 -0.77355 H 4.05573 -1.40284 -1.69728 H 3.05372 1.00486 -2.15754 H 1.8722 -0.27655 -1.94875 C 1.27702 0.88323 2.178 H 1.95457 0.65439 3.00747 H 1.12112 1.96115 2.15023 H 0.3143 0.40778 2.38449 C 1.63657 2.45927 -0.51202 H 1.00175 2.5109 -1.40286 H 1.07961 2.9014 0.31242 H 2.5266 3.06606 -0.71336 H 2.16596 -1.56962 1.92808 H 1.452 -1.67291 0.30607 H 4.21922 -1.98204 0.69049 C -1.47889 -1.04796 -0.16359 F -2.2729 -2.04243 -0.56621 F -0.45342 -0.97042 -1.02597 F -0.97517 -1.38402 1.03313 S -2.40511 0.54668 -0.07583 O -3.50918 0.23131 0.84182 O -2.80031 0.77209 -1.47351 O -1.41226 1.49352 0.45039 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 = 0.150 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 2.023327 1.033077 -0.257922 2 6 0 1.834860 0.369181 0.886137 3 6 0 2.194464 -1.134914 0.929854 4 6 0 3.457178 -1.329799 0.265509 5 6 0 3.749238 -0.638352 -0.961867 6 6 0 2.646887 0.300838 -1.429204 7 1 0 4.708468 -0.120390 -0.773548 8 1 0 4.055730 -1.402843 -1.697281 9 1 0 3.053725 1.004860 -2.157537 10 1 0 1.872196 -0.276555 -1.948749 11 6 0 1.277018 0.883226 2.178003 12 1 0 1.954568 0.654387 3.007472 13 1 0 1.121124 1.961146 2.150228 14 1 0 0.314296 0.407778 2.384495 15 6 0 1.636573 2.459268 -0.512022 16 1 0 1.001753 2.510901 -1.402864 17 1 0 1.079608 2.901401 0.312420 18 1 0 2.526597 3.066055 -0.713361 19 1 0 2.165965 -1.569616 1.928076 20 1 0 1.452001 -1.672906 0.306070 21 1 0 4.219224 -1.982039 0.690493 22 6 0 -1.478890 -1.047955 -0.163592 23 9 0 -2.272905 -2.042431 -0.566213 24 9 0 -0.453419 -0.970419 -1.025973 25 9 0 -0.975171 -1.384023 1.033128 26 16 0 -2.405106 0.546683 -0.075832 27 8 0 -3.509177 0.231314 0.841823 28 8 0 -2.800314 0.772087 -1.473514 29 8 0 -1.412263 1.493515 0.450387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336095 0.000000 3 C 2.477960 1.547103 0.000000 4 C 2.813022 2.429738 1.440062 0.000000 5 C 2.503594 2.845186 2.498500 1.438697 0.000000 6 C 1.515554 2.454560 2.798432 2.487489 1.521730 7 H 2.967547 3.354378 3.201726 2.026829 1.106287 8 H 3.483694 3.840101 3.230779 2.053325 1.104182 9 H 2.161262 3.339711 3.853433 3.388888 2.147909 10 H 2.144032 2.907739 3.021091 2.919663 2.151307 11 C 2.552091 1.498116 2.544106 3.648043 4.276197 12 H 3.287998 2.143767 2.752389 3.703133 4.543971 13 H 2.733948 2.154460 3.496707 4.454170 4.832133 14 H 3.208451 2.135107 2.833887 4.169770 4.908294 15 C 1.499388 2.522425 3.912594 4.275065 3.776369 16 H 2.130368 3.243541 4.489554 4.854231 4.202493 17 H 2.169454 2.704015 4.232726 4.853668 4.613089 18 H 2.143293 3.210923 4.523119 4.598663 3.908867 19 H 3.401903 2.225803 1.089140 2.118696 3.424292 20 H 2.822561 2.157123 1.108960 2.034724 2.820508 21 H 3.848686 3.354356 2.207843 1.089378 2.180981 22 C 4.074939 3.753818 3.833630 4.962694 5.304559 23 F 5.292580 4.979852 4.797832 5.833820 6.196304 24 F 3.276915 3.269084 3.295997 4.133986 4.216242 25 F 4.062041 3.315359 3.181086 4.498655 5.182285 26 S 4.458784 4.351345 4.999521 6.164744 6.329717 27 O 5.697444 5.345999 5.865650 7.162354 7.529555 28 O 4.981294 5.216812 5.861794 6.826296 6.719207 29 O 3.537936 3.463787 4.488542 5.631762 5.760244 6 7 8 9 10 6 C 0.000000 7 H 2.203959 0.000000 8 H 2.226934 1.709980 0.000000 9 H 1.091619 2.433061 2.648185 0.000000 10 H 1.097021 3.074073 2.469734 1.755456 0.000000 11 C 3.902264 4.636135 5.288212 4.687045 4.327750 12 H 4.504265 4.741345 5.548133 5.292286 5.043567 13 H 4.230474 5.074475 5.893357 4.817288 4.730013 14 H 4.471769 5.436998 5.825597 5.337699 4.655359 15 C 2.553581 4.019897 4.708828 2.613684 3.099101 16 H 2.755274 4.589060 4.973012 2.654860 2.970786 17 H 3.500364 4.845532 5.605598 3.687098 3.980011 18 H 2.858903 3.862333 4.824666 2.571387 3.623184 19 H 3.873140 3.982882 4.091728 4.910018 4.097326 20 H 2.886970 3.765695 3.296325 3.975590 2.685251 21 H 3.489541 2.418370 2.462451 4.288500 3.922094 22 C 4.521399 6.286161 5.754144 5.360454 3.874484 23 F 5.517247 7.244087 6.460651 6.339659 4.712917 24 F 3.374994 5.237493 4.579309 4.181174 2.596430 25 F 4.692669 6.096277 5.724112 5.667373 4.269143 26 S 5.235903 7.178769 6.940616 5.860226 4.741397 27 O 6.561975 8.382291 8.145265 7.257149 6.083124 28 O 5.467726 7.593962 7.196230 5.898461 4.812260 29 O 4.629475 6.447174 6.549834 5.194719 4.435840 11 12 13 14 15 11 C 0.000000 12 H 1.095199 0.000000 13 H 1.089489 1.771190 0.000000 14 H 1.093400 1.771838 1.766014 0.000000 15 C 3.138379 3.968067 2.757061 3.787722 0.000000 16 H 3.943058 4.879094 3.597352 4.386320 1.095108 17 H 2.755431 3.616343 2.064786 3.331269 1.088759 18 H 3.832255 4.470790 3.375844 4.642998 1.095843 19 H 2.620901 2.481123 3.688810 2.747195 4.739856 20 H 3.173101 3.600894 4.088610 3.153327 4.216421 21 H 4.367953 4.177057 5.222812 4.881530 5.276490 22 C 4.099703 4.974159 4.600927 3.439102 4.704054 23 F 5.356505 6.157563 5.909916 4.626425 5.962570 24 F 4.086058 4.970621 4.600164 3.757673 4.049069 25 F 3.394630 4.078789 4.102746 2.588333 4.896895 26 S 4.330251 5.340891 4.403447 3.669830 4.492595 27 O 5.011789 5.892498 5.113113 4.126732 5.768484 28 O 5.474538 6.534676 5.470196 4.971694 4.843244 29 O 3.254127 4.310264 3.086453 2.810802 3.339807 16 17 18 19 20 16 H 0.000000 17 H 1.760895 0.000000 18 H 1.763168 1.781324 0.000000 19 H 5.394549 4.876526 5.347587 0.000000 20 H 4.541742 4.589445 4.965054 1.775194 0.000000 21 H 5.909381 5.817914 5.506274 2.432607 2.810849 22 C 4.511634 4.729685 5.768124 4.234640 3.033360 23 F 5.670643 6.037616 7.010956 5.113570 3.843481 24 F 3.791986 4.374066 5.027061 3.993321 2.428673 25 F 5.001272 4.806912 5.925859 3.271408 2.550143 26 S 4.150404 4.223585 5.574529 5.421167 4.466508 27 O 5.530246 5.335408 6.847257 6.052316 5.341009 28 O 4.181408 4.772560 5.849453 6.458971 5.217958 29 O 3.208907 2.865414 4.397933 4.936603 4.272126 21 22 23 24 25 21 H 0.000000 22 C 5.836993 0.000000 23 F 6.612919 1.334745 0.000000 24 F 5.079688 1.342127 2.161277 0.000000 25 F 5.239921 1.341199 2.162292 2.164068 0.000000 26 S 7.131861 1.846198 2.638458 2.648291 2.646154 27 O 8.040524 2.601817 2.946328 3.777629 3.011162 28 O 7.844874 2.602807 3.003808 2.957116 3.776666 29 O 6.621993 2.615431 3.778504 3.028199 2.968310 26 27 28 29 26 S 0.000000 27 O 1.469871 0.000000 28 O 1.469867 2.481070 0.000000 29 O 1.469399 2.478592 2.479624 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7974091 0.3121886 0.2888994 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1432.3558955624 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1432.3332581380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00610 SCF Done: E(RwB97XD) = -1273.79209332 A.U. after 15 cycles Convg = 0.6819D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.39D+01 3.39D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.49D+00 3.63D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.60D-01 5.75D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.21D-03 9.58D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.07D-05 1.01D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.19D-07 5.69D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 79 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.37D-09 4.68D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.90D-12 3.37D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.96D-14 2.83D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.99D-16 2.01D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 623 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 148.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.26256 -24.86972 -24.86933 -24.86550 -19.24181 Alpha occ. eigenvalues -- -19.24131 -19.24118 -10.54828 -10.45280 -10.35557 Alpha occ. eigenvalues -- -10.35086 -10.33069 -10.32334 -10.32027 -10.29622 Alpha occ. eigenvalues -- -10.29365 -8.24212 -6.19189 -6.19161 -6.19160 Alpha occ. eigenvalues -- -1.42531 -1.33468 -1.33395 -1.21252 -1.07332 Alpha occ. eigenvalues -- -1.07314 -1.01130 -0.91667 -0.89963 -0.82603 Alpha occ. eigenvalues -- -0.82260 -0.80147 -0.74292 -0.72925 -0.70442 Alpha occ. eigenvalues -- -0.68817 -0.68618 -0.63321 -0.62398 -0.60521 Alpha occ. eigenvalues -- -0.59110 -0.57875 -0.56296 -0.56272 -0.53765 Alpha occ. eigenvalues -- -0.53669 -0.53623 -0.52994 -0.52237 -0.51987 Alpha occ. eigenvalues -- -0.51802 -0.51357 -0.50651 -0.50245 -0.49171 Alpha occ. eigenvalues -- -0.47864 -0.46620 -0.45875 -0.44413 -0.42066 Alpha occ. eigenvalues -- -0.41584 -0.41534 -0.37984 -0.37848 -0.36917 Alpha occ. eigenvalues -- -0.33272 -0.32256 Alpha virt. eigenvalues -- -0.08135 0.08370 0.14625 0.16835 0.18022 Alpha virt. eigenvalues -- 0.19445 0.19539 0.19732 0.20125 0.20494 Alpha virt. eigenvalues -- 0.21135 0.21908 0.22843 0.23588 0.23920 Alpha virt. eigenvalues -- 0.25086 0.25744 0.26301 0.27197 0.28351 Alpha virt. eigenvalues -- 0.30003 0.31155 0.31320 0.32884 0.33989 Alpha virt. eigenvalues -- 0.34276 0.36075 0.40514 0.40785 0.42859 Alpha virt. eigenvalues -- 0.44135 0.48953 0.50294 0.52996 0.55008 Alpha virt. eigenvalues -- 0.56308 0.58180 0.58403 0.59205 0.61021 Alpha virt. eigenvalues -- 0.62068 0.62584 0.63665 0.64539 0.65620 Alpha virt. eigenvalues -- 0.67144 0.69831 0.71338 0.72476 0.73749 Alpha virt. eigenvalues -- 0.75775 0.76231 0.79362 0.80215 0.80876 Alpha virt. eigenvalues -- 0.81541 0.83962 0.85820 0.86527 0.87309 Alpha virt. eigenvalues -- 0.87805 0.89077 0.90730 0.91369 0.92067 Alpha virt. eigenvalues -- 0.93412 0.94942 0.95607 0.96008 0.97114 Alpha virt. eigenvalues -- 0.98408 0.99054 1.00271 1.00464 1.02059 Alpha virt. eigenvalues -- 1.03509 1.05372 1.05871 1.06538 1.07720 Alpha virt. eigenvalues -- 1.08990 1.10954 1.12179 1.13950 1.15326 Alpha virt. eigenvalues -- 1.15643 1.17446 1.18980 1.22593 1.23359 Alpha virt. eigenvalues -- 1.24515 1.27032 1.28171 1.28845 1.29650 Alpha virt. eigenvalues -- 1.32873 1.34676 1.35241 1.36169 1.41242 Alpha virt. eigenvalues -- 1.42869 1.44213 1.44683 1.45567 1.46831 Alpha virt. eigenvalues -- 1.49701 1.51455 1.52665 1.53616 1.55290 Alpha virt. eigenvalues -- 1.58588 1.59717 1.60351 1.69033 1.69956 Alpha virt. eigenvalues -- 1.72618 1.73342 1.75334 1.76537 1.77643 Alpha virt. eigenvalues -- 1.79983 1.81248 1.84706 1.85324 1.86191 Alpha virt. eigenvalues -- 1.87304 1.87409 1.87824 1.88615 1.89908 Alpha virt. eigenvalues -- 1.91066 1.91504 1.91953 1.92267 1.93266 Alpha virt. eigenvalues -- 1.93673 1.94681 1.95104 1.97032 1.98445 Alpha virt. eigenvalues -- 2.01029 2.02812 2.04060 2.04808 2.05404 Alpha virt. eigenvalues -- 2.05803 2.06588 2.08812 2.09145 2.11181 Alpha virt. eigenvalues -- 2.12518 2.13236 2.13738 2.14295 2.15459 Alpha virt. eigenvalues -- 2.16552 2.19892 2.20747 2.21908 2.23034 Alpha virt. eigenvalues -- 2.24810 2.25705 2.26140 2.27427 2.28021 Alpha virt. eigenvalues -- 2.30377 2.31936 2.35479 2.36552 2.37443 Alpha virt. eigenvalues -- 2.38013 2.38891 2.40300 2.42326 2.45049 Alpha virt. eigenvalues -- 2.45102 2.46061 2.48037 2.50240 2.51669 Alpha virt. eigenvalues -- 2.53845 2.55147 2.55787 2.58296 2.62306 Alpha virt. eigenvalues -- 2.64654 2.65438 2.71551 2.75813 2.76942 Alpha virt. eigenvalues -- 2.77837 2.80265 2.81210 2.82081 2.82649 Alpha virt. eigenvalues -- 2.84206 2.85060 2.86470 2.87929 2.91686 Alpha virt. eigenvalues -- 2.92064 2.94122 2.94543 2.96097 2.97738 Alpha virt. eigenvalues -- 2.99015 3.02194 3.07107 3.12224 3.13128 Alpha virt. eigenvalues -- 3.17218 3.20017 3.24849 3.30076 3.31058 Alpha virt. eigenvalues -- 3.32374 3.35074 3.39416 3.44396 3.51996 Alpha virt. eigenvalues -- 3.52400 3.54086 3.55387 3.56768 3.58140 Alpha virt. eigenvalues -- 3.61335 3.90356 3.91458 4.03113 4.16705 Alpha virt. eigenvalues -- 4.24547 4.30632 4.40317 4.47993 4.53183 Alpha virt. eigenvalues -- 4.58761 4.59880 4.71049 4.76905 4.80026 Alpha virt. eigenvalues -- 4.86953 5.32176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.807431 0.693474 -0.061631 -0.014564 -0.038169 0.350954 2 C 0.693474 4.896005 0.301097 -0.014511 -0.020008 -0.057315 3 C -0.061631 0.301097 5.158365 0.361127 -0.053738 -0.015268 4 C -0.014564 -0.014511 0.361127 4.916837 0.374572 -0.052268 5 C -0.038169 -0.020008 -0.053738 0.374572 5.102657 0.334023 6 C 0.350954 -0.057315 -0.015268 -0.052268 0.334023 5.068706 7 H -0.000939 -0.000357 0.002040 -0.025531 0.366896 -0.027752 8 H 0.002943 0.001103 0.000728 -0.023562 0.359340 -0.022844 9 H -0.035829 0.003453 0.000174 0.004199 -0.030025 0.397561 10 H -0.028721 -0.006507 0.001847 -0.004845 -0.032804 0.379388 11 C -0.033013 0.372068 -0.055580 0.001513 0.000195 0.005410 12 H 0.001892 -0.032355 -0.004001 -0.000457 0.000004 -0.000095 13 H -0.007884 -0.030941 0.004588 -0.000071 -0.000010 0.000075 14 H -0.001576 -0.032449 -0.001932 0.000292 -0.000012 -0.000208 15 C 0.372405 -0.035754 0.005094 0.000248 0.003356 -0.057582 16 H -0.032234 0.000161 -0.000212 0.000003 0.000182 -0.003455 17 H -0.029935 -0.005689 0.000027 -0.000004 -0.000156 0.004319 18 H -0.033431 -0.000693 -0.000070 -0.000034 -0.000098 -0.002060 19 H 0.003182 -0.031649 0.393563 -0.029871 0.004095 0.000098 20 H -0.007344 -0.030539 0.350931 -0.028143 -0.005064 0.000721 21 H 0.000390 0.002724 -0.027048 0.375178 -0.032406 0.002738 22 C 0.000363 0.000957 -0.000638 0.000023 -0.000002 0.000031 23 F 0.000001 0.000003 0.000006 0.000000 0.000000 -0.000001 24 F 0.001340 0.001240 -0.003948 -0.000051 0.000024 -0.002197 25 F -0.000277 0.001282 0.001030 0.000181 -0.000002 0.000001 26 S 0.000122 -0.000005 0.000011 -0.000002 0.000000 -0.000054 27 O 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 28 O -0.000003 -0.000003 0.000000 0.000000 0.000000 0.000001 29 O 0.000666 -0.000828 -0.000143 0.000000 0.000000 -0.000060 7 8 9 10 11 12 1 C -0.000939 0.002943 -0.035829 -0.028721 -0.033013 0.001892 2 C -0.000357 0.001103 0.003453 -0.006507 0.372068 -0.032355 3 C 0.002040 0.000728 0.000174 0.001847 -0.055580 -0.004001 4 C -0.025531 -0.023562 0.004199 -0.004845 0.001513 -0.000457 5 C 0.366896 0.359340 -0.030025 -0.032804 0.000195 0.000004 6 C -0.027752 -0.022844 0.397561 0.379388 0.005410 -0.000095 7 H 0.442733 -0.011490 -0.004793 0.002861 0.000033 0.000001 8 H -0.011490 0.441370 -0.001354 -0.001373 -0.000002 -0.000002 9 H -0.004793 -0.001354 0.519889 -0.024625 -0.000089 0.000005 10 H 0.002861 -0.001373 -0.024625 0.522105 -0.000094 -0.000008 11 C 0.000033 -0.000002 -0.000089 -0.000094 4.979772 0.378097 12 H 0.000001 -0.000002 0.000005 -0.000008 0.378097 0.564471 13 H -0.000005 0.000000 -0.000002 -0.000008 0.391594 -0.025452 14 H 0.000000 0.000001 -0.000001 0.000039 0.378141 -0.029554 15 C -0.000091 -0.000062 -0.003664 0.000304 -0.012840 0.000279 16 H 0.000000 0.000006 -0.000194 0.001068 0.000323 -0.000016 17 H -0.000004 0.000001 0.000105 -0.000144 0.000831 -0.000061 18 H 0.000067 -0.000014 0.002771 -0.000070 0.000414 0.000034 19 H -0.000170 -0.000107 0.000006 -0.000059 -0.001847 0.003229 20 H 0.000334 -0.000139 -0.000134 0.004485 -0.000284 -0.000175 21 H -0.002298 -0.000747 -0.000095 -0.000025 -0.000127 -0.000029 22 C 0.000000 0.000000 0.000000 -0.000067 0.000055 0.000010 23 F 0.000000 0.000000 0.000000 0.000005 -0.000002 0.000000 24 F 0.000000 0.000000 0.000022 0.005666 -0.000130 -0.000001 25 F 0.000000 0.000000 0.000000 0.000006 -0.002894 0.000027 26 S 0.000000 0.000000 -0.000001 0.000069 -0.000063 0.000011 27 O 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 28 O 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000000 29 O 0.000000 0.000000 -0.000001 0.000019 0.001074 0.000130 13 14 15 16 17 18 1 C -0.007884 -0.001576 0.372405 -0.032234 -0.029935 -0.033431 2 C -0.030941 -0.032449 -0.035754 0.000161 -0.005689 -0.000693 3 C 0.004588 -0.001932 0.005094 -0.000212 0.000027 -0.000070 4 C -0.000071 0.000292 0.000248 0.000003 -0.000004 -0.000034 5 C -0.000010 -0.000012 0.003356 0.000182 -0.000156 -0.000098 6 C 0.000075 -0.000208 -0.057582 -0.003455 0.004319 -0.002060 7 H -0.000005 0.000000 -0.000091 0.000000 -0.000004 0.000067 8 H 0.000000 0.000001 -0.000062 0.000006 0.000001 -0.000014 9 H -0.000002 -0.000001 -0.003664 -0.000194 0.000105 0.002771 10 H -0.000008 0.000039 0.000304 0.001068 -0.000144 -0.000070 11 C 0.391594 0.378141 -0.012840 0.000323 0.000831 0.000414 12 H -0.025452 -0.029554 0.000279 -0.000016 -0.000061 0.000034 13 H 0.541060 -0.023198 0.001528 -0.000139 0.003646 -0.000049 14 H -0.023198 0.541885 0.000402 0.000051 -0.000133 -0.000032 15 C 0.001528 0.000402 4.983409 0.386194 0.387677 0.379432 16 H -0.000139 0.000051 0.386194 0.551724 -0.024433 -0.030806 17 H 0.003646 -0.000133 0.387677 -0.024433 0.540577 -0.025184 18 H -0.000049 -0.000032 0.379432 -0.030806 -0.025184 0.565438 19 H 0.000050 -0.000476 -0.000073 0.000000 -0.000004 0.000004 20 H -0.000062 0.000745 0.000065 0.000050 0.000000 -0.000017 21 H 0.000003 0.000005 0.000006 0.000000 0.000000 -0.000001 22 C -0.000003 -0.000226 -0.000024 -0.000042 0.000011 0.000001 23 F 0.000000 0.000012 0.000000 0.000000 0.000000 0.000000 24 F 0.000000 0.000067 -0.000190 0.000086 -0.000001 0.000000 25 F 0.000014 0.007628 0.000000 0.000000 -0.000001 0.000000 26 S 0.000031 0.000738 0.000114 0.000508 0.000108 0.000006 27 O 0.000000 -0.000077 0.000001 0.000000 0.000000 0.000000 28 O 0.000000 0.000003 -0.000021 0.000009 0.000002 0.000000 29 O -0.000479 0.003308 0.000921 0.000599 0.002181 0.000091 19 20 21 22 23 24 1 C 0.003182 -0.007344 0.000390 0.000363 0.000001 0.001340 2 C -0.031649 -0.030539 0.002724 0.000957 0.000003 0.001240 3 C 0.393563 0.350931 -0.027048 -0.000638 0.000006 -0.003948 4 C -0.029871 -0.028143 0.375178 0.000023 0.000000 -0.000051 5 C 0.004095 -0.005064 -0.032406 -0.000002 0.000000 0.000024 6 C 0.000098 0.000721 0.002738 0.000031 -0.000001 -0.002197 7 H -0.000170 0.000334 -0.002298 0.000000 0.000000 0.000000 8 H -0.000107 -0.000139 -0.000747 0.000000 0.000000 0.000000 9 H 0.000006 -0.000134 -0.000095 0.000000 0.000000 0.000022 10 H -0.000059 0.004485 -0.000025 -0.000067 0.000005 0.005666 11 C -0.001847 -0.000284 -0.000127 0.000055 -0.000002 -0.000130 12 H 0.003229 -0.000175 -0.000029 0.000010 0.000000 -0.000001 13 H 0.000050 -0.000062 0.000003 -0.000003 0.000000 0.000000 14 H -0.000476 0.000745 0.000005 -0.000226 0.000012 0.000067 15 C -0.000073 0.000065 0.000006 -0.000024 0.000000 -0.000190 16 H 0.000000 0.000050 0.000000 -0.000042 0.000000 0.000086 17 H -0.000004 0.000000 0.000000 0.000011 0.000000 -0.000001 18 H 0.000004 -0.000017 -0.000001 0.000001 0.000000 0.000000 19 H 0.474829 -0.019047 -0.004888 0.000027 0.000000 0.000046 20 H -0.019047 0.471196 0.002146 0.001080 -0.000075 0.011921 21 H -0.004888 0.002146 0.419491 0.000000 0.000000 -0.000001 22 C 0.000027 0.001080 0.000000 4.890651 0.201894 0.182026 23 F 0.000000 -0.000075 0.000000 0.201894 9.115522 -0.033611 24 F 0.000046 0.011921 -0.000001 0.182026 -0.033611 9.122923 25 F -0.000270 0.004978 0.000000 0.187306 -0.033477 -0.032945 26 S -0.000001 -0.000161 0.000000 0.088133 0.009375 0.011221 27 O 0.000000 -0.000001 0.000000 -0.045766 -0.000130 0.000415 28 O 0.000000 -0.000001 0.000000 -0.045572 -0.000228 -0.000158 29 O -0.000001 -0.000052 0.000000 -0.043884 0.000427 -0.000168 25 26 27 28 29 1 C -0.000277 0.000122 0.000000 -0.000003 0.000666 2 C 0.001282 -0.000005 0.000001 -0.000003 -0.000828 3 C 0.001030 0.000011 0.000000 0.000000 -0.000143 4 C 0.000181 -0.000002 0.000000 0.000000 0.000000 5 C -0.000002 0.000000 0.000000 0.000000 0.000000 6 C 0.000001 -0.000054 0.000000 0.000001 -0.000060 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 -0.000001 0.000000 0.000000 -0.000001 10 H 0.000006 0.000069 0.000000 -0.000003 0.000019 11 C -0.002894 -0.000063 0.000002 0.000000 0.001074 12 H 0.000027 0.000011 0.000000 0.000000 0.000130 13 H 0.000014 0.000031 0.000000 0.000000 -0.000479 14 H 0.007628 0.000738 -0.000077 0.000003 0.003308 15 C 0.000000 0.000114 0.000001 -0.000021 0.000921 16 H 0.000000 0.000508 0.000000 0.000009 0.000599 17 H -0.000001 0.000108 0.000000 0.000002 0.002181 18 H 0.000000 0.000006 0.000000 0.000000 0.000091 19 H -0.000270 -0.000001 0.000000 0.000000 -0.000001 20 H 0.004978 -0.000161 -0.000001 -0.000001 -0.000052 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.187306 0.088133 -0.045766 -0.045572 -0.043884 23 F -0.033477 0.009375 -0.000130 -0.000228 0.000427 24 F -0.032945 0.011221 0.000415 -0.000158 -0.000168 25 F 9.120333 0.009673 -0.000203 0.000418 -0.000116 26 S 0.009673 13.473967 0.446919 0.446032 0.429081 27 O -0.000203 0.446919 8.323763 -0.056008 -0.055747 28 O 0.000418 0.446032 -0.056008 8.324585 -0.055584 29 O -0.000116 0.429081 -0.055747 -0.055584 8.317166 Mulliken atomic charges: 1 1 C 0.090386 2 C 0.026031 3 C -0.356419 4 C 0.159741 5 C -0.332850 6 C -0.302869 7 H 0.258465 8 H 0.256204 9 H 0.172619 10 H 0.181493 11 C -0.402558 12 H 0.144016 13 H 0.145711 14 H 0.156556 15 C -0.411132 16 H 0.150566 17 H 0.146262 18 H 0.144302 19 H 0.209333 20 H 0.242586 21 H 0.264984 22 C 0.583654 23 F -0.259721 24 F -0.263596 25 F -0.262695 26 S 1.084167 27 O -0.613169 28 O -0.613468 29 O -0.598598 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090386 2 C 0.026031 3 C 0.095500 4 C 0.424725 5 C 0.181819 6 C 0.051243 11 C 0.043725 15 C 0.029999 22 C 0.583654 23 F -0.259721 24 F -0.263596 25 F -0.262695 26 S 1.084167 27 O -0.613169 28 O -0.613468 29 O -0.598598 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.048915 2 C 0.103231 3 C -0.393995 4 C 0.799630 5 C -0.360467 6 C 0.066674 7 H 0.163470 8 H 0.171658 9 H 0.013324 10 H 0.014842 11 C 0.019799 12 H -0.010234 13 H 0.004923 14 H 0.010693 15 C 0.054622 16 H -0.002715 17 H 0.017031 18 H -0.030807 19 H 0.060984 20 H 0.182743 21 H 0.126078 22 C 1.693014 23 F -0.660588 24 F -0.692566 25 F -0.675256 26 S 2.490728 27 O -1.072356 28 O -1.060449 29 O -1.082926 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.048915 2 C 0.103231 3 C -0.150268 4 C 0.925707 5 C -0.025339 6 C 0.094840 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.025182 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.038131 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 C 1.693014 23 F -0.660588 24 F -0.692566 25 F -0.675256 26 S 2.490728 27 O -1.072356 28 O -1.060449 29 O -1.082926 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4054.6183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 26.1106 Y= -7.4113 Z= 0.2890 Tot= 27.1436 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.9392 YY= -92.7113 ZZ= -97.4105 XY= -8.7030 XZ= -3.7828 YZ= -1.2058 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7478 YY= -2.0243 ZZ= -6.7235 XY= -8.7030 XZ= -3.7828 YZ= -1.2058 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 294.5264 YYY= -40.7680 ZZZ= 2.2129 XYY= 32.4198 XXY= -84.3252 XXZ= -16.4211 XZZ= 31.2574 YZZ= -16.9216 YYZ= -0.2669 XYZ= -8.5430 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2898.6727 YYYY= -930.8831 ZZZZ= -697.9265 XXXY= -172.8339 XXXZ= -50.7025 YYYX= -16.2159 YYYZ= -3.0406 ZZZX= -17.1727 ZZZY= 5.8620 XXYY= -616.4948 XXZZ= -668.7910 YYZZ= -269.2872 XXYZ= -5.6769 YYXZ= -2.0606 ZZXY= 4.8604 N-N= 1.432333258138D+03 E-N=-5.868435709695D+03 KE= 1.265206068351D+03 Exact polarizability: 142.237 -10.162 147.792 -13.775 -12.523 156.438 Approx polarizability: 126.336 -0.569 128.217 -9.726 -10.387 143.838 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 -0.000000171 0.000000944 0.000001784 2 6 -0.000001791 -0.000000987 -0.000000064 3 6 0.000000724 -0.000002064 -0.000001004 4 6 0.000000772 0.000000538 -0.000000857 5 6 -0.000000273 0.000001612 -0.000000626 6 6 -0.000000141 0.000002407 0.000001022 7 1 0.000000549 0.000001686 0.000001225 8 1 0.000000935 0.000002833 -0.000001489 9 1 0.000000985 0.000003864 0.000002380 10 1 0.000000803 0.000003447 -0.000000639 11 6 -0.000001002 -0.000003500 0.000001276 12 1 -0.000001729 -0.000004682 0.000001196 13 1 -0.000000912 -0.000003920 0.000003017 14 1 0.000000169 -0.000003491 0.000000360 15 6 0.000000531 0.000001213 0.000004266 16 1 0.000000746 0.000002577 0.000004218 17 1 0.000002559 -0.000000194 0.000004767 18 1 0.000000185 0.000001365 0.000005556 19 1 -0.000000625 -0.000003321 -0.000002530 20 1 -0.000000790 0.000000260 -0.000002681 21 1 -0.000000160 -0.000001127 -0.000002805 22 6 -0.000000173 0.000000256 -0.000002910 23 9 0.000000938 0.000001196 -0.000005586 24 9 0.000001458 0.000001597 -0.000002373 25 9 -0.000000541 -0.000001871 -0.000004227 26 16 0.000000030 -0.000000328 -0.000000606 27 8 -0.000000196 -0.000001812 -0.000002064 28 8 0.000000603 0.000002138 -0.000001925 29 8 -0.000003481 -0.000000634 0.000001318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005586 RMS 0.000002149 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 0.1500 bohr. Integration on MW PES will use step size of 0.1500 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 0.883369 0.862063 -0.333203 2 6 0 0.694618 0.199558 0.811203 3 6 0 1.065745 -1.298086 0.863093 4 6 0 2.313754 -1.517883 0.179221 5 6 0 2.607439 -0.814932 -1.040461 6 6 0 1.507452 0.129353 -1.504275 7 1 0 3.563027 -0.295196 -0.828921 8 1 0 2.928902 -1.562558 -1.785502 9 1 0 1.916783 0.833812 -2.230863 10 1 0 0.733807 -0.446860 -2.026583 11 6 0 0.131988 0.714315 2.100952 12 1 0 0.809412 0.489302 2.931757 13 1 0 -0.027994 1.791508 2.071521 14 1 0 -0.829186 0.235829 2.307564 15 6 0 0.497461 2.288273 -0.588963 16 1 0 -0.137476 2.339620 -1.479784 17 1 0 -0.059233 2.731453 0.235138 18 1 0 1.387549 2.894869 -0.790637 19 1 0 1.044264 -1.730944 1.862564 20 1 0 0.320602 -1.848648 0.249418 21 1 0 3.062231 -2.199590 0.583249 22 6 0 -2.616234 -1.221705 -0.238906 23 9 0 -3.409341 -2.216851 -0.641881 24 9 0 -1.590010 -1.143922 -1.100170 25 9 0 -2.113249 -1.557235 0.958345 26 16 0 -3.544420 0.372025 -0.152332 27 8 0 -4.648522 0.055590 0.764959 28 8 0 -3.939318 0.596113 -1.550336 29 8 0 -2.553423 1.320727 0.373832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335742 0.000000 3 C 2.476011 1.543816 0.000000 4 C 2.823601 2.443483 1.439971 0.000000 5 C 2.506978 2.848988 2.496752 1.438059 0.000000 6 C 1.515834 2.455009 2.799484 2.489511 1.522093 7 H 2.960667 3.341042 3.178854 2.017919 1.108162 8 H 3.488863 3.852267 3.249054 2.059256 1.103345 9 H 2.160985 3.339182 3.852508 3.390657 2.147654 10 H 2.145504 2.910743 3.030676 2.917001 2.149049 11 C 2.551767 1.498325 2.540464 3.665496 4.281930 12 H 3.287002 2.143333 2.745876 3.724016 4.551092 13 H 2.734437 2.155196 3.493158 4.473997 4.839779 14 H 3.209153 2.135974 2.833753 4.181318 4.911594 15 C 1.499471 2.522314 3.910676 4.286706 3.779647 16 H 2.130716 3.243589 4.491071 4.862217 4.204612 17 H 2.169362 2.703818 4.230495 4.867345 4.616832 18 H 2.143768 3.211035 4.518766 4.612034 3.913203 19 H 3.401612 2.225859 1.089390 2.119114 3.422009 20 H 2.829154 2.156535 1.111285 2.021631 2.821698 21 H 3.867950 3.378382 2.208387 1.090037 2.181868 22 C 4.074090 3.752927 3.844114 4.956545 5.300445 23 F 5.291725 4.979253 4.809934 5.823794 6.190790 24 F 3.275641 3.267692 3.306237 4.125053 4.210745 25 F 4.062121 3.315432 3.190962 4.495213 5.179878 26 S 4.458494 4.350584 5.007393 6.164404 6.327954 27 O 5.697208 5.345278 5.873237 7.161857 7.527703 28 O 4.981009 5.216079 5.870544 6.823580 6.716475 29 O 3.538617 3.463824 4.493989 5.637818 5.761576 6 7 8 9 10 6 C 0.000000 7 H 2.204933 0.000000 8 H 2.227593 1.709785 0.000000 9 H 1.091671 2.439307 2.639189 0.000000 10 H 1.096975 3.076017 2.474136 1.755359 0.000000 11 C 3.902787 4.623343 5.302019 4.686619 4.329788 12 H 4.505020 4.726577 5.563713 5.291276 5.046509 13 H 4.231627 5.065800 5.905050 4.817660 4.731288 14 H 4.472285 5.423196 5.840429 5.338094 4.657665 15 C 2.553197 4.016165 4.708769 2.612617 3.098961 16 H 2.755299 4.589074 4.972237 2.655477 2.970285 17 H 3.500141 4.838760 5.608072 3.686034 3.980700 18 H 2.858624 3.861435 4.820184 2.569493 3.622443 19 H 3.874383 3.955961 4.109574 4.908707 4.107398 20 H 2.897678 3.753578 3.320539 3.986876 2.704797 21 H 3.492716 2.423167 2.456536 4.293344 3.912141 22 C 4.520101 6.276130 5.766861 5.361091 3.875429 23 F 5.515727 7.234753 6.473739 6.340268 4.713379 24 F 3.373248 5.229503 4.589717 4.181806 2.596972 25 F 4.692393 6.083352 5.740385 5.668273 4.271822 26 S 5.235270 7.170687 6.950810 5.861593 4.742005 27 O 6.561317 8.372158 8.157243 7.258361 6.083964 28 O 5.466927 7.589469 7.203305 5.900300 4.811725 29 O 4.630050 6.439626 6.559874 5.196563 4.437593 11 12 13 14 15 11 C 0.000000 12 H 1.095340 0.000000 13 H 1.089406 1.771157 0.000000 14 H 1.093386 1.771685 1.765718 0.000000 15 C 3.137923 3.965991 2.757001 3.789774 0.000000 16 H 3.941561 4.876676 3.595021 4.387300 1.095146 17 H 2.754392 3.612968 2.063195 3.334054 1.088789 18 H 3.833085 4.469587 3.378330 4.645778 1.095850 19 H 2.620757 2.475444 3.687962 2.752460 4.739523 20 H 3.167418 3.591642 4.085623 3.146907 4.224722 21 H 4.402338 4.221471 5.262442 4.903840 5.300286 22 C 4.095832 4.971489 4.595270 3.435470 4.705060 23 F 5.353118 6.155650 5.904489 4.622993 5.963392 24 F 4.082341 4.968006 4.595244 3.754360 4.049547 25 F 3.392135 4.077330 4.098967 2.585399 4.898766 26 S 4.325556 5.336779 4.396101 3.666352 4.494381 27 O 5.007202 5.888307 5.105858 4.123038 5.770539 28 O 5.470047 6.530774 5.463082 4.968513 4.844858 29 O 3.249940 4.306147 3.079216 2.808792 3.342307 16 17 18 19 20 16 H 0.000000 17 H 1.760856 0.000000 18 H 1.763215 1.781038 0.000000 19 H 5.397897 4.876393 5.343731 0.000000 20 H 4.554291 4.595847 4.972026 1.771943 0.000000 21 H 5.924412 5.846358 5.535849 2.434843 2.784086 22 C 4.512988 4.731853 5.768957 4.251441 3.042453 23 F 5.671738 6.039710 7.011559 5.132538 3.852591 24 F 3.793287 4.375484 5.027276 4.007716 2.443043 25 F 5.003362 4.809871 5.927542 3.289024 2.551691 26 S 4.152207 4.226531 5.576423 5.434916 4.475621 27 O 5.532196 5.338776 6.849491 6.066651 5.346409 28 O 4.183156 4.775213 5.851233 6.472957 5.230954 29 O 3.211049 2.868862 4.400588 4.946955 4.280237 21 22 23 24 25 21 H 0.000000 22 C 5.820409 0.000000 23 F 6.586538 1.334811 0.000000 24 F 5.058822 1.342000 2.161289 0.000000 25 F 5.228662 1.341262 2.162329 2.163814 0.000000 26 S 7.127560 1.846347 2.638216 2.648813 2.646488 27 O 8.035830 2.601811 2.945973 3.777834 3.011015 28 O 7.835166 2.602856 3.003153 2.957975 3.776892 29 O 6.631142 2.615980 3.778720 3.029083 2.969524 26 27 28 29 26 S 0.000000 27 O 1.469896 0.000000 28 O 1.469889 2.481074 0.000000 29 O 1.469340 2.478505 2.479555 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7962874 0.3122840 0.2888756 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1432.1596102295 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1432.1369874870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00610 SCF Done: E(RwB97XD) = -1273.79212650 A.U. after 12 cycles Convg = 0.7818D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.38D+01 3.40D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.47D+00 3.67D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.60D-01 5.68D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.21D-03 9.82D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.06D-05 1.01D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.18D-07 5.48D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 79 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.36D-09 4.49D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.85D-12 3.38D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.95D-14 2.84D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.99D-16 2.01D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 623 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 148.11 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 0.000017260 0.000052494 -0.000072258 2 6 0.000087035 -0.000100006 0.000137501 3 6 0.000233486 -0.000045815 -0.000125959 4 6 -0.000010054 -0.000192659 0.000164558 5 6 0.000216001 -0.000124536 -0.000167995 6 6 0.000006484 -0.000000535 0.000020359 7 1 -0.000173424 -0.000069088 0.000147514 8 1 0.000005453 0.000207146 0.000030560 9 1 0.000020591 0.000007728 0.000023788 10 1 -0.000003568 0.000031221 -0.000006145 11 6 -0.000031100 0.000037412 0.000001670 12 1 -0.000044337 0.000047609 -0.000003645 13 1 -0.000061594 0.000011623 -0.000012232 14 1 -0.000023161 0.000005138 -0.000009691 15 6 -0.000025885 0.000000243 0.000004923 16 1 0.000004117 0.000013577 -0.000004389 17 1 0.000007435 0.000019095 -0.000004913 18 1 0.000004689 0.000002834 -0.000001407 19 1 0.000102548 0.000084402 0.000044310 20 1 0.000114833 -0.000002794 0.000143873 21 1 -0.000479908 0.000053376 -0.000290050 22 6 0.000010591 -0.000004841 0.000000899 23 9 0.000018861 -0.000003533 -0.000004107 24 9 0.000011494 0.000008822 0.000007973 25 9 0.000003019 -0.000000870 0.000001451 26 16 -0.000004553 -0.000010513 -0.000006879 27 8 0.000000910 -0.000015045 -0.000009678 28 8 0.000004129 -0.000013630 -0.000006433 29 8 -0.000011353 0.000001145 -0.000003599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479908 RMS 0.000093474 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 = 0.15000 NET REACTION COORDINATE UP TO THIS POINT = 0.15000 # 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 0.883598 0.864007 -0.332162 2 6 0 0.695144 0.202556 0.812811 3 6 0 1.075975 -1.288921 0.871455 4 6 0 2.308158 -1.532242 0.168627 5 6 0 2.605026 -0.818623 -1.043582 6 6 0 1.507762 0.131270 -1.503476 7 1 0 3.555071 -0.296471 -0.805221 8 1 0 2.942262 -1.547709 -1.798085 9 1 0 1.919868 0.836373 -2.227929 10 1 0 0.734535 -0.442811 -2.028671 11 6 0 0.126963 0.718003 2.100128 12 1 0 0.803541 0.497052 2.932831 13 1 0 -0.037400 1.794396 2.068817 14 1 0 -0.832779 0.236337 2.306012 15 6 0 0.497682 2.289991 -0.589346 16 1 0 -0.137315 2.340818 -1.480198 17 1 0 -0.058788 2.734106 0.234412 18 1 0 1.387667 2.896616 -0.791451 19 1 0 1.061994 -1.719806 1.872160 20 1 0 0.328164 -1.851462 0.268140 21 1 0 3.041137 -2.241290 0.553254 22 6 0 -2.614357 -1.222011 -0.238768 23 9 0 -3.406236 -2.217899 -0.642490 24 9 0 -1.587373 -1.143291 -1.098835 25 9 0 -2.112122 -1.557278 0.958941 26 16 0 -3.544675 0.370626 -0.153056 27 8 0 -4.648839 0.052925 0.763747 28 8 0 -3.939162 0.593679 -1.551359 29 8 0 -2.555499 1.321057 0.373295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335663 0.000000 3 C 2.474025 1.540446 0.000000 4 C 2.832344 2.454855 1.439253 0.000000 5 C 2.510115 2.852482 2.495304 1.437648 0.000000 6 C 1.516068 2.455732 2.800657 2.490750 1.522428 7 H 2.950807 3.323588 3.153112 2.007561 1.109975 8 H 3.493337 3.863904 3.267483 2.066467 1.102075 9 H 2.160683 3.338828 3.851650 3.391841 2.147355 10 H 2.146657 2.914116 3.040266 2.913978 2.147177 11 C 2.551440 1.498566 2.537322 3.681292 4.287765 12 H 3.286524 2.143119 2.741019 3.744693 4.559409 13 H 2.734695 2.155951 3.490003 4.492091 4.847403 14 H 3.209343 2.136665 2.833321 4.190677 4.914390 15 C 1.499502 2.522384 3.908577 4.296721 3.782951 16 H 2.131014 3.243924 4.491920 4.868219 4.206321 17 H 2.169416 2.704016 4.228268 4.879394 4.620720 18 H 2.143952 3.211106 4.514546 4.624266 3.917721 19 H 3.401022 2.225371 1.089618 2.118992 3.419741 20 H 2.835955 2.156463 1.113402 2.008030 2.823379 21 H 3.883530 3.397563 2.206835 1.089929 2.182672 22 C 4.073804 3.753400 3.854300 4.949078 5.296452 23 F 5.291231 4.979741 4.821332 5.812258 6.184991 24 F 3.274558 3.267351 3.316124 4.114962 4.205315 25 F 4.062500 3.316491 3.200567 4.490445 5.177566 26 S 4.459271 4.351690 5.015388 6.162795 6.326624 27 O 5.697958 5.346303 5.880956 7.160079 7.526260 28 O 4.981820 5.217190 5.879270 6.819597 6.714077 29 O 3.540332 3.465674 4.499750 5.642550 5.763401 6 7 8 9 10 6 C 0.000000 7 H 2.204994 0.000000 8 H 2.227904 1.710821 0.000000 9 H 1.091711 2.445674 2.629430 0.000000 10 H 1.096941 3.077933 2.479522 1.755286 0.000000 11 C 3.903438 4.606749 5.315583 4.686213 4.331699 12 H 4.506722 4.708888 5.580030 5.291008 5.050208 13 H 4.232587 5.053481 5.916163 4.817752 4.731848 14 H 4.472289 5.405265 5.854688 5.337952 4.659098 15 C 2.552641 4.010489 4.707969 2.611623 3.097736 16 H 2.754800 4.587440 4.970462 2.656023 2.968086 17 H 3.499869 4.829618 5.609927 3.685049 3.980415 18 H 2.858066 3.859227 4.814780 2.567354 3.620645 19 H 3.875579 3.925517 4.127435 4.907211 4.117575 20 H 2.908832 3.739389 3.345902 3.998542 2.724844 21 H 3.494341 2.427324 2.453493 4.297003 3.901445 22 C 4.519151 6.264131 5.780447 5.362173 3.876336 23 F 5.514278 7.223445 6.487525 6.341102 4.713642 24 F 3.371662 5.219966 4.601098 4.182662 2.597407 25 F 4.692361 6.067864 5.757437 5.669448 4.274496 26 S 5.235269 7.160777 6.961787 5.863723 4.742494 27 O 6.561263 8.359897 8.170057 7.260291 6.084741 28 O 5.466726 7.583708 7.211132 5.902955 4.810986 29 O 4.631193 6.429958 6.570395 5.199057 4.439031 11 12 13 14 15 11 C 0.000000 12 H 1.095432 0.000000 13 H 1.089320 1.771103 0.000000 14 H 1.093387 1.771558 1.765344 0.000000 15 C 3.137172 3.964077 2.756402 3.790873 0.000000 16 H 3.939811 4.874373 3.592223 4.387243 1.095182 17 H 2.753193 3.609638 2.061202 3.336082 1.088794 18 H 3.833661 4.468712 3.380361 4.647768 1.095862 19 H 2.620909 2.471089 3.687406 2.757696 4.738769 20 H 3.162090 3.583584 4.082690 3.140003 4.232689 21 H 4.432002 4.262362 5.297271 4.921181 5.320452 22 C 4.092545 4.969532 4.589594 3.431720 4.705513 23 F 5.350231 6.154356 5.899047 4.619482 5.963596 24 F 4.078815 4.966037 4.589820 3.750436 4.049008 25 F 3.390091 4.076469 4.095121 2.582319 4.899974 26 S 4.321855 5.333447 4.389170 3.663253 4.496105 27 O 5.003652 5.884779 5.099147 4.120016 5.772522 28 O 5.466460 6.527674 5.456294 4.965543 4.846497 29 O 3.246725 4.302715 3.072404 2.807093 3.344761 16 17 18 19 20 16 H 0.000000 17 H 1.760889 0.000000 18 H 1.763195 1.780740 0.000000 19 H 5.400492 4.876033 5.339685 0.000000 20 H 4.566023 4.601989 4.978908 1.768818 0.000000 21 H 5.935756 5.870754 5.562398 2.434843 2.755626 22 C 4.513384 4.733465 5.769293 4.268416 3.051491 23 F 5.671816 6.041251 7.011559 5.151372 3.861252 24 F 3.793036 4.375880 5.026549 4.022229 2.457522 25 F 5.004439 4.812183 5.928707 3.306871 2.553183 26 S 4.153680 4.229370 5.578187 5.449110 4.484859 27 O 5.533859 5.342050 6.851615 6.081510 5.351904 28 O 4.184686 4.777835 5.852870 6.487238 5.243984 29 O 3.212937 2.872205 4.403133 4.957792 4.288525 21 22 23 24 25 21 H 0.000000 22 C 5.800935 0.000000 23 F 6.557360 1.334862 0.000000 24 F 5.035684 1.341867 2.161318 0.000000 25 F 5.214262 1.341325 2.162344 2.163606 0.000000 26 S 7.119964 1.846437 2.638025 2.649051 2.646802 27 O 8.027668 2.601848 2.945879 3.777925 3.010945 28 O 7.822469 2.602831 3.002503 2.958505 3.777075 29 O 6.636643 2.616349 3.778860 3.029430 2.970586 26 27 28 29 26 S 0.000000 27 O 1.469912 0.000000 28 O 1.469906 2.481082 0.000000 29 O 1.469297 2.478444 2.479495 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7952554 0.3123596 0.2888547 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1431.9879463874 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1431.9653360234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00611 SCF Done: E(RwB97XD) = -1273.79222232 A.U. after 12 cycles Convg = 0.7883D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.37D+01 3.40D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.45D+00 3.76D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.60D-01 5.68D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.20D-03 1.00D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.06D-05 1.00D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.17D-07 5.37D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 79 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.35D-09 4.25D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.82D-12 3.39D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.95D-14 2.84D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 2.00D-16 2.01D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 623 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 147.53 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 0.000019663 0.000050841 -0.000054445 2 6 0.000078173 -0.000062810 0.000132277 3 6 0.000262834 -0.000002938 -0.000077292 4 6 -0.000021738 -0.000225993 0.000099337 5 6 0.000234772 -0.000108698 -0.000160167 6 6 0.000011386 0.000008381 0.000021307 7 1 -0.000262047 -0.000103827 0.000240600 8 1 0.000066096 0.000271663 0.000001637 9 1 0.000037051 0.000016794 0.000036882 10 1 0.000000818 0.000049909 -0.000015186 11 6 -0.000048712 0.000054969 -0.000003813 12 1 -0.000068309 0.000084143 0.000001031 13 1 -0.000100073 0.000025205 -0.000026991 14 1 -0.000037145 0.000007875 -0.000017640 15 6 -0.000023323 0.000007399 -0.000002032 16 1 0.000003442 0.000014124 -0.000007918 17 1 0.000005609 0.000028127 -0.000010638 18 1 0.000003830 0.000009707 -0.000008944 19 1 0.000184505 0.000130833 0.000085311 20 1 0.000151162 -0.000009713 0.000230388 21 1 -0.000562479 -0.000179947 -0.000434234 22 6 0.000018987 -0.000005396 0.000001182 23 9 0.000033137 -0.000008305 -0.000005632 24 9 0.000024097 0.000010134 0.000010344 25 9 0.000011232 0.000001009 0.000004564 26 16 -0.000006302 -0.000015583 -0.000010411 27 8 -0.000000758 -0.000026305 -0.000013907 28 8 0.000002777 -0.000024472 -0.000008938 29 8 -0.000018685 0.000002877 -0.000006671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562479 RMS 0.000117122 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 = 0.14925 NET REACTION COORDINATE UP TO THIS POINT = 0.29925 # 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 0.884283 0.865933 -0.331031 2 6 0 0.696511 0.205604 0.814766 3 6 0 1.086391 -1.279705 0.879594 4 6 0 2.301958 -1.546094 0.158106 5 6 0 2.602733 -0.822420 -1.046789 6 6 0 1.508306 0.133178 -1.502690 7 1 0 3.546318 -0.298053 -0.781147 8 1 0 2.955139 -1.533153 -1.809857 9 1 0 1.923209 0.838857 -2.225025 10 1 0 0.735181 -0.438492 -2.030602 11 6 0 0.122456 0.721840 2.099431 12 1 0 0.797868 0.505016 2.934253 13 1 0 -0.046337 1.797398 2.066078 14 1 0 -0.835925 0.236972 2.304233 15 6 0 0.497742 2.291444 -0.589856 16 1 0 -0.137269 2.341356 -1.480794 17 1 0 -0.058628 2.736491 0.233458 18 1 0 1.387482 2.898261 -0.792542 19 1 0 1.079808 -1.708879 1.881363 20 1 0 0.336209 -1.853988 0.286449 21 1 0 3.017658 -2.282557 0.523197 22 6 0 -2.612376 -1.222303 -0.238648 23 9 0 -3.403016 -2.218969 -0.643013 24 9 0 -1.584681 -1.142636 -1.097597 25 9 0 -2.110777 -1.557225 0.959494 26 16 0 -3.544837 0.369228 -0.153778 27 8 0 -4.648983 0.050318 0.762647 28 8 0 -3.939051 0.591231 -1.552338 29 8 0 -2.557372 1.321348 0.372637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335719 0.000000 3 C 2.471886 1.536994 0.000000 4 C 2.840234 2.465179 1.438440 0.000000 5 C 2.513149 2.855854 2.493863 1.437338 0.000000 6 C 1.516284 2.456595 2.801701 2.491602 1.522755 7 H 2.940051 3.304846 3.126170 1.997057 1.111701 8 H 3.497282 3.874703 3.284752 2.073570 1.100729 9 H 2.160396 3.338582 3.850614 3.392751 2.147053 10 H 2.147626 2.917615 3.049628 2.910673 2.145470 11 C 2.551135 1.498800 2.534434 3.696281 4.293624 12 H 3.286307 2.142930 2.736805 3.765147 4.568186 13 H 2.734925 2.156714 3.487030 4.509300 4.854993 14 H 3.209256 2.137254 2.832879 4.198987 4.916912 15 C 1.499495 2.522539 3.906264 4.305966 3.786281 16 H 2.131290 3.244415 4.492311 4.873202 4.207785 17 H 2.169497 2.704357 4.225919 4.890662 4.624686 18 H 2.143959 3.211119 4.510221 4.635978 3.922365 19 H 3.400379 2.224812 1.089851 2.118906 3.417482 20 H 2.842470 2.156584 1.115524 1.993850 2.824674 21 H 3.897946 3.415213 2.205113 1.089906 2.183808 22 C 4.073804 3.754641 3.864535 4.940944 5.292481 23 F 5.291019 4.980943 4.832734 5.800110 6.179191 24 F 3.273797 3.267831 3.326063 4.104330 4.199947 25 F 4.062946 3.318038 3.210184 4.484927 5.175160 26 S 4.460408 4.353606 5.023456 6.160418 6.325355 27 O 5.698982 5.348004 5.888731 7.157484 7.524834 28 O 4.983132 5.219227 5.888103 6.814981 6.711850 29 O 3.542250 3.468157 4.505495 5.646355 5.765170 6 7 8 9 10 6 C 0.000000 7 H 2.204558 0.000000 8 H 2.228079 1.712661 0.000000 9 H 1.091740 2.451903 2.619862 0.000000 10 H 1.096915 3.079506 2.485000 1.755230 0.000000 11 C 3.904149 4.589198 5.328378 4.685864 4.333472 12 H 4.508819 4.690746 5.595939 5.291124 5.054101 13 H 4.233515 5.040315 5.926576 4.817829 4.732100 14 H 4.472008 5.386082 5.867814 5.337533 4.659981 15 C 2.551983 4.004486 4.706883 2.610698 3.095913 16 H 2.753988 4.585281 4.968208 2.656493 2.964965 17 H 3.499533 4.820116 5.611398 3.684132 3.979525 18 H 2.857375 3.857088 4.809357 2.565182 3.618317 19 H 3.876674 3.893978 4.144014 4.905579 4.127484 20 H 2.919530 3.723640 3.369900 4.009674 2.744364 21 H 3.495445 2.432910 2.451256 4.300438 3.890009 22 C 4.518313 6.251244 5.793319 5.363357 3.877060 23 F 5.512960 7.211258 6.500615 6.342061 4.713828 24 F 3.370218 5.209665 4.611917 4.183623 2.597705 25 F 4.692288 6.051286 5.773507 5.670574 4.276881 26 S 5.235412 7.150059 6.972184 5.866017 4.742725 27 O 6.561314 8.346714 8.182166 7.262348 6.085261 28 O 5.466807 7.577355 7.218669 5.905923 4.810146 29 O 4.632314 6.419401 6.580215 5.201562 4.439988 11 12 13 14 15 11 C 0.000000 12 H 1.095501 0.000000 13 H 1.089233 1.771062 0.000000 14 H 1.093405 1.771455 1.764963 0.000000 15 C 3.136361 3.962417 2.755737 3.791473 0.000000 16 H 3.938058 4.872297 3.589494 4.386682 1.095218 17 H 2.751993 3.606572 2.059258 3.337648 1.088788 18 H 3.834137 4.468139 3.382225 4.649302 1.095877 19 H 2.621540 2.467671 3.687316 2.763184 4.737965 20 H 3.157132 3.576157 4.079956 3.133283 4.240119 21 H 4.460169 4.302467 5.330533 4.936620 5.339509 22 C 4.089696 4.967967 4.584202 3.428047 4.705592 23 F 5.347739 6.153402 5.893868 4.616044 5.963436 24 F 4.075730 4.964586 4.584663 3.746518 4.048109 25 F 3.388351 4.075872 4.091446 2.579286 4.900725 26 S 4.318603 5.330428 4.382571 3.660262 4.497502 27 O 5.000457 5.881396 5.092698 4.117128 5.774140 28 O 5.463362 6.524978 5.449862 4.962664 4.847910 29 O 3.243872 4.299524 3.065886 2.805407 3.346819 16 17 18 19 20 16 H 0.000000 17 H 1.760959 0.000000 18 H 1.763151 1.780472 0.000000 19 H 5.402757 4.875750 5.335745 0.000000 20 H 4.576925 4.607732 4.985305 1.765715 0.000000 21 H 5.945597 5.893923 5.588338 2.434951 2.725782 22 C 4.513175 4.734612 5.769290 4.285256 3.060866 23 F 5.671292 6.042327 7.011225 5.169949 3.870260 24 F 3.792102 4.375861 5.025501 4.036624 2.472129 25 F 5.004865 4.813983 5.929485 3.324556 2.555151 26 S 4.154730 4.231730 5.579588 5.463302 4.494331 27 O 5.535111 5.344804 6.853343 6.096339 5.357732 28 O 4.185881 4.780051 5.854198 6.501520 5.257194 29 O 3.214424 2.875016 4.405243 4.968662 4.296859 21 22 23 24 25 21 H 0.000000 22 C 5.779431 0.000000 23 F 6.526035 1.334904 0.000000 24 F 5.010780 1.341752 2.161362 0.000000 25 F 5.197817 1.341386 2.162363 2.163396 0.000000 26 S 7.110317 1.846526 2.637846 2.649291 2.647097 27 O 8.017296 2.601908 2.945841 3.778042 3.010886 28 O 7.807836 2.602836 3.001905 2.959078 3.777267 29 O 6.640162 2.616649 3.778956 3.029675 2.971536 26 27 28 29 26 S 0.000000 27 O 1.469924 0.000000 28 O 1.469919 2.481078 0.000000 29 O 1.469263 2.478400 2.479443 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7942409 0.3124361 0.2888415 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1431.8274679567 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1431.8048682475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00612 SCF Done: E(RwB97XD) = -1273.79237074 A.U. after 12 cycles Convg = 0.7882D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.36D+01 3.41D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.43D+00 3.82D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.60D-01 5.52D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.21D-03 1.02D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.07D-05 9.96D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.16D-07 5.25D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 79 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.34D-09 3.98D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.83D-12 3.44D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 4.01D-14 2.80D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 2.04D-16 2.04D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 623 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 147.07 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 0.000028165 0.000053109 -0.000043315 2 6 0.000090356 -0.000032438 0.000136332 3 6 0.000297770 0.000013701 -0.000054970 4 6 -0.000050697 -0.000309584 0.000058858 5 6 0.000231398 -0.000102796 -0.000152815 6 6 0.000016853 0.000019156 0.000022457 7 1 -0.000320974 -0.000123506 0.000323940 8 1 0.000117780 0.000313030 -0.000049180 9 1 0.000055184 0.000027351 0.000049140 10 1 0.000000589 0.000077015 -0.000025076 11 6 -0.000058388 0.000071106 -0.000004577 12 1 -0.000089485 0.000119201 0.000011292 13 1 -0.000130716 0.000038313 -0.000038630 14 1 -0.000044174 0.000010874 -0.000028377 15 6 -0.000024485 0.000011549 -0.000006171 16 1 0.000002322 0.000009157 -0.000010306 17 1 0.000003236 0.000034714 -0.000015536 18 1 -0.000000348 0.000016740 -0.000015841 19 1 0.000259239 0.000171886 0.000121683 20 1 0.000161302 -0.000015792 0.000293859 21 1 -0.000668980 -0.000302438 -0.000544019 22 6 0.000028663 -0.000006899 0.000002957 23 9 0.000049648 -0.000012883 -0.000007966 24 9 0.000047288 0.000006332 0.000021281 25 9 0.000021729 0.000002847 0.000008062 26 16 -0.000005302 -0.000021511 -0.000013083 27 8 0.000001326 -0.000036945 -0.000017127 28 8 0.000003756 -0.000035252 -0.000012496 29 8 -0.000023054 0.000003962 -0.000010376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668980 RMS 0.000143559 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 = 0.14963 NET REACTION COORDINATE UP TO THIS POINT = 0.44888 # 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 0.885531 0.867851 -0.329802 2 6 0 0.698804 0.208621 0.817009 3 6 0 1.096554 -1.270867 0.887300 4 6 0 2.294769 -1.559653 0.147388 5 6 0 2.600251 -0.826487 -1.050305 6 6 0 1.509088 0.135264 -1.502061 7 1 0 3.536418 -0.300201 -0.756644 8 1 0 2.967543 -1.518832 -1.821296 9 1 0 1.927148 0.841572 -2.221989 10 1 0 0.735591 -0.433212 -2.032824 11 6 0 0.118471 0.725727 2.098795 12 1 0 0.792297 0.513266 2.936077 13 1 0 -0.054972 1.800391 2.063162 14 1 0 -0.838591 0.237548 2.302070 15 6 0 0.497723 2.292677 -0.590354 16 1 0 -0.137302 2.341306 -1.481395 17 1 0 -0.058650 2.738617 0.232452 18 1 0 1.387041 2.899896 -0.793781 19 1 0 1.097959 -1.698148 1.890185 20 1 0 0.343564 -1.856328 0.304834 21 1 0 2.992021 -2.322456 0.493462 22 6 0 -2.610034 -1.222668 -0.238419 23 9 0 -3.399336 -2.220150 -0.643482 24 9 0 -1.581470 -1.142112 -1.096095 25 9 0 -2.109193 -1.557122 0.960246 26 16 0 -3.544729 0.367724 -0.154550 27 8 0 -4.648816 0.047620 0.761544 28 8 0 -3.938714 0.588575 -1.553365 29 8 0 -2.558967 1.321582 0.371840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335899 0.000000 3 C 2.469815 1.533633 0.000000 4 C 2.847181 2.474326 1.437563 0.000000 5 C 2.515983 2.858987 2.492567 1.437122 0.000000 6 C 1.516476 2.457647 2.802933 2.492131 1.523051 7 H 2.928095 3.284408 3.098013 1.986249 1.113384 8 H 3.500798 3.884833 3.301300 2.080867 1.099397 9 H 2.160099 3.338408 3.849671 3.393372 2.146703 10 H 2.148379 2.921447 3.059263 2.907444 2.144054 11 C 2.550816 1.499053 2.531947 3.710421 4.299468 12 H 3.286394 2.142895 2.733714 3.785657 4.577649 13 H 2.735042 2.157500 3.484435 4.525635 4.862548 14 H 3.208836 2.137715 2.832257 4.206012 4.918965 15 C 1.499471 2.522775 3.903961 4.314405 3.789639 16 H 2.131531 3.245009 4.492317 4.877026 4.208913 17 H 2.169648 2.704871 4.223658 4.901116 4.628734 18 H 2.143827 3.211118 4.506183 4.647294 3.927291 19 H 3.399679 2.224139 1.090114 2.118697 3.415136 20 H 2.849148 2.156973 1.117598 1.979900 2.826590 21 H 3.910642 3.430725 2.203121 1.089861 2.185091 22 C 4.074015 3.756452 3.874062 4.931480 5.288023 23 F 5.290958 4.982642 4.843290 5.786585 6.172750 24 F 3.273111 3.268654 3.335003 4.092165 4.193866 25 F 4.063630 3.320123 3.219328 4.478350 5.172524 26 S 4.461843 4.356239 5.031097 6.156759 6.323709 27 O 5.700247 5.350331 5.896058 7.153593 7.523020 28 O 4.984821 5.222032 5.896465 6.809093 6.709213 29 O 3.544396 3.471302 4.511023 5.648951 5.766648 6 7 8 9 10 6 C 0.000000 7 H 2.203484 0.000000 8 H 2.228236 1.715274 0.000000 9 H 1.091761 2.457770 2.610457 0.000000 10 H 1.096892 3.080740 2.490969 1.755182 0.000000 11 C 3.904949 4.570385 5.340634 4.685500 4.335234 12 H 4.511512 4.672057 5.611926 5.291627 5.058559 13 H 4.234353 5.026120 5.936485 4.817744 4.731921 14 H 4.471406 5.365223 5.879939 5.336784 4.660394 15 C 2.551177 3.998042 4.705617 2.609827 3.093182 16 H 2.752753 4.582472 4.965507 2.656997 2.960400 17 H 3.499112 4.810119 5.612628 3.683266 3.977787 18 H 2.856527 3.855104 4.804053 2.562848 3.615137 19 H 3.877855 3.860834 4.159638 4.903846 4.137798 20 H 2.930828 3.707099 3.394054 4.021348 2.764705 21 H 3.495939 2.438985 2.450411 4.303336 3.878510 22 C 4.517514 6.236856 5.805392 5.364854 3.877672 23 F 5.511603 7.197479 6.512776 6.343285 4.713920 24 F 3.368687 5.197771 4.621835 4.184859 2.597841 25 F 4.692450 6.033282 5.788929 5.672072 4.279538 26 S 5.235541 7.138017 6.981893 5.868584 4.742421 27 O 6.561355 8.332103 8.193520 7.264650 6.085354 28 O 5.466871 7.569828 7.225603 5.909264 4.808644 29 O 4.633350 6.407604 6.589394 5.204190 4.440251 11 12 13 14 15 11 C 0.000000 12 H 1.095547 0.000000 13 H 1.089153 1.771027 0.000000 14 H 1.093438 1.771379 1.764543 0.000000 15 C 3.135393 3.960908 2.754808 3.791491 0.000000 16 H 3.936150 4.870313 3.586538 4.385454 1.095251 17 H 2.750697 3.603594 2.057130 3.338708 1.088771 18 H 3.834485 4.467837 3.383850 4.650357 1.095894 19 H 2.622610 2.465293 3.687675 2.768898 4.737092 20 H 3.152137 3.569282 4.077026 3.125821 4.247278 21 H 4.486179 4.341252 5.361529 4.949573 5.356831 22 C 4.086998 4.966563 4.578701 3.424080 4.705280 23 F 5.345395 6.152609 5.888586 4.612372 5.962843 24 F 4.072585 4.963211 4.579239 3.742039 4.046801 25 F 3.386765 4.075421 4.087681 2.575997 4.901155 26 S 4.315642 5.327565 4.375978 3.657199 4.498532 27 O 4.997509 5.878022 5.086238 4.114257 5.775359 28 O 5.460571 6.522517 5.443456 4.959673 4.849054 29 O 3.241311 4.296471 3.059383 2.803678 3.348462 16 17 18 19 20 16 H 0.000000 17 H 1.761054 0.000000 18 H 1.763081 1.780221 0.000000 19 H 5.404684 4.875521 5.331908 0.000000 20 H 4.587154 4.613083 4.991739 1.762802 0.000000 21 H 5.953436 5.915165 5.613013 2.434762 2.695771 22 C 4.512350 4.735299 5.768931 4.301889 3.069265 23 F 5.670084 6.042914 7.010482 5.188219 3.878269 24 F 3.790552 4.375394 5.024070 4.050480 2.485652 25 F 5.004769 4.815370 5.930031 3.342229 2.556385 26 S 4.155251 4.233633 5.580579 5.477528 4.502917 27 O 5.535841 5.347058 6.854639 6.111216 5.362598 28 O 4.186643 4.781916 5.855154 6.515766 5.269569 29 O 3.215397 2.877326 4.406895 4.979684 4.304450 21 22 23 24 25 21 H 0.000000 22 C 5.755711 0.000000 23 F 6.492500 1.334933 0.000000 24 F 4.983646 1.341656 2.161403 0.000000 25 F 5.179383 1.341455 2.162411 2.163161 0.000000 26 S 7.098316 1.846627 2.637666 2.649622 2.647369 27 O 8.004469 2.601959 2.945858 3.778214 3.010709 28 O 7.790937 2.602897 3.001292 2.959894 3.777487 29 O 6.641331 2.616913 3.779017 3.029872 2.972450 26 27 28 29 26 S 0.000000 27 O 1.469933 0.000000 28 O 1.469926 2.481065 0.000000 29 O 1.469237 2.478370 2.479398 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7932183 0.3125498 0.2888624 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1431.7017234500 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1431.6791316817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00614 SCF Done: E(RwB97XD) = -1273.79255683 A.U. after 12 cycles Convg = 0.7557D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.34D+01 3.41D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.41D+00 3.83D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.60D-01 5.24D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.20D-03 1.02D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.06D-05 9.85D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.16D-07 5.27D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 79 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.32D-09 4.02D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.79D-12 3.47D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 4.00D-14 2.77D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 2.04D-16 2.03D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 623 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.76 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 0.000036926 0.000051593 -0.000031103 2 6 0.000100408 -0.000004345 0.000132772 3 6 0.000302469 0.000018796 -0.000037540 4 6 -0.000071852 -0.000341445 0.000025813 5 6 0.000224425 -0.000090238 -0.000141410 6 6 0.000023244 0.000031705 0.000019170 7 1 -0.000367907 -0.000146429 0.000376018 8 1 0.000140955 0.000323680 -0.000071930 9 1 0.000074605 0.000037896 0.000059658 10 1 -0.000000415 0.000106525 -0.000037335 11 6 -0.000059069 0.000080984 -0.000004872 12 1 -0.000101516 0.000145406 0.000020765 13 1 -0.000147472 0.000045505 -0.000049803 14 1 -0.000041714 0.000012155 -0.000039171 15 6 -0.000024973 0.000012565 -0.000009599 16 1 0.000000093 -0.000000333 -0.000011767 17 1 -0.000001057 0.000035723 -0.000019276 18 1 -0.000006631 0.000021700 -0.000021926 19 1 0.000306337 0.000197417 0.000134822 20 1 0.000185760 -0.000027407 0.000357125 21 1 -0.000749457 -0.000377683 -0.000610940 22 6 0.000042596 -0.000009228 0.000003166 23 9 0.000066740 -0.000020025 -0.000006570 24 9 0.000043285 0.000011880 0.000017910 25 9 0.000031121 0.000003287 0.000014244 26 16 0.000000378 -0.000029021 -0.000016042 27 8 0.000006402 -0.000045929 -0.000020184 28 8 0.000008843 -0.000047608 -0.000016656 29 8 -0.000022525 0.000002872 -0.000015339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749457 RMS 0.000161322 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 = 0.14974 NET REACTION COORDINATE UP TO THIS POINT = 0.59862 # 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 0.887219 0.869769 -0.328483 2 6 0 0.701787 0.211611 0.819487 3 6 0 1.106627 -1.262268 0.894828 4 6 0 2.286801 -1.572705 0.136700 5 6 0 2.597656 -0.830680 -1.053947 6 6 0 1.510200 0.137640 -1.501544 7 1 0 3.525733 -0.303059 -0.732298 8 1 0 2.979017 -1.505292 -1.831965 9 1 0 1.931861 0.844684 -2.218669 10 1 0 0.735983 -0.426861 -2.035458 11 6 0 0.114932 0.729712 2.098202 12 1 0 0.786883 0.521871 2.938186 13 1 0 -0.063380 1.803413 2.060040 14 1 0 -0.840795 0.238087 2.299657 15 6 0 0.497529 2.293707 -0.590847 16 1 0 -0.137493 2.340696 -1.482015 17 1 0 -0.058974 2.740476 0.231382 18 1 0 1.386252 2.901540 -0.795145 19 1 0 1.116649 -1.687379 1.898892 20 1 0 0.350849 -1.859167 0.323905 21 1 0 2.964436 -2.360962 0.464018 22 6 0 -2.607476 -1.223101 -0.238322 23 9 0 -3.395388 -2.221573 -0.643725 24 9 0 -1.578438 -1.141482 -1.095142 25 9 0 -2.106949 -1.556913 0.960752 26 16 0 -3.544464 0.366063 -0.155382 27 8 0 -4.648430 0.044807 0.760463 28 8 0 -3.938285 0.585695 -1.554442 29 8 0 -2.560345 1.321669 0.370873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336185 0.000000 3 C 2.467835 1.530324 0.000000 4 C 2.853227 2.482389 1.436642 0.000000 5 C 2.518614 2.861895 2.491417 1.436966 0.000000 6 C 1.516639 2.458900 2.804499 2.492436 1.523334 7 H 2.915536 3.263065 3.069152 1.975376 1.114975 8 H 3.503854 3.894064 3.316672 2.087906 1.098113 9 H 2.159794 3.338302 3.848912 3.393747 2.146324 10 H 2.148927 2.925667 3.069505 2.904526 2.142956 11 C 2.550459 1.499313 2.529733 3.723658 4.305204 12 H 3.286673 2.142986 2.731427 3.805959 4.587528 13 H 2.735027 2.158307 3.482102 4.541009 4.869956 14 H 3.208142 2.138028 2.831441 4.211794 4.920555 15 C 1.499431 2.523071 3.901691 4.322033 3.792992 16 H 2.131736 3.245659 4.492056 4.879770 4.209739 17 H 2.169856 2.705510 4.221463 4.910719 4.632807 18 H 2.143572 3.211113 4.502388 4.658132 3.932422 19 H 3.398947 2.223373 1.090396 2.118425 3.412707 20 H 2.856640 2.157981 1.119573 1.965965 2.829205 21 H 3.921800 3.444427 2.200950 1.089805 2.186438 22 C 4.074448 3.758800 3.883314 4.921058 5.283241 23 F 5.291172 4.984798 4.853407 5.772120 6.165991 24 F 3.272975 3.270487 3.344271 4.079640 4.187846 25 F 4.063983 3.322142 3.227729 4.470386 5.169113 26 S 4.463575 4.359457 5.038556 6.152055 6.321807 27 O 5.701734 5.353141 5.903150 7.148626 7.520925 28 O 4.986900 5.225490 5.904662 6.802231 6.706350 29 O 3.546690 3.474908 4.516408 5.650404 5.767815 6 7 8 9 10 6 C 0.000000 7 H 2.201892 0.000000 8 H 2.228413 1.718584 0.000000 9 H 1.091777 2.463136 2.601627 0.000000 10 H 1.096876 3.081600 2.497124 1.755141 0.000000 11 C 3.905829 4.551034 5.352051 4.685065 4.337109 12 H 4.514646 4.653414 5.627538 5.292290 5.063577 13 H 4.235073 5.011598 5.945706 4.817417 4.731407 14 H 4.470615 5.343422 5.890725 5.335809 4.660645 15 C 2.550196 3.991644 4.704312 2.608981 3.089539 16 H 2.751133 4.579382 4.962532 2.657619 2.954426 17 H 3.498586 4.800199 5.613675 3.682418 3.975242 18 H 2.855435 3.853671 4.799174 2.560228 3.611022 19 H 3.879245 3.826642 4.173831 4.902063 4.148845 20 H 2.943399 3.690112 3.417642 4.034240 2.786830 21 H 3.495890 2.445648 2.450291 4.305716 3.867057 22 C 4.516924 6.221474 5.816205 5.366851 3.878455 23 F 5.510585 7.182650 6.523651 6.345232 4.714461 24 F 3.367641 5.185284 4.630947 4.186809 2.598350 25 F 4.692354 6.013790 5.802498 5.673480 4.282120 26 S 5.235834 7.125183 6.990616 5.871658 4.741902 27 O 6.561556 8.316627 8.203745 7.267411 6.085355 28 O 5.467133 7.561572 7.231758 5.913281 4.806810 29 O 4.634351 6.395082 6.597631 5.207030 4.439996 11 12 13 14 15 11 C 0.000000 12 H 1.095576 0.000000 13 H 1.089076 1.770999 0.000000 14 H 1.093477 1.771323 1.764097 0.000000 15 C 3.134239 3.959445 2.753582 3.791003 0.000000 16 H 3.934075 4.868344 3.583340 4.383679 1.095281 17 H 2.749261 3.600620 2.054774 3.339305 1.088742 18 H 3.834651 4.467642 3.385173 4.650970 1.095913 19 H 2.624021 2.463668 3.688369 2.774818 4.736154 20 H 3.147393 3.562855 4.074340 3.118026 4.254956 21 H 4.510266 4.378809 5.390453 4.960283 5.372552 22 C 4.084646 4.965561 4.573258 3.420171 4.704601 23 F 5.343276 6.152069 5.883294 4.608620 5.961993 24 F 4.070174 4.962783 4.574165 3.737912 4.045303 25 F 3.385145 4.075028 4.083676 2.572517 4.900821 26 S 4.313010 5.324941 4.369441 3.654233 4.499239 27 O 4.994823 5.874750 5.079792 4.111516 5.776200 28 O 5.458124 6.520352 5.437115 4.956749 4.849977 29 O 3.239011 4.293566 3.052901 2.802001 3.349681 16 17 18 19 20 16 H 0.000000 17 H 1.761170 0.000000 18 H 1.762991 1.779994 0.000000 19 H 5.406366 4.875303 5.328104 0.000000 20 H 4.597681 4.618792 4.998866 1.759701 0.000000 21 H 5.959413 5.934627 5.636496 2.434522 2.665009 22 C 4.510902 4.735550 5.768239 4.318836 3.077720 23 F 5.668414 6.043129 7.009515 5.206606 3.886121 24 F 3.788345 4.374704 5.022491 4.065186 2.500182 25 F 5.003721 4.815988 5.929877 3.359868 2.556893 26 S 4.155308 4.235100 5.581210 5.492052 4.511631 27 O 5.536096 5.348800 6.855525 6.126387 5.367354 28 O 4.187039 4.783441 5.855798 6.530294 5.282253 29 O 3.215871 2.879120 4.408086 4.990941 4.312189 21 22 23 24 25 21 H 0.000000 22 C 5.730115 0.000000 23 F 6.457081 1.334955 0.000000 24 F 4.955383 1.341537 2.161408 0.000000 25 F 5.158700 1.341542 2.162451 2.163008 0.000000 26 S 7.084215 1.846691 2.637529 2.649735 2.647648 27 O 7.989451 2.602048 2.945902 3.778280 3.010772 28 O 7.772035 2.602877 3.000816 2.960232 3.777666 29 O 6.640305 2.617096 3.779057 3.029926 2.973174 26 27 28 29 26 S 0.000000 27 O 1.469938 0.000000 28 O 1.469933 2.481058 0.000000 29 O 1.469223 2.478357 2.479357 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7921935 0.3126836 0.2889070 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1431.5976865842 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1431.5751015997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00615 SCF Done: E(RwB97XD) = -1273.79276640 A.U. after 12 cycles Convg = 0.7310D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.33D+01 3.41D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.39D+00 3.78D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.60D-01 4.84D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.20D-03 1.03D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.06D-05 9.75D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.15D-07 5.29D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.31D-09 4.22D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.75D-12 3.65D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.99D-14 2.77D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 2.03D-16 1.99D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 620 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.58 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 0.000044804 0.000048744 -0.000018921 2 6 0.000111984 0.000020876 0.000129672 3 6 0.000299723 -0.000006556 -0.000028526 4 6 -0.000102008 -0.000372663 -0.000022131 5 6 0.000212431 -0.000070382 -0.000123941 6 6 0.000030615 0.000043245 0.000015110 7 1 -0.000387580 -0.000161930 0.000406739 8 1 0.000141108 0.000310574 -0.000083534 9 1 0.000095410 0.000048262 0.000070846 10 1 0.000002096 0.000134210 -0.000047891 11 6 -0.000055302 0.000087265 -0.000003927 12 1 -0.000106550 0.000165138 0.000028283 13 1 -0.000154379 0.000049892 -0.000059057 14 1 -0.000034184 0.000013565 -0.000045776 15 6 -0.000027289 0.000010709 -0.000012198 16 1 -0.000003716 -0.000012287 -0.000013064 17 1 -0.000008435 0.000032778 -0.000022608 18 1 -0.000015321 0.000024618 -0.000026557 19 1 0.000342732 0.000217548 0.000142520 20 1 0.000194847 -0.000027370 0.000411221 21 1 -0.000803951 -0.000398747 -0.000634227 22 6 0.000050459 -0.000010891 0.000000490 23 9 0.000076117 -0.000026642 -0.000002417 24 9 0.000049452 0.000016834 0.000008995 25 9 0.000045401 0.000005191 0.000008446 26 16 0.000003534 -0.000034195 -0.000018249 27 8 0.000010952 -0.000052935 -0.000020386 28 8 0.000008795 -0.000055243 -0.000018769 29 8 -0.000021746 0.000000394 -0.000020144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803951 RMS 0.000171445 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 = 0.14978 NET REACTION COORDINATE UP TO THIS POINT = 0.74840 # 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 0.889346 0.871676 -0.327056 2 6 0 0.705462 0.214539 0.822172 3 6 0 1.116421 -1.254146 0.902086 4 6 0 2.277960 -1.585367 0.125909 5 6 0 2.595001 -0.834892 -1.057637 6 6 0 1.511743 0.140397 -1.501120 7 1 0 3.514510 -0.306736 -0.708168 8 1 0 2.989412 -1.492671 -1.841837 9 1 0 1.937493 0.848314 -2.214976 10 1 0 0.736543 -0.419381 -2.038553 11 6 0 0.111929 0.733768 2.097655 12 1 0 0.781769 0.530854 2.940542 13 1 0 -0.071453 1.806438 2.056663 14 1 0 -0.842427 0.238589 2.297109 15 6 0 0.497097 2.294507 -0.591344 16 1 0 -0.137897 2.339421 -1.482675 17 1 0 -0.059739 2.742014 0.230207 18 1 0 1.385006 2.903227 -0.796640 19 1 0 1.136045 -1.676604 1.907463 20 1 0 0.357383 -1.862342 0.344083 21 1 0 2.935074 -2.397881 0.434996 22 6 0 -2.604668 -1.223563 -0.238468 23 9 0 -3.391127 -2.223193 -0.643891 24 9 0 -1.575479 -1.140650 -1.094789 25 9 0 -2.104031 -1.556614 0.960886 26 16 0 -3.544088 0.364247 -0.156273 27 8 0 -4.647782 0.041786 0.759477 28 8 0 -3.937944 0.582632 -1.555524 29 8 0 -2.561559 1.321631 0.369704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336551 0.000000 3 C 2.466065 1.527190 0.000000 4 C 2.858406 2.489416 1.435733 0.000000 5 C 2.520988 2.864497 2.490479 1.436839 0.000000 6 C 1.516764 2.460339 2.806498 2.492503 1.523586 7 H 2.902651 3.241052 3.039956 1.964595 1.116500 8 H 3.506418 3.902298 3.330781 2.094464 1.096905 9 H 2.159490 3.338238 3.848451 3.393886 2.145911 10 H 2.149279 2.930284 3.080341 2.901790 2.142129 11 C 2.550024 1.499579 2.527883 3.736021 4.310708 12 H 3.287085 2.143215 2.730113 3.826112 4.597663 13 H 2.734782 2.159099 3.480125 4.555425 4.877035 14 H 3.207192 2.138218 2.830447 4.216365 4.921645 15 C 1.499385 2.523432 3.899594 4.328896 3.796284 16 H 2.131891 3.246336 4.491561 4.881379 4.210185 17 H 2.170131 2.706304 4.219487 4.919546 4.636857 18 H 2.143219 3.211133 4.499062 4.668612 3.937733 19 H 3.398186 2.222539 1.090705 2.118072 3.410110 20 H 2.865008 2.159436 1.121342 1.952672 2.833267 21 H 3.931378 3.456272 2.198591 1.089731 2.187815 22 C 4.075047 3.761655 3.892082 4.909554 5.278130 23 F 5.291602 4.987376 4.862827 5.756558 6.158920 24 F 3.273261 3.273220 3.353613 4.066555 4.181839 25 F 4.063951 3.324075 3.235160 4.460926 5.164903 26 S 4.465645 4.363306 5.045757 6.146288 6.319715 27 O 5.703426 5.356397 5.909807 7.142474 7.518535 28 O 4.989530 5.229737 5.912716 6.794475 6.703479 29 O 3.549180 3.479052 4.521681 5.650753 5.768709 6 7 8 9 10 6 C 0.000000 7 H 2.199948 0.000000 8 H 2.228564 1.722606 0.000000 9 H 1.091788 2.468115 2.593449 0.000000 10 H 1.096869 3.082161 2.503211 1.755123 0.000000 11 C 3.906757 4.531318 5.362511 4.684505 4.339137 12 H 4.518150 4.634923 5.642648 5.292999 5.069159 13 H 4.235567 4.996892 5.954101 4.816717 4.730531 14 H 4.469709 5.320899 5.900095 5.334663 4.660905 15 C 2.548998 3.985586 4.702986 2.608140 3.084953 16 H 2.749066 4.576252 4.959232 2.658366 2.946970 17 H 3.497922 4.790687 5.614556 3.681569 3.971870 18 H 2.854048 3.853113 4.794838 2.557261 3.605909 19 H 3.880860 3.791458 4.186412 4.900207 4.160680 20 H 2.957750 3.673498 3.441290 4.048850 2.811202 21 H 3.495321 2.452642 2.450780 4.307587 3.855704 22 C 4.516582 6.205281 5.825541 5.369402 3.879523 23 F 5.509949 7.166921 6.532994 6.347965 4.715557 24 F 3.367066 5.172318 4.638990 4.189484 2.599301 25 F 4.692030 5.992991 5.813992 5.674830 4.284716 26 S 5.236425 7.111864 6.998277 5.875398 4.741397 27 O 6.561995 8.300509 8.212680 7.270743 6.085442 28 O 5.467872 7.553016 7.237203 5.918295 4.805015 29 O 4.635417 6.382162 6.604883 5.210188 4.439403 11 12 13 14 15 11 C 0.000000 12 H 1.095591 0.000000 13 H 1.089004 1.770974 0.000000 14 H 1.093517 1.771281 1.763623 0.000000 15 C 3.132886 3.957996 2.751981 3.790024 0.000000 16 H 3.931831 4.866369 3.579860 4.381395 1.095311 17 H 2.747705 3.597677 2.052165 3.339434 1.088703 18 H 3.834608 4.467503 3.386083 4.651133 1.095934 19 H 2.625810 2.462850 3.689430 2.781031 4.735189 20 H 3.142459 3.556556 4.071459 3.109303 4.263090 21 H 4.532307 4.414971 5.417132 4.968697 5.386614 22 C 4.082710 4.965082 4.567900 3.416509 4.703433 23 F 5.341451 6.151910 5.878023 4.604967 5.960760 24 F 4.068475 4.963309 4.569363 3.734252 4.043431 25 F 3.383575 4.074851 4.079488 2.569026 4.899634 26 S 4.310824 5.322693 4.363049 3.651554 4.499596 27 O 4.992435 5.871649 5.073408 4.108987 5.776612 28 O 5.456192 6.518664 5.430962 4.954127 4.850746 29 O 3.237119 4.290965 3.046555 2.800587 3.350444 16 17 18 19 20 16 H 0.000000 17 H 1.761293 0.000000 18 H 1.762883 1.779802 0.000000 19 H 5.407811 4.875168 5.324379 0.000000 20 H 4.608379 4.624614 5.006786 1.756408 0.000000 21 H 5.963442 5.952257 5.658744 2.434113 2.634304 22 C 4.508643 4.735200 5.767101 4.336265 3.085636 23 F 5.666084 6.042803 7.008207 5.225270 3.893281 24 F 3.785234 4.373575 5.020589 4.080824 2.515382 25 F 5.001576 4.815727 5.928951 3.377647 2.555871 26 S 4.154851 4.236016 5.581439 5.507061 4.519904 27 O 5.535832 5.349906 6.855938 6.141937 5.371214 28 O 4.187119 4.784583 5.856182 6.545364 5.294926 29 O 3.215795 2.880286 4.408762 5.002638 4.319556 21 22 23 24 25 21 H 0.000000 22 C 5.702747 0.000000 23 F 6.419917 1.334970 0.000000 24 F 4.926050 1.341412 2.161431 0.000000 25 F 5.135842 1.341644 2.162464 2.162912 0.000000 26 S 7.068132 1.846729 2.637426 2.649707 2.647926 27 O 7.972263 2.602176 2.945973 3.778294 3.010999 28 O 7.751388 2.602807 3.000457 2.960273 3.777821 29 O 6.637169 2.617202 3.779065 3.029838 2.973739 26 27 28 29 26 S 0.000000 27 O 1.469939 0.000000 28 O 1.469938 2.481052 0.000000 29 O 1.469217 2.478357 2.479326 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7911749 0.3128368 0.2889737 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1431.5134120096 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1431.4908329377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00615 SCF Done: E(RwB97XD) = -1273.79298754 A.U. after 12 cycles Convg = 0.7015D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.32D+01 3.41D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.37D+00 3.79D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.59D-01 4.78D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.20D-03 1.04D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.05D-05 9.65D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.15D-07 5.31D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.31D-09 4.43D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.66D-12 3.67D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.91D-14 2.76D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.96D-16 1.94D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 620 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.50 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 0.000049557 0.000043340 -0.000007897 2 6 0.000120856 0.000037343 0.000120455 3 6 0.000283013 -0.000034463 -0.000028315 4 6 -0.000130041 -0.000389152 -0.000030875 5 6 0.000190661 -0.000055725 -0.000097325 6 6 0.000038825 0.000054433 0.000011086 7 1 -0.000393318 -0.000176546 0.000394058 8 1 0.000130854 0.000288099 -0.000084685 9 1 0.000117030 0.000060183 0.000082450 10 1 0.000007695 0.000160689 -0.000059145 11 6 -0.000046241 0.000088795 -0.000002214 12 1 -0.000103271 0.000176239 0.000033477 13 1 -0.000150998 0.000049940 -0.000065092 14 1 -0.000021603 0.000013279 -0.000047786 15 6 -0.000029841 0.000007777 -0.000013097 16 1 -0.000008149 -0.000025744 -0.000012899 17 1 -0.000018274 0.000026855 -0.000024528 18 1 -0.000025936 0.000027803 -0.000028699 19 1 0.000368909 0.000225550 0.000136598 20 1 0.000179426 -0.000015346 0.000451471 21 1 -0.000824135 -0.000388774 -0.000635432 22 6 0.000057268 -0.000011429 -0.000004537 23 9 0.000084563 -0.000030815 -0.000003593 24 9 0.000057700 0.000020252 -0.000000261 25 9 0.000057331 0.000006118 -0.000000670 26 16 0.000006359 -0.000037677 -0.000019583 27 8 0.000016363 -0.000059313 -0.000018766 28 8 0.000006138 -0.000059579 -0.000019494 29 8 -0.000020742 -0.000002135 -0.000024702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824135 RMS 0.000174153 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 = 0.14981 NET REACTION COORDINATE UP TO THIS POINT = 0.89821 # 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 0.891887 0.873601 -0.325470 2 6 0 0.709861 0.217451 0.825095 3 6 0 1.125765 -1.246611 0.909097 4 6 0 2.268171 -1.597781 0.115070 5 6 0 2.592135 -0.839183 -1.061296 6 6 0 1.513724 0.143611 -1.500733 7 1 0 3.502951 -0.311396 -0.685034 8 1 0 2.998398 -1.481180 -1.850940 9 1 0 1.944266 0.852580 -2.210679 10 1 0 0.737319 -0.410531 -2.042251 11 6 0 0.109546 0.737883 2.097217 12 1 0 0.777096 0.540217 2.943162 13 1 0 -0.079144 1.809441 2.053098 14 1 0 -0.843362 0.238998 2.294561 15 6 0 0.496365 2.295098 -0.591790 16 1 0 -0.138553 2.337451 -1.483337 17 1 0 -0.061088 2.743196 0.228955 18 1 0 1.383197 2.905055 -0.798174 19 1 0 1.156205 -1.665865 1.915909 20 1 0 0.362409 -1.865364 0.365766 21 1 0 2.904205 -2.433218 0.406374 22 6 0 -2.601487 -1.224057 -0.238939 23 9 0 -3.386325 -2.224967 -0.644373 24 9 0 -1.572201 -1.139565 -1.094805 25 9 0 -2.100634 -1.556348 0.960662 26 16 0 -3.543567 0.362235 -0.157293 27 8 0 -4.646796 0.038407 0.758534 28 8 0 -3.937707 0.579364 -1.556663 29 8 0 -2.562636 1.321478 0.368279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336962 0.000000 3 C 2.464580 1.524306 0.000000 4 C 2.862859 2.495502 1.434883 0.000000 5 C 2.523076 2.866688 2.489716 1.436753 0.000000 6 C 1.516842 2.461935 2.809005 2.492479 1.523798 7 H 2.889838 3.218931 3.011128 1.954388 1.117908 8 H 3.508482 3.909465 3.343588 2.100482 1.095787 9 H 2.159157 3.338124 3.848318 3.393861 2.145432 10 H 2.149471 2.935437 3.091986 2.899501 2.141579 11 C 2.549487 1.499840 2.526370 3.747518 4.315853 12 H 3.287594 2.143573 2.729788 3.846094 4.607905 13 H 2.734279 2.159850 3.478505 4.568917 4.883686 14 H 3.205990 2.138293 2.829135 4.219665 4.922082 15 C 1.499338 2.523839 3.897757 4.335141 3.799527 16 H 2.131975 3.247009 4.490851 4.881933 4.210199 17 H 2.170468 2.707238 4.217793 4.927727 4.640881 18 H 2.142811 3.211168 4.496374 4.678966 3.943359 19 H 3.397430 2.221705 1.091041 2.117575 3.407205 20 H 2.874036 2.160977 1.122842 1.940715 2.839230 21 H 3.939553 3.466485 2.196273 1.089657 2.189153 22 C 4.075698 3.764989 3.900116 4.896790 5.272391 23 F 5.292062 4.990339 4.871283 5.739637 6.151114 24 F 3.273598 3.276479 3.362455 4.052433 4.175290 25 F 4.063738 3.326202 3.241642 4.450078 5.159915 26 S 4.468000 4.367803 5.052547 6.139392 6.317235 27 O 5.705227 5.360062 5.915776 7.134979 7.515588 28 O 4.992733 5.234849 5.920549 6.785836 6.700485 29 O 3.551846 3.483791 4.526795 5.650034 5.769212 6 7 8 9 10 6 C 0.000000 7 H 2.197594 0.000000 8 H 2.228643 1.726935 0.000000 9 H 1.091800 2.472232 2.585932 0.000000 10 H 1.096869 3.082303 2.509058 1.755147 0.000000 11 C 3.907699 4.511884 5.371932 4.683730 4.341446 12 H 4.521959 4.617286 5.657176 5.293575 5.075416 13 H 4.235791 4.982642 5.961625 4.815555 4.729352 14 H 4.468692 5.298240 5.907903 5.333343 4.661371 15 C 2.547566 3.980209 4.701692 2.607313 3.079339 16 H 2.746499 4.573208 4.955557 2.659325 2.937847 17 H 3.497097 4.782079 5.615316 3.680719 3.967597 18 H 2.852402 3.853792 4.791268 2.553943 3.599722 19 H 3.882713 3.755889 4.197253 4.898197 4.173531 20 H 2.974109 3.658141 3.465519 4.065410 2.838246 21 H 3.494358 2.460039 2.451676 4.308934 3.844792 22 C 4.516369 6.188385 5.832955 5.372527 3.880899 23 F 5.509445 7.150212 6.540161 6.351363 4.717062 24 F 3.366637 5.158579 4.645301 4.192774 2.600581 25 F 4.691685 5.971464 5.823306 5.676404 4.287699 26 S 5.237252 7.098289 7.004565 5.879894 4.740909 27 O 6.562572 8.283998 8.219945 7.274696 6.085608 28 O 5.469104 7.544308 7.241685 5.924525 4.803285 29 O 4.636516 6.369230 6.610971 5.213738 4.438493 11 12 13 14 15 11 C 0.000000 12 H 1.095590 0.000000 13 H 1.088938 1.770958 0.000000 14 H 1.093556 1.771242 1.763129 0.000000 15 C 3.131342 3.956551 2.750000 3.788593 0.000000 16 H 3.929444 4.864396 3.576128 4.378672 1.095340 17 H 2.746051 3.594800 2.049322 3.339115 1.088654 18 H 3.834333 4.467372 3.386527 4.650853 1.095953 19 H 2.627998 2.462878 3.690889 2.787498 4.734254 20 H 3.136679 3.549894 4.067708 3.098785 4.271334 21 H 4.552467 4.449854 5.441712 4.974962 5.399166 22 C 4.081242 4.965204 4.562648 3.413233 4.701663 23 F 5.340029 6.152293 5.872839 4.601643 5.958945 24 F 4.067197 4.964477 4.564553 3.730877 4.040902 25 F 3.382329 4.075195 4.075337 2.565791 4.897769 26 S 4.309195 5.320961 4.356886 3.649368 4.499532 27 O 4.990404 5.868817 5.067139 4.106790 5.776515 28 O 5.454926 6.517616 5.425123 4.952044 4.851362 29 O 3.235795 4.288846 3.040470 2.799684 3.350694 16 17 18 19 20 16 H 0.000000 17 H 1.761412 0.000000 18 H 1.762766 1.779649 0.000000 19 H 5.409048 4.875185 5.320815 0.000000 20 H 4.618852 4.629999 5.015342 1.752955 0.000000 21 H 5.965624 5.968224 5.679926 2.433728 2.604772 22 C 4.505430 4.734094 5.765415 4.354172 3.092187 23 F 5.662821 6.041734 7.006363 5.244255 3.899064 24 F 3.780997 4.371685 5.018098 4.097022 2.530369 25 F 4.998456 4.814688 5.927453 3.395804 2.552641 26 S 4.153792 4.236251 5.581188 5.522609 4.526857 27 O 5.534965 5.350239 6.855787 6.157831 5.373150 28 O 4.186862 4.785266 5.856292 6.561078 5.306922 29 O 3.215099 2.880701 4.408847 5.014893 4.325721 21 22 23 24 25 21 H 0.000000 22 C 5.673724 0.000000 23 F 6.381082 1.334979 0.000000 24 F 4.895436 1.341296 2.161489 0.000000 25 F 5.111218 1.341758 2.162450 2.162845 0.000000 26 S 7.050251 1.846755 2.637345 2.649644 2.648177 27 O 7.953022 2.602318 2.946149 3.778309 3.011153 28 O 7.729225 2.602730 3.000095 2.960346 3.777966 29 O 6.632161 2.617245 3.779048 3.029572 2.974264 26 27 28 29 26 S 0.000000 27 O 1.469938 0.000000 28 O 1.469941 2.481043 0.000000 29 O 1.469217 2.478365 2.479305 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7901492 0.3130204 0.2890709 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1431.4542076135 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1431.4316336866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00616 SCF Done: E(RwB97XD) = -1273.79320779 A.U. after 12 cycles Convg = 0.6746D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.31D+01 3.41D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.36D+00 3.82D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.59D-01 4.83D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.20D-03 1.04D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.05D-05 9.55D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.14D-07 5.32D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 74 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.30D-09 4.70D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.66D-12 3.75D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.89D-14 2.73D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.94D-16 1.92D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 617 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.49 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 0.000054209 0.000039092 0.000003936 2 6 0.000131134 0.000053209 0.000108739 3 6 0.000254448 -0.000065504 -0.000032587 4 6 -0.000164424 -0.000385543 -0.000032201 5 6 0.000158922 -0.000046375 -0.000073062 6 6 0.000043625 0.000062578 0.000007144 7 1 -0.000373863 -0.000190093 0.000345565 8 1 0.000104243 0.000248944 -0.000080742 9 1 0.000135099 0.000069592 0.000094055 10 1 0.000013860 0.000186172 -0.000068099 11 6 -0.000031591 0.000086530 0.000001513 12 1 -0.000091339 0.000178954 0.000037087 13 1 -0.000137239 0.000046329 -0.000065483 14 1 -0.000004547 0.000011606 -0.000044352 15 6 -0.000032296 0.000004871 -0.000012410 16 1 -0.000012944 -0.000038227 -0.000011178 17 1 -0.000029555 0.000019168 -0.000024733 18 1 -0.000037557 0.000031767 -0.000027987 19 1 0.000377863 0.000221670 0.000120996 20 1 0.000135891 -0.000008121 0.000463047 21 1 -0.000804169 -0.000338269 -0.000596622 22 6 0.000063985 -0.000011804 -0.000009599 23 9 0.000094686 -0.000032582 -0.000012180 24 9 0.000072000 0.000024920 0.000002296 25 9 0.000061904 0.000004048 -0.000006808 26 16 0.000010029 -0.000040306 -0.000020637 27 8 0.000022843 -0.000065477 -0.000017062 28 8 0.000004071 -0.000062376 -0.000019783 29 8 -0.000019287 -0.000004776 -0.000028852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804169 RMS 0.000167712 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 = 0.14982 NET REACTION COORDINATE UP TO THIS POINT = 1.04803 # 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 0.894883 0.875657 -0.323675 2 6 0 0.714944 0.220408 0.828222 3 6 0 1.134223 -1.239828 0.915723 4 6 0 2.257165 -1.609994 0.104113 5 6 0 2.588754 -0.843703 -1.065027 6 6 0 1.516145 0.147463 -1.500387 7 1 0 3.491375 -0.317639 -0.663672 8 1 0 3.005363 -1.471236 -1.859495 9 1 0 1.952447 0.857691 -2.205575 10 1 0 0.738272 -0.399821 -2.046758 11 6 0 0.107918 0.742078 2.096946 12 1 0 0.773112 0.550002 2.946016 13 1 0 -0.086325 1.812436 2.049441 14 1 0 -0.843413 0.239302 2.292219 15 6 0 0.495319 2.295582 -0.592116 16 1 0 -0.139483 2.334780 -1.483929 17 1 0 -0.063139 2.744037 0.227672 18 1 0 1.380712 2.907257 -0.799673 19 1 0 1.177182 -1.655150 1.924118 20 1 0 0.365002 -1.868068 0.389266 21 1 0 2.872098 -2.466639 0.378386 22 6 0 -2.597714 -1.224616 -0.239646 23 9 0 -3.380512 -2.226897 -0.645636 24 9 0 -1.567937 -1.138096 -1.094552 25 9 0 -2.097107 -1.556308 0.960364 26 16 0 -3.542819 0.359919 -0.158499 27 8 0 -4.645393 0.034468 0.757535 28 8 0 -3.937453 0.575701 -1.557938 29 8 0 -2.563620 1.321214 0.366556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337384 0.000000 3 C 2.463466 1.521755 0.000000 4 C 2.866579 2.500630 1.434131 0.000000 5 C 2.524876 2.868430 2.489166 1.436677 0.000000 6 C 1.516866 2.463669 2.812122 2.492426 1.523954 7 H 2.877729 3.197470 2.983469 1.944980 1.119176 8 H 3.510096 3.915546 3.355078 2.105899 1.094778 9 H 2.158776 3.337884 3.848582 3.393668 2.144873 10 H 2.149508 2.941214 3.104623 2.897896 2.141287 11 C 2.548836 1.500093 2.525181 3.758043 4.320569 12 H 3.288124 2.144077 2.730564 3.865800 4.618164 13 H 2.733497 2.160547 3.477265 4.581406 4.889891 14 H 3.204609 2.138251 2.827297 4.221527 4.921765 15 C 1.499299 2.524270 3.896267 4.340778 3.802791 16 H 2.131934 3.247562 4.489819 4.881295 4.209692 17 H 2.170861 2.708279 4.216428 4.935247 4.644942 18 H 2.142429 3.211299 4.494624 4.689408 3.949617 19 H 3.396653 2.220894 1.091421 2.116796 3.403817 20 H 2.883935 2.162608 1.124075 1.930854 2.847695 21 H 3.946291 3.475038 2.194084 1.089591 2.190354 22 C 4.076326 3.768572 3.906720 4.882267 5.265528 23 F 5.292306 4.993427 4.878010 5.720673 6.141762 24 F 3.273367 3.279350 3.369455 4.036198 4.167207 25 F 4.063892 3.328936 3.247099 4.437988 5.154349 26 S 4.470623 4.372828 5.058445 6.131015 6.314007 27 O 5.707125 5.364027 5.920542 7.125765 7.511711 28 O 4.996483 5.240686 5.927650 6.775911 6.696942 29 O 3.554741 3.489110 4.531508 5.648082 5.769164 6 7 8 9 10 6 C 0.000000 7 H 2.194982 0.000000 8 H 2.228658 1.731180 0.000000 9 H 1.091821 2.475312 2.579206 0.000000 10 H 1.096872 3.082087 2.514498 1.755215 0.000000 11 C 3.908641 4.493528 5.380276 4.682664 4.344141 12 H 4.525995 4.601261 5.671092 5.293807 5.082437 13 H 4.235720 4.969723 5.968318 4.813864 4.727884 14 H 4.467640 5.276160 5.914029 5.331922 4.662287 15 C 2.545870 3.976229 4.700583 2.606531 3.072491 16 H 2.743307 4.570698 4.951451 2.660590 2.926649 17 H 3.496072 4.775241 5.616093 3.679889 3.962213 18 H 2.850579 3.856598 4.788936 2.550326 3.592313 19 H 3.884784 3.720361 4.206162 4.895894 4.187643 20 H 2.993040 3.645095 3.490832 4.084476 2.868675 21 H 3.493126 2.467304 2.452896 4.309732 3.834876 22 C 4.516182 6.170851 5.837739 5.376322 3.882620 23 F 5.508670 7.132210 6.543995 6.355198 4.718658 24 F 3.365847 5.143486 4.648784 4.196503 2.601989 25 F 4.691879 5.950036 5.830441 5.678860 4.291809 26 S 5.238218 7.084785 7.008937 5.885257 4.740302 27 O 6.563196 8.267455 8.224965 7.279369 6.085763 28 O 5.470688 7.535599 7.244555 5.932105 4.801353 29 O 4.637634 6.356900 6.615637 5.217813 4.437176 11 12 13 14 15 11 C 0.000000 12 H 1.095580 0.000000 13 H 1.088877 1.770937 0.000000 14 H 1.093593 1.771197 1.762633 0.000000 15 C 3.129617 3.955072 2.747646 3.786802 0.000000 16 H 3.926903 4.862373 3.572166 4.375595 1.095372 17 H 2.744319 3.592005 2.046279 3.338394 1.088595 18 H 3.833849 4.467215 3.386484 4.650215 1.095968 19 H 2.630570 2.463786 3.692738 2.794146 4.733355 20 H 3.129716 3.542680 4.062756 3.085855 4.279728 21 H 4.570558 4.483145 5.463989 4.978945 5.410148 22 C 4.080195 4.965901 4.557486 3.410420 4.699242 23 F 5.339074 6.153350 5.867821 4.598913 5.956320 24 F 4.065612 4.965518 4.559112 3.727247 4.037277 25 F 3.381795 4.076459 4.071582 2.563163 4.895705 26 S 4.308243 5.319906 4.351110 3.647925 4.499042 27 O 4.988858 5.866466 5.061156 4.105151 5.775908 28 O 5.454437 6.517337 5.419768 4.950753 4.851831 29 O 3.235238 4.287442 3.034863 2.799611 3.350455 16 17 18 19 20 16 H 0.000000 17 H 1.761504 0.000000 18 H 1.762648 1.779546 0.000000 19 H 5.409985 4.875364 5.317520 0.000000 20 H 4.628963 4.634752 5.024835 1.749497 0.000000 21 H 5.965858 5.982431 5.700071 2.433216 2.577583 22 C 4.501159 4.732088 5.763147 4.372307 3.096327 23 F 5.658260 6.039686 7.003750 5.263374 3.902391 24 F 3.775309 4.368483 5.014614 4.112832 2.543782 25 F 4.994740 4.813194 5.925906 3.414610 2.546631 26 S 4.152052 4.235720 5.580430 5.538610 4.531560 27 O 5.533428 5.349726 6.855053 6.173986 5.372087 28 O 4.186217 4.785435 5.856107 6.577302 5.317398 29 O 3.213728 2.880298 4.408330 5.027757 4.329995 21 22 23 24 25 21 H 0.000000 22 C 5.642998 0.000000 23 F 6.340444 1.334979 0.000000 24 F 4.862970 1.341190 2.161583 0.000000 25 F 5.085312 1.341883 2.162418 2.162777 0.000000 26 S 7.030564 1.846770 2.637283 2.649604 2.648370 27 O 7.931706 2.602432 2.946622 3.778342 3.010892 28 O 7.705528 2.602678 2.999505 2.960816 3.778118 29 O 6.625330 2.617230 3.779013 3.028931 2.974958 26 27 28 29 26 S 0.000000 27 O 1.469934 0.000000 28 O 1.469941 2.481034 0.000000 29 O 1.469218 2.478378 2.479291 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7890967 0.3132618 0.2892192 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1431.4390894994 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1431.4165195197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00617 SCF Done: E(RwB97XD) = -1273.79341441 A.U. after 12 cycles Convg = 0.6452D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.31D+01 3.41D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.34D+00 3.84D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.58D-01 4.86D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.19D-03 1.05D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.04D-05 9.41D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.14D-07 5.28D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 75 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.30D-09 4.86D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.62D-12 3.78D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.85D-14 2.76D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.91D-16 1.99D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 618 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.53 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 0.000053475 0.000035871 0.000009876 2 6 0.000123147 0.000058269 0.000089327 3 6 0.000199139 -0.000110462 -0.000049024 4 6 -0.000159435 -0.000321382 -0.000025772 5 6 0.000111150 -0.000043582 -0.000051864 6 6 0.000045009 0.000067299 0.000002341 7 1 -0.000330037 -0.000204841 0.000272412 8 1 0.000060316 0.000185473 -0.000072810 9 1 0.000146484 0.000075195 0.000103959 10 1 0.000022336 0.000212184 -0.000076132 11 6 -0.000014404 0.000080298 0.000005995 12 1 -0.000070070 0.000170135 0.000035676 13 1 -0.000113163 0.000039577 -0.000059507 14 1 0.000013675 0.000009438 -0.000034342 15 6 -0.000032823 0.000004072 -0.000009745 16 1 -0.000016308 -0.000045788 -0.000007153 17 1 -0.000039368 0.000011575 -0.000022236 18 1 -0.000047532 0.000037066 -0.000023800 19 1 0.000366324 0.000204191 0.000090698 20 1 0.000082289 0.000012639 0.000471856 21 1 -0.000748809 -0.000271561 -0.000525210 22 6 0.000071346 -0.000012200 -0.000013858 23 9 0.000106710 -0.000032422 -0.000026643 24 9 0.000078989 0.000026409 0.000011167 25 9 0.000061557 -0.000001659 -0.000005902 26 16 0.000014619 -0.000042580 -0.000021090 27 8 0.000028250 -0.000070623 -0.000016691 28 8 0.000005135 -0.000065213 -0.000020266 29 8 -0.000018002 -0.000007380 -0.000031264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748809 RMS 0.000152933 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= -0.0000298481 Current lowest Hessian eigenvalue = 0.0000380786 Pt 8 Step number 1 out of a maximum of 40 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14981 NET REACTION COORDINATE UP TO THIS POINT = 1.19785 # 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 0.898174 0.877907 -0.321708 2 6 0 0.720326 0.223394 0.831399 3 6 0 1.141358 -1.233905 0.921901 4 6 0 2.244993 -1.621660 0.093215 5 6 0 2.584518 -0.848590 -1.068955 6 6 0 1.519011 0.152177 -1.500131 7 1 0 3.480329 -0.326060 -0.645292 8 1 0 3.009297 -1.463749 -1.867576 9 1 0 1.962377 0.863967 -2.199371 10 1 0 0.739476 -0.386603 -2.052538 11 6 0 0.107106 0.746346 2.096887 12 1 0 0.770196 0.560065 2.948875 13 1 0 -0.092776 1.815445 2.045894 14 1 0 -0.842480 0.239563 2.290480 15 6 0 0.493923 2.296091 -0.592226 16 1 0 -0.140701 2.331632 -1.484362 17 1 0 -0.065985 2.744564 0.226476 18 1 0 1.377502 2.910011 -0.800934 19 1 0 1.199114 -1.644326 1.932051 20 1 0 0.364345 -1.870400 0.415332 21 1 0 2.839241 -2.497603 0.351496 22 6 0 -2.593188 -1.225345 -0.240624 23 9 0 -3.373461 -2.229106 -0.647791 24 9 0 -1.562570 -1.136296 -1.094055 25 9 0 -2.093272 -1.556627 0.959965 26 16 0 -3.541764 0.357145 -0.159926 27 8 0 -4.643532 0.029744 0.756372 28 8 0 -3.937014 0.571457 -1.559417 29 8 0 -2.564542 1.320759 0.364563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337787 0.000000 3 C 2.462814 1.519599 0.000000 4 C 2.869480 2.504746 1.433557 0.000000 5 C 2.526445 2.869793 2.488913 1.436508 0.000000 6 C 1.516840 2.465563 2.816040 2.492448 1.524058 7 H 2.867362 3.178071 2.958219 1.936499 1.120270 8 H 3.511396 3.920499 3.364997 2.110402 1.093917 9 H 2.158319 3.337454 3.849349 3.393253 2.144237 10 H 2.149405 2.947806 3.118770 2.897621 2.141273 11 C 2.548077 1.500325 2.524216 3.767322 4.324806 12 H 3.288483 2.144654 2.732163 3.884553 4.628070 13 H 2.732490 2.161193 3.476346 4.592582 4.895637 14 H 3.203262 2.138116 2.824842 4.221921 4.920792 15 C 1.499281 2.524686 3.895206 4.345670 3.806162 16 H 2.131746 3.247889 4.488523 4.879427 4.208704 17 H 2.171294 2.709339 4.215390 4.941892 4.649093 18 H 2.142163 3.211589 4.493993 4.699796 3.956742 19 H 3.395829 2.220147 1.091872 2.115584 3.399791 20 H 2.895063 2.164210 1.124939 1.924180 2.859435 21 H 3.951584 3.481944 2.192054 1.089549 2.191304 22 C 4.076744 3.771929 3.911314 4.865851 5.257063 23 F 5.292137 4.996183 4.882412 5.699571 6.130311 24 F 3.272429 3.281425 3.374143 4.017801 4.157132 25 F 4.064282 3.331867 3.250913 4.424481 5.147772 26 S 4.473300 4.377902 5.062947 6.120973 6.309633 27 O 5.708952 5.367876 5.923611 7.114681 7.506530 28 O 5.000487 5.246710 5.933477 6.764479 6.692344 29 O 3.557736 3.494638 4.535486 5.644739 5.768350 6 7 8 9 10 6 C 0.000000 7 H 2.192311 0.000000 8 H 2.228718 1.734990 0.000000 9 H 1.091860 2.476995 2.573790 0.000000 10 H 1.096865 3.081604 2.519235 1.755270 0.000000 11 C 3.909610 4.477525 5.387411 4.681207 4.347550 12 H 4.529984 4.587818 5.683978 5.293213 5.090311 13 H 4.235399 4.959395 5.974213 4.811574 4.726394 14 H 4.466879 5.255983 5.918352 5.330654 4.664384 15 C 2.543907 3.974557 4.700002 2.605811 3.064254 16 H 2.739510 4.569379 4.947147 2.662370 2.913132 17 H 3.494833 4.771274 5.617145 3.679081 3.955614 18 H 2.848605 3.862416 4.788555 2.546370 3.583470 19 H 3.887111 3.685711 4.212664 4.893134 4.203581 20 H 3.015471 3.635831 3.517500 4.106963 2.903921 21 H 3.491828 2.473900 2.453988 4.309985 3.826842 22 C 4.515983 6.153054 5.838805 5.380993 3.884993 23 F 5.507564 7.113088 6.543183 6.359691 4.720633 24 F 3.364699 5.127251 4.648390 4.200956 2.603871 25 F 4.692618 5.929264 5.834366 5.682338 4.297510 26 S 5.239237 7.071926 7.010573 5.891670 4.739637 27 O 6.563819 8.251568 8.226872 7.284942 6.086057 28 O 5.472433 7.527160 7.244879 5.941205 4.799021 29 O 4.638757 6.346044 6.618430 5.222587 4.435538 11 12 13 14 15 11 C 0.000000 12 H 1.095570 0.000000 13 H 1.088818 1.770896 0.000000 14 H 1.093627 1.771138 1.762180 0.000000 15 C 3.127725 3.953417 2.744979 3.784874 0.000000 16 H 3.924268 4.860224 3.568116 4.372491 1.095408 17 H 2.742494 3.589247 2.043101 3.337377 1.088531 18 H 3.833108 4.466781 3.385885 4.649349 1.095978 19 H 2.633432 2.465206 3.694855 2.801002 4.732457 20 H 3.121083 3.534221 4.056247 3.069943 4.288543 21 H 4.586301 4.514052 5.483620 4.980644 5.419468 22 C 4.079596 4.967187 4.552650 3.408434 4.696210 23 F 5.338625 6.155110 5.863209 4.597133 5.952911 24 F 4.063776 4.966360 4.553279 3.723788 4.032652 25 F 3.382002 4.078676 4.068426 2.561455 4.893496 26 S 4.308008 5.319664 4.346010 3.647527 4.498129 27 O 4.987891 5.864875 5.055786 4.104328 5.774815 28 O 5.454727 6.517872 5.415158 4.950556 4.852116 29 O 3.235520 4.286933 3.030051 2.800649 3.349765 16 17 18 19 20 16 H 0.000000 17 H 1.761552 0.000000 18 H 1.762537 1.779494 0.000000 19 H 5.410659 4.875635 5.314416 0.000000 20 H 4.639071 4.638830 5.035684 1.745963 0.000000 21 H 5.964222 5.994689 5.719010 2.432335 2.553933 22 C 4.495960 4.729177 5.760337 4.390628 3.097317 23 F 5.652514 6.036649 7.000401 5.282612 3.902575 24 F 3.768366 4.364018 5.010244 4.128234 2.555417 25 F 4.990573 4.811252 5.924347 3.434014 2.536722 26 S 4.149694 4.234397 5.579175 5.555014 4.533273 27 O 5.531281 5.348361 6.853757 6.190415 5.367093 28 O 4.185193 4.785047 5.855613 6.593926 5.325785 29 O 3.211759 2.879075 4.407245 5.041215 4.331795 21 22 23 24 25 21 H 0.000000 22 C 5.610752 0.000000 23 F 6.298280 1.334971 0.000000 24 F 4.828946 1.341062 2.161645 0.000000 25 F 5.058197 1.342042 2.162404 2.162711 0.000000 26 S 7.009164 1.846776 2.637239 2.649561 2.648548 27 O 7.908432 2.602530 2.947399 3.778367 3.010290 28 O 7.680388 2.602611 2.998634 2.961582 3.778281 29 O 6.616716 2.617196 3.778988 3.027976 2.975894 26 27 28 29 26 S 0.000000 27 O 1.469927 0.000000 28 O 1.469941 2.481028 0.000000 29 O 1.469219 2.478393 2.479281 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7879931 0.3135856 0.2894391 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1431.4823954805 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1431.4598284256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00618 SCF Done: E(RwB97XD) = -1273.79359790 A.U. after 12 cycles Convg = 0.6320D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.30D+01 3.41D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.34D+00 3.86D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.58D-01 4.90D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.19D-03 1.06D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.03D-05 9.25D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.13D-07 5.22D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 75 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.30D-09 4.93D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.59D-12 3.79D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.82D-14 2.82D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.89D-16 2.07D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 618 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.60 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 0.000046832 0.000033043 0.000012728 2 6 0.000106640 0.000059966 0.000067395 3 6 0.000131625 -0.000152454 -0.000054037 4 6 -0.000157476 -0.000272103 0.000000638 5 6 0.000052862 -0.000040631 -0.000036388 6 6 0.000044013 0.000069940 -0.000004548 7 1 -0.000263050 -0.000200317 0.000187314 8 1 0.000006182 0.000107908 -0.000069559 9 1 0.000149583 0.000075389 0.000113933 10 1 0.000035892 0.000229864 -0.000084543 11 6 0.000000057 0.000071196 0.000010239 12 1 -0.000044478 0.000151957 0.000029277 13 1 -0.000085736 0.000032633 -0.000048115 14 1 0.000027196 0.000008488 -0.000018248 15 6 -0.000031954 0.000005492 -0.000005694 16 1 -0.000018117 -0.000044501 -0.000002113 17 1 -0.000047180 0.000005304 -0.000017039 18 1 -0.000053942 0.000041308 -0.000015177 19 1 0.000334199 0.000183320 0.000047710 20 1 0.000045589 0.000035873 0.000462036 21 1 -0.000655452 -0.000178060 -0.000437720 22 6 0.000076699 -0.000014353 -0.000019358 23 9 0.000112696 -0.000033263 -0.000034985 24 9 0.000076036 0.000026811 0.000013505 25 9 0.000068810 -0.000003394 -0.000008009 26 16 0.000018726 -0.000045266 -0.000020820 27 8 0.000031893 -0.000075503 -0.000017329 28 8 0.000007767 -0.000066721 -0.000020253 29 8 -0.000015911 -0.000011930 -0.000030841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655452 RMS 0.000133965 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 = 0.14979 NET REACTION COORDINATE UP TO THIS POINT = 1.34764 # 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 0.901466 0.880356 -0.319637 2 6 0 0.725555 0.226375 0.834480 3 6 0 1.146707 -1.228960 0.927620 4 6 0 2.231691 -1.632565 0.082691 5 6 0 2.579022 -0.854013 -1.073148 6 6 0 1.522219 0.157853 -1.500000 7 1 0 3.470227 -0.337047 -0.630862 8 1 0 3.009128 -1.459528 -1.875349 9 1 0 1.974278 0.871585 -2.191764 10 1 0 0.741052 -0.370490 -2.060099 11 6 0 0.107096 0.750687 2.097100 12 1 0 0.768675 0.570252 2.951514 13 1 0 -0.098326 1.818507 2.042680 14 1 0 -0.840566 0.239908 2.289788 15 6 0 0.492107 2.296746 -0.592000 16 1 0 -0.142180 2.328383 -1.484572 17 1 0 -0.069778 2.744770 0.225507 18 1 0 1.373552 2.913433 -0.801596 19 1 0 1.221582 -1.633386 1.939625 20 1 0 0.360103 -1.872374 0.444032 21 1 0 2.806659 -2.525282 0.326460 22 6 0 -2.587628 -1.226270 -0.242005 23 9 0 -3.364872 -2.231849 -0.650435 24 9 0 -1.556255 -1.134105 -1.093915 25 9 0 -2.088202 -1.557003 0.959171 26 16 0 -3.540353 0.353717 -0.161576 27 8 0 -4.641137 0.023837 0.755002 28 8 0 -3.936342 0.566470 -1.561095 29 8 0 -2.565479 1.319994 0.362383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338141 0.000000 3 C 2.462724 1.517908 0.000000 4 C 2.871609 2.507846 1.433175 0.000000 5 C 2.527848 2.870823 2.489013 1.436227 0.000000 6 C 1.516774 2.467624 2.820921 2.492761 1.524109 7 H 2.859627 3.161945 2.936515 1.929118 1.121212 8 H 3.512483 3.924302 3.373189 2.113828 1.093236 9 H 2.157745 3.336728 3.850677 3.392664 2.143526 10 H 2.149316 2.955517 3.134963 2.899377 2.141495 11 C 2.547244 1.500534 2.523386 3.775134 4.328505 12 H 3.288499 2.145214 2.734268 3.901662 4.637218 13 H 2.731346 2.161807 3.475705 4.602221 4.900913 14 H 3.202179 2.137952 2.821760 4.220924 4.919308 15 C 1.499305 2.525030 3.894656 4.349809 3.809724 16 H 2.131443 3.247984 4.487158 4.876544 4.207357 17 H 2.171758 2.710298 4.214656 4.947546 4.653374 18 H 2.142090 3.211997 4.494560 4.710039 3.964915 19 H 3.394943 2.219482 1.092392 2.113888 3.395124 20 H 2.907540 2.165815 1.125426 1.921175 2.874456 21 H 3.955449 3.487219 2.190271 1.089475 2.191772 22 C 4.076478 3.774411 3.913219 4.847301 5.246299 23 F 5.291209 4.997943 4.883686 5.676102 6.116127 24 F 3.270773 3.282723 3.376626 3.997674 4.144805 25 F 4.063765 3.333649 3.251653 4.408560 5.138823 26 S 4.475722 4.382501 5.065545 6.109130 6.303676 27 O 5.710422 5.371100 5.924393 7.101509 7.499564 28 O 5.004411 5.252402 5.937563 6.751475 6.686243 29 O 3.560637 3.499969 4.538390 5.639918 5.766537 6 7 8 9 10 6 C 0.000000 7 H 2.189763 0.000000 8 H 2.228835 1.738196 0.000000 9 H 1.091928 2.476907 2.570043 0.000000 10 H 1.096851 3.080947 2.522757 1.755259 0.000000 11 C 3.910646 4.464928 5.393254 4.679245 4.352154 12 H 4.533638 4.577662 5.695458 5.291275 5.099218 13 H 4.234917 4.952657 5.979359 4.808624 4.725364 14 H 4.466764 5.238894 5.920861 5.329791 4.668578 15 C 2.541743 3.975874 4.700210 2.605217 3.054740 16 H 2.735263 4.569772 4.942845 2.664915 2.897455 17 H 3.493418 4.771016 5.618664 3.678340 3.947947 18 H 2.846593 3.871798 4.790704 2.542161 3.573239 19 H 3.889722 3.652985 4.216583 4.889765 4.221802 20 H 3.041644 3.631184 3.545039 4.133073 2.944733 21 H 3.490696 2.478943 2.454544 4.309642 3.821718 22 C 4.515439 6.135106 5.834886 5.386422 3.888179 23 F 5.506006 7.092901 6.536419 6.365024 4.723391 24 F 3.363193 5.110308 4.643195 4.206273 2.606576 25 F 4.692909 5.908691 5.833248 5.685963 4.304473 26 S 5.240170 7.060142 7.008607 5.899237 4.739124 27 O 6.564294 8.236812 8.224699 7.291490 6.086727 28 O 5.474175 7.519238 7.241752 5.951997 4.796344 29 O 4.639862 6.337355 6.618869 5.228205 4.433882 11 12 13 14 15 11 C 0.000000 12 H 1.095567 0.000000 13 H 1.088760 1.770822 0.000000 14 H 1.093658 1.771063 1.761805 0.000000 15 C 3.125666 3.951426 2.742055 3.783028 0.000000 16 H 3.921687 4.857935 3.564183 4.369813 1.095447 17 H 2.740531 3.586453 2.039827 3.336121 1.088466 18 H 3.831947 4.465670 3.384552 4.648302 1.095983 19 H 2.636415 2.466793 3.697072 2.807900 4.731511 20 H 3.110803 3.524318 4.048263 3.051255 4.297947 21 H 4.599432 4.541654 5.500259 4.980280 5.427032 22 C 4.079375 4.968986 4.548304 3.407620 4.692431 23 F 5.338449 6.157274 5.859059 4.596370 5.948771 24 F 4.062235 4.967457 4.547714 3.721501 4.027213 25 F 3.382255 4.081225 4.065423 2.560474 4.890348 26 S 4.308490 5.320333 4.341878 3.648423 4.496817 27 O 4.987510 5.864239 5.051344 4.104460 5.773277 28 O 5.455797 6.519267 5.411576 4.951745 4.852233 29 O 3.236666 4.287458 3.026343 2.802998 3.348690 16 17 18 19 20 16 H 0.000000 17 H 1.761530 0.000000 18 H 1.762436 1.779491 0.000000 19 H 5.411153 4.875865 5.311398 0.000000 20 H 4.649533 4.642259 5.048031 1.742429 0.000000 21 H 5.961002 6.004792 5.736369 2.431100 2.534906 22 C 4.489961 4.725176 5.756842 4.408552 3.094707 23 F 5.645994 6.032550 6.996388 5.301144 3.899041 24 F 3.760458 4.358458 5.005176 4.143431 2.565688 25 F 4.985489 4.808071 5.921895 3.452795 2.521711 26 S 4.146951 4.232240 5.577475 5.571324 4.531645 27 O 5.528765 5.346135 6.851952 6.206544 5.357679 28 O 4.184001 4.784063 5.854917 6.610491 5.331786 29 O 3.209434 2.877020 4.405662 5.054896 4.330925 21 22 23 24 25 21 H 0.000000 22 C 5.577537 0.000000 23 F 6.255256 1.334959 0.000000 24 F 4.794566 1.340886 2.161669 0.000000 25 F 5.029668 1.342249 2.162437 2.162631 0.000000 26 S 6.986514 1.846758 2.637220 2.649436 2.648711 27 O 7.883611 2.602631 2.948258 3.778335 3.009687 28 O 7.654402 2.602489 2.997744 2.962267 3.778425 29 O 6.606611 2.617105 3.778945 3.026870 2.976754 26 27 28 29 26 S 0.000000 27 O 1.469919 0.000000 28 O 1.469940 2.481027 0.000000 29 O 1.469219 2.478413 2.479281 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7868404 0.3140251 0.2897620 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1431.6119528431 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1431.5893871104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00619 SCF Done: E(RwB97XD) = -1273.79375443 A.U. after 12 cycles Convg = 0.6673D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.31D+01 3.42D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.33D+00 3.88D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.58D-01 5.04D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.19D-03 1.07D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.02D-05 9.10D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.12D-07 5.26D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.30D-09 4.90D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.56D-12 3.75D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.80D-14 2.88D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.86D-16 2.12D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 620 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.69 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 0.000035607 0.000028787 0.000011943 2 6 0.000081423 0.000054537 0.000047007 3 6 0.000046986 -0.000186254 -0.000046159 4 6 -0.000145441 -0.000223226 0.000004585 5 6 -0.000004054 -0.000037170 -0.000030522 6 6 0.000043886 0.000071730 -0.000018013 7 1 -0.000193233 -0.000195057 0.000112481 8 1 -0.000043024 0.000038336 -0.000069609 9 1 0.000142569 0.000066240 0.000124114 10 1 0.000055228 0.000239654 -0.000089038 11 6 0.000009383 0.000060372 0.000013362 12 1 -0.000019058 0.000126835 0.000020925 13 1 -0.000059372 0.000026091 -0.000034685 14 1 0.000034462 0.000008868 -0.000000381 15 6 -0.000029379 0.000007891 -0.000000122 16 1 -0.000016554 -0.000035803 0.000002600 17 1 -0.000052081 -0.000000194 -0.000010262 18 1 -0.000055093 0.000043068 -0.000001971 19 1 0.000283521 0.000162767 -0.000001195 20 1 0.000052025 0.000065544 0.000440077 21 1 -0.000532914 -0.000101279 -0.000326664 22 6 0.000081246 -0.000014356 -0.000021897 23 9 0.000115662 -0.000034338 -0.000033578 24 9 0.000064625 0.000033720 0.000001900 25 9 0.000053723 -0.000000085 -0.000011057 26 16 0.000021651 -0.000046899 -0.000019272 27 8 0.000034680 -0.000079854 -0.000017475 28 8 0.000009159 -0.000064914 -0.000018991 29 8 -0.000015634 -0.000015011 -0.000028105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532914 RMS 0.000114112 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 = 0.14975 NET REACTION COORDINATE UP TO THIS POINT = 1.49739 # 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 0.904570 0.882903 -0.317578 2 6 0 0.730262 0.229215 0.837283 3 6 0 1.150508 -1.224907 0.933014 4 6 0 2.217865 -1.642546 0.072849 5 6 0 2.572112 -0.860253 -1.077816 6 6 0 1.525880 0.164492 -1.500047 7 1 0 3.461574 -0.351240 -0.620917 8 1 0 3.004304 -1.459048 -1.883252 9 1 0 1.988461 0.880584 -2.182515 10 1 0 0.743341 -0.351250 -2.069871 11 6 0 0.107794 0.754960 2.097563 12 1 0 0.768720 0.580206 2.953679 13 1 0 -0.102853 1.821539 2.039975 14 1 0 -0.837804 0.240356 2.290398 15 6 0 0.489898 2.297569 -0.591319 16 1 0 -0.143660 2.325467 -1.484581 17 1 0 -0.074656 2.744469 0.224890 18 1 0 1.369006 2.917532 -0.801073 19 1 0 1.244372 -1.622194 1.946864 20 1 0 0.353455 -1.874173 0.474952 21 1 0 2.775957 -2.548998 0.304384 22 6 0 -2.581533 -1.227291 -0.243916 23 9 0 -3.355141 -2.235083 -0.653765 24 9 0 -1.549524 -1.131273 -1.094263 25 9 0 -2.082671 -1.557337 0.957928 26 16 0 -3.538993 0.349700 -0.163451 27 8 0 -4.638585 0.016723 0.753429 28 8 0 -3.935861 0.560976 -1.562946 29 8 0 -2.566798 1.318901 0.360100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338430 0.000000 3 C 2.463195 1.516655 0.000000 4 C 2.873163 2.510142 1.433023 0.000000 5 C 2.529278 2.871751 2.489451 1.435794 0.000000 6 C 1.516698 2.469880 2.826857 2.493638 1.524133 7 H 2.855414 3.150133 2.918736 1.922393 1.122049 8 H 3.513538 3.927188 3.379754 2.116244 1.092736 9 H 2.157038 3.335644 3.852503 3.391973 2.142784 10 H 2.149339 2.964566 3.153788 2.903948 2.141882 11 C 2.546395 1.500727 2.522558 3.781521 4.331836 12 H 3.288039 2.145648 2.736290 3.916609 4.645438 13 H 2.730201 2.162417 3.475214 4.610336 4.905921 14 H 3.201605 2.137872 2.818310 4.218999 4.917695 15 C 1.499390 2.525226 3.894591 4.353332 3.813678 16 H 2.131121 3.247932 4.486067 4.873143 4.205912 17 H 2.172231 2.710982 4.214074 4.952239 4.657945 18 H 2.142238 3.212359 4.496065 4.720022 3.974381 19 H 3.393917 2.218828 1.092950 2.111879 3.390005 20 H 2.921181 2.167373 1.125461 1.921292 2.891636 21 H 3.958139 3.491034 2.188716 1.089371 2.191777 22 C 4.075691 3.776027 3.913221 4.827732 5.233561 23 F 5.289612 4.998650 4.882540 5.651324 6.099369 24 F 3.268444 3.283172 3.377691 3.977030 4.130570 25 F 4.062671 3.334503 3.250320 4.391496 5.128078 26 S 4.478093 4.386629 5.066857 6.096416 6.296479 27 O 5.711733 5.373704 5.923469 7.087119 7.491107 28 O 5.008428 5.257743 5.940567 6.737928 6.678993 29 O 3.563670 3.505100 4.540656 5.634331 5.764088 6 7 8 9 10 6 C 0.000000 7 H 2.187637 0.000000 8 H 2.229005 1.740639 0.000000 9 H 1.092031 2.475084 2.568146 0.000000 10 H 1.096839 3.080301 2.524677 1.755115 0.000000 11 C 3.911831 4.456641 5.398008 4.676725 4.358340 12 H 4.536715 4.571300 5.705461 5.287577 5.109237 13 H 4.234423 4.950399 5.984011 4.805040 4.725239 14 H 4.467687 5.225934 5.921918 5.329598 4.675677 15 C 2.539501 3.980945 4.701436 2.604888 3.044108 16 H 2.730828 4.572569 4.938742 2.668472 2.879957 17 H 3.491906 4.775325 5.620838 3.677787 3.939356 18 H 2.844715 3.885378 4.795806 2.537964 3.561774 19 H 3.892645 3.622818 4.218265 4.885625 4.242698 20 H 3.071051 3.630518 3.572178 4.162218 2.991225 21 H 3.490227 2.481208 2.454768 4.308926 3.820825 22 C 4.515060 6.117903 5.826037 5.393158 3.893115 23 F 5.504409 7.072308 6.523527 6.371698 4.727762 24 F 3.361812 5.093487 4.633280 4.212980 2.611030 25 F 4.693398 5.889489 5.827459 5.690339 4.313764 26 S 5.241539 7.050427 7.003143 5.908570 4.739636 27 O 6.565106 8.224159 8.218499 7.299572 6.088641 28 O 5.476475 7.512762 7.235259 5.965199 4.794169 29 O 4.641425 6.331906 6.617160 5.235208 4.432966 11 12 13 14 15 11 C 0.000000 12 H 1.095580 0.000000 13 H 1.088706 1.770706 0.000000 14 H 1.093689 1.770976 1.761534 0.000000 15 C 3.123417 3.948935 2.738917 3.781430 0.000000 16 H 3.919372 4.855566 3.560632 4.368065 1.095487 17 H 2.738310 3.583518 2.036450 3.334562 1.088411 18 H 3.830074 4.463361 3.382177 4.646985 1.095984 19 H 2.639201 2.467892 3.699052 2.814705 4.730344 20 H 3.099283 3.512906 4.039282 3.030870 4.308014 21 H 4.609850 4.565050 5.513748 4.978354 5.433007 22 C 4.079745 4.971504 4.544819 3.408420 4.688179 23 F 5.338733 6.160010 5.855748 4.597051 5.944170 24 F 4.061075 4.968828 4.542621 3.720732 4.021089 25 F 3.382842 4.084426 4.062918 2.560638 4.886572 26 S 4.309927 5.322219 4.339176 3.650993 4.495467 27 O 4.987965 5.864943 5.048309 4.105877 5.771650 28 O 5.457847 6.521759 5.409437 4.954696 4.852541 29 O 3.238865 4.289289 3.024178 2.806908 3.347594 16 17 18 19 20 16 H 0.000000 17 H 1.761424 0.000000 18 H 1.762352 1.779526 0.000000 19 H 5.411606 4.875734 5.308088 0.000000 20 H 4.660887 4.645177 5.061622 1.738894 0.000000 21 H 5.956926 6.012746 5.751912 2.429497 2.520516 22 C 4.483811 4.720073 5.752976 4.426400 3.090207 23 F 5.639369 6.027400 6.992045 5.319250 3.893320 24 F 3.752047 4.351641 4.999660 4.158763 2.575978 25 F 4.980139 4.803645 5.918835 3.471515 2.503669 26 S 4.144553 4.229345 5.575731 5.587698 4.528169 27 O 5.526602 5.343163 6.849986 6.222501 5.345418 28 O 4.183342 4.782562 5.854521 6.627202 5.336778 29 O 3.207432 2.874248 4.403919 5.068814 4.328601 21 22 23 24 25 21 H 0.000000 22 C 5.545290 0.000000 23 F 6.213449 1.334949 0.000000 24 F 4.761926 1.340654 2.161640 0.000000 25 F 5.001678 1.342469 2.162423 2.162699 0.000000 26 S 6.964187 1.846646 2.637292 2.649090 2.648613 27 O 7.858752 2.602639 2.949245 3.778115 3.008684 28 O 7.629374 2.602295 2.996963 2.962764 3.778408 29 O 6.596118 2.616896 3.778916 3.025454 2.977334 26 27 28 29 26 S 0.000000 27 O 1.469913 0.000000 28 O 1.469941 2.481053 0.000000 29 O 1.469224 2.478442 2.479292 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7856469 0.3145232 0.2901449 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1431.7811400411 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1431.7585771598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00620 SCF Done: E(RwB97XD) = -1273.79388430 A.U. after 12 cycles Convg = 0.7724D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.31D+01 3.43D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.33D+00 3.89D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.58D-01 5.11D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.19D-03 1.07D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.01D-05 9.08D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.12D-07 5.21D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.29D-09 4.78D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.51D-12 3.70D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.77D-14 2.92D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.84D-16 2.17D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 621 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.77 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 0.000024319 0.000024085 0.000005678 2 6 0.000046382 0.000030724 0.000029435 3 6 -0.000004399 -0.000206990 -0.000028148 4 6 -0.000153153 -0.000160610 0.000011285 5 6 -0.000050212 -0.000027691 -0.000037772 6 6 0.000043515 0.000061243 -0.000035235 7 1 -0.000130964 -0.000187030 0.000049637 8 1 -0.000076732 -0.000011973 -0.000068886 9 1 0.000128348 0.000046636 0.000134344 10 1 0.000078418 0.000236773 -0.000063720 11 6 0.000012440 0.000047771 0.000014143 12 1 -0.000001554 0.000099390 0.000012881 13 1 -0.000038601 0.000019314 -0.000022674 14 1 0.000035452 0.000008049 0.000011879 15 6 -0.000024582 0.000008921 0.000005734 16 1 -0.000010036 -0.000024760 0.000004069 17 1 -0.000053384 -0.000007235 -0.000005339 18 1 -0.000051078 0.000041311 0.000013865 19 1 0.000235105 0.000148108 -0.000042497 20 1 0.000072764 0.000127279 0.000397626 21 1 -0.000392310 -0.000059333 -0.000224380 22 6 0.000068671 -0.000013099 -0.000027338 23 9 0.000104470 -0.000029055 -0.000035450 24 9 0.000054382 0.000028715 -0.000000751 25 9 0.000056394 -0.000009172 -0.000019813 26 16 0.000014819 -0.000041815 -0.000017503 27 8 0.000028880 -0.000076034 -0.000018825 28 8 0.000003873 -0.000056471 -0.000017359 29 8 -0.000021227 -0.000017052 -0.000024888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397626 RMS 0.000096498 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= -0.0001025128 Current lowest Hessian eigenvalue = 0.0000277006 Pt 11 Step number 1 out of a maximum of 40 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14973 NET REACTION COORDINATE UP TO THIS POINT = 1.64712 # 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 0.907662 0.885745 -0.315346 2 6 0 0.734607 0.232251 0.840047 3 6 0 1.153240 -1.221211 0.938326 4 6 0 2.203920 -1.651496 0.064002 5 6 0 2.563755 -0.867412 -1.083010 6 6 0 1.529838 0.171818 -1.499963 7 1 0 3.454723 -0.368837 -0.615801 8 1 0 2.994447 -1.462384 -1.891630 9 1 0 2.004267 0.890293 -2.171904 10 1 0 0.745902 -0.329537 -2.080519 11 6 0 0.108999 0.759241 2.098433 12 1 0 0.769948 0.589839 2.955635 13 1 0 -0.106588 1.824623 2.038056 14 1 0 -0.834424 0.240898 2.292119 15 6 0 0.487557 2.298735 -0.590102 16 1 0 -0.144456 2.323195 -1.484607 17 1 0 -0.080720 2.743662 0.224544 18 1 0 1.364224 2.922507 -0.798754 19 1 0 1.266685 -1.610845 1.953704 20 1 0 0.345084 -1.873869 0.506255 21 1 0 2.747830 -2.568890 0.285598 22 6 0 -2.574986 -1.228647 -0.246558 23 9 0 -3.344612 -2.238739 -0.658188 24 9 0 -1.542366 -1.128134 -1.095255 25 9 0 -2.076525 -1.558338 0.955819 26 16 0 -3.537762 0.344976 -0.165506 27 8 0 -4.635992 0.008202 0.751607 28 8 0 -3.935644 0.555045 -1.564896 29 8 0 -2.568613 1.317308 0.357892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338632 0.000000 3 C 2.463994 1.515739 0.000000 4 C 2.874332 2.511898 1.433010 0.000000 5 C 2.530912 2.872837 2.490086 1.435238 0.000000 6 C 1.516612 2.472183 2.833303 2.494965 1.524084 7 H 2.855131 3.143220 2.904940 1.916209 1.122803 8 H 3.514691 3.929469 3.384798 2.117828 1.092407 9 H 2.156240 3.334202 3.854377 3.391140 2.142018 10 H 2.149165 2.974128 3.174024 2.910732 2.142177 11 C 2.545623 1.500879 2.521602 3.786721 4.335137 12 H 3.287225 2.145887 2.737946 3.929555 4.653169 13 H 2.729230 2.162980 3.474720 4.617222 4.911094 14 H 3.201494 2.137859 2.814485 4.216301 4.916042 15 C 1.499505 2.525215 3.894771 4.356383 3.818120 16 H 2.130818 3.247894 4.485246 4.869418 4.204244 17 H 2.172609 2.711233 4.213354 4.956084 4.662917 18 H 2.142552 3.212407 4.498039 4.729793 3.985369 19 H 3.392705 2.218185 1.093470 2.109748 3.384778 20 H 2.933768 2.167692 1.125062 1.923619 2.908818 21 H 3.960033 3.493834 2.187467 1.089291 2.191346 22 C 4.074827 3.777345 3.911990 4.807618 5.218888 23 F 5.287890 4.999053 4.880051 5.626066 6.080281 24 F 3.265977 3.283389 3.377929 3.956317 4.114408 25 F 4.061376 3.334977 3.247359 4.373354 5.115310 26 S 4.480700 4.390555 5.067236 6.083213 6.288100 27 O 5.713193 5.375998 5.921278 7.071902 7.481235 28 O 5.012818 5.263001 5.942890 6.724313 6.670666 29 O 3.567069 3.510139 4.542374 5.628254 5.761111 6 7 8 9 10 6 C 0.000000 7 H 2.186146 0.000000 8 H 2.229148 1.742252 0.000000 9 H 1.092151 2.471980 2.567897 0.000000 10 H 1.096794 3.079717 2.524871 1.754940 0.000000 11 C 3.913094 4.453481 5.402040 4.673862 4.365172 12 H 4.539221 4.569708 5.714542 5.282563 5.119441 13 H 4.234056 4.953499 5.988595 4.801296 4.725442 14 H 4.469271 5.217715 5.921585 5.329857 4.684313 15 C 2.537316 3.990072 4.703667 2.605036 3.032474 16 H 2.726155 4.577767 4.934470 2.672564 2.860915 17 H 3.490301 4.784682 5.623670 3.677650 3.929525 18 H 2.843486 3.903409 4.804089 2.534776 3.549793 19 H 3.895504 3.596172 4.218270 4.880610 4.264730 20 H 3.100546 3.632353 3.596984 4.191182 3.039246 21 H 3.490446 2.480413 2.454689 4.307916 3.823732 22 C 4.514632 6.101885 5.812011 5.400594 3.898732 23 F 5.502694 7.051900 6.504443 6.379082 4.732905 24 F 3.360372 5.077136 4.618290 4.220405 2.616233 25 F 4.693629 5.871934 5.816522 5.694848 4.323817 26 S 5.243217 7.043234 6.993984 5.919213 4.740466 27 O 6.566110 8.214112 8.208101 7.308764 6.090960 28 O 5.479286 7.508120 7.225160 5.980250 4.792205 29 O 4.643390 6.330224 6.613219 5.243418 4.432150 11 12 13 14 15 11 C 0.000000 12 H 1.095603 0.000000 13 H 1.088651 1.770582 0.000000 14 H 1.093728 1.770882 1.761386 0.000000 15 C 3.121148 3.946178 2.735873 3.780148 0.000000 16 H 3.917700 4.853495 3.557972 4.367571 1.095527 17 H 2.735942 3.580705 2.033255 3.332681 1.088369 18 H 3.827401 4.459814 3.378776 4.645274 1.095980 19 H 2.641683 2.468526 3.700734 2.821016 4.728932 20 H 3.086104 3.499976 4.028556 3.008785 4.316586 21 H 4.618036 4.584614 5.524651 4.975297 5.437780 22 C 4.080987 4.974888 4.542566 3.410864 4.683974 23 F 5.339876 6.163617 5.853670 4.599343 5.939598 24 F 4.060645 4.970708 4.538488 3.721523 4.014872 25 F 3.384266 4.088562 4.061566 2.562374 4.882765 26 S 4.312296 5.325208 4.337971 3.654967 4.494513 27 O 4.989283 5.866876 5.046766 4.108436 5.770397 28 O 5.460843 6.525259 5.408767 4.959114 4.853389 29 O 3.241994 4.292257 3.023555 2.811992 3.346949 16 17 18 19 20 16 H 0.000000 17 H 1.761264 0.000000 18 H 1.762295 1.779603 0.000000 19 H 5.412021 4.875164 5.304415 0.000000 20 H 4.671031 4.645671 5.074142 1.735984 0.000000 21 H 5.952432 6.018939 5.765902 2.427802 2.510963 22 C 4.478373 4.714078 5.749293 4.443609 3.083803 23 F 5.633402 6.021339 6.987944 5.336693 3.886247 24 F 3.743985 4.343856 4.994384 4.173719 2.585231 25 F 4.975426 4.798458 5.915678 3.489353 2.483114 26 S 4.143417 4.225751 5.574417 5.603481 4.522281 27 O 5.525735 5.339573 6.848313 6.237624 5.330432 28 O 4.184006 4.780437 5.854951 6.643482 5.339842 29 O 3.206735 2.870867 4.402465 5.082342 4.323800 21 22 23 24 25 21 H 0.000000 22 C 5.514690 0.000000 23 F 6.173944 1.334935 0.000000 24 F 4.731629 1.340408 2.161612 0.000000 25 F 4.974416 1.342709 2.162408 2.162708 0.000000 26 S 6.942822 1.846564 2.637353 2.648791 2.648620 27 O 7.834501 2.602667 2.950242 3.777921 3.007760 28 O 7.606059 2.602108 2.996109 2.963349 3.778454 29 O 6.585767 2.616732 3.778898 3.024072 2.978087 26 27 28 29 26 S 0.000000 27 O 1.469906 0.000000 28 O 1.469943 2.481070 0.000000 29 O 1.469226 2.478473 2.479301 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7843665 0.3150547 0.2905592 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1431.9571126896 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1431.9345541113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00621 SCF Done: E(RwB97XD) = -1273.79398859 A.U. after 12 cycles Convg = 0.9515D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.32D+01 3.45D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.33D+00 3.91D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.58D-01 5.11D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.19D-03 1.09D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.00D-05 9.14D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.11D-07 5.22D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.29D-09 4.69D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.52D-12 3.83D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.79D-14 2.75D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.86D-16 2.04D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 621 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.79 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 0.000017892 0.000022986 0.000007048 2 6 0.000042233 0.000028751 0.000018459 3 6 -0.000035161 -0.000184850 -0.000012044 4 6 -0.000136403 -0.000097998 0.000049842 5 6 -0.000075220 -0.000005569 -0.000048336 6 6 0.000035023 0.000033683 -0.000037487 7 1 -0.000086995 -0.000171540 0.000000654 8 1 -0.000098108 -0.000037360 -0.000063091 9 1 0.000099010 0.000019445 0.000131497 10 1 0.000082626 0.000215106 -0.000025892 11 6 0.000012707 0.000038703 0.000015312 12 1 0.000005559 0.000076664 0.000010223 13 1 -0.000025347 0.000015566 -0.000010916 14 1 0.000034419 0.000008057 0.000017893 15 6 -0.000018189 0.000012928 0.000010299 16 1 0.000001441 -0.000012257 0.000003710 17 1 -0.000048679 -0.000010143 -0.000004417 18 1 -0.000043265 0.000040468 0.000028480 19 1 0.000175362 0.000126453 -0.000072448 20 1 0.000052082 0.000133876 0.000279409 21 1 -0.000283057 -0.000037163 -0.000152212 22 6 0.000054662 -0.000016670 -0.000028000 23 9 0.000094129 -0.000024201 -0.000038609 24 9 0.000070555 0.000019649 0.000007270 25 9 0.000057358 -0.000010655 -0.000019488 26 16 0.000009814 -0.000037890 -0.000014182 27 8 0.000026834 -0.000073666 -0.000019519 28 8 0.000002541 -0.000049711 -0.000013735 29 8 -0.000023824 -0.000022663 -0.000019720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283057 RMS 0.000077692 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 = 0.14972 NET REACTION COORDINATE UP TO THIS POINT = 1.79684 # 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 0.910874 0.889466 -0.312588 2 6 0 0.738566 0.236032 0.843075 3 6 0 1.154227 -1.217435 0.943121 4 6 0 2.189491 -1.659343 0.056383 5 6 0 2.553798 -0.875143 -1.088523 6 6 0 1.533381 0.179625 -1.499328 7 1 0 3.449523 -0.389158 -0.615770 8 1 0 2.978883 -1.469132 -1.900588 9 1 0 2.020169 0.899952 -2.160556 10 1 0 0.747563 -0.306166 -2.090363 11 6 0 0.110682 0.763977 2.100054 12 1 0 0.772238 0.599614 2.957805 13 1 0 -0.109681 1.828194 2.037276 14 1 0 -0.830429 0.241891 2.295162 15 6 0 0.485716 2.300933 -0.588048 16 1 0 -0.143454 2.322437 -1.484685 17 1 0 -0.087655 2.743029 0.224534 18 1 0 1.360011 2.928955 -0.793819 19 1 0 1.284995 -1.600588 1.959297 20 1 0 0.335641 -1.870929 0.533519 21 1 0 2.720818 -2.585998 0.269602 22 6 0 -2.566853 -1.230681 -0.249502 23 9 0 -3.331449 -2.243408 -0.663904 24 9 0 -1.532939 -1.124750 -1.095692 25 9 0 -2.069387 -1.560053 0.953648 26 16 0 -3.536118 0.338858 -0.167875 27 8 0 -4.632933 -0.002796 0.749111 28 8 0 -3.934821 0.547749 -1.567200 29 8 0 -2.570859 1.314866 0.355854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338740 0.000000 3 C 2.464763 1.515042 0.000000 4 C 2.875313 2.513268 1.432955 0.000000 5 C 2.532808 2.874170 2.490691 1.434747 0.000000 6 C 1.516490 2.474221 2.839206 2.496502 1.523991 7 H 2.858589 3.141398 2.895612 1.911240 1.123387 8 H 3.515876 3.931195 3.388127 2.118739 1.092231 9 H 2.155372 3.332431 3.855644 3.390203 2.141256 10 H 2.148648 2.983139 3.193401 2.918692 2.142406 11 C 2.544975 1.500986 2.520610 3.790847 4.338497 12 H 3.286138 2.146021 2.739805 3.940779 4.660647 13 H 2.728481 2.163474 3.474262 4.623099 4.916581 14 H 3.201851 2.137834 2.810073 4.212688 4.914273 15 C 1.499626 2.525047 3.894907 4.359120 3.822943 16 H 2.130452 3.248001 4.484297 4.865398 4.201980 17 H 2.172846 2.711138 4.212353 4.959290 4.668251 18 H 2.143088 3.212079 4.500207 4.739553 3.997892 19 H 3.391429 2.217590 1.093855 2.107759 3.380139 20 H 2.943904 2.167362 1.124682 1.925925 2.922812 21 H 3.961526 3.496005 2.186504 1.089247 2.190759 22 C 4.073523 3.777667 3.907552 4.785408 5.201099 23 F 5.285416 4.998363 4.874058 5.598279 6.057110 24 F 3.262291 3.281811 3.374346 3.933136 4.094359 25 F 4.060228 3.335078 3.241787 4.353503 5.100334 26 S 4.483286 4.393804 5.065145 6.068419 6.277617 27 O 5.714642 5.377627 5.916436 7.054750 7.469069 28 O 5.017129 5.267555 5.942726 6.709283 6.660025 29 O 3.570749 3.514764 4.542434 5.621080 5.757124 6 7 8 9 10 6 C 0.000000 7 H 2.185358 0.000000 8 H 2.229099 1.743159 0.000000 9 H 1.092271 2.468040 2.568905 0.000000 10 H 1.096733 3.079269 2.523350 1.754757 0.000000 11 C 3.914217 4.455702 5.405413 4.670913 4.371546 12 H 4.541119 4.573397 5.723021 5.276850 5.128844 13 H 4.233793 4.962180 5.993193 4.797884 4.725226 14 H 4.470977 5.214378 5.919694 5.330326 4.692894 15 C 2.535346 4.002687 4.706594 2.605777 3.020344 16 H 2.720962 4.584457 4.929296 2.676103 2.840830 17 H 3.488625 4.798785 5.626909 3.678112 3.918409 18 H 2.843698 3.925256 4.815480 2.533897 3.538662 19 H 3.897812 3.575432 4.217256 4.875076 4.285336 20 H 3.125990 3.634937 3.615666 4.215857 3.082680 21 H 3.491101 2.478104 2.454325 4.306788 3.828942 22 C 4.512531 6.085975 5.791212 5.406707 3.902416 23 F 5.498690 7.030088 6.476819 6.384394 4.735613 24 F 3.356580 5.059283 4.595976 4.225864 2.619187 25 F 4.692921 5.855974 5.799997 5.698627 4.332833 26 S 5.243848 7.037741 6.979711 5.929412 4.739403 27 O 6.565987 8.205990 8.192118 7.317436 6.091337 28 O 5.480999 7.504102 7.209595 5.994832 4.788276 29 O 4.644918 6.331884 6.606195 5.251858 4.429859 11 12 13 14 15 11 C 0.000000 12 H 1.095632 0.000000 13 H 1.088604 1.770470 0.000000 14 H 1.093769 1.770763 1.761346 0.000000 15 C 3.119098 3.943305 2.733186 3.779522 0.000000 16 H 3.917108 4.852044 3.556631 4.368964 1.095571 17 H 2.733782 3.578326 2.030626 3.330902 1.088344 18 H 3.823932 4.454884 3.374429 4.643290 1.095968 19 H 2.643859 2.469985 3.702397 2.825341 4.727544 20 H 3.073657 3.488748 4.017849 2.987828 4.322599 21 H 4.624467 4.601252 5.533669 4.971037 5.441814 22 C 4.082678 4.978587 4.541339 3.414521 4.680286 23 F 5.341544 6.167641 5.852701 4.603030 5.935279 24 F 4.059750 4.971731 4.534427 3.722784 4.008487 25 F 3.386453 4.093365 4.061393 2.565479 4.879814 26 S 4.315481 5.329147 4.338351 3.660152 4.494600 27 O 4.991479 5.870017 5.046950 4.112078 5.770245 28 O 5.464577 6.529530 5.409573 4.964740 4.855259 29 O 3.245979 4.296282 3.024580 2.818030 3.347526 16 17 18 19 20 16 H 0.000000 17 H 1.761090 0.000000 18 H 1.762262 1.779705 0.000000 19 H 5.412171 4.874483 5.301135 0.000000 20 H 4.678354 4.643626 5.084294 1.734128 0.000000 21 H 5.947631 6.023959 5.779045 2.426457 2.504005 22 C 4.474727 4.707600 5.746226 4.455598 3.073680 23 F 5.628849 6.014655 6.984269 5.348453 3.875579 24 F 3.736989 4.334923 4.989270 4.183315 2.588958 25 F 4.972767 4.793265 5.913172 3.502120 2.461161 26 S 4.144725 4.222076 5.574271 5.615108 4.512830 27 O 5.527384 5.336130 6.847713 6.248148 5.312545 28 O 4.186979 4.778101 5.856920 6.655674 5.338527 29 O 3.208594 2.867612 4.402133 5.092986 4.316087 21 22 23 24 25 21 H 0.000000 22 C 5.483230 0.000000 23 F 6.133411 1.334898 0.000000 24 F 4.700396 1.340237 2.161591 0.000000 25 F 4.946367 1.342955 2.162464 2.162651 0.000000 26 S 6.920651 1.846507 2.637429 2.648720 2.648580 27 O 7.809002 2.602617 2.951409 3.777836 3.006435 28 O 7.582330 2.602014 2.995089 2.964558 3.778538 29 O 6.574651 2.616540 3.778851 3.022580 2.978925 26 27 28 29 26 S 0.000000 27 O 1.469896 0.000000 28 O 1.469936 2.481080 0.000000 29 O 1.469221 2.478514 2.479314 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7829638 0.3157346 0.2910874 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1432.2378985035 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1432.2153394418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00621 SCF Done: E(RwB97XD) = -1273.79406715 A.U. after 13 cycles Convg = 0.2669D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.33D+01 3.46D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.32D+00 3.91D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.58D-01 5.06D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.18D-03 1.09D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.98D-05 9.16D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.10D-07 5.16D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.28D-09 4.62D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.49D-12 3.78D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.77D-14 2.49D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.83D-16 1.92D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 621 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.80 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 0.000009939 0.000021267 0.000009330 2 6 0.000030267 0.000025870 0.000011157 3 6 -0.000037352 -0.000135420 -0.000011560 4 6 -0.000099130 -0.000050732 0.000048118 5 6 -0.000070109 0.000016400 -0.000050151 6 6 0.000024247 0.000006351 -0.000041060 7 1 -0.000066384 -0.000140909 -0.000032922 8 1 -0.000105878 -0.000036039 -0.000044659 9 1 0.000056502 -0.000007734 0.000109991 10 1 0.000075935 0.000172126 0.000002673 11 6 0.000009971 0.000030843 0.000017334 12 1 0.000008891 0.000056903 0.000007980 13 1 -0.000014334 0.000013366 -0.000001347 14 1 0.000031408 0.000010999 0.000022613 15 6 -0.000008953 0.000020797 0.000014508 16 1 0.000017263 0.000005206 0.000005252 17 1 -0.000030914 -0.000006485 -0.000005702 18 1 -0.000028416 0.000035507 0.000039304 19 1 0.000093130 0.000081229 -0.000068704 20 1 0.000064382 0.000097884 0.000193827 21 1 -0.000203835 -0.000007175 -0.000093927 22 6 0.000050129 -0.000020778 -0.000024925 23 9 0.000090932 -0.000019874 -0.000032184 24 9 0.000047325 0.000017775 -0.000000690 25 9 0.000035289 -0.000007910 -0.000013711 26 16 0.000010386 -0.000036272 -0.000010043 27 8 0.000026983 -0.000068543 -0.000022785 28 8 0.000008613 -0.000046691 -0.000012218 29 8 -0.000026284 -0.000027962 -0.000015501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203835 RMS 0.000058782 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 = 0.14965 NET REACTION COORDINATE UP TO THIS POINT = 1.94649 # 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 0.913638 0.893912 -0.309219 2 6 0 0.741744 0.240387 0.846518 3 6 0 1.154177 -1.213326 0.947723 4 6 0 2.175262 -1.665528 0.050018 5 6 0 2.542314 -0.882628 -1.094447 6 6 0 1.535291 0.187430 -1.498261 7 1 0 3.445357 -0.410155 -0.621045 8 1 0 2.958028 -1.478041 -1.910237 9 1 0 2.033638 0.908912 -2.149705 10 1 0 0.747068 -0.282888 -2.098405 11 6 0 0.112828 0.769230 2.102705 12 1 0 0.775766 0.609726 2.960347 13 1 0 -0.112119 1.832324 2.037811 14 1 0 -0.825822 0.243508 2.300140 15 6 0 0.485281 2.304565 -0.584614 16 1 0 -0.139266 2.324936 -1.484543 17 1 0 -0.094148 2.743394 0.225419 18 1 0 1.358169 2.936268 -0.785020 19 1 0 1.299462 -1.591428 1.964135 20 1 0 0.326932 -1.867045 0.557051 21 1 0 2.695516 -2.599993 0.256128 22 6 0 -2.557561 -1.233772 -0.253205 23 9 0 -3.316043 -2.249773 -0.670640 24 9 0 -1.522304 -1.121500 -1.096714 25 9 0 -2.061163 -1.562363 0.950852 26 16 0 -3.534482 0.330871 -0.171108 27 8 0 -4.630125 -0.016811 0.744995 28 8 0 -3.933297 0.538740 -1.570541 29 8 0 -2.574141 1.311047 0.353863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338795 0.000000 3 C 2.465404 1.514472 0.000000 4 C 2.876018 2.514339 1.432821 0.000000 5 C 2.534810 2.875858 2.491334 1.434385 0.000000 6 C 1.516374 2.475987 2.844328 2.498036 1.523871 7 H 2.864861 3.144276 2.890609 1.907729 1.123756 8 H 3.516952 3.932507 3.389969 2.119074 1.092176 9 H 2.154532 3.330656 3.856346 3.389186 2.140546 10 H 2.147974 2.991057 3.210973 2.926970 2.142552 11 C 2.544449 1.501071 2.519706 3.794101 4.341983 12 H 3.284788 2.146122 2.741782 3.950365 4.667886 13 H 2.727883 2.163914 3.473872 4.628002 4.922196 14 H 3.202734 2.137823 2.805672 4.208797 4.912814 15 C 1.499758 2.524826 3.895002 4.361242 3.827468 16 H 2.130216 3.248902 4.484218 4.861658 4.198989 17 H 2.173029 2.711001 4.211375 4.961813 4.673437 18 H 2.143644 3.210868 4.501460 4.747784 4.010225 19 H 3.390268 2.217129 1.094149 2.106267 3.376685 20 H 2.952547 2.167287 1.124415 1.927179 2.933333 21 H 3.962585 3.497648 2.185606 1.089206 2.190175 22 C 4.071781 3.777295 3.901237 4.762140 5.180706 23 F 5.282384 4.996829 4.865819 5.569122 6.030675 24 F 3.258197 3.279757 3.369229 3.909342 4.071632 25 F 4.058388 3.334229 3.234231 4.332372 5.083039 26 S 4.485740 4.396574 5.061606 6.052742 6.265188 27 O 5.716126 5.378981 5.910237 7.036658 7.455003 28 O 5.020942 5.271357 5.940857 6.693243 6.646841 29 O 3.574672 3.519107 4.541529 5.613301 5.752210 6 7 8 9 10 6 C 0.000000 7 H 2.185171 0.000000 8 H 2.228833 1.743528 0.000000 9 H 1.092367 2.463675 2.570873 0.000000 10 H 1.096662 3.078889 2.520345 1.754503 0.000000 11 C 3.915207 4.462680 5.408243 4.668190 4.377047 12 H 4.542510 4.581838 5.730936 5.271089 5.136979 13 H 4.233609 4.975326 5.997617 4.795023 4.724469 14 H 4.472790 5.215704 5.916801 5.331078 4.700881 15 C 2.533680 4.016601 4.709550 2.606676 3.009154 16 H 2.715375 4.590847 4.923116 2.677512 2.821907 17 H 3.486990 4.815545 5.630037 3.678860 3.907197 18 H 2.845382 3.947378 4.828228 2.535506 3.530069 19 H 3.899761 3.561380 4.215976 4.869742 4.303678 20 H 3.147270 3.637996 3.627878 4.236191 3.120499 21 H 3.491952 2.475295 2.453737 4.305639 3.835264 22 C 4.507928 6.070312 5.764299 5.409890 3.902501 23 F 5.491844 7.007367 6.441750 6.386236 4.734556 24 F 3.350138 5.040827 4.567529 4.228012 2.618532 25 F 4.689820 5.841251 5.777995 5.699829 4.338340 26 S 5.242567 7.033472 6.960562 5.937418 4.735277 27 O 6.564013 8.199646 8.171017 7.324069 6.088508 28 O 5.480338 7.499766 7.188404 6.006394 4.781164 29 O 4.645462 6.336193 6.596215 5.259391 4.425458 11 12 13 14 15 11 C 0.000000 12 H 1.095663 0.000000 13 H 1.088568 1.770355 0.000000 14 H 1.093814 1.770614 1.761398 0.000000 15 C 3.117316 3.940001 2.730754 3.780047 0.000000 16 H 3.918177 4.851419 3.556737 4.373502 1.095602 17 H 2.732099 3.576188 2.028580 3.330052 1.088331 18 H 3.819146 4.447445 3.368800 4.641011 1.095967 19 H 2.645753 2.472200 3.704061 2.827847 4.726285 20 H 3.063468 3.480184 4.008834 2.970124 4.327910 21 H 4.629448 4.615250 5.540996 4.966216 5.444876 22 C 4.085745 4.983621 4.542014 3.420651 4.678520 23 F 5.344434 6.172820 5.853576 4.609033 5.932913 24 F 4.060148 4.973732 4.531992 3.726520 4.003819 25 F 3.389592 4.099294 4.062531 2.570568 4.878030 26 S 4.320331 5.334980 4.341227 3.667634 4.497216 27 O 4.995683 5.875712 5.050055 4.118127 5.772697 28 O 5.469643 6.535232 5.412483 4.972498 4.859427 29 O 3.251433 4.302033 3.028030 2.825642 3.350804 16 17 18 19 20 16 H 0.000000 17 H 1.760998 0.000000 18 H 1.762206 1.779723 0.000000 19 H 5.413060 4.874009 5.297294 0.000000 20 H 4.685952 4.641491 5.092782 1.732532 0.000000 21 H 5.943134 6.027848 5.789876 2.425584 2.497590 22 C 4.475349 4.702695 5.744998 4.463311 3.062327 23 F 5.628704 6.009596 6.982575 5.355216 3.863285 24 F 3.733782 4.327248 4.985956 4.189509 2.590453 25 F 4.973523 4.789045 5.911241 3.510183 2.439448 26 S 4.150771 4.220592 5.577008 5.623301 4.502396 27 O 5.533754 5.335146 6.849911 6.255056 5.294441 28 O 4.194349 4.777556 5.862150 6.664331 5.335166 29 O 3.215016 2.866790 4.404709 5.101189 4.307874 21 22 23 24 25 21 H 0.000000 22 C 5.451678 0.000000 23 F 6.092651 1.334842 0.000000 24 F 4.669703 1.340100 2.161489 0.000000 25 F 4.917856 1.343182 2.162520 2.162696 0.000000 26 S 6.898215 1.846408 2.637607 2.648582 2.648358 27 O 7.783112 2.602483 2.952448 3.777668 3.005108 28 O 7.558407 2.601888 2.994432 2.965434 3.778484 29 O 6.563160 2.616278 3.778817 3.021228 2.979266 26 27 28 29 26 S 0.000000 27 O 1.469884 0.000000 28 O 1.469923 2.481110 0.000000 29 O 1.469215 2.478560 2.479333 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7813756 0.3165076 0.2916886 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1432.5625394313 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1432.5399802467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00620 SCF Done: E(RwB97XD) = -1273.79412213 A.U. after 12 cycles Convg = 0.9717D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.34D+01 3.47D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.33D+00 3.92D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.58D-01 4.98D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.18D-03 1.10D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.96D-05 9.20D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.10D-07 5.15D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.28D-09 4.54D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.46D-12 3.77D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.75D-14 2.48D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.83D-16 1.94D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 621 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.84 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 0.000002000 0.000012913 0.000008310 2 6 0.000011929 0.000014167 0.000008900 3 6 -0.000018505 -0.000100570 -0.000016403 4 6 -0.000062758 -0.000018987 0.000033994 5 6 -0.000043689 0.000028823 -0.000048294 6 6 0.000010655 -0.000013257 -0.000041869 7 1 -0.000060783 -0.000103958 -0.000049583 8 1 -0.000095572 -0.000012697 -0.000016662 9 1 0.000015919 -0.000021999 0.000074300 10 1 0.000062385 0.000120421 0.000023322 11 6 0.000006408 0.000021602 0.000018531 12 1 0.000009600 0.000039795 0.000004671 13 1 -0.000006970 0.000008981 0.000003918 14 1 0.000027259 0.000012354 0.000022709 15 6 -0.000001969 0.000026197 0.000014720 16 1 0.000028675 0.000019952 0.000009293 17 1 -0.000012390 -0.000002366 -0.000006883 18 1 -0.000014011 0.000022700 0.000042611 19 1 0.000045545 0.000049126 -0.000053398 20 1 0.000051499 0.000084105 0.000139993 21 1 -0.000130835 0.000016996 -0.000051099 22 6 0.000036557 -0.000024258 -0.000023292 23 9 0.000074411 -0.000013244 -0.000020504 24 9 0.000028145 0.000007699 -0.000001327 25 9 0.000024989 -0.000014813 -0.000016758 26 16 0.000006912 -0.000030919 -0.000006081 27 8 0.000023236 -0.000056340 -0.000027240 28 8 0.000009470 -0.000039679 -0.000011635 29 8 -0.000028110 -0.000032743 -0.000014243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139993 RMS 0.000043066 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 = 0.14958 NET REACTION COORDINATE UP TO THIS POINT = 2.09607 # 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 0.915385 0.898971 -0.305422 2 6 0 0.744291 0.245242 0.850341 3 6 0 1.154270 -1.208658 0.952354 4 6 0 2.162344 -1.669344 0.044426 5 6 0 2.529610 -0.888632 -1.101068 6 6 0 1.534441 0.195042 -1.497227 7 1 0 3.441127 -0.429035 -0.630683 8 1 0 2.934080 -1.486638 -1.920614 9 1 0 2.042096 0.917001 -2.141004 10 1 0 0.743211 -0.261359 -2.103936 11 6 0 0.115518 0.774757 2.106399 12 1 0 0.780549 0.619980 2.963327 13 1 0 -0.114028 1.836731 2.039735 14 1 0 -0.820491 0.245352 2.306887 15 6 0 0.486386 2.309818 -0.579577 16 1 0 -0.131574 2.331800 -1.484017 17 1 0 -0.099712 2.745132 0.227549 18 1 0 1.359397 2.943950 -0.771770 19 1 0 1.313146 -1.582165 1.968721 20 1 0 0.319521 -1.862600 0.579281 21 1 0 2.674120 -2.609683 0.244699 22 6 0 -2.548365 -1.239191 -0.257738 23 9 0 -3.300420 -2.258503 -0.678506 24 9 0 -1.511383 -1.120642 -1.098095 25 9 0 -2.053680 -1.566807 0.947503 26 16 0 -3.532960 0.320512 -0.175791 27 8 0 -4.628304 -0.033442 0.738250 28 8 0 -3.930523 0.527747 -1.575661 29 8 0 -2.578051 1.304664 0.351636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338814 0.000000 3 C 2.466002 1.514039 0.000000 4 C 2.876376 2.515157 1.432752 0.000000 5 C 2.536592 2.877679 2.492091 1.434068 0.000000 6 C 1.516293 2.477485 2.848745 2.499378 1.523697 7 H 2.872066 3.149763 2.888517 1.905104 1.123991 8 H 3.517827 3.933546 3.391009 2.119042 1.092183 9 H 2.153872 3.329220 3.856880 3.388177 2.139965 10 H 2.147245 2.997399 3.226027 2.934589 2.142530 11 C 2.544032 1.501140 2.518880 3.796691 4.345405 12 H 3.283403 2.146264 2.743646 3.958579 4.674872 13 H 2.727425 2.164303 3.473524 4.632029 4.927583 14 H 3.203847 2.137771 2.801532 4.205008 4.911542 15 C 1.499897 2.524610 3.895196 4.362561 3.831031 16 H 2.130307 3.251168 4.485994 4.858739 4.195203 17 H 2.173199 2.711026 4.210733 4.963671 4.677906 18 H 2.143961 3.208212 4.500981 4.753249 4.020761 19 H 3.389097 2.216706 1.094418 2.105148 3.374074 20 H 2.960410 2.167234 1.124113 1.928578 2.942223 21 H 3.963135 3.498806 2.184855 1.089157 2.189518 22 C 4.070820 3.777957 3.895480 4.739948 5.159450 23 F 5.280326 4.996578 4.858615 5.541798 6.003695 24 F 3.255207 3.278736 3.364193 3.886218 4.047648 25 F 4.057737 3.334906 3.227884 4.312878 5.065877 26 S 4.487671 4.399260 5.057786 6.036929 6.250834 27 O 5.717616 5.380985 5.904671 7.019292 7.439769 28 O 5.023360 5.274389 5.938105 6.676445 6.630587 29 O 3.577766 3.522646 4.539589 5.604502 5.745355 6 7 8 9 10 6 C 0.000000 7 H 2.185366 0.000000 8 H 2.228519 1.743429 0.000000 9 H 1.092423 2.459710 2.573265 0.000000 10 H 1.096559 3.078529 2.516908 1.754141 0.000000 11 C 3.916060 4.472181 5.410641 4.666087 4.381147 12 H 4.543728 4.593040 5.738329 5.266300 5.143472 13 H 4.233520 4.990386 6.001676 4.793053 4.723013 14 H 4.474317 5.219722 5.913405 5.331908 4.707151 15 C 2.532346 4.029196 4.711971 2.607341 3.000097 16 H 2.709522 4.595060 4.916230 2.675468 2.806069 17 H 3.485436 4.832126 5.632618 3.679599 3.896836 18 H 2.848407 3.966174 4.840412 2.539568 3.525388 19 H 3.901311 3.551747 4.214675 4.864878 4.319246 20 H 3.165723 3.641914 3.636858 4.253633 3.153274 21 H 3.492801 2.471804 2.453037 4.304479 3.841760 22 C 4.501406 6.055530 5.734421 5.410008 3.898599 23 F 5.483253 6.985534 6.403717 6.384763 4.729840 24 F 3.341762 5.022364 4.535706 4.226921 2.614053 25 F 4.685661 5.829073 5.754152 5.699434 4.340284 26 S 5.238367 7.028985 6.937782 5.941306 4.726728 27 O 6.559648 8.194277 8.146839 7.327187 6.081376 28 O 5.475644 7.493306 7.162368 6.011931 4.769230 29 O 4.643506 6.340439 6.583167 5.263962 4.417357 11 12 13 14 15 11 C 0.000000 12 H 1.095695 0.000000 13 H 1.088542 1.770246 0.000000 14 H 1.093882 1.770476 1.761518 0.000000 15 C 3.115834 3.936274 2.728572 3.781748 0.000000 16 H 3.921291 4.851923 3.558403 4.381646 1.095614 17 H 2.731077 3.574298 2.027170 3.330476 1.088330 18 H 3.812675 4.436986 3.361767 4.638154 1.095997 19 H 2.647329 2.474338 3.705499 2.829590 4.724922 20 H 3.054400 3.472669 4.000743 2.954270 4.333575 21 H 4.633228 4.626800 5.546758 4.961466 5.446751 22 C 4.091625 4.991336 4.545951 3.430264 4.680679 23 F 5.350233 6.180850 5.857718 4.618647 5.934580 24 F 4.063019 4.977737 4.532619 3.733252 4.003498 25 F 3.395789 4.108337 4.066853 2.579263 4.879767 26 S 4.327369 5.343229 4.347018 3.677883 4.502835 27 O 5.002885 5.885033 5.056688 4.127686 5.778200 28 O 5.476224 6.542562 5.417579 4.982592 4.865907 29 O 3.258114 4.309282 3.033839 2.834460 3.356824 16 17 18 19 20 16 H 0.000000 17 H 1.761056 0.000000 18 H 1.762107 1.779653 0.000000 19 H 5.415509 4.873741 5.291328 0.000000 20 H 4.696134 4.640115 5.099961 1.731034 0.000000 21 H 5.939582 6.030629 5.796943 2.424932 2.492832 22 C 4.482924 4.701727 5.747478 4.470572 3.051886 23 F 5.635717 6.008480 6.984849 5.361924 3.852628 24 F 3.737936 4.323698 4.986861 4.194797 2.591582 25 F 4.980553 4.788439 5.912015 3.518329 2.419745 26 S 4.162470 4.222400 5.583259 5.630618 4.491962 27 O 5.545576 5.337550 6.855479 6.262063 5.277505 28 O 4.206545 4.779485 5.870906 6.671615 5.331080 29 O 3.226435 2.869235 4.410533 5.107853 4.298757 21 22 23 24 25 21 H 0.000000 22 C 5.422642 0.000000 23 F 6.055639 1.334777 0.000000 24 F 4.640988 1.339995 2.161350 0.000000 25 F 4.892199 1.343373 2.162569 2.162780 0.000000 26 S 6.876824 1.846298 2.637825 2.648461 2.648024 27 O 7.759253 2.602300 2.953196 3.777481 3.003945 28 O 7.535151 2.601798 2.994179 2.966058 3.778366 29 O 6.551248 2.615992 3.778779 3.020201 2.979156 26 27 28 29 26 S 0.000000 27 O 1.469874 0.000000 28 O 1.469911 2.481131 0.000000 29 O 1.469213 2.478615 2.479366 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7794567 0.3172807 0.2922737 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1432.8133374726 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1432.7907849878 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00619 SCF Done: E(RwB97XD) = -1273.79415853 A.U. after 12 cycles Convg = 0.8615D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.36D+01 3.48D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.34D+00 3.92D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.59D-01 4.88D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.18D-03 1.11D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.95D-05 9.26D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.10D-07 5.16D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.28D-09 4.45D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.40D-12 3.81D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.74D-14 2.48D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.85D-16 1.96D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 621 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.89 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 0.000000261 0.000005679 0.000005356 2 6 0.000006692 0.000008674 0.000006286 3 6 -0.000013283 -0.000076982 -0.000017894 4 6 -0.000052453 -0.000009154 0.000037277 5 6 -0.000016065 0.000027632 -0.000040448 6 6 0.000005315 -0.000012018 -0.000030775 7 1 -0.000059953 -0.000066503 -0.000051951 8 1 -0.000073403 0.000011123 0.000005546 9 1 -0.000004052 -0.000016203 0.000038761 10 1 0.000040533 0.000079624 0.000026732 11 6 0.000005196 0.000013186 0.000018414 12 1 0.000006954 0.000025908 0.000000991 13 1 -0.000003344 0.000003336 0.000005785 14 1 0.000018270 0.000012773 0.000013215 15 6 -0.000001014 0.000028774 0.000006775 16 1 0.000031508 0.000023565 0.000018335 17 1 -0.000002916 -0.000000661 -0.000009595 18 1 -0.000015311 0.000008465 0.000039114 19 1 0.000028210 0.000036199 -0.000052268 20 1 0.000050042 0.000061422 0.000099411 21 1 -0.000071211 0.000019586 -0.000024297 22 6 0.000022512 -0.000026992 -0.000018593 23 9 0.000051829 -0.000008101 -0.000010071 24 9 0.000012739 -0.000004974 -0.000001058 25 9 0.000018243 -0.000013883 -0.000008830 26 16 0.000005221 -0.000023754 -0.000003522 27 8 0.000017524 -0.000039020 -0.000029217 28 8 0.000011839 -0.000031540 -0.000010603 29 8 -0.000019882 -0.000036160 -0.000012874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099411 RMS 0.000031575 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 = 0.14951 NET REACTION COORDINATE UP TO THIS POINT = 2.24558 # 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 0.915542 0.904553 -0.301569 2 6 0 0.745913 0.250411 0.854175 3 6 0 1.154286 -1.203588 0.956681 4 6 0 2.150583 -1.670888 0.039104 5 6 0 2.516347 -0.892207 -1.107889 6 6 0 1.530996 0.202867 -1.496458 7 1 0 3.435659 -0.443626 -0.641640 8 1 0 2.910302 -1.492486 -1.930897 9 1 0 2.045686 0.925033 -2.134471 10 1 0 0.736570 -0.241650 -2.107608 11 6 0 0.118036 0.780278 2.110598 12 1 0 0.784856 0.628532 2.966698 13 1 0 -0.114567 1.841510 2.043090 14 1 0 -0.816142 0.248402 2.313436 15 6 0 0.487224 2.316178 -0.573514 16 1 0 -0.123494 2.341452 -1.482758 17 1 0 -0.105445 2.747809 0.230789 18 1 0 1.361132 2.951938 -0.756254 19 1 0 1.327270 -1.572286 1.972810 20 1 0 0.312539 -1.858017 0.601667 21 1 0 2.656460 -2.615408 0.234459 22 6 0 -2.538553 -1.247542 -0.262679 23 9 0 -3.285380 -2.270253 -0.684246 24 9 0 -1.501077 -1.124444 -1.101605 25 9 0 -2.043858 -1.572867 0.943435 26 16 0 -3.529879 0.307865 -0.181613 27 8 0 -4.625801 -0.051554 0.729575 28 8 0 -3.925054 0.514632 -1.582216 29 8 0 -2.580153 1.295354 0.348899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338813 0.000000 3 C 2.466667 1.513732 0.000000 4 C 2.876505 2.515716 1.432804 0.000000 5 C 2.537928 2.879185 2.492914 1.433778 0.000000 6 C 1.516215 2.478727 2.852703 2.500559 1.523512 7 H 2.878233 3.154977 2.887358 1.902893 1.124165 8 H 3.518461 3.934322 3.391926 2.118939 1.092189 9 H 2.153410 3.328141 3.857569 3.387363 2.139568 10 H 2.146529 3.002393 3.238777 2.941177 2.142491 11 C 2.543622 1.501196 2.518147 3.798757 4.348306 12 H 3.282505 2.146450 2.744688 3.965268 4.681129 13 H 2.726984 2.164612 3.473167 4.635063 4.931895 14 H 3.204296 2.137630 2.798507 4.202109 4.910391 15 C 1.500032 2.524403 3.895538 4.363343 3.833619 16 H 2.130606 3.254163 4.488974 4.856579 4.191162 17 H 2.173342 2.711166 4.210389 4.965006 4.681407 18 H 2.144080 3.204719 4.499481 4.756716 4.029346 19 H 3.387779 2.216200 1.094705 2.103993 3.371516 20 H 2.968373 2.167265 1.123766 1.931295 2.951633 21 H 3.963363 3.499593 2.184346 1.089125 2.188824 22 C 4.069864 3.778749 3.889194 4.717869 5.137378 23 F 5.279543 4.997180 4.851912 5.516536 5.978170 24 F 3.255292 3.280893 3.360618 3.864510 4.024135 25 F 4.055329 3.333936 3.219420 4.291941 5.046454 26 S 4.486890 4.399836 5.051890 6.019288 6.233378 27 O 5.716981 5.381637 5.898149 7.001312 7.422482 28 O 5.022296 5.274822 5.932787 6.657217 6.610282 29 O 3.577109 3.522772 4.534329 5.592354 5.734280 6 7 8 9 10 6 C 0.000000 7 H 2.185499 0.000000 8 H 2.228327 1.743069 0.000000 9 H 1.092469 2.456378 2.575538 0.000000 10 H 1.096454 3.078138 2.514145 1.753755 0.000000 11 C 3.916723 4.481002 5.412568 4.664483 4.384083 12 H 4.545072 4.603953 5.744795 5.263034 5.148604 13 H 4.233371 5.003372 6.004826 4.791518 4.721471 14 H 4.475089 5.223906 5.910282 5.332144 4.711337 15 C 2.531279 4.039113 4.713779 2.607811 2.993009 16 H 2.703899 4.596924 4.909565 2.671388 2.793307 17 H 3.483971 4.846216 5.634511 3.680263 3.887667 18 H 2.852043 3.980786 4.851043 2.544886 3.523527 19 H 3.902370 3.543237 4.213227 4.860296 4.332358 20 H 3.183395 3.646942 3.646349 4.270317 3.183176 21 H 3.493625 2.468064 2.452378 4.303440 3.847854 22 C 4.493008 6.039958 5.703768 5.407304 3.891274 23 F 5.474805 6.964966 6.367537 6.382262 4.724116 24 F 3.333336 5.004642 4.503714 4.224535 2.607380 25 F 4.678236 5.814874 5.728171 5.695382 4.337255 26 S 5.229942 7.021045 6.912104 5.939821 4.713174 27 O 6.551801 8.186641 8.120790 7.325655 6.069659 28 O 5.465623 7.482181 7.132474 6.010254 4.751709 29 O 4.636854 6.339969 6.566171 5.263330 4.404254 11 12 13 14 15 11 C 0.000000 12 H 1.095711 0.000000 13 H 1.088519 1.770121 0.000000 14 H 1.093949 1.770436 1.761614 0.000000 15 C 3.114442 3.933171 2.726551 3.782716 0.000000 16 H 3.925278 4.853540 3.561127 4.389955 1.095600 17 H 2.730348 3.573397 2.026301 3.330096 1.088332 18 H 3.805290 4.426136 3.353665 4.633856 1.096039 19 H 2.648734 2.475000 3.706458 2.832869 4.723303 20 H 3.045539 3.464012 3.993322 2.939571 4.339985 21 H 4.636182 4.635858 5.551023 4.958076 5.447839 22 C 4.099020 4.999358 4.553518 3.441064 4.685301 23 F 5.357251 6.188632 5.865067 4.628916 5.939710 24 F 4.070349 4.984928 4.539648 3.743842 4.008753 25 F 3.401963 4.115990 4.073006 2.588670 4.881822 26 S 4.334131 5.350853 4.354966 3.686893 4.508217 27 O 5.010305 5.894272 5.065594 4.136677 5.783357 28 O 5.482155 6.548958 5.424321 4.991224 4.871472 29 O 3.263298 4.315183 3.041000 2.840290 3.361804 16 17 18 19 20 16 H 0.000000 17 H 1.761163 0.000000 18 H 1.761992 1.779543 0.000000 19 H 5.418764 4.873451 5.283705 0.000000 20 H 4.708555 4.639600 5.106776 1.729553 0.000000 21 H 5.936956 6.032597 5.801270 2.424193 2.490471 22 C 4.494662 4.703866 5.752112 4.477438 3.041135 23 F 5.648272 6.010842 6.990461 5.368765 3.842985 24 F 3.749060 4.326361 4.992835 4.201444 2.593929 25 F 4.989600 4.788898 5.912425 3.524786 2.398067 26 S 4.175154 4.224943 5.589573 5.636346 4.479816 27 O 5.558027 5.340303 6.860905 6.268756 5.259931 28 O 4.218889 4.781577 5.879323 6.676851 5.325035 29 O 3.237972 2.871890 4.415808 5.111594 4.286643 21 22 23 24 25 21 H 0.000000 22 C 5.395031 0.000000 23 F 6.022343 1.334694 0.000000 24 F 4.614450 1.339890 2.161205 0.000000 25 F 4.866469 1.343604 2.162653 2.162842 0.000000 26 S 6.854883 1.846236 2.638013 2.648382 2.647856 27 O 7.736266 2.602222 2.952667 3.777329 3.004423 28 O 7.510911 2.601695 2.995182 2.965337 3.778288 29 O 6.536763 2.615737 3.778662 3.020561 2.977881 26 27 28 29 26 S 0.000000 27 O 1.469861 0.000000 28 O 1.469899 2.481127 0.000000 29 O 1.469203 2.478659 2.479414 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7772471 0.3182229 0.2929707 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1433.1385503082 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1433.1160026166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00618 SCF Done: E(RwB97XD) = -1273.79418342 A.U. after 11 cycles Convg = 0.9670D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.37D+01 3.49D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.35D+00 3.92D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.59D-01 4.76D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.19D-03 1.11D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.97D-05 9.28D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.11D-07 5.16D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 78 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.28D-09 4.45D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.33D-12 3.63D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.68D-14 2.44D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.81D-16 1.93D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 622 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.91 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 0.000000390 0.000003154 0.000002010 2 6 0.000004373 0.000004650 0.000003843 3 6 -0.000019506 -0.000070804 -0.000008963 4 6 -0.000055753 -0.000006238 0.000031963 5 6 -0.000005621 0.000021243 -0.000028017 6 6 0.000000606 -0.000004876 -0.000019024 7 1 -0.000048471 -0.000040394 -0.000039055 8 1 -0.000051339 0.000016854 0.000011563 9 1 -0.000007662 -0.000007683 0.000020429 10 1 0.000022902 0.000052847 0.000022233 11 6 0.000003769 0.000009927 0.000011400 12 1 0.000003715 0.000013503 0.000002631 13 1 0.000000782 0.000006035 0.000006048 14 1 0.000011209 0.000010746 0.000009667 15 6 -0.000003070 0.000026093 -0.000000638 16 1 0.000025713 0.000019028 0.000024589 17 1 0.000001367 0.000001145 -0.000010622 18 1 -0.000022553 -0.000001046 0.000029361 19 1 0.000016687 0.000031000 -0.000060107 20 1 0.000061736 0.000062513 0.000083110 21 1 -0.000042157 0.000013191 -0.000011763 22 6 0.000016651 -0.000023258 -0.000011683 23 9 0.000034477 -0.000011304 -0.000003067 24 9 0.000011464 -0.000008040 -0.000007717 25 9 0.000016741 -0.000014455 -0.000010224 26 16 0.000008898 -0.000016268 -0.000001279 27 8 0.000017270 -0.000027953 -0.000023216 28 8 0.000013170 -0.000025629 -0.000006878 29 8 -0.000015787 -0.000033981 -0.000016595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083110 RMS 0.000025854 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 = 0.14960 NET REACTION COORDINATE UP TO THIS POINT = 2.39518 # 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 0.914609 0.910336 -0.297608 2 6 0 0.747401 0.255869 0.858313 3 6 0 1.155513 -1.197839 0.961515 4 6 0 2.140160 -1.670886 0.034167 5 6 0 2.503384 -0.893934 -1.114430 6 6 0 1.526344 0.210924 -1.495622 7 1 0 3.429457 -0.454770 -0.652112 8 1 0 2.888041 -1.495814 -1.940641 9 1 0 2.046674 0.933325 -2.128863 10 1 0 0.728866 -0.223157 -2.110132 11 6 0 0.120425 0.785914 2.115185 12 1 0 0.788185 0.635375 2.970774 13 1 0 -0.113457 1.846850 2.047646 14 1 0 -0.812904 0.252878 2.319255 15 6 0 0.486222 2.322484 -0.567382 16 1 0 -0.119142 2.350451 -1.480064 17 1 0 -0.111334 2.750968 0.234966 18 1 0 1.360568 2.959710 -0.742872 19 1 0 1.343814 -1.561133 1.977209 20 1 0 0.307562 -1.853764 0.625905 21 1 0 2.641246 -2.618904 0.224808 22 6 0 -2.528574 -1.257755 -0.268357 23 9 0 -3.270889 -2.283683 -0.689860 24 9 0 -1.490864 -1.131114 -1.106323 25 9 0 -2.033698 -1.580384 0.938647 26 16 0 -3.525814 0.293873 -0.188624 27 8 0 -4.622209 -0.070051 0.720184 28 8 0 -3.918887 0.499751 -1.589937 29 8 0 -2.580697 1.284479 0.344253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338820 0.000000 3 C 2.467352 1.513431 0.000000 4 C 2.876588 2.516224 1.432926 0.000000 5 C 2.539054 2.880493 2.493724 1.433479 0.000000 6 C 1.516124 2.479876 2.856510 2.501647 1.523360 7 H 2.883340 3.159085 2.885613 1.900580 1.124373 8 H 3.519026 3.935083 3.393074 2.118925 1.092174 9 H 2.153043 3.327203 3.858298 3.386644 2.139284 10 H 2.145821 3.006905 3.250699 2.947149 2.142493 11 C 2.543183 1.501257 2.517466 3.800767 4.350953 12 H 3.282363 2.146667 2.744581 3.971188 4.687173 13 H 2.726572 2.164903 3.472765 4.637602 4.935431 14 H 3.203830 2.137501 2.796910 4.200367 4.909495 15 C 1.500152 2.524226 3.895914 4.363986 3.835824 16 H 2.130909 3.256713 4.491816 4.854740 4.187764 17 H 2.173504 2.711365 4.210207 4.966119 4.684328 18 H 2.144079 3.201644 4.498021 4.759619 4.036664 19 H 3.386321 2.215657 1.095023 2.102766 3.368678 20 H 2.976848 2.167492 1.123340 1.934428 2.961701 21 H 3.963550 3.500329 2.183934 1.089114 2.188170 22 C 4.069027 3.780537 3.884414 4.696731 5.115546 23 F 5.279584 4.999282 4.847590 5.493558 5.954317 24 F 3.256967 3.285323 3.359124 3.844009 4.001292 25 F 4.052718 3.333585 3.212153 4.271693 5.027072 26 S 4.484334 4.399760 5.046072 6.001098 6.214437 27 O 5.714316 5.381265 5.891707 6.983045 7.403962 28 O 5.020097 5.275192 5.928006 6.637879 6.588932 29 O 3.573393 3.521155 4.527933 5.578246 5.720238 6 7 8 9 10 6 C 0.000000 7 H 2.185520 0.000000 8 H 2.228276 1.742760 0.000000 9 H 1.092520 2.453506 2.577603 0.000000 10 H 1.096367 3.077768 2.512054 1.753402 0.000000 11 C 3.917288 4.488532 5.414397 4.663058 4.386539 12 H 4.546838 4.614113 5.750944 5.261072 5.153271 13 H 4.233196 5.013819 6.007397 4.789981 4.720334 14 H 4.475168 5.227563 5.907760 5.331600 4.714142 15 C 2.530250 4.047585 4.715291 2.608255 2.986510 16 H 2.699156 4.598622 4.903981 2.668323 2.782007 17 H 3.482635 4.858071 5.636015 3.680830 3.879541 18 H 2.854809 3.993396 4.859991 2.549108 3.521234 19 H 3.903084 3.533734 4.211704 4.855530 4.344502 20 H 3.201444 3.651950 3.657069 4.287321 3.212829 21 H 3.494398 2.464496 2.451817 4.302513 3.853406 22 C 4.483922 6.024134 5.673881 5.403259 3.882454 23 F 5.466787 6.945573 6.333846 6.379369 4.718154 24 F 3.325081 4.987314 4.472571 4.221572 2.599850 25 F 4.669941 5.800309 5.702715 5.690148 4.332306 26 S 5.219140 7.010783 6.885497 5.935153 4.697001 27 O 6.541669 8.176828 8.094234 7.321054 6.055422 28 O 5.453701 7.469189 7.102080 6.005526 4.732316 29 O 4.626602 6.335589 6.546592 5.258534 4.387503 11 12 13 14 15 11 C 0.000000 12 H 1.095718 0.000000 13 H 1.088507 1.769971 0.000000 14 H 1.094018 1.770386 1.761745 0.000000 15 C 3.113040 3.931420 2.724741 3.782020 0.000000 16 H 3.928229 4.855377 3.563479 4.394991 1.095553 17 H 2.729536 3.573445 2.025646 3.328200 1.088317 18 H 3.798925 4.418294 3.346371 4.628990 1.096054 19 H 2.650349 2.473973 3.707148 2.838849 4.721535 20 H 3.036589 3.453291 3.986621 2.925888 4.347056 21 H 4.639057 4.643759 5.554646 4.956309 5.448762 22 C 4.107925 5.007674 4.564563 3.452720 4.690045 23 F 5.365791 6.196549 5.875765 4.640108 5.945390 24 F 4.080363 4.993723 4.551158 3.756281 4.015802 25 F 3.409377 4.123366 4.082050 2.599473 4.883697 26 S 4.341047 5.358078 4.365411 3.694728 4.511668 27 O 5.017098 5.902130 5.075974 4.143925 5.786028 28 O 5.488703 6.555533 5.433966 4.998986 4.875753 29 O 3.268153 4.320800 3.050423 2.844279 3.363708 16 17 18 19 20 16 H 0.000000 17 H 1.761194 0.000000 18 H 1.761871 1.779392 0.000000 19 H 5.421575 4.873098 5.276092 0.000000 20 H 4.721504 4.640243 5.113893 1.727853 0.000000 21 H 5.934713 6.034262 5.804953 2.423452 2.488453 22 C 4.504747 4.708104 5.756527 4.486647 3.032919 23 F 5.659782 6.015464 6.996169 5.378737 3.836845 24 F 3.760665 4.332750 4.999760 4.210521 2.599456 25 F 4.996714 4.790747 5.912783 3.533633 2.377823 26 S 4.183628 4.227933 5.593800 5.643151 4.468844 27 O 5.565747 5.342432 6.863935 6.276692 5.243391 28 O 4.227911 4.784947 5.885709 6.683397 5.320889 29 O 3.244023 2.874072 4.418350 5.115256 4.274335 21 22 23 24 25 21 H 0.000000 22 C 5.368704 0.000000 23 F 5.991855 1.334625 0.000000 24 F 4.589091 1.339801 2.161098 0.000000 25 F 4.841817 1.343820 2.162708 2.162965 0.000000 26 S 6.832849 1.846183 2.638185 2.648354 2.647638 27 O 7.713613 2.602145 2.952025 3.777208 3.004866 28 O 7.486966 2.601609 2.996255 2.964608 3.778179 29 O 6.520687 2.615523 3.778563 3.021092 2.976567 26 27 28 29 26 S 0.000000 27 O 1.469849 0.000000 28 O 1.469889 2.481128 0.000000 29 O 1.469184 2.478678 2.479445 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7748955 0.3192171 0.2937076 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1433.4736004814 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1433.4510571005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00617 SCF Done: E(RwB97XD) = -1273.79420140 A.U. after 10 cycles Convg = 0.8750D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.38D+01 3.49D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.35D+00 3.93D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.59D-01 4.70D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.20D-03 1.12D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.00D-05 9.33D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.13D-07 5.17D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 78 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.29D-09 4.41D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.39D-12 3.63D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.71D-14 2.44D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.81D-16 1.94D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 622 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.90 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 -0.000002199 0.000000298 0.000002281 2 6 0.000004256 0.000003202 0.000002066 3 6 -0.000028431 -0.000075328 0.000002946 4 6 -0.000058206 -0.000002292 0.000021208 5 6 -0.000004622 0.000017668 -0.000018378 6 6 -0.000000399 -0.000000264 -0.000013484 7 1 -0.000034835 -0.000026336 -0.000028452 8 1 -0.000037326 0.000014803 0.000010727 9 1 -0.000006753 -0.000003653 0.000013688 10 1 0.000016250 0.000033503 0.000021575 11 6 0.000002227 0.000007858 0.000006719 12 1 0.000003002 0.000007328 0.000004442 13 1 0.000001623 0.000006705 0.000005598 14 1 0.000008968 0.000008442 0.000009050 15 6 -0.000004840 0.000014051 0.000001926 16 1 0.000009661 0.000010931 0.000016076 17 1 0.000002247 0.000003925 -0.000003539 18 1 -0.000017439 0.000001046 0.000016936 19 1 0.000013414 0.000033944 -0.000071259 20 1 0.000103041 0.000061335 0.000071884 21 1 -0.000028154 0.000012568 -0.000005823 22 6 0.000013687 -0.000019614 -0.000005935 23 9 0.000025216 -0.000009705 -0.000003447 24 9 0.000011482 -0.000007921 -0.000002806 25 9 -0.000009340 -0.000010315 -0.000007559 26 16 0.000009700 -0.000012660 -0.000003010 27 8 0.000011940 -0.000020919 -0.000017900 28 8 0.000010879 -0.000020383 -0.000007336 29 8 -0.000015049 -0.000028218 -0.000018194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103041 RMS 0.000024318 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 = 0.14963 NET REACTION COORDINATE UP TO THIS POINT = 2.54481 # 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 0.912965 0.915905 -0.293680 2 6 0 0.749499 0.261202 0.862662 3 6 0 1.159352 -1.191614 0.966853 4 6 0 2.132044 -1.669584 0.029092 5 6 0 2.491390 -0.894070 -1.121235 6 6 0 1.521171 0.219131 -1.494912 7 1 0 3.423482 -0.463013 -0.662728 8 1 0 2.867679 -1.496910 -1.950561 9 1 0 2.045834 0.942058 -2.124045 10 1 0 0.720895 -0.205876 -2.111976 11 6 0 0.123119 0.790931 2.120053 12 1 0 0.791754 0.641630 2.975185 13 1 0 -0.112452 1.851499 2.052727 14 1 0 -0.809149 0.256327 2.325253 15 6 0 0.482524 2.327873 -0.561657 16 1 0 -0.121240 2.356704 -1.475318 17 1 0 -0.116948 2.754125 0.240416 18 1 0 1.356198 2.966780 -0.734385 19 1 0 1.365151 -1.548431 1.981855 20 1 0 0.306191 -1.850548 0.652791 21 1 0 2.629385 -2.620504 0.214995 22 6 0 -2.519676 -1.268683 -0.272404 23 9 0 -3.257182 -2.297550 -0.695086 24 9 0 -1.479393 -1.140005 -1.106773 25 9 0 -2.028216 -1.587983 0.937023 26 16 0 -3.521865 0.279950 -0.197931 27 8 0 -4.620796 -0.086609 0.706752 28 8 0 -3.909957 0.483614 -1.600966 29 8 0 -2.581758 1.273650 0.338002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338837 0.000000 3 C 2.468053 1.513113 0.000000 4 C 2.876645 2.516784 1.433171 0.000000 5 C 2.540134 2.881785 2.494587 1.433111 0.000000 6 C 1.516036 2.481008 2.860314 2.502598 1.523212 7 H 2.887959 3.162513 2.883171 1.897957 1.124648 8 H 3.519636 3.935971 3.394538 2.118963 1.092150 9 H 2.152745 3.326329 3.859022 3.385869 2.139045 10 H 2.145107 3.011221 3.262379 2.952619 2.142389 11 C 2.542751 1.501332 2.516771 3.802898 4.353605 12 H 3.282591 2.146921 2.743959 3.977129 4.693378 13 H 2.726251 2.165239 3.472340 4.640139 4.938843 14 H 3.203051 2.137424 2.795850 4.199059 4.908691 15 C 1.500248 2.524101 3.896309 4.364580 3.837913 16 H 2.131139 3.258138 4.493849 4.852993 4.185540 17 H 2.173714 2.711565 4.210167 4.967074 4.686880 18 H 2.144007 3.199812 4.497244 4.762427 4.042830 19 H 3.384595 2.215038 1.095400 2.101448 3.365378 20 H 2.986176 2.167962 1.122816 1.937908 2.972729 21 H 3.963715 3.501096 2.183578 1.089108 2.187494 22 C 4.068895 3.783705 3.882904 4.678687 5.096237 23 F 5.279919 5.002727 4.846743 5.473804 5.932743 24 F 3.257494 3.287859 3.356422 3.822711 3.978419 25 F 4.053965 3.337771 3.212257 4.258962 5.014457 26 S 4.481220 4.401109 5.043414 5.984890 6.195971 27 O 5.712128 5.383804 5.890569 6.968922 7.387606 28 O 5.015620 5.275363 5.924355 6.618091 6.565470 29 O 3.569326 3.521021 4.524255 5.565786 5.706593 6 7 8 9 10 6 C 0.000000 7 H 2.185552 0.000000 8 H 2.228339 1.742520 0.000000 9 H 1.092568 2.451038 2.579552 0.000000 10 H 1.096285 3.077404 2.510280 1.753101 0.000000 11 C 3.917840 4.495402 5.416338 4.661763 4.388739 12 H 4.548882 4.623921 5.757239 5.259764 5.157762 13 H 4.233095 5.023295 6.009937 4.788601 4.719323 14 H 4.474979 5.230740 5.905547 5.330798 4.716320 15 C 2.529139 4.055674 4.716670 2.608730 2.979965 16 H 2.695760 4.601757 4.899983 2.668011 2.771523 17 H 3.481521 4.868294 5.637346 3.681289 3.872639 18 H 2.855730 4.005281 4.867051 2.550735 3.516691 19 H 3.903399 3.522595 4.210005 4.850183 4.356257 20 H 3.220617 3.656959 3.669295 4.305325 3.243589 21 H 3.495060 2.460844 2.451302 4.301568 3.858440 22 C 4.476222 6.010206 5.647291 5.399985 3.874905 23 F 5.459493 6.928048 6.303266 6.376438 4.712513 24 F 3.316819 4.969274 4.442567 4.218656 2.593126 25 F 4.666703 5.791871 5.684736 5.689388 4.331770 26 S 5.207502 7.000420 6.859681 5.928540 4.679809 27 O 6.531811 8.168694 8.070162 7.315431 6.040953 28 O 5.438598 7.453571 7.069727 5.996268 4.709705 29 O 4.615799 6.330905 6.527624 5.252260 4.370229 11 12 13 14 15 11 C 0.000000 12 H 1.095726 0.000000 13 H 1.088499 1.769831 0.000000 14 H 1.094090 1.770243 1.761883 0.000000 15 C 3.111740 3.930432 2.723221 3.780737 0.000000 16 H 3.929128 4.856132 3.564044 4.396493 1.095508 17 H 2.728515 3.573141 2.024654 3.326362 1.088292 18 H 3.795078 4.414276 3.341972 4.625654 1.096058 19 H 2.652237 2.472217 3.707811 2.846515 4.719556 20 H 3.027175 3.440965 3.979980 2.912050 4.354903 21 H 4.642037 4.651565 5.558214 4.955084 5.449645 22 C 4.117065 5.016144 4.575642 3.464012 4.693835 23 F 5.374957 6.205123 5.886800 4.651624 5.949600 24 F 4.087660 4.999472 4.560709 3.765339 4.021498 25 F 3.418631 4.132495 4.092064 2.610515 4.887104 26 S 4.349719 5.367196 4.377136 3.704841 4.512363 27 O 5.027149 5.913697 5.088524 4.155214 5.786403 28 O 5.496010 6.562942 5.444412 5.008180 4.875997 29 O 3.274917 4.328368 3.061317 2.850659 3.363123 16 17 18 19 20 16 H 0.000000 17 H 1.761166 0.000000 18 H 1.761817 1.779219 0.000000 19 H 5.423236 4.872496 5.269267 0.000000 20 H 4.734187 4.642426 5.121858 1.726002 0.000000 21 H 5.932596 6.035696 5.808621 2.422689 2.486308 22 C 4.510314 4.713711 5.759772 4.500202 3.029864 23 F 5.666125 6.021266 6.999857 5.393807 3.835910 24 F 3.769268 4.339979 5.004492 4.218752 2.605619 25 F 5.001650 4.795009 5.915550 3.550800 2.366260 26 S 4.184361 4.231684 5.594850 5.654854 4.462820 27 O 5.565718 5.345267 6.864730 6.292405 5.233507 28 O 4.228313 4.788822 5.886380 6.692725 5.320116 29 O 3.242728 2.876911 4.418620 5.122936 4.266140 21 22 23 24 25 21 H 0.000000 22 C 5.345821 0.000000 23 F 5.965251 1.334594 0.000000 24 F 4.563004 1.339745 2.161002 0.000000 25 F 4.825005 1.343948 2.162781 2.163098 0.000000 26 S 6.813297 1.846130 2.638319 2.648388 2.647316 27 O 7.695945 2.602067 2.951754 3.777159 3.004766 28 O 7.462992 2.601635 2.996932 2.964457 3.778074 29 O 6.506579 2.615321 3.778483 3.021309 2.975597 26 27 28 29 26 S 0.000000 27 O 1.469852 0.000000 28 O 1.469898 2.481130 0.000000 29 O 1.469171 2.478701 2.479489 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7725930 0.3200684 0.2943539 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1433.6985607838 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1433.6760248975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00617 SCF Done: E(RwB97XD) = -1273.79421552 A.U. after 10 cycles Convg = 0.5652D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.39D+01 3.50D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.36D+00 3.93D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.59D-01 4.66D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.20D-03 1.12D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.04D-05 9.35D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.16D-07 5.21D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 75 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.31D-09 4.36D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.58D-12 3.89D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.83D-14 2.49D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.86D-16 2.01D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 619 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.88 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 -0.000004890 -0.000002139 0.000004043 2 6 0.000002835 0.000004336 -0.000000116 3 6 -0.000036289 -0.000092572 0.000014306 4 6 -0.000055646 -0.000006727 0.000027863 5 6 -0.000005184 0.000016096 -0.000011547 6 6 -0.000000847 0.000002597 -0.000010557 7 1 -0.000026996 -0.000018381 -0.000024207 8 1 -0.000030489 0.000012238 0.000007932 9 1 -0.000006867 -0.000000634 0.000008563 10 1 0.000010404 0.000023707 0.000015456 11 6 0.000000792 0.000007763 0.000004519 12 1 0.000004743 0.000006078 0.000003362 13 1 0.000001877 0.000004387 0.000005292 14 1 0.000015197 0.000002075 0.000011749 15 6 -0.000006186 0.000001794 0.000005782 16 1 -0.000004637 0.000004340 0.000005692 17 1 0.000004063 0.000005142 0.000004012 18 1 -0.000010205 0.000005680 0.000006387 19 1 0.000015320 0.000040773 -0.000093985 20 1 0.000105045 0.000076462 0.000061946 21 1 -0.000020111 0.000010830 -0.000004716 22 6 0.000014241 -0.000018447 0.000001025 23 9 0.000022012 -0.000006136 0.000003385 24 9 0.000000329 -0.000008599 0.000014424 25 9 0.000000527 -0.000007493 -0.000010229 26 16 0.000008781 -0.000006173 -0.000007393 27 8 0.000010064 -0.000014275 -0.000021100 28 8 0.000016657 -0.000017839 0.000001099 29 8 -0.000024537 -0.000024880 -0.000022989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105045 RMS 0.000025412 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 = 0.14948 NET REACTION COORDINATE UP TO THIS POINT = 2.69429 # 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 0.910795 0.920560 -0.290418 2 6 0 0.752035 0.265652 0.866474 3 6 0 1.163964 -1.186253 0.971237 4 6 0 2.125257 -1.668376 0.023489 5 6 0 2.480067 -0.893908 -1.128489 6 6 0 1.515224 0.226207 -1.494886 7 1 0 3.417407 -0.469630 -0.673665 8 1 0 2.848945 -1.497225 -1.960755 9 1 0 2.043019 0.949694 -2.120817 10 1 0 0.712302 -0.191157 -2.113591 11 6 0 0.128628 0.794817 2.125624 12 1 0 0.803824 0.654740 2.977286 13 1 0 -0.117383 1.852884 2.056059 14 1 0 -0.796869 0.251699 2.339531 15 6 0 0.477673 2.332083 -0.556776 16 1 0 -0.127606 2.360701 -1.469413 17 1 0 -0.120934 2.757198 0.246526 18 1 0 1.350201 2.972324 -0.730413 19 1 0 1.386773 -1.536932 1.985130 20 1 0 0.306239 -1.847705 0.677587 21 1 0 2.619653 -2.621702 0.204845 22 6 0 -2.512149 -1.277502 -0.272851 23 9 0 -3.244444 -2.310501 -0.694523 24 9 0 -1.468761 -1.148883 -1.103266 25 9 0 -2.024877 -1.590307 0.940044 26 16 0 -3.519752 0.268117 -0.208928 27 8 0 -4.621750 -0.098853 0.691858 28 8 0 -3.901817 0.465203 -1.614589 29 8 0 -2.585665 1.267058 0.327690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338846 0.000000 3 C 2.468710 1.512842 0.000000 4 C 2.876811 2.517305 1.433441 0.000000 5 C 2.541116 2.882802 2.495284 1.432739 0.000000 6 C 1.515983 2.481942 2.863598 2.503407 1.523098 7 H 2.891818 3.164945 2.880496 1.895433 1.124937 8 H 3.520246 3.936749 3.395945 2.119019 1.092122 9 H 2.152473 3.325427 3.859509 3.385130 2.138831 10 H 2.144591 3.015135 3.272672 2.957318 2.142260 11 C 2.542608 1.501369 2.515784 3.804315 4.355491 12 H 3.280243 2.146998 2.746487 3.983462 4.697392 13 H 2.726231 2.165711 3.472037 4.643279 4.942970 14 H 3.206263 2.137567 2.790125 4.193990 4.906922 15 C 1.500312 2.524094 3.896730 4.365193 3.839720 16 H 2.131270 3.258737 4.495087 4.851557 4.184336 17 H 2.173939 2.711865 4.210341 4.967979 4.688970 18 H 2.143924 3.199050 4.497117 4.764994 4.047568 19 H 3.382889 2.214405 1.095718 2.100160 3.362052 20 H 2.994297 2.168108 1.122249 1.941348 2.982812 21 H 3.963975 3.501794 2.183323 1.089104 2.186900 22 C 4.067963 3.786065 3.881995 4.663275 5.079516 23 F 5.279116 5.004511 4.844869 5.455415 5.913129 24 F 3.256624 3.288271 3.352045 3.802159 3.957132 25 F 4.054215 3.340844 3.214490 4.250857 5.005829 26 S 4.479070 4.405072 5.044322 5.972449 6.180107 27 O 5.710789 5.388963 5.893639 6.959326 7.374386 28 O 5.012186 5.277674 5.922495 6.600082 6.543082 29 O 3.567541 3.526095 4.526876 5.558965 5.696654 6 7 8 9 10 6 C 0.000000 7 H 2.185611 0.000000 8 H 2.228466 1.742326 0.000000 9 H 1.092607 2.449015 2.581192 0.000000 10 H 1.096208 3.077097 2.508868 1.752827 0.000000 11 C 3.918426 4.500101 5.417755 4.660595 4.391328 12 H 4.548633 4.628657 5.761747 5.254832 5.161487 13 H 4.233285 5.033905 6.013080 4.788464 4.717252 14 H 4.477631 5.230658 5.902809 5.333560 4.722712 15 C 2.528097 4.062671 4.717805 2.609125 2.974132 16 H 2.693623 4.605552 4.897435 2.669622 2.762678 17 H 3.480725 4.876374 5.638473 3.681586 3.867457 18 H 2.855312 4.015421 4.872047 2.550343 3.511083 19 H 3.903290 3.511666 4.208270 4.844870 4.366410 20 H 3.237654 3.661194 3.680902 4.321217 3.271042 21 H 3.495631 2.457561 2.450886 4.300707 3.862730 22 C 4.469256 5.997745 5.624822 5.396753 3.868534 23 F 5.452515 6.911549 6.276476 6.373418 4.707570 24 F 3.308838 4.951826 4.415792 4.215690 2.587476 25 F 4.664861 5.786055 5.672517 5.689311 4.332950 26 S 5.196771 6.991740 6.837078 5.921511 4.663578 27 O 6.523034 8.162731 8.050036 7.309565 6.027535 28 O 5.423632 7.438434 7.038732 5.985990 4.687207 29 O 4.606783 6.328955 6.512544 5.246010 4.354633 11 12 13 14 15 11 C 0.000000 12 H 1.095829 0.000000 13 H 1.088516 1.769980 0.000000 14 H 1.094201 1.769574 1.762342 0.000000 15 C 3.111316 3.925487 2.722247 3.786957 0.000000 16 H 3.929623 4.852937 3.561873 4.404981 1.095486 17 H 2.728411 3.568271 2.022921 3.333929 1.088277 18 H 3.793511 4.406444 3.342361 4.629931 1.096067 19 H 2.653247 2.475405 3.709227 2.844836 4.717734 20 H 3.018489 3.434886 3.971650 2.895928 4.361613 21 H 4.644050 4.660337 5.562398 4.948327 5.450516 22 C 4.125638 5.029178 4.577996 3.479250 4.695610 23 F 5.382736 6.217984 5.888803 4.664867 5.952035 24 F 4.093330 5.006856 4.562693 3.777026 4.025466 25 F 3.425201 4.146341 4.091404 2.619075 4.887573 26 S 4.363281 5.384677 4.383808 3.729478 4.512245 27 O 5.041866 5.935313 5.095061 4.179405 5.785555 28 O 5.508387 6.577561 5.451721 5.032033 4.876899 29 O 3.289827 4.345564 3.069669 2.877195 3.361636 16 17 18 19 20 16 H 0.000000 17 H 1.761165 0.000000 18 H 1.761850 1.779024 0.000000 19 H 5.423906 4.871906 5.263924 0.000000 20 H 4.744314 4.644720 5.128840 1.724472 0.000000 21 H 5.930844 6.036979 5.811999 2.422011 2.484842 22 C 4.511577 4.718736 5.760914 4.513023 3.028493 23 F 5.668798 6.026895 7.001449 5.406212 3.834608 24 F 3.774910 4.346958 5.006986 4.224080 2.609677 25 F 5.001559 4.796537 5.916010 3.568531 2.359923 26 S 4.180238 4.237325 5.594741 5.669751 4.461033 27 O 5.560381 5.349083 6.864341 6.312129 5.229126 28 O 4.225951 4.797089 5.886520 6.703411 5.320841 29 O 3.235381 2.881319 4.417981 5.137094 4.264655 21 22 23 24 25 21 H 0.000000 22 C 5.326392 0.000000 23 F 5.940820 1.334598 0.000000 24 F 4.538224 1.339698 2.160897 0.000000 25 F 4.814141 1.344022 2.162830 2.163154 0.000000 26 S 6.798129 1.846155 2.638346 2.648451 2.647362 27 O 7.683740 2.601979 2.951341 3.777085 3.004959 28 O 7.441028 2.601627 2.997198 2.964201 3.778118 29 O 6.498683 2.615500 3.778603 3.021900 2.975567 26 27 28 29 26 S 0.000000 27 O 1.469858 0.000000 28 O 1.469932 2.481161 0.000000 29 O 1.469136 2.478704 2.479451 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7706162 0.3206741 0.2948602 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1433.7887830704 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1433.7662597467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00616 SCF Done: E(RwB97XD) = -1273.79422903 A.U. after 10 cycles Convg = 0.5762D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.41D+01 3.51D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.38D+00 3.95D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.59D-01 4.68D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.21D-03 1.12D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.08D-05 9.52D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.18D-07 5.28D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.32D-09 4.34D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.57D-12 3.71D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.81D-14 2.58D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.85D-16 2.03D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 621 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.89 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 -0.000007999 -0.000004170 0.000006105 2 6 0.000000800 0.000002436 -0.000000794 3 6 -0.000029493 -0.000084985 0.000014715 4 6 -0.000048992 0.000000325 0.000035302 5 6 -0.000007766 0.000013167 -0.000009214 6 6 -0.000003377 0.000004032 -0.000008643 7 1 -0.000022084 -0.000013647 -0.000023463 8 1 -0.000028739 0.000009370 0.000002097 9 1 -0.000009164 0.000002079 0.000003793 10 1 0.000003662 0.000016957 0.000009639 11 6 -0.000019175 0.000002077 0.000035048 12 1 -0.000002941 0.000031917 -0.000031493 13 1 -0.000006163 -0.000037509 0.000009120 14 1 0.000071104 0.000023044 0.000015509 15 6 -0.000007076 -0.000001492 0.000005563 16 1 -0.000007957 0.000002318 0.000006431 17 1 0.000003651 0.000005132 0.000005874 18 1 -0.000009670 0.000005285 0.000004313 19 1 0.000017902 0.000036391 -0.000090212 20 1 0.000092453 0.000060703 0.000043714 21 1 -0.000015283 0.000008265 -0.000007196 22 6 0.000011841 -0.000015568 0.000009830 23 9 0.000021800 0.000000039 0.000016467 24 9 -0.000001122 -0.000005760 0.000018427 25 9 -0.000006846 0.000006507 -0.000015590 26 16 0.000003290 -0.000005655 -0.000026253 27 8 0.000008067 -0.000009733 -0.000020491 28 8 0.000018087 -0.000024932 0.000019171 29 8 -0.000018809 -0.000026595 -0.000027768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092453 RMS 0.000025640 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= -0.0007978165 Current lowest Hessian eigenvalue = 0.0000431942 Pt 19 Step number 1 out of a maximum of 40 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.14822 NET REACTION COORDINATE UP TO THIS POINT = 2.84251 # 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 0.907389 0.924389 -0.288588 2 6 0 0.753965 0.269370 0.868958 3 6 0 1.168682 -1.181521 0.973918 4 6 0 2.120349 -1.666333 0.017632 5 6 0 2.469313 -0.892948 -1.136542 6 6 0 1.507527 0.231860 -1.496222 7 1 0 3.411425 -0.473429 -0.686697 8 1 0 2.831092 -1.496923 -1.971440 9 1 0 2.036461 0.955851 -2.120650 10 1 0 0.701928 -0.180180 -2.114893 11 6 0 0.135464 0.798080 2.130725 12 1 0 0.822214 0.675451 2.976116 13 1 0 -0.129299 1.851326 2.056074 14 1 0 -0.778150 0.240800 2.359770 15 6 0 0.472091 2.335595 -0.553215 16 1 0 -0.135985 2.364085 -1.463965 17 1 0 -0.124152 2.760280 0.252051 18 1 0 1.343688 2.976498 -0.729131 19 1 0 1.405704 -1.527221 1.986515 20 1 0 0.308111 -1.845512 0.696389 21 1 0 2.613433 -2.621048 0.195181 22 6 0 -2.505982 -1.285860 -0.269178 23 9 0 -3.234891 -2.322692 -0.687302 24 9 0 -1.460060 -1.160216 -1.096862 25 9 0 -2.022265 -1.590651 0.947176 26 16 0 -3.516592 0.258218 -0.217706 27 8 0 -4.621732 -0.106079 0.680327 28 8 0 -3.893125 0.447170 -1.626004 29 8 0 -2.586602 1.261640 0.317561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338844 0.000000 3 C 2.469221 1.512644 0.000000 4 C 2.876958 2.517680 1.433596 0.000000 5 C 2.541919 2.883650 2.495788 1.432487 0.000000 6 C 1.515963 2.482608 2.866017 2.504085 1.523022 7 H 2.895269 3.167634 2.879051 1.893667 1.125136 8 H 3.520707 3.937272 3.396796 2.119024 1.092119 9 H 2.152265 3.324727 3.859760 3.384543 2.138665 10 H 2.144220 3.017975 3.280442 2.961120 2.142162 11 C 2.542616 1.501377 2.514868 3.805031 4.356772 12 H 3.275288 2.147015 2.752667 3.990205 4.699656 13 H 2.726054 2.166098 3.471884 4.646513 4.947386 14 H 3.212809 2.137923 2.780960 4.186176 4.904652 15 C 1.500338 2.524146 3.897112 4.365552 3.840919 16 H 2.131399 3.259198 4.496304 4.850819 4.183665 17 H 2.174135 2.712249 4.210738 4.968666 4.690451 18 H 2.143732 3.198469 4.496680 4.766208 4.050387 19 H 3.381538 2.213919 1.095919 2.099183 3.359621 20 H 3.000277 2.168246 1.121824 1.943457 2.989617 21 H 3.964183 3.502302 2.183111 1.089099 2.186455 22 C 4.066532 3.786997 3.880635 4.650802 5.065596 23 F 5.278351 5.005167 4.842869 5.441170 5.897790 24 F 3.256333 3.287867 3.346472 3.783858 3.938652 25 F 4.054062 3.342641 3.217180 4.246297 5.000295 26 S 4.474418 4.406656 5.044265 5.961072 6.164455 27 O 5.707175 5.392092 5.896751 6.951922 7.362276 28 O 5.006132 5.277489 5.918963 6.582576 6.520438 29 O 3.562180 3.528176 4.527914 5.551430 5.684976 6 7 8 9 10 6 C 0.000000 7 H 2.185770 0.000000 8 H 2.228531 1.742095 0.000000 9 H 1.092631 2.447364 2.582596 0.000000 10 H 1.096139 3.076867 2.507534 1.752591 0.000000 11 C 3.918916 4.504056 5.418598 4.659707 4.393535 12 H 4.546232 4.630349 5.764817 5.246907 5.163811 13 H 4.233282 5.046187 6.016274 4.789302 4.713271 14 H 4.482530 5.229113 5.899635 5.339241 4.731857 15 C 2.527269 4.067938 4.718521 2.609176 2.969981 16 H 2.692314 4.608660 4.895760 2.670932 2.756645 17 H 3.480193 4.882461 5.639252 3.681565 3.864083 18 H 2.854524 4.022354 4.875162 2.549367 3.506681 19 H 3.903100 3.504205 4.206906 4.840692 4.373941 20 H 3.249864 3.664164 3.688395 4.332497 3.291159 21 H 3.496134 2.454948 2.450567 4.300020 3.866280 22 C 4.462888 5.987493 5.605944 5.393237 3.862626 23 F 5.447074 6.898789 6.255162 6.371065 4.703925 24 F 3.302112 4.936728 4.392294 4.213257 2.582838 25 F 4.663816 5.782968 5.664114 5.689418 4.334388 26 S 5.184310 6.982312 6.815365 5.911369 4.646227 27 O 6.513017 8.156918 8.031868 7.301007 6.013328 28 O 5.406501 7.422012 7.008133 5.971886 4.663378 29 O 4.594796 6.324186 6.496200 5.235560 4.337063 11 12 13 14 15 11 C 0.000000 12 H 1.096060 0.000000 13 H 1.088576 1.770462 0.000000 14 H 1.094401 1.769171 1.762677 0.000000 15 C 3.111399 3.915973 2.721135 3.799573 0.000000 16 H 3.930375 4.846023 3.557195 4.420595 1.095460 17 H 2.728928 3.558462 2.020081 3.349325 1.088263 18 H 3.792636 4.392677 3.345605 4.639780 1.096078 19 H 2.653551 2.484257 3.711556 2.834508 4.716270 20 H 3.012591 3.437544 3.963165 2.880885 4.366927 21 H 4.645116 4.670008 5.566653 4.937455 5.451032 22 C 4.132745 5.045350 4.571362 3.496779 4.697290 23 F 5.388857 6.234547 5.881601 4.678858 5.954773 24 F 4.098529 5.016731 4.558653 3.791590 4.031061 25 F 3.429668 4.164478 4.081688 2.626301 4.887575 26 S 4.375396 5.403685 4.379705 3.760685 4.509728 27 O 5.054906 5.959696 5.089800 4.208797 5.781905 28 O 5.519573 6.592878 5.449380 5.062811 4.875668 29 O 3.303346 4.362517 3.067327 2.912599 3.356670 16 17 18 19 20 16 H 0.000000 17 H 1.761198 0.000000 18 H 1.761949 1.778770 0.000000 19 H 5.424470 4.871498 5.259474 0.000000 20 H 4.752373 4.647323 5.133839 1.723498 0.000000 21 H 5.929891 6.037905 5.813702 2.421558 2.483380 22 C 4.512926 4.723986 5.761877 4.521912 3.027316 23 F 5.672062 6.032883 7.003324 5.414535 3.833427 24 F 3.782676 4.355974 5.010852 4.225460 2.609944 25 F 5.001158 4.797566 5.915953 3.582628 2.357647 26 S 4.173289 4.241419 5.592221 5.681142 4.459775 27 O 5.551722 5.350482 6.861130 6.328962 5.227737 28 O 4.221010 4.804449 5.884395 6.710149 5.319801 29 O 3.224088 2.883379 4.414010 5.147977 4.263480 21 22 23 24 25 21 H 0.000000 22 C 5.311004 0.000000 23 F 5.922050 1.334599 0.000000 24 F 4.516276 1.339701 2.160813 0.000000 25 F 4.808005 1.344022 2.162836 2.163201 0.000000 26 S 6.785120 1.846120 2.638365 2.648432 2.647315 27 O 7.675158 2.601892 2.950781 3.777006 3.005393 28 O 7.420645 2.601641 2.997760 2.963695 3.778106 29 O 6.490809 2.615439 3.778553 3.022429 2.974971 26 27 28 29 26 S 0.000000 27 O 1.469868 0.000000 28 O 1.469960 2.481152 0.000000 29 O 1.469098 2.478711 2.479478 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7688517 0.3213138 0.2954035 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1433.9655422177 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1433.9430251380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F DSYEVD returned Info= 619 IAlg= 4 N= 309 NDim= 309 NE2= 17557997 trying DSYEV. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00616 SCF Done: E(RwB97XD) = -1273.79424072 A.U. after 10 cycles Convg = 0.5910D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.42D+01 3.53D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.39D+00 3.96D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.59D-01 4.70D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.22D-03 1.12D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.10D-05 9.72D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.20D-07 5.39D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.33D-09 4.38D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.60D-12 3.79D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.86D-14 2.61D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.92D-16 2.04D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 620 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.89 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 -0.000011355 -0.000005321 0.000006867 2 6 -0.000000991 -0.000002023 0.000003315 3 6 -0.000011414 -0.000053948 0.000005857 4 6 -0.000035122 0.000004799 0.000019823 5 6 -0.000002028 0.000006122 -0.000004893 6 6 -0.000004363 0.000005405 -0.000005417 7 1 -0.000020184 -0.000008485 -0.000022640 8 1 -0.000025978 0.000007662 0.000002115 9 1 -0.000010051 0.000005045 -0.000001659 10 1 -0.000004635 0.000009928 0.000004887 11 6 -0.000042816 0.000008926 0.000128669 12 1 -0.000072613 0.000048330 -0.000107226 13 1 0.000009491 -0.000121877 0.000025553 14 1 0.000108512 0.000097435 -0.000078828 15 6 -0.000008229 -0.000000218 0.000002749 16 1 -0.000008898 0.000001422 0.000006845 17 1 0.000008106 0.000005794 0.000003577 18 1 -0.000010388 0.000003494 -0.000000315 19 1 0.000013950 0.000029549 -0.000063663 20 1 0.000057828 0.000039389 0.000029416 21 1 -0.000008604 0.000005825 -0.000005644 22 6 0.000009923 -0.000018101 0.000017166 23 9 0.000014649 0.000000455 0.000021081 24 9 0.000002982 -0.000011876 0.000020228 25 9 -0.000010065 0.000003047 -0.000018614 26 16 -0.000004677 -0.000019405 -0.000026060 27 8 0.000011669 -0.000004058 -0.000018530 28 8 0.000024063 -0.000021377 0.000031981 29 8 0.000031238 -0.000015938 0.000023358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128669 RMS 0.000035071 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 = 0.14951 NET REACTION COORDINATE UP TO THIS POINT = 2.99203 # 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 0.903453 0.929186 -0.289299 2 6 0 0.756260 0.274668 0.869345 3 6 0 1.174240 -1.175095 0.974655 4 6 0 2.116784 -1.662126 0.010341 5 6 0 2.458567 -0.890374 -1.146863 6 6 0 1.498333 0.237707 -1.500100 7 1 0 3.405454 -0.474245 -0.703607 8 1 0 2.812820 -1.495583 -1.984114 9 1 0 2.026799 0.961869 -2.124768 10 1 0 0.689556 -0.170663 -2.117002 11 6 0 0.140154 0.802798 2.132551 12 1 0 0.829058 0.682377 2.976228 13 1 0 -0.127692 1.855090 2.058213 14 1 0 -0.771514 0.243555 2.363551 15 6 0 0.464857 2.339588 -0.552756 16 1 0 -0.151040 2.366095 -1.458338 17 1 0 -0.124528 2.765679 0.256810 18 1 0 1.334668 2.980586 -0.737193 19 1 0 1.424650 -1.516010 1.985852 20 1 0 0.311688 -1.842060 0.711918 21 1 0 2.609675 -2.617523 0.184710 22 6 0 -2.499441 -1.298645 -0.258823 23 9 0 -3.227881 -2.336681 -0.674624 24 9 0 -1.450392 -1.178136 -1.083471 25 9 0 -2.020286 -1.598002 0.960635 26 16 0 -3.508374 0.246814 -0.218261 27 8 0 -4.621107 -0.114367 0.671688 28 8 0 -3.873546 0.433632 -1.629839 29 8 0 -2.581216 1.249866 0.322559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338848 0.000000 3 C 2.469595 1.512484 0.000000 4 C 2.876952 2.517952 1.433698 0.000000 5 C 2.542556 2.884487 2.496278 1.432319 0.000000 6 C 1.515937 2.483206 2.868006 2.504652 1.522955 7 H 2.898496 3.170690 2.878554 1.892473 1.125271 8 H 3.521020 3.937697 3.397348 2.118974 1.092136 9 H 2.152190 3.324338 3.860038 3.384100 2.138580 10 H 2.143809 3.020105 3.286661 2.964292 2.142090 11 C 2.542431 1.501399 2.514382 3.806139 4.358490 12 H 3.275685 2.147203 2.752389 3.993923 4.704118 13 H 2.726054 2.166221 3.471475 4.647823 4.949628 14 H 3.211420 2.137221 2.779848 4.184672 4.903288 15 C 1.500337 2.524120 3.897333 4.365736 3.841939 16 H 2.131506 3.258123 4.496203 4.850423 4.184693 17 H 2.174325 2.712218 4.210915 4.968872 4.691418 18 H 2.143548 3.199612 4.497316 4.767105 4.051582 19 H 3.380375 2.213562 1.096106 2.098343 3.357724 20 H 3.005400 2.168632 1.121547 1.944983 2.994973 21 H 3.964217 3.502661 2.182907 1.089096 2.186084 22 C 4.067413 3.787831 3.877198 4.638329 5.053429 23 F 5.280368 5.007631 4.842321 5.430437 5.886468 24 F 3.257622 3.285337 3.335353 3.762368 3.920049 25 F 4.061682 3.350288 3.222427 4.245293 5.000241 26 S 4.464852 4.401224 5.037037 5.944637 6.144907 27 O 5.703794 5.395043 5.899404 6.944934 7.350585 28 O 4.986215 5.263677 5.903518 6.554879 6.487057 29 O 3.552482 3.519763 4.517644 5.536098 5.669148 6 7 8 9 10 6 C 0.000000 7 H 2.185953 0.000000 8 H 2.228551 1.741852 0.000000 9 H 1.092655 2.445979 2.583928 0.000000 10 H 1.096109 3.076678 2.506256 1.752401 0.000000 11 C 3.919201 4.509636 5.419652 4.659345 4.394106 12 H 4.547876 4.638617 5.769212 5.247176 5.166055 13 H 4.233377 5.053372 6.017809 4.789259 4.712111 14 H 4.481076 5.231611 5.896969 5.337747 4.730926 15 C 2.526546 4.072778 4.719136 2.609404 2.966263 16 H 2.692993 4.613654 4.896270 2.675624 2.752377 17 H 3.480095 4.886746 5.639868 3.681556 3.862619 18 H 2.851701 4.028045 4.876048 2.545512 3.500060 19 H 3.902924 3.498864 4.205718 4.837320 4.379924 20 H 3.259845 3.666881 3.693819 4.341706 3.307437 21 H 3.496570 2.452756 2.450268 4.299474 3.869348 22 C 4.459075 5.978734 5.588875 5.392451 3.859388 23 F 5.444813 6.889894 6.237970 6.371422 4.703020 24 F 3.297449 4.921280 4.368856 4.213642 2.581194 25 F 4.669660 5.785429 5.660472 5.696626 4.341933 26 S 5.168202 6.968250 6.790558 5.897815 4.626243 27 O 6.502936 8.151480 8.014007 7.291989 5.998592 28 O 5.377016 7.393645 6.968132 5.944582 4.628650 29 O 4.581405 6.313936 6.477179 5.225529 4.320568 11 12 13 14 15 11 C 0.000000 12 H 1.095847 0.000000 13 H 1.088387 1.770134 0.000000 14 H 1.094190 1.769116 1.762040 0.000000 15 C 3.110954 3.915701 2.720848 3.798265 0.000000 16 H 3.927235 4.843642 3.553562 4.415541 1.095495 17 H 2.727887 3.555940 2.018474 3.349338 1.088268 18 H 3.795399 4.396236 3.349557 4.641331 1.096114 19 H 2.654867 2.483642 3.712049 2.839341 4.715015 20 H 3.007141 3.430387 3.959101 2.872457 4.371389 21 H 4.646635 4.674666 5.568433 4.936147 5.451334 22 C 4.135480 5.046673 4.576013 3.498708 4.702149 23 F 5.392608 6.237162 5.886468 4.682079 5.959753 24 F 4.098382 5.013836 4.562912 3.789992 4.040323 25 F 3.435800 4.169113 4.087839 2.630387 4.896008 26 S 4.375750 5.404423 4.381540 3.762468 4.503127 27 O 5.064081 5.970762 5.098234 4.220174 5.778252 28 O 5.513768 6.587276 5.445520 5.060226 4.859477 29 O 3.298756 4.358207 3.065708 2.907461 3.351452 16 17 18 19 20 16 H 0.000000 17 H 1.761279 0.000000 18 H 1.762095 1.778617 0.000000 19 H 5.423650 4.870565 5.257608 0.000000 20 H 4.757384 4.650664 5.138515 1.722759 0.000000 21 H 5.929384 6.038206 5.815013 2.421101 2.481941 22 C 4.514880 4.735485 5.765505 4.525959 3.023258 23 F 5.674262 6.044208 7.006718 5.421963 3.833497 24 F 3.793469 4.371263 5.017114 4.219096 2.601758 25 F 5.005953 4.809467 5.924677 3.595188 2.357865 26 S 4.159427 4.245089 5.585504 5.683343 4.452135 27 O 5.538159 5.355932 6.858202 6.343722 5.226759 28 O 4.197722 4.801356 5.865942 6.704118 5.308370 29 O 3.212992 2.887443 4.410511 5.144276 4.252118 21 22 23 24 25 21 H 0.000000 22 C 5.295207 0.000000 23 F 5.907147 1.334554 0.000000 24 F 4.490463 1.339803 2.160753 0.000000 25 F 4.803958 1.343980 2.162870 2.163201 0.000000 26 S 6.767373 1.846087 2.638445 2.648464 2.647178 27 O 7.667277 2.601890 2.948273 3.776986 3.008144 28 O 7.391501 2.601660 3.000658 2.961079 3.777918 29 O 6.474646 2.615263 3.778342 3.025042 2.971891 26 27 28 29 26 S 0.000000 27 O 1.469910 0.000000 28 O 1.469967 2.481165 0.000000 29 O 1.469089 2.478746 2.479559 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7668861 0.3224087 0.2962054 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1434.4770227645 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1434.4544875463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00616 SCF Done: E(RwB97XD) = -1273.79425023 A.U. after 10 cycles Convg = 0.4321D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.43D+01 3.53D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.41D+00 3.97D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.59D-01 4.70D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.22D-03 1.12D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.13D-05 9.70D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.23D-07 5.42D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.35D-09 4.32D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.72D-12 3.79D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.92D-14 2.64D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.95D-16 2.04D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 620 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.86 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 -0.000006200 -0.000011831 0.000005796 2 6 0.000005191 0.000008291 -0.000009363 3 6 -0.000009780 -0.000043985 0.000004754 4 6 -0.000035244 0.000009417 0.000011773 5 6 0.000009402 0.000001681 0.000001698 6 6 -0.000001852 0.000006199 -0.000003804 7 1 -0.000021164 -0.000006863 -0.000019750 8 1 -0.000020070 0.000008195 0.000007158 9 1 -0.000009161 0.000005112 -0.000003699 10 1 -0.000003465 0.000004724 0.000004185 11 6 0.000005617 0.000004613 0.000007450 12 1 0.000007012 0.000005517 -0.000002796 13 1 0.000005065 0.000001281 0.000001830 14 1 0.000001670 0.000002796 -0.000002618 15 6 -0.000014054 0.000013656 -0.000004969 16 1 0.000005243 -0.000000247 0.000024374 17 1 0.000021857 0.000002009 -0.000012553 18 1 -0.000027914 -0.000008140 -0.000002172 19 1 0.000007329 0.000024250 -0.000058683 20 1 0.000047333 0.000037781 0.000018178 21 1 -0.000004356 0.000004733 -0.000002118 22 6 0.000008684 -0.000014721 0.000015040 23 9 0.000006439 -0.000005115 0.000014526 24 9 0.000000408 -0.000013255 0.000024044 25 9 -0.000002691 0.000003267 -0.000010110 26 16 -0.000031108 -0.000012904 -0.000010404 27 8 0.000042955 0.000006305 -0.000038526 28 8 0.000025686 -0.000018747 0.000049075 29 8 -0.000012832 -0.000014018 -0.000008316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058683 RMS 0.000017511 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 = 0.14801 NET REACTION COORDINATE UP TO THIS POINT = 3.14004 # 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 0.899794 0.933855 -0.290759 2 6 0 0.759191 0.280245 0.869222 3 6 0 1.179337 -1.168808 0.974310 4 6 0 2.114420 -1.657395 0.003527 5 6 0 2.448984 -0.887249 -1.156764 6 6 0 1.488560 0.242336 -1.504509 7 1 0 3.399775 -0.472722 -0.720309 8 1 0 2.796600 -1.493749 -1.995875 9 1 0 2.014973 0.966294 -2.131174 10 1 0 0.676398 -0.164430 -2.117985 11 6 0 0.147471 0.808612 2.134499 12 1 0 0.838394 0.686721 2.976296 13 1 0 -0.119006 1.861366 2.061674 14 1 0 -0.764392 0.250445 2.367460 15 6 0 0.458252 2.343486 -0.553335 16 1 0 -0.166793 2.367550 -1.452709 17 1 0 -0.122825 2.771884 0.261020 18 1 0 1.326135 2.984051 -0.748148 19 1 0 1.439512 -1.506732 1.984099 20 1 0 0.315312 -1.837498 0.721779 21 1 0 2.607830 -2.612964 0.175451 22 6 0 -2.494127 -1.311393 -0.245517 23 9 0 -3.221408 -2.352210 -0.656279 24 9 0 -1.442283 -1.197180 -1.067771 25 9 0 -2.018792 -1.601978 0.977495 26 16 0 -3.502698 0.234651 -0.219304 27 8 0 -4.621826 -0.122056 0.664400 28 8 0 -3.857791 0.415082 -1.634270 29 8 0 -2.578999 1.239786 0.323476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338855 0.000000 3 C 2.469765 1.512389 0.000000 4 C 2.876890 2.518039 1.433708 0.000000 5 C 2.542907 2.884972 2.496549 1.432247 0.000000 6 C 1.515926 2.483549 2.869057 2.504965 1.522926 7 H 2.900496 3.172736 2.878648 1.891963 1.125314 8 H 3.521158 3.937876 3.397518 2.118905 1.092147 9 H 2.152163 3.324159 3.860179 3.383870 2.138565 10 H 2.143570 3.021258 3.289987 2.966086 2.142072 11 C 2.542351 1.501432 2.514155 3.806720 4.359509 12 H 3.276965 2.147384 2.750851 3.995057 4.706758 13 H 2.726201 2.166360 3.471312 4.648208 4.950535 14 H 3.209781 2.137033 2.780869 4.185164 4.903090 15 C 1.500322 2.524123 3.897419 4.365780 3.842498 16 H 2.131482 3.256632 4.495366 4.850231 4.186119 17 H 2.174525 2.712218 4.211112 4.968911 4.691862 18 H 2.143426 3.201231 4.498294 4.767539 4.051509 19 H 3.379755 2.213385 1.096156 2.097825 3.356757 20 H 3.007865 2.168779 1.121364 1.945537 2.997408 21 H 3.964173 3.502776 2.182740 1.089093 2.185891 22 C 4.069629 3.789464 3.873325 4.628223 5.044265 23 F 5.283572 5.010204 4.840023 5.421178 5.877920 24 F 3.260426 3.283476 3.323220 3.742942 3.904604 25 F 4.069037 3.357332 3.227333 4.246779 5.002691 26 S 4.458243 4.398940 5.031488 5.931401 6.128623 27 O 5.702242 5.399921 5.902985 6.940535 7.341561 28 O 4.970791 5.253778 5.889487 6.530302 6.457514 29 O 3.545826 3.515974 4.511098 5.524872 5.656501 6 7 8 9 10 6 C 0.000000 7 H 2.186097 0.000000 8 H 2.228542 1.741662 0.000000 9 H 1.092673 2.445196 2.584774 0.000000 10 H 1.096093 3.076577 2.505445 1.752283 0.000000 11 C 3.919383 4.513227 5.420215 4.659226 4.394337 12 H 4.549485 4.644338 5.771612 5.248691 5.167437 13 H 4.233578 5.056601 6.018410 4.789050 4.712331 14 H 4.479733 5.234269 5.895895 5.336199 4.729400 15 C 2.526084 4.075717 4.719445 2.609524 2.964011 16 H 2.694330 4.617788 4.897587 2.680287 2.750362 17 H 3.480268 4.888679 5.640234 3.681430 3.862689 18 H 2.848765 4.031134 4.875426 2.541378 3.494503 19 H 3.902824 3.496517 4.205003 4.835544 4.383060 20 H 3.264748 3.668262 3.696025 4.346198 3.315690 21 H 3.496823 2.451571 2.450089 4.299196 3.871124 22 C 4.456561 5.972175 5.575733 5.392174 3.856668 23 F 5.443801 6.883069 6.224781 6.372399 4.702750 24 F 3.294357 4.908268 4.349420 4.214744 2.580374 25 F 4.675827 5.789527 5.660446 5.703605 4.348861 26 S 5.154074 6.956689 6.769397 5.885172 4.607505 27 O 6.494133 8.147789 7.999478 7.283326 5.984533 28 O 5.350715 7.368568 6.932194 5.919469 4.596595 29 O 4.569626 6.306181 6.461321 5.215812 4.304668 11 12 13 14 15 11 C 0.000000 12 H 1.095835 0.000000 13 H 1.088395 1.770011 0.000000 14 H 1.094219 1.769164 1.762127 0.000000 15 C 3.110768 3.917611 2.721018 3.795619 0.000000 16 H 3.923915 4.842693 3.550970 4.408282 1.095506 17 H 2.727163 3.555920 2.017774 3.347589 1.088278 18 H 3.798872 4.403078 3.353200 4.642189 1.096128 19 H 2.655712 2.481337 3.712018 2.844614 4.714407 20 H 3.004305 3.424638 3.957972 2.869414 4.373440 21 H 4.647410 4.675849 5.568941 4.937196 5.451442 22 C 4.139678 5.047597 4.585926 3.501282 4.708443 23 F 5.397090 6.238004 5.896302 4.685482 5.966578 24 F 4.099397 5.010494 4.571563 3.788928 4.051296 25 F 3.441264 4.170954 4.096264 2.633818 4.903660 26 S 4.381045 5.409372 4.392998 3.766951 4.499766 27 O 5.076764 5.984395 5.114853 4.233080 5.776588 28 O 5.513675 6.586750 5.452545 5.060640 4.849268 29 O 3.301417 4.361412 3.075590 2.906797 3.348410 16 17 18 19 20 16 H 0.000000 17 H 1.761330 0.000000 18 H 1.762190 1.778460 0.000000 19 H 5.422355 4.869954 5.257867 0.000000 20 H 4.758493 4.653027 5.140990 1.722406 0.000000 21 H 5.929162 6.038243 5.815699 2.420728 2.481020 22 C 4.517568 4.748979 5.770431 4.525800 3.017515 23 F 5.678125 6.057969 7.011723 5.423155 3.830452 24 F 3.805569 4.388636 5.024837 4.208857 2.588752 25 F 5.009286 4.820653 5.932794 3.603081 2.359852 26 S 4.147145 4.253446 5.581801 5.684439 4.444845 27 O 5.525179 5.364570 6.857217 6.356001 5.226985 28 O 4.179541 4.805894 5.853026 6.696819 5.295269 29 O 3.200847 2.895516 4.409185 5.142904 4.243273 21 22 23 24 25 21 H 0.000000 22 C 5.282165 0.000000 23 F 5.894046 1.334527 0.000000 24 F 4.466929 1.339971 2.160719 0.000000 25 F 4.803228 1.343928 2.162950 2.163178 0.000000 26 S 6.753022 1.846119 2.638545 2.648651 2.647171 27 O 7.662351 2.601841 2.946006 3.777010 3.010645 28 O 7.365352 2.601717 3.003224 2.958883 3.777799 29 O 6.462878 2.615238 3.778233 3.027623 2.969377 26 27 28 29 26 S 0.000000 27 O 1.469904 0.000000 28 O 1.469958 2.481159 0.000000 29 O 1.469056 2.478706 2.479560 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7650842 0.3232084 0.2967758 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1434.7736371328 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1434.7510940478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00616 SCF Done: E(RwB97XD) = -1273.79425769 A.U. after 10 cycles Convg = 0.5377D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.44D+01 3.54D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.43D+00 3.99D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.58D-01 4.71D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.23D-03 1.13D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.15D-05 9.73D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.26D-07 5.50D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.37D-09 4.25D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.84D-12 3.76D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.97D-14 2.67D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.98D-16 2.05D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 620 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.84 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 -0.000003037 -0.000012467 0.000007127 2 6 -0.000002671 0.000012761 -0.000011258 3 6 -0.000000318 -0.000019386 -0.000002954 4 6 -0.000034313 0.000008011 -0.000002189 5 6 0.000013510 -0.000001108 0.000005401 6 6 -0.000001213 0.000006360 -0.000002457 7 1 -0.000017289 -0.000004714 -0.000014003 8 1 -0.000014521 0.000006093 0.000006963 9 1 -0.000009245 0.000002629 -0.000001714 10 1 -0.000002474 0.000000223 0.000005696 11 6 0.000006922 0.000004504 0.000004317 12 1 0.000004736 0.000003145 -0.000002358 13 1 0.000005078 0.000003793 0.000000086 14 1 -0.000003685 0.000003223 -0.000004843 15 6 -0.000014124 0.000022077 -0.000008647 16 1 0.000012278 -0.000000391 0.000032189 17 1 0.000025369 -0.000001781 -0.000022104 18 1 -0.000034859 -0.000014563 0.000000120 19 1 0.000005488 0.000014558 -0.000031250 20 1 0.000032154 0.000020058 0.000016038 21 1 -0.000001935 0.000003947 0.000000104 22 6 0.000007600 -0.000015546 0.000017872 23 9 0.000008742 0.000003999 0.000019648 24 9 -0.000004495 -0.000006675 0.000022285 25 9 -0.000006254 0.000006301 -0.000023700 26 16 -0.000029840 -0.000019976 -0.000019263 27 8 0.000036941 0.000003221 -0.000033987 28 8 0.000020642 -0.000020079 0.000050800 29 8 0.000000814 -0.000008219 -0.000007918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050800 RMS 0.000015550 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 = 0.14947 NET REACTION COORDINATE UP TO THIS POINT = 3.28951 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001450 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 0.884834 0.857645 -0.334684 2 6 0 0.696651 0.192356 0.809028 3 6 0 1.044731 -1.318188 0.844572 4 6 0 2.322150 -1.488162 0.199755 5 6 0 2.612585 -0.808219 -1.035316 6 6 0 1.507869 0.125877 -1.506176 7 1 0 3.575456 -0.292031 -0.870217 8 1 0 2.904107 -1.589574 -1.761102 9 1 0 1.912215 0.829462 -2.236253 10 1 0 0.732133 -0.452696 -2.022958 11 6 0 0.143595 0.705691 2.103012 12 1 0 0.821272 0.473026 2.931145 13 1 0 -0.008210 1.784338 2.076893 14 1 0 -0.820675 0.233281 2.309383 15 6 0 0.497232 2.283816 -0.587123 16 1 0 -0.137471 2.335735 -1.477986 17 1 0 -0.060004 2.724903 0.237659 18 1 0 1.387193 2.890796 -0.788128 19 1 0 1.009213 -1.754734 1.841545 20 1 0 0.304948 -1.843611 0.210681 21 1 0 3.097766 -2.110936 0.645695 22 6 0 -2.619998 -1.220652 -0.240322 23 9 0 -3.414921 -2.214457 -0.642588 24 9 0 -1.595279 -1.143362 -1.103819 25 9 0 -2.115545 -1.557258 0.955869 26 16 0 -3.544244 0.374894 -0.151375 27 8 0 -4.648284 0.060591 0.766645 28 8 0 -3.939762 0.601614 -1.548734 29 8 0 -2.549556 1.319857 0.374899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336450 0.000000 3 C 2.480013 1.550538 0.000000 4 C 2.802554 2.416112 1.440999 0.000000 5 C 2.500223 2.841401 2.500443 1.439470 0.000000 6 C 1.515273 2.454112 2.797470 2.485634 1.521395 7 H 2.974559 3.367791 3.224604 2.036258 1.104911 8 H 3.478651 3.828016 3.212549 2.047906 1.105562 9 H 2.161544 3.340245 3.854402 3.387265 2.148202 10 H 2.142564 2.904737 3.011565 2.922463 2.153586 11 C 2.552428 1.497925 2.547902 3.630631 4.270473 12 H 3.289013 2.144221 2.759015 3.682306 4.536871 13 H 2.733494 2.153768 3.500424 4.434352 4.824496 14 H 3.207753 2.134249 2.834161 4.158274 4.904998 15 C 1.499308 2.522540 3.914581 4.263486 3.773099 16 H 2.130022 3.243496 4.488099 4.846311 4.200382 17 H 2.169550 2.704215 4.235017 4.840042 4.609355 18 H 2.142820 3.210814 4.527531 4.585338 3.904536 19 H 3.402347 2.225971 1.088939 2.119042 3.426809 20 H 2.816110 2.157919 1.106872 2.048308 2.819527 21 H 3.830233 3.331244 2.209741 1.090088 2.181346 22 C 4.075790 3.754716 3.823186 4.968909 5.308676 23 F 5.293440 4.980459 4.785754 5.843888 6.201820 24 F 3.278194 3.270485 3.285794 4.142999 4.221746 25 F 4.061964 3.315292 3.171259 4.502179 5.184698 26 S 4.459078 4.352113 4.991706 6.165131 6.331481 27 O 5.697685 5.346728 5.858116 7.162887 7.531409 28 O 4.981585 5.217553 5.853095 6.829049 6.721940 29 O 3.537256 3.463753 4.483166 5.625758 5.758916 6 7 8 9 10 6 C 0.000000 7 H 2.203182 0.000000 8 H 2.226486 1.711142 0.000000 9 H 1.091577 2.426968 2.657321 0.000000 10 H 1.097076 3.072314 2.465467 1.755567 0.000000 11 C 3.901752 4.649002 5.274471 4.687490 4.325721 12 H 4.503526 4.756175 5.532604 5.293317 5.040638 13 H 4.229347 5.083250 5.881758 4.816954 4.728763 14 H 4.471258 5.450851 5.810822 5.337315 4.653059 15 C 2.553967 4.023754 4.708973 2.614757 3.099241 16 H 2.755251 4.589157 4.973872 2.654249 2.971288 17 H 3.500589 4.852407 5.603188 3.688168 3.979322 18 H 2.859184 3.863369 4.829226 2.573288 3.623926 19 H 3.872027 4.009833 4.073938 4.911407 4.087354 20 H 2.876370 3.777826 3.272322 3.964355 2.665760 21 H 3.487356 2.415490 2.470222 4.284518 3.932898 22 C 4.522700 6.296250 5.741482 5.359819 3.873543 23 F 5.518769 7.253476 6.447609 6.339053 4.712461 24 F 3.376742 5.245554 4.568982 4.180545 2.595898 25 F 4.692946 6.109246 5.707879 5.666474 4.266466 26 S 5.236539 7.186908 6.930482 5.858864 4.740794 27 O 6.562637 8.392471 8.133336 7.255943 6.082289 28 O 5.468530 7.598519 7.189224 5.896628 4.812802 29 O 4.628902 6.454787 6.539857 5.192880 4.434089 11 12 13 14 15 11 C 0.000000 12 H 1.095072 0.000000 13 H 1.089590 1.771250 0.000000 14 H 1.093424 1.772019 1.766331 0.000000 15 C 3.138848 3.970160 2.757160 3.785673 0.000000 16 H 3.944564 4.881527 3.599710 4.385345 1.095071 17 H 2.756485 3.619732 2.066428 3.328489 1.088731 18 H 3.831437 4.472009 3.373387 4.640220 1.095836 19 H 2.621326 2.487059 3.689928 2.742182 4.740300 20 H 3.178977 3.610308 4.091800 3.159915 4.208221 21 H 4.334084 4.133106 5.183490 4.859773 5.253234 22 C 4.103591 4.976854 4.606613 3.442743 4.703051 23 F 5.359909 6.159501 5.915371 4.629867 5.961752 24 F 4.089797 4.973264 4.605121 3.760998 4.048595 25 F 3.397144 4.080277 4.106558 2.591278 4.895026 26 S 4.334956 5.345024 4.410810 3.673311 4.490811 27 O 5.016387 5.896711 5.120384 4.130431 5.766433 28 O 5.479041 6.538600 5.477326 4.974881 4.841633 29 O 3.258318 4.314394 3.093697 2.812811 3.337307 16 17 18 19 20 16 H 0.000000 17 H 1.760935 0.000000 18 H 1.763121 1.781611 0.000000 19 H 5.391299 4.876763 5.351541 0.000000 20 H 4.529267 4.583147 4.958173 1.778653 0.000000 21 H 5.894884 5.789934 5.477155 2.432898 2.839108 22 C 4.510282 4.727519 5.767293 4.217889 3.024367 23 F 5.669552 6.035526 7.010356 5.094627 3.834452 24 F 3.790688 4.372654 5.026850 3.978985 2.414357 25 F 4.999182 4.803954 5.924177 3.253849 2.548743 26 S 4.148602 4.220642 5.572637 5.407496 4.457480 27 O 5.528299 5.332044 6.845024 6.038054 5.335691 28 O 4.179665 4.769914 5.847677 6.445054 5.205020 29 O 3.206766 2.861967 4.395278 4.926357 4.264117 21 22 23 24 25 21 H 0.000000 22 C 5.854098 0.000000 23 F 6.639690 1.334680 0.000000 24 F 5.101144 1.342256 2.161267 0.000000 25 F 5.251798 1.341137 2.162256 2.164324 0.000000 26 S 7.136593 1.846052 2.638703 2.647775 2.645822 27 O 8.045586 2.601828 2.946687 3.777430 3.011313 28 O 7.854950 2.602762 3.004466 2.956262 3.776444 29 O 6.613314 2.614889 3.778295 3.027325 2.967100 26 27 28 29 26 S 0.000000 27 O 1.469847 0.000000 28 O 1.469847 2.481066 0.000000 29 O 1.469464 2.478684 2.479699 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7985047 0.3120902 0.2889194 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1432.5237910740 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1432.5011389741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00609 SCF Done: E(RwB97XD) = -1273.79212924 A.U. after 16 cycles Convg = 0.6135D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.39D+01 3.38D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.51D+00 3.57D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.60D-01 5.70D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.21D-03 9.23D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.08D-05 1.01D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.21D-07 5.83D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.38D-09 4.79D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.93D-12 3.35D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.96D-14 2.92D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.99D-16 2.00D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 621 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 149.66 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 0.000022404 0.000027613 -0.000078943 2 6 0.000088499 -0.000152463 0.000122627 3 6 0.000146181 -0.000106228 -0.000204583 4 6 0.000027298 -0.000026180 0.000299300 5 6 0.000240646 -0.000086728 -0.000143733 6 6 0.000005570 -0.000018831 0.000004578 7 1 -0.000096343 -0.000047183 -0.000099376 8 1 -0.000135697 0.000055213 0.000176203 9 1 -0.000010301 -0.000016163 -0.000010355 10 1 -0.000013070 -0.000004201 0.000011455 11 6 0.000037216 -0.000014636 0.000011794 12 1 0.000030582 -0.000051464 -0.000008436 13 1 0.000058826 -0.000032588 0.000022290 14 1 0.000031034 -0.000010375 0.000003158 15 6 -0.000025352 -0.000026137 0.000017331 16 1 0.000002003 -0.000010057 0.000006895 17 1 0.000001801 -0.000020352 0.000011105 18 1 0.000000435 -0.000020288 0.000013163 19 1 -0.000114891 -0.000060199 -0.000081933 20 1 0.000009496 0.000027482 -0.000109588 21 1 -0.000280890 0.000547289 0.000044113 22 6 -0.000014950 0.000000298 -0.000003684 23 9 -0.000014213 0.000010032 -0.000006200 24 9 0.000000699 0.000005013 -0.000002737 25 9 -0.000007471 -0.000001487 -0.000012429 26 16 -0.000004049 0.000005926 0.000002286 27 8 0.000003404 0.000013389 0.000004146 28 8 -0.000000044 0.000018525 0.000006545 29 8 0.000011176 -0.000005220 0.000005010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547289 RMS 0.000096676 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.15000 NET REACTION COORDINATE UP TO THIS POINT = 0.15000 # 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 0.886441 0.855397 -0.335262 2 6 0 0.699261 0.188429 0.808373 3 6 0 1.033795 -1.328722 0.834225 4 6 0 2.324353 -1.473210 0.209161 5 6 0 2.614960 -0.805347 -1.033724 6 6 0 1.508336 0.124470 -1.507496 7 1 0 3.579657 -0.290170 -0.887654 8 1 0 2.892708 -1.601254 -1.750216 9 1 0 1.910487 0.827828 -2.238917 10 1 0 0.730899 -0.454252 -2.021695 11 6 0 0.150386 0.700915 2.104280 12 1 0 0.827628 0.464540 2.931486 13 1 0 0.002381 1.780217 2.079766 14 1 0 -0.815500 0.231363 2.309820 15 6 0 0.497103 2.281284 -0.585732 16 1 0 -0.137512 2.333222 -1.476613 17 1 0 -0.060415 2.721134 0.239453 18 1 0 1.386776 2.888734 -0.786559 19 1 0 0.991293 -1.767323 1.829778 20 1 0 0.296325 -1.840332 0.190097 21 1 0 3.111247 -2.065088 0.676978 22 6 0 -2.621342 -1.220213 -0.240779 23 9 0 -3.416648 -2.213339 -0.643664 24 9 0 -1.596550 -1.142715 -1.104459 25 9 0 -2.117033 -1.557602 0.955164 26 16 0 -3.543922 0.376063 -0.150861 27 8 0 -4.648001 0.062651 0.767362 28 8 0 -3.939583 0.604093 -1.547937 29 8 0 -2.547529 1.319223 0.375627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337081 0.000000 3 C 2.481893 1.553811 0.000000 4 C 2.790413 2.400214 1.441222 0.000000 5 C 2.496738 2.837396 2.502647 1.440576 0.000000 6 C 1.514972 2.453965 2.796536 2.483018 1.521064 7 H 2.978401 3.376721 3.244206 2.044108 1.103351 8 H 3.473087 3.815829 3.195179 2.044158 1.106332 9 H 2.161789 3.340940 3.855321 3.385137 2.148496 10 H 2.140895 2.902297 3.002120 2.924738 2.156163 11 C 2.552844 1.497759 2.552034 3.611708 4.264977 12 H 3.290573 2.144836 2.767091 3.661436 4.531011 13 H 2.732986 2.153107 3.504381 4.413106 4.817108 14 H 3.206631 2.133234 2.833926 4.144516 4.901236 15 C 1.499157 2.522784 3.916179 4.250521 3.770054 16 H 2.129584 3.243684 4.485729 4.836480 4.197960 17 H 2.169748 2.704694 4.237025 4.824993 4.605940 18 H 2.142070 3.210628 4.531939 4.571331 3.900738 19 H 3.402507 2.225650 1.088716 2.118950 3.429481 20 H 2.809128 2.158818 1.104766 2.061077 2.818688 21 H 3.808363 3.303526 2.209699 1.090126 2.181685 22 C 4.076963 3.756514 3.811487 4.972560 5.312225 23 F 5.294226 4.981728 4.772122 5.851000 6.206036 24 F 3.278622 3.271333 3.272890 4.148289 4.225593 25 F 4.063080 3.316878 3.161444 4.504392 5.187805 26 S 4.460031 4.354301 4.983190 6.163285 6.333009 27 O 5.698621 5.348898 5.850060 7.161297 7.533123 28 O 4.982393 5.219564 5.843369 6.829310 6.724059 29 O 3.537322 3.465200 4.477478 5.617885 5.757722 6 7 8 9 10 6 C 0.000000 7 H 2.201476 0.000000 8 H 2.225651 1.713141 0.000000 9 H 1.091520 2.421148 2.665338 0.000000 10 H 1.097145 3.070569 2.462262 1.755660 0.000000 11 C 3.901442 4.657663 5.260936 4.688009 4.323781 12 H 4.503728 4.767502 5.518187 5.295057 5.038605 13 H 4.228220 5.088122 5.870016 4.816527 4.727111 14 H 4.470296 5.460150 5.795963 5.336459 4.650102 15 C 2.554229 4.025626 4.708401 2.615953 3.098355 16 H 2.754697 4.587636 4.973650 2.653605 2.970061 17 H 3.500782 4.856793 5.600246 3.689361 3.977693 18 H 2.859315 3.863208 4.832852 2.575063 3.623712 19 H 3.870867 4.033119 4.057007 4.912637 4.077475 20 H 2.865526 3.787456 3.250104 3.952811 2.646148 21 H 3.483592 2.412015 2.480760 4.279397 3.942548 22 C 4.524045 6.303635 5.729602 5.359524 3.872451 23 F 5.519694 7.259917 6.434833 6.338131 4.711211 24 F 3.377649 5.250424 4.558584 4.179634 2.594672 25 F 4.694396 6.120019 5.693723 5.666864 4.264949 26 S 5.237277 7.192503 6.920832 5.857870 4.739572 27 O 6.563481 8.399876 8.122135 7.255135 6.081003 28 O 5.469141 7.600963 7.182247 5.894984 4.812270 29 O 4.628567 6.459755 6.530281 5.191456 4.431756 11 12 13 14 15 11 C 0.000000 12 H 1.094897 0.000000 13 H 1.089679 1.771289 0.000000 14 H 1.093463 1.772204 1.766580 0.000000 15 C 3.139100 3.972483 2.756936 3.782767 0.000000 16 H 3.945897 4.884137 3.601834 4.383441 1.095035 17 H 2.757408 3.623241 2.067853 3.324986 1.088681 18 H 3.830427 4.473614 3.370635 4.636724 1.095831 19 H 2.621960 2.494345 3.691271 2.736729 4.740267 20 H 3.184860 3.620764 4.094586 3.165644 4.198803 21 H 4.295889 4.086165 5.139964 4.833136 5.226771 22 C 4.107616 4.979664 4.612097 3.445823 4.701507 23 F 5.363563 6.161705 5.920754 4.633099 5.960070 24 F 4.092281 4.974812 4.608623 3.762371 4.046755 25 F 3.400376 4.082393 4.110679 2.594124 4.893374 26 S 4.340403 5.349686 4.418553 3.676980 4.488748 27 O 5.021877 5.901479 5.128206 4.134696 5.764138 28 O 5.484151 6.543012 5.484759 4.978063 4.839730 29 O 3.263326 4.319095 3.101395 2.815044 3.334600 16 17 18 19 20 16 H 0.000000 17 H 1.761051 0.000000 18 H 1.763015 1.781897 0.000000 19 H 5.387104 4.876624 5.355417 0.000000 20 H 4.514941 4.575661 4.950456 1.782376 0.000000 21 H 5.876863 5.758367 5.445741 2.431423 2.865546 22 C 4.508170 4.724741 5.765963 4.199722 3.013799 23 F 5.667253 6.032679 7.008884 5.074129 3.823671 24 F 3.788064 4.369798 5.025323 3.961920 2.396981 25 F 4.997054 4.800989 5.922852 3.235834 2.547461 26 S 4.146289 4.217407 5.570405 5.393070 4.447039 27 O 5.525887 5.328430 6.842511 6.023219 5.329253 28 O 4.177406 4.767029 5.845459 6.430094 5.190269 29 O 3.204242 2.858257 4.392357 4.915748 4.254964 21 22 23 24 25 21 H 0.000000 22 C 5.866742 0.000000 23 F 6.661793 1.334589 0.000000 24 F 5.117386 1.342441 2.161325 0.000000 25 F 5.260213 1.341059 2.162230 2.164505 0.000000 26 S 7.136933 1.845897 2.638950 2.647319 2.645442 27 O 8.046202 2.601814 2.947432 3.777298 3.011028 28 O 7.860597 2.602789 3.004845 2.955980 3.776258 29 O 6.600464 2.614219 3.778004 3.025914 2.966026 26 27 28 29 26 S 0.000000 27 O 1.469814 0.000000 28 O 1.469818 2.481053 0.000000 29 O 1.469537 2.478792 2.479782 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7996303 0.3120441 0.2889927 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1432.7682936907 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1432.7456220024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00607 SCF Done: E(RwB97XD) = -1273.79224524 A.U. after 12 cycles Convg = 0.7557D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.39D+01 3.37D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.52D+00 3.53D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.59D-01 5.54D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.21D-03 8.83D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.09D-05 1.02D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.23D-07 5.88D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 78 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.39D-09 4.88D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 17 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.98D-12 3.30D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.97D-14 3.05D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.99D-16 2.05D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 623 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 150.56 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 0.000032738 0.000015626 -0.000094478 2 6 0.000119143 -0.000200584 0.000117626 3 6 0.000060659 -0.000174039 -0.000297351 4 6 0.000024764 0.000093096 0.000417475 5 6 0.000217485 -0.000096452 -0.000131904 6 6 0.000006580 -0.000026427 -0.000006785 7 1 -0.000032397 -0.000012787 -0.000210862 8 1 -0.000202426 -0.000034425 0.000223130 9 1 -0.000020108 -0.000027001 -0.000030396 10 1 -0.000021938 -0.000011241 0.000010137 11 6 0.000087417 -0.000047886 0.000021133 12 1 0.000081134 -0.000107859 -0.000006495 13 1 0.000138414 -0.000057895 0.000040850 14 1 0.000070680 -0.000020235 0.000006752 15 6 -0.000026046 -0.000046532 0.000027276 16 1 0.000001532 -0.000031429 0.000013366 17 1 -0.000003105 -0.000046810 0.000020289 18 1 -0.000002774 -0.000035216 0.000019403 19 1 -0.000248630 -0.000147155 -0.000167924 20 1 -0.000020929 0.000048109 -0.000217236 21 1 -0.000212568 0.000874839 0.000247293 22 6 -0.000020152 0.000003316 -0.000004298 23 9 -0.000022359 0.000016052 -0.000010593 24 9 -0.000029300 0.000009260 -0.000019374 25 9 -0.000019142 -0.000002964 -0.000007103 26 16 0.000000433 0.000013415 0.000005758 27 8 0.000006339 0.000029402 0.000010239 28 8 0.000004870 0.000032443 0.000014167 29 8 0.000029684 -0.000008619 0.000009905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874839 RMS 0.000140066 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: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14935 NET REACTION COORDINATE UP TO THIS POINT = 0.29935 # 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 0.888387 0.852833 -0.336006 2 6 0 0.702788 0.184218 0.807936 3 6 0 1.023120 -1.339282 0.824016 4 6 0 2.325701 -1.457692 0.218793 5 6 0 2.617202 -0.803192 -1.032674 6 6 0 1.508948 0.122889 -1.509141 7 1 0 3.582961 -0.288482 -0.903881 8 1 0 2.881501 -1.612555 -1.740011 9 1 0 1.909229 0.826168 -2.241579 10 1 0 0.729507 -0.455275 -2.021108 11 6 0 0.157736 0.696237 2.105517 12 1 0 0.834245 0.456424 2.932069 13 1 0 0.013397 1.776152 2.082334 14 1 0 -0.809819 0.229537 2.309989 15 6 0 0.496885 2.278297 -0.584455 16 1 0 -0.137537 2.330176 -1.475433 17 1 0 -0.060913 2.716999 0.241069 18 1 0 1.386253 2.886249 -0.785170 19 1 0 0.973958 -1.779394 1.818342 20 1 0 0.288328 -1.837849 0.170487 21 1 0 3.122509 -2.017461 0.708920 22 6 0 -2.622864 -1.219824 -0.241316 23 9 0 -3.418719 -2.212372 -0.644221 24 9 0 -1.598591 -1.142203 -1.105836 25 9 0 -2.118107 -1.557767 0.954217 26 16 0 -3.543612 0.377232 -0.150302 27 8 0 -4.647695 0.064884 0.768220 28 8 0 -3.939461 0.606582 -1.547073 29 8 0 -2.545336 1.318474 0.376297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337946 0.000000 3 C 2.483782 1.556896 0.000000 4 C 2.777085 2.382605 1.441191 0.000000 5 C 2.493304 2.833338 2.505152 1.442051 0.000000 6 C 1.514648 2.454078 2.795996 2.480136 1.520813 7 H 2.980907 3.383660 3.262299 2.051378 1.101909 8 H 3.467257 3.803580 3.178442 2.042011 1.106909 9 H 2.161952 3.341727 3.856454 3.382735 2.148835 10 H 2.139149 2.900544 2.993728 2.927427 2.159037 11 C 2.553314 1.497652 2.556261 3.591547 4.259754 12 H 3.292474 2.145534 2.775630 3.640075 4.526008 13 H 2.732489 2.152581 3.508395 4.390591 4.809999 14 H 3.205260 2.132181 2.833544 4.129325 4.897386 15 C 1.498982 2.523156 3.917600 4.236436 3.767256 16 H 2.129167 3.244234 4.483248 4.825545 4.195547 17 H 2.170092 2.705468 4.238912 4.808791 4.602876 18 H 2.141121 3.210309 4.536129 4.556351 3.897239 19 H 3.402523 2.224910 1.088486 2.118787 3.432421 20 H 2.802923 2.160295 1.102537 2.073099 2.818114 21 H 3.784411 3.272957 2.209210 1.090170 2.182415 22 C 4.078450 3.759286 3.800316 4.975598 5.315837 23 F 5.295436 4.983897 4.758985 5.857704 6.210397 24 F 3.279919 3.273876 3.261370 4.153822 4.230035 25 F 4.063825 3.318638 3.151506 4.505362 5.190401 26 S 4.461311 4.357452 4.975013 6.160520 6.334635 27 O 5.699858 5.351962 5.842340 7.158796 7.534952 28 O 4.983516 5.222541 5.834008 6.828745 6.726210 29 O 3.537605 3.467443 4.471912 5.608824 5.756602 6 7 8 9 10 6 C 0.000000 7 H 2.199339 0.000000 8 H 2.224627 1.715904 0.000000 9 H 1.091464 2.415214 2.672873 0.000000 10 H 1.097229 3.068911 2.459551 1.755690 0.000000 11 C 3.901314 4.664581 5.247619 4.688481 4.322261 12 H 4.504532 4.777534 5.504567 5.297068 5.037472 13 H 4.227132 5.091363 5.858300 4.815898 4.725496 14 H 4.469206 5.467523 5.781145 5.335350 4.647245 15 C 2.554427 4.026692 4.707486 2.617146 3.096853 16 H 2.753936 4.585427 4.972898 2.652973 2.967872 17 H 3.501015 4.860210 5.597099 3.690561 3.975617 18 H 2.859257 3.862452 4.835983 2.576541 3.622795 19 H 3.870018 4.054654 4.040846 4.913924 4.068713 20 H 2.855793 3.795973 3.228824 3.942381 2.628543 21 H 3.479148 2.408841 2.493852 4.273608 3.952207 22 C 4.525718 6.310202 5.718248 5.359758 3.871768 23 F 5.521180 7.265831 6.422874 6.338084 4.710731 24 F 3.379336 5.255293 4.549136 4.179617 2.594154 25 F 4.695557 6.129093 5.679608 5.667071 4.263444 26 S 5.238272 7.197158 6.911476 5.857342 4.738410 27 O 6.564601 8.406217 8.111339 7.254771 6.079903 28 O 5.469968 7.602740 7.175466 5.893872 4.811601 29 O 4.628339 6.463527 6.520755 5.190259 4.429259 11 12 13 14 15 11 C 0.000000 12 H 1.094697 0.000000 13 H 1.089765 1.771306 0.000000 14 H 1.093517 1.772401 1.766785 0.000000 15 C 3.139090 3.974792 2.756387 3.779245 0.000000 16 H 3.947169 4.886857 3.603807 4.381103 1.095000 17 H 2.758162 3.626705 2.069051 3.320957 1.088618 18 H 3.829032 4.475112 3.367437 4.632587 1.095841 19 H 2.622487 2.501757 3.692462 2.731186 4.739820 20 H 3.191079 3.631535 4.097774 3.171353 4.189999 21 H 4.254941 4.037159 5.093560 4.803709 5.198101 22 C 4.112256 4.983149 4.617910 3.449193 4.699727 23 F 5.367690 6.164415 5.926368 4.636446 5.958325 24 F 4.096015 4.977848 4.612996 3.764531 4.045081 25 F 3.403746 4.084757 4.114726 2.596958 4.890918 26 S 4.346315 5.354708 4.426505 3.680824 4.486441 27 O 5.027836 5.906540 5.136255 4.139258 5.761565 28 O 5.489669 6.547787 5.492319 4.981340 4.837606 29 O 3.268636 4.323964 3.109203 2.817262 3.331579 16 17 18 19 20 16 H 0.000000 17 H 1.761216 0.000000 18 H 1.762843 1.782162 0.000000 19 H 5.382652 4.876095 5.358777 0.000000 20 H 4.501427 4.568763 4.943261 1.785758 0.000000 21 H 5.856726 5.724350 5.412326 2.429767 2.890459 22 C 4.505818 4.721744 5.764428 4.182397 3.004426 23 F 5.664964 6.029701 7.007394 5.054434 3.813951 24 F 3.785327 4.367156 5.023998 3.946497 2.381888 25 F 4.994192 4.797317 5.920751 3.218182 2.546293 26 S 4.143828 4.213890 5.567925 5.379129 4.437708 27 O 5.523319 5.324488 6.839712 6.008919 5.323721 28 O 4.174989 4.763868 5.842996 6.415652 5.176819 29 O 3.201553 2.854210 4.389114 4.905274 4.246691 21 22 23 24 25 21 H 0.000000 22 C 5.877796 0.000000 23 F 6.682563 1.334492 0.000000 24 F 5.133050 1.342593 2.161300 0.000000 25 F 5.266454 1.341002 2.162199 2.164811 0.000000 26 S 7.135123 1.845710 2.639243 2.646664 2.645042 27 O 8.044610 2.601841 2.948095 3.777060 3.011048 28 O 7.864256 2.602727 3.005464 2.955099 3.776002 29 O 6.585102 2.613505 3.777714 3.024562 2.964672 26 27 28 29 26 S 0.000000 27 O 1.469777 0.000000 28 O 1.469785 2.481051 0.000000 29 O 1.469625 2.478912 2.479864 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8007372 0.3119814 0.2890669 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1433.0007205386 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1432.9780293045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00604 SCF Done: E(RwB97XD) = -1273.79245133 A.U. after 12 cycles Convg = 0.7041D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.39D+01 3.35D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.52D+00 3.50D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.59D-01 5.17D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.21D-03 8.80D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.10D-05 1.03D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.25D-07 5.76D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.40D-09 4.84D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 17 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 8.02D-12 3.28D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.98D-14 2.88D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.98D-16 2.00D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 622 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 151.48 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 0.000048464 -0.000004502 -0.000106246 2 6 0.000161626 -0.000253798 0.000106758 3 6 -0.000003356 -0.000239695 -0.000367543 4 6 0.000041200 0.000265406 0.000551587 5 6 0.000220036 -0.000115039 -0.000126032 6 6 0.000007263 -0.000040424 -0.000022925 7 1 -0.000003453 0.000004359 -0.000326557 8 1 -0.000279720 -0.000111960 0.000282235 9 1 -0.000023315 -0.000039327 -0.000050561 10 1 -0.000033438 -0.000011175 0.000011405 11 6 0.000150018 -0.000083383 0.000030270 12 1 0.000139387 -0.000165439 0.000003301 13 1 0.000231528 -0.000088168 0.000057224 14 1 0.000123275 -0.000032682 0.000004998 15 6 -0.000026633 -0.000077512 0.000037024 16 1 0.000000887 -0.000065835 0.000018880 17 1 -0.000009819 -0.000085546 0.000029918 18 1 -0.000010026 -0.000059475 0.000027004 19 1 -0.000376695 -0.000238185 -0.000251304 20 1 -0.000074125 0.000045608 -0.000366723 21 1 -0.000177396 0.001259042 0.000480365 22 6 -0.000034704 0.000005362 -0.000013214 23 9 -0.000045809 0.000020543 -0.000008229 24 9 -0.000064802 0.000008686 -0.000043563 25 9 -0.000021035 -0.000002192 -0.000020650 26 16 0.000002057 0.000021922 0.000010235 27 8 0.000009042 0.000047937 0.000018836 28 8 0.000001958 0.000052579 0.000021078 29 8 0.000047582 -0.000017107 0.000012430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259042 RMS 0.000200646 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14967 NET REACTION COORDINATE UP TO THIS POINT = 0.44903 # 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 0.890679 0.850028 -0.336816 2 6 0 0.707191 0.179717 0.807770 3 6 0 1.012831 -1.349732 0.813980 4 6 0 2.326385 -1.441286 0.228873 5 6 0 2.619454 -0.801616 -1.032024 6 6 0 1.509740 0.121191 -1.510945 7 1 0 3.585611 -0.286867 -0.919158 8 1 0 2.870510 -1.623302 -1.730421 9 1 0 1.908319 0.824492 -2.244202 10 1 0 0.727996 -0.455898 -2.020795 11 6 0 0.165538 0.691654 2.106759 12 1 0 0.841011 0.448717 2.932958 13 1 0 0.024685 1.772132 2.084629 14 1 0 -0.803716 0.227756 2.309909 15 6 0 0.496557 2.274892 -0.583221 16 1 0 -0.137547 2.326562 -1.474400 17 1 0 -0.061565 2.712522 0.242551 18 1 0 1.385571 2.883411 -0.783894 19 1 0 0.957194 -1.791007 1.807202 20 1 0 0.281348 -1.836229 0.151367 21 1 0 3.131317 -1.968611 0.741163 22 6 0 -2.624544 -1.219500 -0.242006 23 9 0 -3.421092 -2.211541 -0.644469 24 9 0 -1.601193 -1.141805 -1.107806 25 9 0 -2.118854 -1.557830 0.952969 26 16 0 -3.543388 0.378347 -0.149771 27 8 0 -4.647393 0.067148 0.769170 28 8 0 -3.939548 0.609055 -1.546194 29 8 0 -2.543095 1.317602 0.376823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339053 0.000000 3 C 2.485598 1.559701 0.000000 4 C 2.762494 2.363167 1.440887 0.000000 5 C 2.489960 2.829241 2.507868 1.443929 0.000000 6 C 1.514272 2.454374 2.795677 2.476936 1.520658 7 H 2.982333 3.388994 3.279122 2.058230 1.100529 8 H 3.461102 3.791206 3.162245 2.041577 1.107229 9 H 2.162028 3.342601 3.857671 3.380034 2.149259 10 H 2.137216 2.899176 2.985971 2.930332 2.162129 11 C 2.553814 1.497611 2.560554 3.570034 4.254822 12 H 3.294684 2.146321 2.784602 3.618082 4.521866 13 H 2.731962 2.152201 3.512408 4.366658 4.803179 14 H 3.203647 2.131096 2.833040 4.112657 4.893487 15 C 1.498761 2.523684 3.918750 4.221107 3.764706 16 H 2.128732 3.245124 4.480534 4.813395 4.193119 17 H 2.170557 2.706577 4.240609 4.791306 4.600170 18 H 2.139964 3.209916 4.540004 4.540246 3.894028 19 H 3.402397 2.223762 1.088260 2.118516 3.435580 20 H 2.797425 2.162463 1.100366 2.084266 2.817371 21 H 3.758620 3.239774 2.208233 1.090151 2.183593 22 C 4.080285 3.763017 3.789798 4.978214 5.319612 23 F 5.297096 4.986966 4.746522 5.864257 6.215005 24 F 3.281958 3.277879 3.251095 4.159599 4.235012 25 F 4.064309 3.320644 3.141667 4.505335 5.192650 26 S 4.463005 4.361623 4.967313 6.157001 6.336505 27 O 5.701434 5.355907 5.835040 7.155478 7.536983 28 O 4.985153 5.226630 5.825232 6.827640 6.728660 29 O 3.538178 3.470570 4.466585 5.598677 5.755679 6 7 8 9 10 6 C 0.000000 7 H 2.196808 0.000000 8 H 2.223313 1.719179 0.000000 9 H 1.091404 2.409184 2.679828 0.000000 10 H 1.097316 3.067269 2.457136 1.755697 0.000000 11 C 3.901293 4.670179 5.234486 4.688901 4.320872 12 H 4.505857 4.786722 5.491743 5.299372 5.036941 13 H 4.226008 5.093369 5.846563 4.815068 4.723692 14 H 4.467926 5.473381 5.766336 5.333963 4.644193 15 C 2.554533 4.027123 4.706128 2.618319 3.094737 16 H 2.752917 4.582599 4.971457 2.652240 2.964759 17 H 3.501249 4.862900 5.593662 3.691754 3.973038 18 H 2.859000 3.861235 4.838535 2.577773 3.621231 19 H 3.869355 4.074807 4.025380 4.915216 4.060617 20 H 2.846704 3.803249 3.207839 3.932585 2.612106 21 H 3.474015 2.406515 2.509181 4.267265 3.961397 22 C 4.527689 6.316199 5.707369 5.360368 3.871267 23 F 5.523181 7.271431 6.411676 6.338712 4.710784 24 F 3.381654 5.260175 4.540443 4.180238 2.594058 25 F 4.696454 6.136866 5.665565 5.667052 4.261700 26 S 5.239563 7.201186 6.902401 5.857200 4.737237 27 O 6.565983 8.411785 8.100892 7.254746 6.078840 28 O 5.471196 7.604200 7.168978 5.893316 4.810960 29 O 4.628232 6.466446 6.511260 5.189221 4.426501 11 12 13 14 15 11 C 0.000000 12 H 1.094481 0.000000 13 H 1.089845 1.771293 0.000000 14 H 1.093584 1.772609 1.766946 0.000000 15 C 3.138822 3.977069 2.755513 3.775139 0.000000 16 H 3.948352 4.889651 3.605607 4.378329 1.094970 17 H 2.758759 3.630117 2.070030 3.316447 1.088540 18 H 3.827291 4.476525 3.363834 4.627862 1.095862 19 H 2.622987 2.509420 3.693575 2.725606 4.738971 20 H 3.197993 3.643000 4.101664 3.177531 4.181776 21 H 4.211616 3.986595 5.044722 4.771738 5.167521 22 C 4.117495 4.987326 4.624014 3.452859 4.697710 23 F 5.372310 6.167697 5.932201 4.639954 5.956492 24 F 4.100773 4.982158 4.618024 3.767286 4.043459 25 F 3.407323 4.087467 4.118745 2.599844 4.887740 26 S 4.352725 5.360142 4.434673 3.684902 4.483962 27 O 5.034229 5.911866 5.144484 4.144095 5.758760 28 O 5.495691 6.553034 5.500069 4.984813 4.835427 29 O 3.274321 4.329084 3.117161 2.819579 3.328298 16 17 18 19 20 16 H 0.000000 17 H 1.761437 0.000000 18 H 1.762603 1.782413 0.000000 19 H 5.377894 4.875221 5.361667 0.000000 20 H 4.488588 4.562569 4.936500 1.789023 0.000000 21 H 5.834613 5.688244 5.377318 2.427919 2.913367 22 C 4.503166 4.718523 5.762686 4.165900 2.996549 23 F 5.662581 6.026576 7.005854 5.035567 3.805558 24 F 3.782356 4.364602 5.022752 3.932440 2.368903 25 F 4.990611 4.793019 5.917965 3.200962 2.545788 26 S 4.141248 4.210152 5.565258 5.365732 4.429857 27 O 5.520622 5.320259 6.836666 5.995136 5.319494 28 O 4.172552 4.760560 5.840436 6.401847 5.164986 29 O 3.198701 2.849881 4.385595 4.895044 4.239688 21 22 23 24 25 21 H 0.000000 22 C 5.887081 0.000000 23 F 6.701720 1.334395 0.000000 24 F 5.147712 1.342719 2.161261 0.000000 25 F 5.270473 1.340953 2.162169 2.165143 0.000000 26 S 7.131175 1.845507 2.639545 2.645905 2.644639 27 O 8.040736 2.601895 2.948662 3.776763 3.011287 28 O 7.865970 2.602644 3.006271 2.953912 3.775730 29 O 6.567411 2.612751 3.777401 3.023240 2.963112 26 27 28 29 26 S 0.000000 27 O 1.469736 0.000000 28 O 1.469751 2.481052 0.000000 29 O 1.469723 2.479041 2.479942 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8018505 0.3118925 0.2891334 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1433.2186399941 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1433.1959292156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00603 SCF Done: E(RwB97XD) = -1273.79275822 A.U. after 12 cycles Convg = 0.6614D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.39D+01 3.31D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.52D+00 3.46D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.59D-01 4.61D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.20D-03 8.85D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.11D-05 1.02D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.27D-07 5.36D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 76 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.41D-09 4.57D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 17 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 8.05D-12 3.26D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.97D-14 2.72D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.97D-16 2.00D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 621 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 152.37 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 0.000080417 -0.000030598 -0.000111800 2 6 0.000235218 -0.000310216 0.000099116 3 6 -0.000065854 -0.000309107 -0.000427959 4 6 0.000010953 0.000458607 0.000652930 5 6 0.000226910 -0.000133217 -0.000120153 6 6 0.000012130 -0.000055767 -0.000042332 7 1 0.000016590 0.000023223 -0.000430873 8 1 -0.000364722 -0.000188233 0.000339116 9 1 -0.000024152 -0.000051728 -0.000072492 10 1 -0.000047140 -0.000007025 0.000006815 11 6 0.000226610 -0.000122525 0.000041790 12 1 0.000203148 -0.000224985 0.000018176 13 1 0.000337125 -0.000121713 0.000071976 14 1 0.000189301 -0.000045816 -0.000000803 15 6 -0.000026536 -0.000116127 0.000049244 16 1 0.000001530 -0.000111871 0.000025154 17 1 -0.000019162 -0.000132818 0.000040999 18 1 -0.000019866 -0.000089345 0.000035889 19 1 -0.000510613 -0.000333859 -0.000340202 20 1 -0.000179600 0.000009251 -0.000565793 21 1 -0.000152487 0.001694503 0.000753996 22 6 -0.000052773 0.000006980 -0.000018844 23 9 -0.000070159 0.000025972 -0.000005359 24 9 -0.000063407 0.000022221 -0.000046589 25 9 -0.000021847 -0.000001357 -0.000038964 26 16 0.000002477 0.000031404 0.000014618 27 8 0.000012157 0.000067965 0.000029331 28 8 -0.000003712 0.000073533 0.000029285 29 8 0.000067465 -0.000027353 0.000013727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694503 RMS 0.000271250 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 40 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14978 NET REACTION COORDINATE UP TO THIS POINT = 0.59881 # 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 0.893473 0.847013 -0.337681 2 6 0 0.712616 0.174817 0.807827 3 6 0 1.002466 -1.360308 0.803868 4 6 0 2.325906 -1.424132 0.239116 5 6 0 2.621617 -0.800646 -1.031880 6 6 0 1.510732 0.119472 -1.512986 7 1 0 3.587524 -0.285329 -0.933104 8 1 0 2.859856 -1.633276 -1.721771 9 1 0 1.907740 0.822921 -2.246845 10 1 0 0.726375 -0.456035 -2.020795 11 6 0 0.173836 0.687098 2.107950 12 1 0 0.847892 0.441375 2.934165 13 1 0 0.036239 1.768091 2.086597 14 1 0 -0.797164 0.225984 2.309500 15 6 0 0.496234 2.271112 -0.581932 16 1 0 -0.137447 2.322391 -1.473416 17 1 0 -0.062296 2.707732 0.243979 18 1 0 1.384787 2.880337 -0.782671 19 1 0 0.940797 -1.802325 1.796176 20 1 0 0.274461 -1.835519 0.132495 21 1 0 3.137280 -1.918739 0.773328 22 6 0 -2.626058 -1.219143 -0.242568 23 9 0 -3.423133 -2.210714 -0.644808 24 9 0 -1.603330 -1.141143 -1.109306 25 9 0 -2.119639 -1.557891 0.951914 26 16 0 -3.543165 0.379401 -0.149246 27 8 0 -4.647042 0.069351 0.770167 28 8 0 -3.939704 0.611376 -1.545313 29 8 0 -2.540855 1.316729 0.377239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340426 0.000000 3 C 2.487423 1.562254 0.000000 4 C 2.746390 2.341532 1.440316 0.000000 5 C 2.486599 2.824949 2.510944 1.446240 0.000000 6 C 1.513825 2.454837 2.795692 2.473274 1.520574 7 H 2.982388 3.392296 3.294719 2.064620 1.099220 8 H 3.454591 3.778717 3.146944 2.043018 1.107239 9 H 2.161996 3.343558 3.859126 3.376998 2.149822 10 H 2.135117 2.898148 2.978700 2.933072 2.165330 11 C 2.554322 1.497677 2.564981 3.547004 4.250123 12 H 3.297210 2.147246 2.794301 3.595542 4.518653 13 H 2.731366 2.152036 3.516513 4.341203 4.796612 14 H 3.201796 2.130042 2.832299 4.094257 4.889464 15 C 1.498505 2.524421 3.919684 4.204360 3.762367 16 H 2.128245 3.246343 4.477464 4.799719 4.190555 17 H 2.171198 2.708149 4.242186 4.772403 4.597818 18 H 2.138647 3.209569 4.543824 4.523074 3.891207 19 H 3.402143 2.222160 1.088053 2.118016 3.438956 20 H 2.792887 2.165526 1.098435 2.095002 2.817068 21 H 3.730736 3.203617 2.206855 1.090113 2.185135 22 C 4.082296 3.767386 3.779040 4.979557 5.323180 23 F 5.298783 4.990524 4.733685 5.869538 6.219093 24 F 3.283625 3.281883 3.240130 4.163799 4.239353 25 F 4.065152 3.323358 3.131852 4.504313 5.195033 26 S 4.465191 4.366866 4.959615 6.152199 6.338462 27 O 5.703454 5.360828 5.827693 7.150840 7.539077 28 O 4.987333 5.231819 5.816461 6.825345 6.731148 29 O 3.539259 3.474830 4.461352 5.587196 5.754999 6 7 8 9 10 6 C 0.000000 7 H 2.193899 0.000000 8 H 2.221677 1.722921 0.000000 9 H 1.091332 2.403292 2.686100 0.000000 10 H 1.097403 3.065679 2.455006 1.755690 0.000000 11 C 3.901368 4.674066 5.221647 4.689255 4.319559 12 H 4.507785 4.794731 5.479955 5.302048 5.037036 13 H 4.224816 5.093795 5.834875 4.813999 4.721619 14 H 4.466445 5.477355 5.751677 5.332272 4.640881 15 C 2.554531 4.026759 4.704274 2.619455 3.092026 16 H 2.751529 4.579034 4.969185 2.651300 2.960652 17 H 3.501491 4.864682 5.589946 3.692934 3.969965 18 H 2.858601 3.859549 4.840499 2.578807 3.619092 19 H 3.868938 4.093337 4.010899 4.916596 4.053116 20 H 2.838655 3.809852 3.188019 3.923794 2.596894 21 H 3.468024 2.404716 2.526652 4.260272 3.969772 22 C 4.529778 6.321191 5.696911 5.361201 3.870818 23 F 5.525081 7.275956 6.400721 6.339374 4.710696 24 F 3.383710 5.263880 4.531814 4.180808 2.593784 25 F 4.697752 6.143649 5.652401 5.667460 4.260385 26 S 5.241110 7.204376 6.893648 5.857389 4.735993 27 O 6.567609 8.416354 8.090872 7.255025 6.077755 28 O 5.472684 7.605132 7.162654 5.893173 4.810170 29 O 4.628362 6.468433 6.502004 5.188416 4.423579 11 12 13 14 15 11 C 0.000000 12 H 1.094240 0.000000 13 H 1.089924 1.771250 0.000000 14 H 1.093659 1.772797 1.767014 0.000000 15 C 3.138233 3.979263 2.754210 3.770386 0.000000 16 H 3.949337 4.892431 3.607091 4.374997 1.094954 17 H 2.759186 3.633444 2.070719 3.311417 1.088449 18 H 3.825231 4.477908 3.359818 4.622556 1.095891 19 H 2.623482 2.517506 3.694650 2.719936 4.737713 20 H 3.205643 3.655465 4.106248 3.183949 4.174207 21 H 4.165765 3.934545 4.993379 4.737036 5.134852 22 C 4.122875 4.991721 4.629946 3.456341 4.695291 23 F 5.377097 6.171246 5.937905 4.643398 5.954171 24 F 4.105060 4.986231 4.622296 3.769240 4.041012 25 F 3.411220 4.090553 4.122799 2.602728 4.884336 26 S 4.359554 5.365878 4.442926 3.689105 4.481355 27 O 5.041046 5.917397 5.152847 4.149174 5.755798 28 O 5.502115 6.558635 5.507893 4.988353 4.833257 29 O 3.280449 4.334481 3.125228 2.822024 3.324871 16 17 18 19 20 16 H 0.000000 17 H 1.761698 0.000000 18 H 1.762279 1.782654 0.000000 19 H 5.372720 4.874026 5.364225 0.000000 20 H 4.476252 4.557078 4.930481 1.792468 0.000000 21 H 5.810238 5.649932 5.340739 2.425759 2.934846 22 C 4.500070 4.714865 5.760584 4.149583 2.988913 23 F 5.659626 6.022979 7.003849 5.016879 3.796995 24 F 3.778552 4.361193 5.020740 3.918108 2.355913 25 F 4.986772 4.788462 5.915036 3.184148 2.545632 26 S 4.138545 4.206210 5.562430 5.352618 4.422615 27 O 5.517817 5.315808 6.833441 5.981623 5.315670 28 O 4.170120 4.757159 5.837809 6.388332 5.153786 29 O 3.195724 2.845330 4.381887 4.885058 4.233506 21 22 23 24 25 21 H 0.000000 22 C 5.893856 0.000000 23 F 6.718287 1.334293 0.000000 24 F 5.159685 1.342867 2.161347 0.000000 25 F 5.272314 1.340894 2.162127 2.165382 0.000000 26 S 7.124671 1.845301 2.639827 2.645133 2.644254 27 O 8.034188 2.601966 2.949374 3.776492 3.011431 28 O 7.865193 2.602615 3.006982 2.952975 3.775512 29 O 6.547240 2.611908 3.777015 3.021573 2.961607 26 27 28 29 26 S 0.000000 27 O 1.469692 0.000000 28 O 1.469714 2.481041 0.000000 29 O 1.469828 2.479186 2.480021 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8030036 0.3118112 0.2892185 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1433.4591510049 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1433.4364188877 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00603 SCF Done: E(RwB97XD) = -1273.79317913 A.U. after 12 cycles Convg = 0.6032D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.38D+01 3.24D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.52D+00 3.41D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.59D-01 4.60D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.20D-03 8.89D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.10D-05 1.03D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.28D-07 5.26D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 75 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.41D-09 4.15D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 17 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 8.13D-12 3.24D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 4.03D-14 2.64D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 2.00D-16 2.07D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 620 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 153.21 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 0.000115653 -0.000070025 -0.000127087 2 6 0.000326708 -0.000392277 0.000083699 3 6 -0.000158133 -0.000413130 -0.000529759 4 6 -0.000068124 0.000675429 0.000741324 5 6 0.000225097 -0.000152988 -0.000116134 6 6 0.000022395 -0.000070299 -0.000074658 7 1 0.000027723 0.000042790 -0.000518632 8 1 -0.000452262 -0.000270561 0.000382030 9 1 -0.000019283 -0.000060364 -0.000100168 10 1 -0.000065479 0.000009997 -0.000006067 11 6 0.000323254 -0.000170497 0.000052348 12 1 0.000277402 -0.000289216 0.000039330 13 1 0.000463659 -0.000162634 0.000080948 14 1 0.000277197 -0.000059847 -0.000015753 15 6 -0.000022784 -0.000165916 0.000066857 16 1 0.000007804 -0.000172822 0.000034628 17 1 -0.000027862 -0.000192234 0.000055827 18 1 -0.000029332 -0.000126388 0.000047858 19 1 -0.000666075 -0.000439566 -0.000442083 20 1 -0.000229531 0.000011524 -0.000716643 21 1 -0.000176393 0.002213958 0.001082326 22 6 -0.000060795 0.000012825 -0.000021052 23 9 -0.000076813 0.000034078 -0.000014733 24 9 -0.000084448 0.000026140 -0.000059881 25 9 -0.000036972 -0.000004575 -0.000039924 26 16 0.000006204 0.000040458 0.000020845 27 8 0.000017349 0.000088585 0.000040911 28 8 -0.000005181 0.000091421 0.000037992 29 8 0.000089022 -0.000033865 0.000015649 ------------------------------------------------------------------- Cartesian Forces: Max 0.002213958 RMS 0.000354150 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: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14985 NET REACTION COORDINATE UP TO THIS POINT = 0.74866 # 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 0.896598 0.843723 -0.338711 2 6 0 0.718975 0.169473 0.808001 3 6 0 0.992359 -1.370847 0.794007 4 6 0 2.324292 -1.406250 0.249458 5 6 0 2.623630 -0.800330 -1.032249 6 6 0 1.511867 0.117726 -1.515339 7 1 0 3.588744 -0.283933 -0.945595 8 1 0 2.849612 -1.642498 -1.714179 9 1 0 1.907485 0.821512 -2.249508 10 1 0 0.724657 -0.455686 -2.021264 11 6 0 0.182643 0.682527 2.109038 12 1 0 0.854937 0.434267 2.935578 13 1 0 0.048113 1.763989 2.088244 14 1 0 -0.790126 0.224228 2.308780 15 6 0 0.495953 2.266970 -0.580535 16 1 0 -0.137185 2.317827 -1.472421 17 1 0 -0.063021 2.702617 0.245456 18 1 0 1.383999 2.876980 -0.781374 19 1 0 0.924933 -1.813242 1.785544 20 1 0 0.268103 -1.835311 0.114493 21 1 0 3.140446 -1.867756 0.805468 22 6 0 -2.627608 -1.218845 -0.243177 23 9 0 -3.425200 -2.209949 -0.645176 24 9 0 -1.605662 -1.140627 -1.111000 25 9 0 -2.120473 -1.558011 0.950831 26 16 0 -3.542939 0.380418 -0.148730 27 8 0 -4.646653 0.071540 0.771197 28 8 0 -3.939872 0.613638 -1.544435 29 8 0 -2.538608 1.315849 0.377599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342055 0.000000 3 C 2.489285 1.564455 0.000000 4 C 2.728851 2.317740 1.439387 0.000000 5 C 2.483253 2.820416 2.514309 1.448970 0.000000 6 C 1.513302 2.455456 2.796215 2.469219 1.520598 7 H 2.981203 3.393561 3.308899 2.070407 1.098008 8 H 3.447821 3.766198 3.132759 2.046373 1.106952 9 H 2.161835 3.344559 3.860943 3.373645 2.150571 10 H 2.132842 2.897516 2.972363 2.935742 2.168646 11 C 2.554836 1.497856 2.569297 3.522455 4.245582 12 H 3.300054 2.148299 2.804220 3.572360 4.516211 13 H 2.730737 2.152106 3.520489 4.314225 4.790250 14 H 3.199690 2.129018 2.831263 4.074170 4.885276 15 C 1.498208 2.525325 3.920395 4.186199 3.760237 16 H 2.127672 3.247885 4.474246 4.784609 4.187929 17 H 2.172006 2.710128 4.243565 4.752060 4.595788 18 H 2.137205 3.209200 4.547443 4.504756 3.888731 19 H 3.401871 2.220173 1.087844 2.117407 3.442604 20 H 2.788839 2.168732 1.096364 2.104809 2.816861 21 H 3.700827 3.164464 2.204842 1.090065 2.187168 22 C 4.084524 3.772535 3.768689 4.979872 5.326658 23 F 5.300638 4.994753 4.721246 5.873922 6.222956 24 F 3.285632 3.286771 3.229825 4.167246 4.243691 25 F 4.066197 3.326719 3.122394 4.502320 5.197422 26 S 4.467688 4.373070 4.952233 6.146149 6.340453 27 O 5.705769 5.366648 5.820606 7.144939 7.541193 28 O 4.989805 5.237947 5.808046 6.821858 6.733587 29 O 3.540712 3.480125 4.456395 5.574409 5.754527 6 7 8 9 10 6 C 0.000000 7 H 2.190744 0.000000 8 H 2.219795 1.727060 0.000000 9 H 1.091253 2.397673 2.691752 0.000000 10 H 1.097479 3.064239 2.453214 1.755680 0.000000 11 C 3.901531 4.676148 5.209170 4.689490 4.318415 12 H 4.510258 4.801357 5.469180 5.304992 5.037785 13 H 4.223573 5.092567 5.823313 4.812652 4.719399 14 H 4.464795 5.479387 5.737295 5.330276 4.637471 15 C 2.554445 4.025635 4.702000 2.620542 3.088828 16 H 2.749847 4.574850 4.966244 2.650188 2.955736 17 H 3.501762 4.865540 5.586021 3.694089 3.966527 18 H 2.858066 3.857362 4.841883 2.579613 3.616452 19 H 3.868974 4.110207 3.997700 4.918230 4.046587 20 H 2.831546 3.815392 3.169449 3.915965 2.583267 21 H 3.461294 2.403266 2.546359 4.252674 3.977486 22 C 4.532116 6.325385 5.687114 5.362414 3.870619 23 F 5.527194 7.279780 6.390464 6.340438 4.710878 24 F 3.386138 5.267176 4.523844 4.181912 2.593861 25 F 4.699360 6.149379 5.640138 5.668222 4.259488 26 S 5.242871 7.206752 6.885313 5.857897 4.734748 27 O 6.569456 8.419947 8.081399 7.255608 6.076741 28 O 5.474325 7.605545 7.156540 5.893379 4.809226 29 O 4.628721 6.469512 6.493094 5.187851 4.420609 11 12 13 14 15 11 C 0.000000 12 H 1.093975 0.000000 13 H 1.089996 1.771186 0.000000 14 H 1.093715 1.772914 1.766958 0.000000 15 C 3.137264 3.981297 2.752441 3.764961 0.000000 16 H 3.950107 4.895157 3.608241 4.371152 1.094947 17 H 2.759358 3.636595 2.071049 3.305813 1.088348 18 H 3.822743 4.479117 3.355301 4.616596 1.095936 19 H 2.623834 2.525624 3.695541 2.714127 4.736084 20 H 3.213257 3.667953 4.110845 3.190054 4.166976 21 H 4.117261 3.880752 4.939394 4.699546 5.100031 22 C 4.128636 4.996537 4.635979 3.459955 4.692691 23 F 5.382252 6.175212 5.943708 4.647009 5.951673 24 F 4.109814 4.990956 4.626762 3.771316 4.038551 25 F 3.415522 4.094075 4.127002 2.605805 4.880701 26 S 4.366778 5.371887 4.451289 3.693472 4.478636 27 O 5.048289 5.923142 5.161378 4.154549 5.752694 28 O 5.508878 6.564517 5.515767 4.991974 4.831061 29 O 3.286971 4.340114 3.133410 2.824586 3.321326 16 17 18 19 20 16 H 0.000000 17 H 1.762005 0.000000 18 H 1.761874 1.782877 0.000000 19 H 5.367324 4.872465 5.366376 0.000000 20 H 4.464427 4.551878 4.924783 1.795641 0.000000 21 H 5.783662 5.609290 5.302424 2.423225 2.954463 22 C 4.496810 4.711022 5.758336 4.133953 2.982131 23 F 5.656512 6.019200 7.001699 4.998943 3.789187 24 F 3.774647 4.357779 5.018754 3.904650 2.344230 25 F 4.982740 4.783682 5.911937 3.168025 2.545909 26 S 4.135804 4.202121 5.559477 5.339985 4.416196 27 O 5.514974 5.311182 6.830061 5.968574 5.312454 28 O 4.167719 4.753684 5.835117 6.375330 5.143583 29 O 3.192705 2.840619 4.378035 4.875412 4.228080 21 22 23 24 25 21 H 0.000000 22 C 5.898406 0.000000 23 F 6.732694 1.334182 0.000000 24 F 5.169827 1.342985 2.161286 0.000000 25 F 5.272033 1.340849 2.162077 2.165731 0.000000 26 S 7.115646 1.845099 2.640137 2.644350 2.643852 27 O 8.025021 2.602036 2.950128 3.776194 3.011527 28 O 7.861950 2.602557 3.007689 2.951923 3.775265 29 O 6.524574 2.611122 3.776687 3.020032 2.960153 26 27 28 29 26 S 0.000000 27 O 1.469644 0.000000 28 O 1.469674 2.481040 0.000000 29 O 1.469944 2.479331 2.480092 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8041405 0.3117245 0.2893109 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1433.7023761725 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1433.6796222794 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00604 SCF Done: E(RwB97XD) = -1273.79372568 A.U. after 12 cycles Convg = 0.5362D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.43D+01 3.19D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.50D+00 3.37D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.58D-01 4.59D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.19D-03 8.91D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.12D-05 1.02D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.31D-07 5.29D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 75 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.42D-09 3.98D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 8.17D-12 3.17D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 4.04D-14 2.62D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 2.00D-16 2.11D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 619 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 153.91 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 0.000132039 -0.000083505 -0.000144745 2 6 0.000418277 -0.000445049 0.000111257 3 6 -0.000240980 -0.000506590 -0.000595013 4 6 -0.000031693 0.000841577 0.000770982 5 6 0.000190191 -0.000149639 -0.000075772 6 6 0.000032719 -0.000088856 -0.000102431 7 1 0.000029078 0.000059737 -0.000597595 8 1 -0.000541849 -0.000356257 0.000415954 9 1 -0.000008473 -0.000069832 -0.000131388 10 1 -0.000085016 0.000030937 -0.000032692 11 6 0.000439533 -0.000221040 0.000059728 12 1 0.000364099 -0.000354615 0.000064110 13 1 0.000610673 -0.000205994 0.000084768 14 1 0.000381247 -0.000072360 -0.000035792 15 6 -0.000021391 -0.000229210 0.000083903 16 1 0.000015856 -0.000241415 0.000042933 17 1 -0.000038428 -0.000264874 0.000072433 18 1 -0.000039491 -0.000175670 0.000063415 19 1 -0.000817069 -0.000537092 -0.000532017 20 1 -0.000334980 -0.000035659 -0.000917274 21 1 -0.000251828 0.002818594 0.001437913 22 6 -0.000085483 0.000008836 -0.000029368 23 9 -0.000110135 0.000035671 -0.000013800 24 9 -0.000094003 0.000031158 -0.000076888 25 9 -0.000047149 -0.000011538 -0.000060616 26 16 0.000008373 0.000048607 0.000024692 27 8 0.000022158 0.000110683 0.000052727 28 8 -0.000009588 0.000111889 0.000045858 29 8 0.000113311 -0.000048495 0.000014717 ------------------------------------------------------------------- Cartesian Forces: Max 0.002818594 RMS 0.000444007 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14989 NET REACTION COORDINATE UP TO THIS POINT = 0.89855 # 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 0.899807 0.840368 -0.339765 2 6 0 0.726284 0.163813 0.808431 3 6 0 0.982407 -1.381516 0.784003 4 6 0 2.321856 -1.388186 0.259506 5 6 0 2.625485 -0.800446 -1.032912 6 6 0 1.513005 0.116005 -1.517756 7 1 0 3.589463 -0.282636 -0.956813 8 1 0 2.839731 -1.650892 -1.707517 9 1 0 1.907448 0.820184 -2.252067 10 1 0 0.722901 -0.455004 -2.022046 11 6 0 0.191927 0.678005 2.110118 12 1 0 0.862143 0.427512 2.937276 13 1 0 0.060308 1.759910 2.089581 14 1 0 -0.782651 0.222634 2.307874 15 6 0 0.495576 2.262601 -0.579102 16 1 0 -0.136850 2.312939 -1.471530 17 1 0 -0.063897 2.697339 0.246874 18 1 0 1.383122 2.873395 -0.780087 19 1 0 0.909606 -1.823695 1.775096 20 1 0 0.261411 -1.835899 0.096843 21 1 0 3.141105 -1.815940 0.837408 22 6 0 -2.629004 -1.218602 -0.243678 23 9 0 -3.427002 -2.209220 -0.645712 24 9 0 -1.607305 -1.139916 -1.112052 25 9 0 -2.121494 -1.558302 0.949935 26 16 0 -3.542705 0.381320 -0.148281 27 8 0 -4.646236 0.073622 0.772180 28 8 0 -3.940054 0.615688 -1.543631 29 8 0 -2.536385 1.314920 0.377826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343947 0.000000 3 C 2.491274 1.566601 0.000000 4 C 2.710683 2.292569 1.438494 0.000000 5 C 2.480058 2.815547 2.517643 1.451886 0.000000 6 C 1.512738 2.456087 2.796818 2.464850 1.520712 7 H 2.979285 3.393111 3.321855 2.075692 1.096891 8 H 3.440993 3.753640 3.119277 2.050948 1.106460 9 H 2.161630 3.345538 3.862759 3.369960 2.151362 10 H 2.130576 2.897335 2.966425 2.938191 2.171990 11 C 2.555266 1.498105 2.573920 3.497214 4.241068 12 H 3.303161 2.149413 2.814895 3.549363 4.514383 13 H 2.729842 2.152299 3.524678 4.286523 4.783881 14 H 3.197226 2.128068 2.830355 4.053211 4.880875 15 C 1.497809 2.526536 3.921052 4.167350 3.758286 16 H 2.126973 3.249918 4.470924 4.768652 4.185217 17 H 2.172835 2.712653 4.245034 4.731120 4.594032 18 H 2.135574 3.208841 4.550957 4.485872 3.886449 19 H 3.401466 2.217710 1.087699 2.116869 3.446185 20 H 2.785782 2.172858 1.094754 2.114791 2.817332 21 H 3.669486 3.122759 2.202624 1.090006 2.189792 22 C 4.086697 3.778354 3.758318 4.979253 5.329859 23 F 5.302345 4.999561 4.708722 5.877320 6.226329 24 F 3.286876 3.291443 3.218695 4.169066 4.247118 25 F 4.067579 3.330997 3.113356 4.499888 5.199984 26 S 4.470269 4.380282 4.945036 6.139260 6.342374 27 O 5.708145 5.373399 5.813707 7.138209 7.543228 28 O 4.992397 5.245102 5.799769 6.817502 6.735917 29 O 3.542252 3.486471 4.451701 5.560871 5.754117 6 7 8 9 10 6 C 0.000000 7 H 2.187521 0.000000 8 H 2.217687 1.731409 0.000000 9 H 1.091177 2.392294 2.696647 0.000000 10 H 1.097554 3.062941 2.451539 1.755610 0.000000 11 C 3.901610 4.676767 5.197015 4.689551 4.317456 12 H 4.513089 4.806924 5.459371 5.308120 5.039157 13 H 4.222041 5.089936 5.811774 4.810916 4.717028 14 H 4.462830 5.479860 5.723209 5.327923 4.634015 15 C 2.554234 4.024057 4.699342 2.621595 3.085311 16 H 2.747849 4.570268 4.962628 2.648907 2.950212 17 H 3.501975 4.865815 5.581919 3.695216 3.962868 18 H 2.857311 3.854828 4.842624 2.580177 3.613391 19 H 3.869030 4.125509 3.985453 4.919739 4.040602 20 H 2.825481 3.820831 3.152409 3.909168 2.570902 21 H 3.453971 2.402348 2.568017 4.244516 3.984512 22 C 4.534389 6.328817 5.677743 5.363737 3.870522 23 F 5.529087 7.282808 6.380526 6.341453 4.710973 24 F 3.387959 5.269290 4.515729 4.182716 2.593656 25 F 4.701317 6.154514 5.628888 5.669426 4.259169 26 S 5.244621 7.208494 6.877252 5.858557 4.733480 27 O 6.571290 8.422772 8.072333 7.256322 6.075754 28 O 5.475966 7.605588 7.150506 5.893809 4.808162 29 O 4.629059 6.469889 6.484391 5.187365 4.417575 11 12 13 14 15 11 C 0.000000 12 H 1.093676 0.000000 13 H 1.090075 1.771105 0.000000 14 H 1.093743 1.772983 1.766762 0.000000 15 C 3.136089 3.983320 2.750277 3.758985 0.000000 16 H 3.950862 4.897999 3.609186 4.366959 1.094954 17 H 2.759499 3.639770 2.071175 3.299772 1.088230 18 H 3.819944 4.480241 3.350326 4.610056 1.095994 19 H 2.624082 2.533940 3.696273 2.708330 4.734077 20 H 3.221461 3.681300 4.115979 3.196291 4.160462 21 H 4.066596 3.825727 4.883231 4.659819 5.063578 22 C 4.134625 5.001626 4.641985 3.463610 4.689807 23 F 5.387700 6.179557 5.949550 4.650825 5.948802 24 F 4.113933 4.995203 4.630374 3.772597 4.035253 25 F 3.420381 4.098179 4.131535 2.609259 4.877121 26 S 4.374456 5.378242 4.459847 3.698077 4.475773 27 O 5.056004 5.929175 5.170171 4.160270 5.749420 28 O 5.516070 6.570771 5.523800 4.995776 4.828815 29 O 3.293961 4.346064 3.141804 2.827323 3.317620 16 17 18 19 20 16 H 0.000000 17 H 1.762385 0.000000 18 H 1.761397 1.783118 0.000000 19 H 5.361659 4.870618 5.368038 0.000000 20 H 4.453230 4.547371 4.919826 1.799121 0.000000 21 H 5.755330 5.566907 5.262761 2.420517 2.973461 22 C 4.493354 4.706911 5.755808 4.118658 2.975148 23 F 5.653052 6.015107 6.999166 4.981476 3.780892 24 F 3.770101 4.353540 5.015926 3.890760 2.331934 25 F 4.978836 4.778963 5.908913 3.152600 2.546185 26 S 4.133036 4.197880 5.556383 5.327714 4.409925 27 O 5.512109 5.306381 6.826524 5.955924 5.309176 28 O 4.165360 4.750134 5.832362 6.362683 5.133590 29 O 3.189660 2.835741 4.374031 4.866017 4.223064 21 22 23 24 25 21 H 0.000000 22 C 5.900823 0.000000 23 F 6.744949 1.334075 0.000000 24 F 5.177334 1.343180 2.161523 0.000000 25 F 5.270102 1.340773 2.161975 2.165924 0.000000 26 S 7.104424 1.844912 2.640402 2.643631 2.643493 27 O 8.013574 2.602122 2.950986 3.775991 3.011494 28 O 7.856524 2.602566 3.008253 2.951292 3.775085 29 O 6.499799 2.610284 3.776293 3.018136 2.958859 26 27 28 29 26 S 0.000000 27 O 1.469595 0.000000 28 O 1.469631 2.481030 0.000000 29 O 1.470060 2.479477 2.480163 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8052861 0.3116482 0.2894144 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1433.9569909837 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1433.9342141336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00606 SCF Done: E(RwB97XD) = -1273.79440770 A.U. after 12 cycles Convg = 0.4319D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.54D+01 2.97D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.48D+00 3.40D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.58D-01 4.68D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.19D-03 9.07D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.11D-05 1.03D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.31D-07 5.26D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 75 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.42D-09 3.98D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 8.11D-12 2.94D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.98D-14 2.57D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.95D-16 2.00D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 619 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 154.47 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 0.000190468 -0.000179402 -0.000144865 2 6 0.000562983 -0.000570877 0.000040495 3 6 -0.000355178 -0.000619147 -0.000721214 4 6 -0.000210890 0.001176027 0.000956944 5 6 0.000212982 -0.000190129 -0.000116529 6 6 0.000045221 -0.000100761 -0.000150126 7 1 0.000024013 0.000070200 -0.000665930 8 1 -0.000631765 -0.000423650 0.000428270 9 1 -0.000000654 -0.000071418 -0.000157799 10 1 -0.000106570 0.000061113 -0.000059330 11 6 0.000579758 -0.000281795 0.000076256 12 1 0.000460899 -0.000422843 0.000104346 13 1 0.000778983 -0.000259514 0.000085486 14 1 0.000479382 -0.000098066 -0.000058409 15 6 -0.000019199 -0.000290509 0.000110099 16 1 0.000026803 -0.000317628 0.000054998 17 1 -0.000056671 -0.000337476 0.000092789 18 1 -0.000053857 -0.000227159 0.000084076 19 1 -0.000984034 -0.000648081 -0.000659431 20 1 -0.000313958 -0.000029838 -0.001026583 21 1 -0.000399658 0.003420554 0.001771045 22 6 -0.000080666 0.000018801 -0.000032671 23 9 -0.000100333 0.000049619 -0.000045104 24 9 -0.000151929 0.000031342 -0.000084959 25 9 -0.000070449 -0.000019439 -0.000043824 26 16 0.000016291 0.000056057 0.000030572 27 8 0.000029163 0.000130846 0.000063321 28 8 -0.000009266 0.000127857 0.000053444 29 8 0.000138133 -0.000054684 0.000014633 ------------------------------------------------------------------- Cartesian Forces: Max 0.003420554 RMS 0.000543877 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14991 NET REACTION COORDINATE UP TO THIS POINT = 1.04846 # 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 0.903249 0.836705 -0.341050 2 6 0 0.734456 0.157648 0.808827 3 6 0 0.972789 -1.391886 0.774423 4 6 0 2.318290 -1.368916 0.269892 5 6 0 2.627260 -0.801026 -1.033920 6 6 0 1.514278 0.114318 -1.520504 7 1 0 3.589829 -0.281498 -0.967011 8 1 0 2.830186 -1.658747 -1.701576 9 1 0 1.907573 0.819145 -2.254665 10 1 0 0.721164 -0.453991 -2.023257 11 6 0 0.201631 0.673350 2.111063 12 1 0 0.869486 0.420833 2.939116 13 1 0 0.072857 1.755674 2.090666 14 1 0 -0.774861 0.220936 2.306646 15 6 0 0.495252 2.257915 -0.577501 16 1 0 -0.136348 2.307777 -1.470568 17 1 0 -0.064810 2.691757 0.248396 18 1 0 1.382239 2.869597 -0.778637 19 1 0 0.894619 -1.833731 1.765054 20 1 0 0.255741 -1.836895 0.080074 21 1 0 3.138882 -1.763695 0.868781 22 6 0 -2.630445 -1.218388 -0.244206 23 9 0 -3.428802 -2.208540 -0.646285 24 9 0 -1.609363 -1.139361 -1.113433 25 9 0 -2.122486 -1.558573 0.949041 26 16 0 -3.542466 0.382201 -0.147806 27 8 0 -4.645798 0.075681 0.773204 28 8 0 -3.940219 0.617686 -1.542808 29 8 0 -2.534180 1.314025 0.378044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346041 0.000000 3 C 2.493137 1.568133 0.000000 4 C 2.690790 2.264813 1.437168 0.000000 5 C 2.476781 2.810245 2.521209 1.455296 0.000000 6 C 1.512055 2.456783 2.797955 2.460068 1.520969 7 H 2.976561 3.391107 3.333835 2.080678 1.095868 8 H 3.433860 3.740788 3.106720 2.057359 1.105725 9 H 2.161226 3.346456 3.864952 3.365960 2.152469 10 H 2.128115 2.897409 2.961415 2.940481 2.175413 11 C 2.555741 1.498556 2.578078 3.470015 4.236553 12 H 3.306596 2.150728 2.825335 3.525194 4.513061 13 H 2.728973 2.152791 3.528386 4.256788 4.777523 14 H 3.194607 2.127323 2.828989 4.030332 4.876291 15 C 1.497400 2.527893 3.921324 4.146738 3.756447 16 H 2.126177 3.252229 4.467402 4.751054 4.182445 17 H 2.173891 2.715625 4.246111 4.708364 4.592506 18 H 2.133908 3.208478 4.554106 4.465489 3.884421 19 H 3.401026 2.214862 1.087514 2.116223 3.450040 20 H 2.782939 2.176798 1.092845 2.123474 2.817465 21 H 3.636457 3.078379 2.199796 1.089904 2.192888 22 C 4.088983 3.784826 3.748467 4.977643 5.333039 23 F 5.304088 5.004888 4.696736 5.879915 6.229545 24 F 3.288561 3.297090 3.208626 4.170460 4.250855 25 F 4.069001 3.335745 3.104674 4.496410 5.202509 26 S 4.473064 4.388352 4.938159 6.131014 6.344347 27 O 5.710749 5.380996 5.807088 7.130126 7.545309 28 O 4.995135 5.253038 5.791855 6.811857 6.738211 29 O 3.544129 3.493818 4.447235 5.545839 5.753916 6 7 8 9 10 6 C 0.000000 7 H 2.184248 0.000000 8 H 2.215437 1.735932 0.000000 9 H 1.091080 2.387354 2.701309 0.000000 10 H 1.097618 3.061805 2.450079 1.755560 0.000000 11 C 3.901774 4.676127 5.184997 4.689465 4.316644 12 H 4.516406 4.811587 5.450231 5.311463 5.041078 13 H 4.220461 5.086113 5.800192 4.808864 4.714582 14 H 4.460784 5.479032 5.709239 5.325304 4.630516 15 C 2.553953 4.022032 4.696350 2.622516 3.081506 16 H 2.745601 4.565338 4.958528 2.647347 2.944173 17 H 3.502245 4.865578 5.577659 3.696253 3.959027 18 H 2.856460 3.852057 4.842961 2.580502 3.610033 19 H 3.869594 4.139779 3.974237 4.921582 4.035476 20 H 2.820106 3.825153 3.135886 3.903090 2.559892 21 H 3.446005 2.402164 2.590954 4.235930 3.990560 22 C 4.536934 6.331827 5.668892 5.365361 3.870738 23 F 5.531180 7.285433 6.371094 6.342764 4.711338 24 F 3.390361 5.271525 4.508356 4.184136 2.594006 25 F 4.703538 6.158955 5.618253 5.670860 4.259226 26 S 5.246591 7.209801 6.869524 5.859411 4.732343 27 O 6.573365 8.425051 8.063691 7.257231 6.074951 28 O 5.477719 7.605373 7.144630 5.894404 4.807059 29 O 4.629665 6.469804 6.476003 5.187026 4.414680 11 12 13 14 15 11 C 0.000000 12 H 1.093374 0.000000 13 H 1.090149 1.770956 0.000000 14 H 1.093831 1.773091 1.766549 0.000000 15 C 3.134555 3.985162 2.747686 3.752435 0.000000 16 H 3.951413 4.900773 3.609844 4.362333 1.094977 17 H 2.759436 3.642798 2.071029 3.293254 1.088115 18 H 3.816766 4.481189 3.344877 4.602983 1.096064 19 H 2.624006 2.542068 3.696640 2.702248 4.731662 20 H 3.229423 3.694339 4.120980 3.202254 4.154184 21 H 4.013713 3.769431 4.824880 4.617748 5.025321 22 C 4.140847 5.007005 4.648065 3.467231 4.686763 23 F 5.393356 6.184171 5.955460 4.654627 5.945767 24 F 4.118615 5.000205 4.634365 3.774088 4.032135 25 F 3.425389 4.102480 4.136070 2.612630 4.873240 26 S 4.382410 5.384784 4.468528 3.702699 4.472819 27 O 5.064054 5.935374 5.179169 4.166137 5.746038 28 O 5.523476 6.577207 5.531901 4.999519 4.826549 29 O 3.301285 4.352221 3.150361 2.830115 3.313828 16 17 18 19 20 16 H 0.000000 17 H 1.762781 0.000000 18 H 1.760828 1.783360 0.000000 19 H 5.355766 4.868347 5.369305 0.000000 20 H 4.442582 4.543102 4.915023 1.802035 0.000000 21 H 5.725082 5.522642 5.221798 2.417628 2.989969 22 C 4.489802 4.702592 5.753162 4.103882 2.969475 23 F 5.649496 6.010807 6.996506 4.964575 3.773801 24 F 3.765644 4.349447 5.013333 3.877855 2.321557 25 F 4.974728 4.773913 5.905646 3.137597 2.547260 26 S 4.130276 4.193461 5.553179 5.315742 4.404849 27 O 5.509257 5.301390 6.822859 5.943555 5.306926 28 O 4.163059 4.746470 5.829547 6.350358 5.124919 29 O 3.186614 2.830679 4.369903 4.856833 4.219093 21 22 23 24 25 21 H 0.000000 22 C 5.900952 0.000000 23 F 6.754834 1.333957 0.000000 24 F 5.183126 1.343283 2.161418 0.000000 25 F 5.265977 1.340741 2.161940 2.166295 0.000000 26 S 7.090749 1.844711 2.640708 2.642815 2.643108 27 O 7.999605 2.602188 2.951896 3.775667 3.011446 28 O 7.848592 2.602506 3.008795 2.950333 3.774860 29 O 6.472775 2.609516 3.775985 3.016437 2.957592 26 27 28 29 26 S 0.000000 27 O 1.469543 0.000000 28 O 1.469588 2.481032 0.000000 29 O 1.470188 2.479633 2.480223 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8064424 0.3115660 0.2895287 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1434.2274037622 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1434.2046034944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00606 SCF Done: E(RwB97XD) = -1273.79523719 A.U. after 12 cycles Convg = 0.4208D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.64D+01 3.22D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.46D+00 3.43D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.57D-01 4.62D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.18D-03 9.05D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.11D-05 1.03D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.32D-07 5.21D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 75 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.41D-09 3.88D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 8.07D-12 2.84D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.96D-14 2.52D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.94D-16 1.95D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 619 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 154.82 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 0.000239638 -0.000225941 -0.000167504 2 6 0.000757718 -0.000646355 0.000052696 3 6 -0.000446558 -0.000726484 -0.000778810 4 6 -0.000323571 0.001493601 0.001089177 5 6 0.000191070 -0.000199423 -0.000096000 6 6 0.000069974 -0.000113069 -0.000213414 7 1 0.000020888 0.000075000 -0.000733656 8 1 -0.000719158 -0.000497424 0.000475311 9 1 0.000012148 -0.000068801 -0.000196384 10 1 -0.000120004 0.000086958 -0.000105176 11 6 0.000726359 -0.000341701 0.000079042 12 1 0.000558248 -0.000498857 0.000134219 13 1 0.000954975 -0.000316072 0.000080517 14 1 0.000583925 -0.000131265 -0.000103982 15 6 -0.000013620 -0.000370499 0.000135740 16 1 0.000043593 -0.000402895 0.000065900 17 1 -0.000072824 -0.000433303 0.000115951 18 1 -0.000065999 -0.000289674 0.000109873 19 1 -0.001142759 -0.000733756 -0.000743469 20 1 -0.000444059 -0.000136800 -0.001270755 21 1 -0.000567963 0.004081322 0.002133823 22 6 -0.000112651 0.000013620 -0.000041109 23 9 -0.000138597 0.000049260 -0.000037063 24 9 -0.000135800 0.000048139 -0.000097929 25 9 -0.000060963 -0.000013216 -0.000070583 26 16 0.000016312 0.000065512 0.000033662 27 8 0.000035068 0.000155077 0.000076031 28 8 -0.000013118 0.000147674 0.000061544 29 8 0.000167728 -0.000070627 0.000012349 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081322 RMS 0.000651505 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: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14992 NET REACTION COORDINATE UP TO THIS POINT = 1.19839 # 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 0.906805 0.832933 -0.342521 2 6 0 0.743659 0.151136 0.809289 3 6 0 0.963287 -1.402235 0.765033 4 6 0 2.313725 -1.348856 0.280465 5 6 0 2.628846 -0.801815 -1.034898 6 6 0 1.515632 0.112734 -1.523485 7 1 0 3.589947 -0.280515 -0.976268 8 1 0 2.820999 -1.666048 -1.695818 9 1 0 1.907856 0.818320 -2.257328 10 1 0 0.719558 -0.452785 -2.024843 11 6 0 0.211652 0.668624 2.111865 12 1 0 0.876825 0.414295 2.941099 13 1 0 0.085606 1.751356 2.091488 14 1 0 -0.766870 0.219142 2.304919 15 6 0 0.494950 2.253016 -0.575809 16 1 0 -0.135689 2.302377 -1.469633 17 1 0 -0.065804 2.685900 0.249959 18 1 0 1.381347 2.865642 -0.777100 19 1 0 0.879953 -1.843223 1.755451 20 1 0 0.250179 -1.838652 0.063751 21 1 0 3.134228 -1.711242 0.899431 22 6 0 -2.631793 -1.218171 -0.244728 23 9 0 -3.430522 -2.207897 -0.646736 24 9 0 -1.611217 -1.138737 -1.114735 25 9 0 -2.123263 -1.558736 0.948127 26 16 0 -3.542216 0.383040 -0.147366 27 8 0 -4.645325 0.077702 0.774221 28 8 0 -3.940408 0.619597 -1.542013 29 8 0 -2.531947 1.313095 0.378183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348381 0.000000 3 C 2.495164 1.569445 0.000000 4 C 2.669783 2.234891 1.435736 0.000000 5 C 2.473300 2.804117 2.524745 1.459019 0.000000 6 C 1.511302 2.457489 2.799558 2.455083 1.521303 7 H 2.973324 3.387609 3.345105 2.085539 1.094946 8 H 3.426436 3.727340 3.094588 2.064857 1.104825 9 H 2.160741 3.347332 3.867523 3.361812 2.153834 10 H 2.125639 2.897863 2.957071 2.942577 2.178806 11 C 2.556217 1.499176 2.582124 3.441360 4.231682 12 H 3.310335 2.152115 2.835934 3.500336 4.511879 13 H 2.728052 2.153548 3.531988 4.225592 4.770853 14 H 3.191687 2.126789 2.827288 4.005883 4.871100 15 C 1.496891 2.529476 3.921486 4.124879 3.754500 16 H 2.125191 3.254931 4.463813 4.732227 4.179433 17 H 2.174969 2.719027 4.247020 4.684266 4.590878 18 H 2.132124 3.208086 4.557161 4.444071 3.882390 19 H 3.400591 2.211621 1.087357 2.115582 3.453868 20 H 2.780932 2.181423 1.091229 2.131922 2.817822 21 H 3.602317 3.031732 2.196937 1.089801 2.196383 22 C 4.091243 3.792049 3.738730 4.975044 5.335921 23 F 5.305808 5.010871 4.684841 5.881669 6.232470 24 F 3.290020 3.303193 3.198598 4.170840 4.254178 25 F 4.070279 3.340985 3.095934 4.491847 5.204600 26 S 4.475967 4.397465 4.931454 6.121646 6.346149 27 O 5.713461 5.389598 5.800589 7.120902 7.547187 28 O 4.997976 5.261992 5.784158 6.805176 6.740377 29 O 3.546122 3.502227 4.442897 5.529563 5.753558 6 7 8 9 10 6 C 0.000000 7 H 2.181026 0.000000 8 H 2.213086 1.740327 0.000000 9 H 1.090971 2.382852 2.705774 0.000000 10 H 1.097682 3.060771 2.448739 1.755508 0.000000 11 C 3.901941 4.674431 5.172797 4.689282 4.316003 12 H 4.520124 4.815553 5.441382 5.315064 5.043524 13 H 4.218777 5.081341 5.788325 4.806594 4.712145 14 H 4.458454 5.477015 5.694966 5.322337 4.626856 15 C 2.553564 4.019720 4.692972 2.623388 3.077581 16 H 2.743045 4.560165 4.953944 2.645555 2.937792 17 H 3.502460 4.864953 5.573073 3.697253 3.955106 18 H 2.855455 3.849141 4.842815 2.580662 3.606492 19 H 3.870565 4.153121 3.963623 4.923697 4.031088 20 H 2.815776 3.829293 3.120095 3.898051 2.550131 21 H 3.437624 2.402688 2.614474 4.227032 3.995714 22 C 4.539567 6.334383 5.660318 5.367147 3.871199 23 F 5.533395 7.287687 6.362050 6.344310 4.711980 24 F 3.392704 5.273313 4.501139 4.185626 2.594482 25 F 4.705766 6.162623 5.607824 5.672324 4.259497 26 S 5.248676 7.210766 6.861995 5.860435 4.731410 27 O 6.575567 8.426876 8.055293 7.258304 6.074385 28 O 5.479565 7.605032 7.138939 5.895198 4.806081 29 O 4.630346 6.469290 6.467674 5.186768 4.411932 11 12 13 14 15 11 C 0.000000 12 H 1.093054 0.000000 13 H 1.090235 1.770762 0.000000 14 H 1.093987 1.773285 1.766337 0.000000 15 C 3.132754 3.986899 2.744758 3.745320 0.000000 16 H 3.951825 4.903528 3.610288 4.357235 1.095018 17 H 2.759181 3.645679 2.070635 3.286221 1.087992 18 H 3.813292 4.482036 3.339068 4.595393 1.096143 19 H 2.623552 2.549932 3.696606 2.695791 4.728866 20 H 3.237698 3.707774 4.126373 3.208074 4.148577 21 H 3.959192 3.712436 4.764942 4.573876 4.985726 22 C 4.147133 5.012468 4.654058 3.470520 4.683512 23 F 5.399045 6.188835 5.961267 4.658093 5.942567 24 F 4.123148 5.005202 4.638072 3.775022 4.028694 25 F 3.430342 4.106740 4.140421 2.615633 4.868971 26 S 4.390582 5.391430 4.477259 3.707171 4.469797 27 O 5.072347 5.941615 5.188258 4.171985 5.742561 28 O 5.531079 6.583781 5.540035 5.003058 4.824315 29 O 3.308826 4.358452 3.158966 2.832762 3.309933 16 17 18 19 20 16 H 0.000000 17 H 1.763227 0.000000 18 H 1.760190 1.783649 0.000000 19 H 5.349644 4.865585 5.370160 0.000000 20 H 4.432638 4.539393 4.910901 1.805128 0.000000 21 H 5.693325 5.476941 5.179885 2.414942 3.005384 22 C 4.486111 4.697956 5.750326 4.089470 2.964105 23 F 5.645853 6.006217 6.993703 4.948099 3.766788 24 F 3.760904 4.344944 5.010438 3.865255 2.311602 25 F 4.970333 4.768387 5.902019 3.122821 2.548274 26 S 4.127550 4.188851 5.549897 5.304012 4.400312 27 O 5.506440 5.296184 6.819090 5.931396 5.305011 28 O 4.160874 4.742713 5.826739 6.338346 5.116882 29 O 3.183575 2.825401 4.365656 4.847708 4.215756 21 22 23 24 25 21 H 0.000000 22 C 5.899086 0.000000 23 F 6.762635 1.333842 0.000000 24 F 5.186894 1.343428 2.161480 0.000000 25 F 5.259928 1.340706 2.161926 2.166562 0.000000 26 S 7.075077 1.844513 2.640985 2.642039 2.642731 27 O 7.983573 2.602279 2.952767 3.775406 3.011473 28 O 7.838618 2.602463 3.009357 2.949481 3.774645 29 O 6.443900 2.608697 3.775617 3.014636 2.956226 26 27 28 29 26 S 0.000000 27 O 1.469491 0.000000 28 O 1.469542 2.481028 0.000000 29 O 1.470323 2.479801 2.480293 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8076396 0.3114929 0.2896578 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1434.5211753953 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1434.4983504398 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00606 SCF Done: E(RwB97XD) = -1273.79621862 A.U. after 12 cycles Convg = 0.3750D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.71D+01 3.78D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.42D+00 3.45D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.57D-01 4.59D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.18D-03 9.08D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.09D-05 1.03D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.31D-07 5.15D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.41D-09 3.96D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 8.00D-12 3.14D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.92D-14 2.51D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.91D-16 1.91D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 621 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 154.97 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 0.000270565 -0.000276041 -0.000194490 2 6 0.000906948 -0.000750404 0.000046537 3 6 -0.000554482 -0.000850627 -0.000851189 4 6 -0.000420211 0.001803758 0.001150035 5 6 0.000147602 -0.000191292 -0.000057959 6 6 0.000096832 -0.000127837 -0.000254395 7 1 0.000011648 0.000077374 -0.000780167 8 1 -0.000806230 -0.000563481 0.000539806 9 1 0.000027980 -0.000058819 -0.000235107 10 1 -0.000127488 0.000116684 -0.000154583 11 6 0.000880863 -0.000418714 0.000078249 12 1 0.000654023 -0.000579035 0.000175786 13 1 0.001140495 -0.000384894 0.000069104 14 1 0.000739489 -0.000145411 -0.000167138 15 6 -0.000009494 -0.000450747 0.000166749 16 1 0.000066083 -0.000491514 0.000078405 17 1 -0.000093741 -0.000533416 0.000143688 18 1 -0.000078891 -0.000352978 0.000140904 19 1 -0.001319770 -0.000826708 -0.000842789 20 1 -0.000461884 -0.000195961 -0.001422142 21 1 -0.000807378 0.004751053 0.002466431 22 6 -0.000117692 0.000020972 -0.000046337 23 9 -0.000147296 0.000056349 -0.000039275 24 9 -0.000174591 0.000052316 -0.000125954 25 9 -0.000081718 -0.000018242 -0.000086216 26 16 0.000023783 0.000074336 0.000036717 27 8 0.000045577 0.000179520 0.000088185 28 8 -0.000015698 0.000167979 0.000069359 29 8 0.000204677 -0.000084223 0.000007783 ------------------------------------------------------------------- Cartesian Forces: Max 0.004751053 RMS 0.000757542 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: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14994 NET REACTION COORDINATE UP TO THIS POINT = 1.34833 # 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 0.910220 0.829052 -0.344171 2 6 0 0.753519 0.144226 0.809700 3 6 0 0.954125 -1.412461 0.755944 4 6 0 2.308336 -1.328021 0.291038 5 6 0 2.630166 -0.802607 -1.035737 6 6 0 1.516973 0.111290 -1.526607 7 1 0 3.589871 -0.279661 -0.984701 8 1 0 2.812095 -1.672845 -1.689971 9 1 0 1.908226 0.817729 -2.259983 10 1 0 0.718107 -0.451450 -2.026772 11 6 0 0.222105 0.663806 2.112532 12 1 0 0.884278 0.407775 2.943203 13 1 0 0.098691 1.746917 2.092063 14 1 0 -0.758457 0.217406 2.302844 15 6 0 0.494640 2.247951 -0.573994 16 1 0 -0.134877 2.296796 -1.468703 17 1 0 -0.066921 2.679779 0.251606 18 1 0 1.380452 2.861535 -0.775412 19 1 0 0.865476 -1.852397 1.746185 20 1 0 0.245202 -1.840950 0.047958 21 1 0 3.127335 -1.658680 0.929166 22 6 0 -2.633149 -1.217976 -0.245291 23 9 0 -3.432230 -2.207294 -0.647205 24 9 0 -1.613136 -1.138166 -1.116124 25 9 0 -2.124163 -1.558958 0.947186 26 16 0 -3.541918 0.383864 -0.146967 27 8 0 -4.644784 0.079745 0.775233 28 8 0 -3.940590 0.621482 -1.541246 29 8 0 -2.529591 1.312115 0.378227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350910 0.000000 3 C 2.497311 1.570480 0.000000 4 C 2.647864 2.203174 1.434279 0.000000 5 C 2.469573 2.797129 2.528074 1.462863 0.000000 6 C 1.510460 2.458104 2.801545 2.449837 1.521630 7 H 2.969857 3.382964 3.355628 2.090192 1.094125 8 H 3.418743 3.713198 3.082589 2.072939 1.103828 9 H 2.160205 3.348120 3.870384 3.357386 2.155334 10 H 2.123144 2.898561 2.953431 2.944393 2.182070 11 C 2.556598 1.499912 2.585937 3.411389 4.226195 12 H 3.314359 2.153693 2.846444 3.474897 4.510556 13 H 2.726956 2.154501 3.535344 4.193026 4.763567 14 H 3.188304 2.126242 2.825297 3.980066 4.865112 15 C 1.496262 2.531262 3.921541 4.101871 3.752276 16 H 2.123929 3.257902 4.460221 4.712247 4.176029 17 H 2.175992 2.722796 4.247743 4.658955 4.588959 18 H 2.130276 3.207709 4.560028 4.421614 3.880141 19 H 3.400259 2.208176 1.087189 2.115247 3.457641 20 H 2.779375 2.186221 1.089687 2.139791 2.817908 21 H 3.567324 2.983244 2.193963 1.089634 2.200201 22 C 4.093356 3.799752 3.729454 4.971723 5.338522 23 F 5.307363 5.017242 4.673403 5.882816 6.235122 24 F 3.291380 3.309740 3.189154 4.170622 4.257308 25 F 4.071569 3.346758 3.087700 4.486748 5.206505 26 S 4.478684 4.407200 4.925082 6.111290 6.347617 27 O 5.715994 5.398798 5.794379 7.110705 7.548711 28 O 5.000643 5.271563 5.776871 6.797566 6.742285 29 O 3.547888 3.511260 4.438723 5.512119 5.752776 6 7 8 9 10 6 C 0.000000 7 H 2.177936 0.000000 8 H 2.210694 1.744507 0.000000 9 H 1.090860 2.378768 2.710139 0.000000 10 H 1.097738 3.059812 2.447454 1.755445 0.000000 11 C 3.901960 4.671705 5.160138 4.688879 4.315513 12 H 4.524092 4.818842 5.432473 5.318805 5.046438 13 H 4.216821 5.075612 5.775909 4.803969 4.709703 14 H 4.455731 5.473845 5.680182 5.318927 4.623114 15 C 2.553029 4.017207 4.689205 2.624180 3.073640 16 H 2.740146 4.554792 4.948905 2.643489 2.931190 17 H 3.502556 4.864038 5.568105 3.698178 3.951186 18 H 2.854257 3.846095 4.842172 2.580628 3.602842 19 H 3.871910 4.165762 3.953320 4.926082 4.027354 20 H 2.812098 3.832860 3.104448 3.893689 2.541427 21 H 3.428831 2.403856 2.638079 4.217761 3.999920 22 C 4.542272 6.336650 5.651964 5.369094 3.871970 23 F 5.535684 7.289690 6.353314 6.346045 4.712907 24 F 3.395176 5.274996 4.494202 4.187353 2.595294 25 F 4.708211 6.165952 5.597697 5.674041 4.260223 26 S 5.250722 7.211413 6.854517 5.861497 4.730669 27 O 6.577743 8.428290 8.046978 7.259414 6.074043 28 O 5.481378 7.604580 7.133360 5.896079 4.805245 29 O 4.630881 6.468318 6.459183 5.186405 4.409277 11 12 13 14 15 11 C 0.000000 12 H 1.092722 0.000000 13 H 1.090311 1.770562 0.000000 14 H 1.094072 1.773380 1.765938 0.000000 15 C 3.130689 3.988577 2.741473 3.737588 0.000000 16 H 3.952130 4.906322 3.610537 4.351699 1.095072 17 H 2.758755 3.648490 2.070010 3.278579 1.087861 18 H 3.809462 4.482771 3.332822 4.587157 1.096228 19 H 2.622864 2.557651 3.696302 2.689072 4.725844 20 H 3.246044 3.721240 4.131903 3.213825 4.143447 21 H 3.903160 3.654844 4.703521 4.528363 4.944931 22 C 4.153661 5.018152 4.660125 3.473871 4.680145 23 F 5.404954 6.193695 5.967142 4.661654 5.939266 24 F 4.127885 5.010504 4.641823 3.775897 4.025222 25 F 3.435649 4.111306 4.144953 2.618860 4.864635 26 S 4.399042 5.398234 4.486112 3.711729 4.466652 27 O 5.080955 5.947960 5.197505 4.178048 5.738921 28 O 5.538945 6.590547 5.548273 5.006623 4.822058 29 O 3.316617 4.364795 3.167673 2.835393 3.305827 16 17 18 19 20 16 H 0.000000 17 H 1.763734 0.000000 18 H 1.759490 1.784009 0.000000 19 H 5.343408 4.862484 5.370737 0.000000 20 H 4.423309 4.536065 4.907148 1.807995 0.000000 21 H 5.660177 5.429971 5.137075 2.412686 3.019344 22 C 4.482379 4.693072 5.747384 4.075394 2.959560 23 F 5.642182 6.001387 6.990806 4.931992 3.760448 24 F 3.756131 4.340296 5.007520 3.853110 2.302697 25 F 4.965945 4.762664 5.898341 3.108447 2.549906 26 S 4.124830 4.183980 5.546487 5.292448 4.396598 27 O 5.503619 5.290670 6.815154 5.919365 5.303768 28 O 4.158772 4.738799 5.823901 6.326575 5.109794 29 O 3.180472 2.819802 4.361195 4.838587 4.213120 21 22 23 24 25 21 H 0.000000 22 C 5.895485 0.000000 23 F 6.768591 1.333723 0.000000 24 F 5.189047 1.343558 2.161487 0.000000 25 F 5.252475 1.340647 2.161819 2.166902 0.000000 26 S 7.057548 1.844294 2.641282 2.641220 2.642301 27 O 7.965654 2.602349 2.953669 3.775106 3.011386 28 O 7.826726 2.602405 3.009936 2.948581 3.774390 29 O 6.413265 2.607845 3.775249 3.012781 2.954851 26 27 28 29 26 S 0.000000 27 O 1.469439 0.000000 28 O 1.469496 2.481016 0.000000 29 O 1.470470 2.479997 2.480377 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8088597 0.3114295 0.2898000 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1434.8428883946 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1434.8200381227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00605 SCF Done: E(RwB97XD) = -1273.79734893 A.U. after 12 cycles Convg = 0.3571D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.75D+01 4.01D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.39D+00 3.58D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.56D-01 4.51D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.17D-03 9.09D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.07D-05 1.02D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.30D-07 5.06D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.39D-09 4.10D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.87D-12 3.19D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.85D-14 2.50D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.87D-16 1.87D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 619 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 154.92 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 0.000287376 -0.000341082 -0.000209420 2 6 0.001116061 -0.000868667 -0.000006180 3 6 -0.000623168 -0.000933742 -0.000904131 4 6 -0.000627206 0.002162662 0.001296627 5 6 0.000132591 -0.000193196 -0.000047089 6 6 0.000113995 -0.000131792 -0.000321174 7 1 0.000000284 0.000078402 -0.000812924 8 1 -0.000880886 -0.000614706 0.000621952 9 1 0.000034218 -0.000038814 -0.000268880 10 1 -0.000130802 0.000140200 -0.000211615 11 6 0.001053984 -0.000489318 0.000075568 12 1 0.000762886 -0.000661086 0.000211560 13 1 0.001338510 -0.000449989 0.000053996 14 1 0.000877401 -0.000162171 -0.000218204 15 6 -0.000009166 -0.000524530 0.000200660 16 1 0.000088700 -0.000572779 0.000091052 17 1 -0.000120386 -0.000633325 0.000174622 18 1 -0.000092011 -0.000416683 0.000178745 19 1 -0.001476011 -0.000911180 -0.000923889 20 1 -0.000493185 -0.000292151 -0.001598808 21 1 -0.001066963 0.005365469 0.002748761 22 6 -0.000141270 0.000018824 -0.000056418 23 9 -0.000174243 0.000061280 -0.000052073 24 9 -0.000186013 0.000056024 -0.000138241 25 9 -0.000107181 -0.000028423 -0.000101165 26 16 0.000032781 0.000084841 0.000038747 27 8 0.000059307 0.000209107 0.000101821 28 8 -0.000017637 0.000191802 0.000077153 29 8 0.000248034 -0.000104977 -0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.005365469 RMS 0.000862766 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: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14995 NET REACTION COORDINATE UP TO THIS POINT = 1.49828 # 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 0.913416 0.825100 -0.346077 2 6 0 0.764175 0.136925 0.809936 3 6 0 0.945216 -1.422520 0.747194 4 6 0 2.301978 -1.306263 0.301776 5 6 0 2.631197 -0.803356 -1.036370 6 6 0 1.518279 0.110005 -1.529963 7 1 0 3.589624 -0.278920 -0.992367 8 1 0 2.803526 -1.679237 -1.683831 9 1 0 1.908593 0.817439 -2.262692 10 1 0 0.716816 -0.450066 -2.029066 11 6 0 0.233025 0.658875 2.113020 12 1 0 0.891928 0.401228 2.945351 13 1 0 0.112179 1.742354 2.092407 14 1 0 -0.749660 0.215723 2.300474 15 6 0 0.494301 2.242781 -0.572053 16 1 0 -0.133942 2.291138 -1.467766 17 1 0 -0.068179 2.673423 0.253363 18 1 0 1.379547 2.857317 -0.773544 19 1 0 0.851183 -1.861210 1.737305 20 1 0 0.240734 -1.843853 0.032570 21 1 0 3.118304 -1.606364 0.957859 22 6 0 -2.634528 -1.217826 -0.245883 23 9 0 -3.433968 -2.206700 -0.647782 24 9 0 -1.614957 -1.137649 -1.117424 25 9 0 -2.125236 -1.559274 0.946246 26 16 0 -3.541559 0.384675 -0.146606 27 8 0 -4.644159 0.081840 0.776254 28 8 0 -3.940766 0.623371 -1.540498 29 8 0 -2.527067 1.311043 0.378168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353597 0.000000 3 C 2.499609 1.571172 0.000000 4 C 2.624981 2.169298 1.432730 0.000000 5 C 2.465592 2.789040 2.531204 1.466947 0.000000 6 C 1.509572 2.458562 2.804010 2.444435 1.521988 7 H 2.966249 3.377037 3.365529 2.094820 1.093413 8 H 3.410836 3.698144 3.070684 2.081657 1.102755 9 H 2.159595 3.348707 3.873619 3.352814 2.157082 10 H 2.120649 2.899437 2.950500 2.945952 2.185204 11 C 2.556896 1.500859 2.589382 3.379783 4.219953 12 H 3.318678 2.155498 2.856710 3.448515 4.508900 13 H 2.725719 2.155744 3.538358 4.158803 4.755559 14 H 3.184556 2.125937 2.822963 3.952686 4.858317 15 C 1.495508 2.533251 3.921501 4.077621 3.749783 16 H 2.122360 3.261162 4.456667 4.691085 4.172288 17 H 2.176960 2.726978 4.248245 4.632266 4.586724 18 H 2.128359 3.207277 4.562706 4.398021 3.877658 19 H 3.400091 2.204570 1.087020 2.115068 3.461326 20 H 2.778342 2.191294 1.088348 2.147138 2.817726 21 H 3.531827 2.933064 2.191003 1.089447 2.204324 22 C 4.095301 3.808056 3.720573 4.967579 5.340834 23 F 5.308728 5.024135 4.662419 5.883326 6.237516 24 F 3.292421 3.316554 3.180005 4.169525 4.260064 25 F 4.072929 3.353263 3.079935 4.481024 5.208247 26 S 4.481135 4.417658 4.918941 6.099774 6.348702 27 O 5.718278 5.408719 5.788354 7.099350 7.549833 28 O 5.003042 5.281823 5.769924 6.788911 6.743916 29 O 3.549309 3.520973 4.434556 5.493250 5.751459 6 7 8 9 10 6 C 0.000000 7 H 2.175026 0.000000 8 H 2.208375 1.748416 0.000000 9 H 1.090734 2.375204 2.714659 0.000000 10 H 1.097782 3.058931 2.446305 1.755415 0.000000 11 C 3.901853 4.667937 5.146874 4.688233 4.315168 12 H 4.528307 4.821388 5.423270 5.322645 5.049771 13 H 4.214647 5.068925 5.762864 4.800986 4.707317 14 H 4.452749 5.469630 5.664864 5.315153 4.619387 15 C 2.552422 4.014557 4.685168 2.624897 3.069825 16 H 2.736977 4.549301 4.943609 2.641144 2.924559 17 H 3.502602 4.862889 5.562828 3.699033 3.947390 18 H 2.852918 3.842955 4.841142 2.580417 3.599212 19 H 3.873725 4.177775 3.943213 4.928819 4.024293 20 H 2.809126 3.835958 3.088856 3.890046 2.533700 21 H 3.419833 2.405749 2.661376 4.208346 4.003235 22 C 4.545085 6.338678 5.643848 5.371198 3.873073 23 F 5.538061 7.291496 6.344915 6.347938 4.714098 24 F 3.397646 5.276430 4.487441 4.189202 2.596349 25 F 4.710977 6.169048 5.587879 5.676075 4.261465 26 S 5.252722 7.211757 6.847108 5.862530 4.730138 27 O 6.579899 8.429314 8.038744 7.260499 6.073943 28 O 5.483141 7.604035 7.127975 5.896968 4.804585 29 O 4.631229 6.466858 6.450490 5.185833 4.406705 11 12 13 14 15 11 C 0.000000 12 H 1.092387 0.000000 13 H 1.090392 1.770350 0.000000 14 H 1.094163 1.773440 1.765407 0.000000 15 C 3.128361 3.990183 2.737845 3.729319 0.000000 16 H 3.952338 4.909152 3.610620 4.345813 1.095139 17 H 2.758161 3.651229 2.069179 3.270378 1.087726 18 H 3.805247 4.483338 3.326115 4.578332 1.096318 19 H 2.621852 2.565085 3.695659 2.682071 4.722632 20 H 3.254532 3.734800 4.137672 3.219646 4.138894 21 H 3.845847 3.596846 4.640895 4.481491 4.903259 22 C 4.160443 5.024062 4.666333 3.477315 4.676725 23 F 5.411135 6.198812 5.973175 4.665389 5.935901 24 F 4.132590 5.015850 4.645474 3.776556 4.021655 25 F 3.441358 4.116220 4.149754 2.622357 4.860333 26 S 4.407786 5.405208 4.495139 3.716375 4.463377 27 O 5.089876 5.954431 5.206948 4.184291 5.735099 28 O 5.547070 6.597509 5.556662 5.010230 4.819771 29 O 3.324626 4.371237 3.176517 2.837985 3.301472 16 17 18 19 20 16 H 0.000000 17 H 1.764300 0.000000 18 H 1.758736 1.784451 0.000000 19 H 5.337129 4.859034 5.371036 0.000000 20 H 4.414695 4.533206 4.903846 1.810821 0.000000 21 H 5.625947 5.382060 5.093671 2.410876 3.031991 22 C 4.478699 4.687986 5.744389 4.061670 2.955770 23 F 5.638536 5.996350 6.987847 4.916353 3.754727 24 F 3.751363 4.335419 5.004504 3.841207 2.294515 25 F 4.961691 4.756816 5.894697 3.094514 2.552176 26 S 4.122125 4.178841 5.542950 5.281033 4.393652 27 O 5.500789 5.284819 6.811033 5.907440 5.303163 28 O 4.156759 4.734722 5.821036 6.315055 5.103595 29 O 3.177279 2.813856 4.356493 4.829391 4.211119 21 22 23 24 25 21 H 0.000000 22 C 5.890249 0.000000 23 F 6.772796 1.333604 0.000000 24 F 5.189437 1.343702 2.161535 0.000000 25 F 5.243765 1.340573 2.161681 2.167230 0.000000 26 S 7.038314 1.844063 2.641586 2.640408 2.641824 27 O 7.945996 2.602405 2.954633 3.774815 3.011166 28 O 7.813065 2.602363 3.010497 2.947808 3.774121 29 O 6.381028 2.606945 3.774859 3.010786 2.953455 26 27 28 29 26 S 0.000000 27 O 1.469389 0.000000 28 O 1.469448 2.480999 0.000000 29 O 1.470626 2.480220 2.480467 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8101088 0.3113801 0.2899578 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1435.1961116132 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1435.1732354499 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00605 SCF Done: E(RwB97XD) = -1273.79862395 A.U. after 12 cycles Convg = 0.3536D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.76D+01 4.13D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.34D+00 3.63D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.56D-01 4.54D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.16D-03 9.07D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.06D-05 1.01D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.29D-07 4.95D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 76 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.38D-09 4.26D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.78D-12 3.12D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.83D-14 2.37D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.86D-16 1.86D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 618 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 154.65 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 0.000281429 -0.000389436 -0.000247595 2 6 0.001318369 -0.000994228 -0.000049363 3 6 -0.000700761 -0.001026916 -0.000952916 4 6 -0.000810206 0.002524868 0.001395654 5 6 0.000086822 -0.000173128 0.000000959 6 6 0.000125885 -0.000132501 -0.000385624 7 1 -0.000016590 0.000075309 -0.000826874 8 1 -0.000943807 -0.000666416 0.000735266 9 1 0.000035104 -0.000009840 -0.000310438 10 1 -0.000128526 0.000158018 -0.000280620 11 6 0.001236916 -0.000563681 0.000062871 12 1 0.000880006 -0.000746900 0.000238947 13 1 0.001548691 -0.000519297 0.000032445 14 1 0.001002042 -0.000190301 -0.000280470 15 6 -0.000015314 -0.000595992 0.000235267 16 1 0.000112309 -0.000644361 0.000102928 17 1 -0.000149465 -0.000733529 0.000208364 18 1 -0.000104340 -0.000478085 0.000221854 19 1 -0.001632809 -0.000977462 -0.000988524 20 1 -0.000481894 -0.000388595 -0.001739856 21 1 -0.001374590 0.005933209 0.002991785 22 6 -0.000162777 0.000014391 -0.000069190 23 9 -0.000197866 0.000069226 -0.000072917 24 9 -0.000201454 0.000055121 -0.000145703 25 9 -0.000098563 -0.000032819 -0.000101576 26 16 0.000047602 0.000098796 0.000041151 27 8 0.000076104 0.000241729 0.000115617 28 8 -0.000018723 0.000216015 0.000083557 29 8 0.000286407 -0.000123195 -0.000015001 ------------------------------------------------------------------- Cartesian Forces: Max 0.005933209 RMS 0.000963049 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: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14995 NET REACTION COORDINATE UP TO THIS POINT = 1.64823 # 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 0.916227 0.821096 -0.348282 2 6 0 0.775495 0.129204 0.809911 3 6 0 0.936593 -1.432411 0.738805 4 6 0 2.294699 -1.283531 0.312641 5 6 0 2.631848 -0.803935 -1.036670 6 6 0 1.519482 0.108896 -1.533556 7 1 0 3.589203 -0.278287 -0.999321 8 1 0 2.795268 -1.685313 -1.677112 9 1 0 1.908895 0.817445 -2.265489 10 1 0 0.715690 -0.448697 -2.031759 11 6 0 0.244353 0.653749 2.113299 12 1 0 0.899806 0.394553 2.947450 13 1 0 0.126133 1.737607 2.092521 14 1 0 -0.740596 0.214000 2.297765 15 6 0 0.493895 2.237548 -0.570000 16 1 0 -0.132906 2.285488 -1.466835 17 1 0 -0.069574 2.666867 0.255245 18 1 0 1.378634 2.852990 -0.771476 19 1 0 0.836989 -1.869655 1.728821 20 1 0 0.236914 -1.847352 0.017580 21 1 0 3.107250 -1.554498 0.985469 22 6 0 -2.635848 -1.217696 -0.246472 23 9 0 -3.435687 -2.206090 -0.648370 24 9 0 -1.616729 -1.137187 -1.118724 25 9 0 -2.126066 -1.559558 0.945298 26 16 0 -3.541134 0.385506 -0.146268 27 8 0 -4.643447 0.084006 0.777291 28 8 0 -3.940923 0.625259 -1.539765 29 8 0 -2.524461 1.309997 0.378002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356440 0.000000 3 C 2.502092 1.571512 0.000000 4 C 2.601242 2.133326 1.431165 0.000000 5 C 2.461292 2.779686 2.534005 1.471163 0.000000 6 C 1.508649 2.458814 2.806958 2.438905 1.522338 7 H 2.962650 3.369914 3.374822 2.099404 1.092808 8 H 3.402745 3.682016 3.058642 2.090721 1.101680 9 H 2.158956 3.349083 3.877242 3.348089 2.159057 10 H 2.118180 2.900455 2.948308 2.947275 2.188163 11 C 2.557107 1.502025 2.592392 3.346542 4.212751 12 H 3.323260 2.157530 2.866578 3.421099 4.506612 13 H 2.724290 2.157248 3.540961 4.122854 4.746564 14 H 3.180438 2.125895 2.820281 3.923816 4.850569 15 C 1.494610 2.535462 3.921422 4.052153 3.746897 16 H 2.120445 3.264709 4.453252 4.668800 4.168146 17 H 2.177825 2.731581 4.248563 4.604208 4.584015 18 H 2.126384 3.206801 4.565196 4.373247 3.874786 19 H 3.400114 2.200821 1.086846 2.115189 3.464855 20 H 2.777757 2.196505 1.087149 2.153935 2.817068 21 H 3.496129 2.881450 2.188036 1.089201 2.208709 22 C 4.096860 3.816719 3.712035 4.962583 5.342679 23 F 5.309714 5.031326 4.651845 5.883195 6.239535 24 F 3.293071 3.323570 3.171281 4.167672 4.262417 25 F 4.073868 3.359956 3.072244 4.474327 5.209309 26 S 4.483148 4.428686 4.913066 6.087137 6.349275 27 O 5.720157 5.419230 5.782547 7.086885 7.550418 28 O 5.004986 5.292603 5.763336 6.779223 6.745147 29 O 3.550331 3.531364 4.430562 5.473113 5.749568 6 7 8 9 10 6 C 0.000000 7 H 2.172340 0.000000 8 H 2.206224 1.751986 0.000000 9 H 1.090601 2.372181 2.719493 0.000000 10 H 1.097815 3.058111 2.445331 1.755416 0.000000 11 C 3.901585 4.663166 5.132796 4.687353 4.314980 12 H 4.532661 4.823129 5.413427 5.326522 5.053464 13 H 4.212191 5.061242 5.748982 4.797623 4.705017 14 H 4.449496 5.464456 5.648838 5.311048 4.615703 15 C 2.551750 4.011817 4.680903 2.625567 3.066243 16 H 2.733567 4.543744 4.938186 2.638551 2.918051 17 H 3.502589 4.861535 5.557230 3.699839 3.943827 18 H 2.851430 3.839716 4.839754 2.580057 3.595684 19 H 3.876025 4.189259 3.933093 4.931937 4.021915 20 H 2.806762 3.838476 3.073014 3.887039 2.526906 21 H 3.410773 2.408398 2.683986 4.198915 4.005748 22 C 4.547878 6.340388 5.635816 5.373352 3.874456 23 F 5.540435 7.293057 6.336744 6.349914 4.715520 24 F 3.400092 5.277660 4.480844 4.191144 2.597658 25 F 4.713647 6.171506 5.577847 5.678046 4.262916 26 S 5.254609 7.211798 6.839720 5.863488 4.729854 27 O 6.581970 8.429955 8.030509 7.261518 6.074116 28 O 5.484769 7.603372 7.122772 5.897795 4.804111 29 O 4.631433 6.465026 6.441654 5.185104 4.404377 11 12 13 14 15 11 C 0.000000 12 H 1.092067 0.000000 13 H 1.090484 1.770104 0.000000 14 H 1.094318 1.773587 1.764857 0.000000 15 C 3.125825 3.991722 2.733899 3.720589 0.000000 16 H 3.952500 4.912030 3.610580 4.339650 1.095213 17 H 2.757455 3.653913 2.068190 3.261705 1.087585 18 H 3.800681 4.483704 3.318933 4.568987 1.096415 19 H 2.620422 2.572089 3.694582 2.674713 4.719259 20 H 3.263066 3.748294 4.143619 3.225514 4.134936 21 H 3.787418 3.538500 4.577180 4.433467 4.860938 22 C 4.167299 5.030043 4.672605 3.480642 4.673186 23 F 5.417398 6.204013 5.979280 4.669053 5.932426 24 F 4.137275 5.021249 4.649096 3.776997 4.018042 25 F 3.447004 4.121051 4.154493 2.625680 4.855752 26 S 4.416731 5.412313 4.504354 3.720984 4.459941 27 O 5.099031 5.961014 5.216620 4.190583 5.731075 28 O 5.555378 6.604618 5.565228 5.013767 4.817419 29 O 3.332904 4.377866 3.185604 2.840576 3.296897 16 17 18 19 20 16 H 0.000000 17 H 1.764942 0.000000 18 H 1.757935 1.784967 0.000000 19 H 5.330866 4.855237 5.371056 0.000000 20 H 4.406884 4.530850 4.900954 1.813542 0.000000 21 H 5.590876 5.333419 5.049843 2.409560 3.043255 22 C 4.475075 4.682660 5.741269 4.048139 2.952786 23 F 5.634938 5.991073 6.984779 4.901020 3.749691 24 F 3.746680 4.330393 5.001429 3.829590 2.287250 25 F 4.957363 4.750579 5.890739 3.080546 2.554830 26 S 4.119448 4.173434 5.539268 5.269695 4.391600 27 O 5.497964 5.278638 6.806719 5.895540 5.303322 28 O 4.154837 4.730493 5.818139 6.303705 5.098377 29 O 3.174042 2.807603 4.351584 4.820192 4.209983 21 22 23 24 25 21 H 0.000000 22 C 5.883391 0.000000 23 F 6.775251 1.333488 0.000000 24 F 5.188232 1.343840 2.161573 0.000000 25 F 5.233472 1.340546 2.161687 2.167488 0.000000 26 S 7.017511 1.843865 2.641892 2.639621 2.641441 27 O 7.924730 2.602494 2.955627 3.774547 3.011102 28 O 7.797749 2.602366 3.011044 2.947095 3.773946 29 O 6.347481 2.606071 3.774473 3.008800 2.952099 26 27 28 29 26 S 0.000000 27 O 1.469340 0.000000 28 O 1.469403 2.480977 0.000000 29 O 1.470771 2.480441 2.480537 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8113973 0.3113540 0.2901386 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1435.5901159931 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1435.5672129444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00603 SCF Done: E(RwB97XD) = -1273.80003556 A.U. after 12 cycles Convg = 0.3632D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.74D+01 4.19D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.30D+00 3.66D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.55D-01 4.44D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.14D-03 9.58D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.02D-05 9.83D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.26D-07 4.96D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 74 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.35D-09 4.22D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.73D-12 3.03D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.85D-14 2.30D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.85D-16 1.80D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 618 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 154.19 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 0.000269087 -0.000468181 -0.000301925 2 6 0.001487480 -0.001096710 -0.000101147 3 6 -0.000768839 -0.001111725 -0.000995714 4 6 -0.001003795 0.002896863 0.001516052 5 6 0.000030054 -0.000132074 0.000066389 6 6 0.000126851 -0.000122891 -0.000456749 7 1 -0.000039058 0.000073681 -0.000824311 8 1 -0.000993900 -0.000711626 0.000889098 9 1 0.000026427 0.000026904 -0.000354455 10 1 -0.000122215 0.000167144 -0.000359572 11 6 0.001407880 -0.000647201 0.000038854 12 1 0.000994215 -0.000843268 0.000251750 13 1 0.001758685 -0.000597003 0.000005801 14 1 0.001146853 -0.000209069 -0.000353338 15 6 -0.000031788 -0.000661542 0.000268491 16 1 0.000132699 -0.000700316 0.000112115 17 1 -0.000175627 -0.000825936 0.000243286 18 1 -0.000117385 -0.000538905 0.000269486 19 1 -0.001781106 -0.001027303 -0.001036738 20 1 -0.000436910 -0.000498344 -0.001865466 21 1 -0.001696037 0.006428178 0.003180308 22 6 -0.000163822 0.000015967 -0.000074148 23 9 -0.000210224 0.000076806 -0.000070225 24 9 -0.000218901 0.000053151 -0.000169350 25 9 -0.000074163 -0.000034029 -0.000117120 26 16 0.000062350 0.000111750 0.000045003 27 8 0.000094227 0.000271021 0.000130096 28 8 -0.000018100 0.000233332 0.000090302 29 8 0.000315062 -0.000128670 -0.000026776 ------------------------------------------------------------------- Cartesian Forces: Max 0.006428178 RMS 0.001056754 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: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14996 NET REACTION COORDINATE UP TO THIS POINT = 1.79818 # 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 0.918553 0.816999 -0.350858 2 6 0 0.787227 0.121146 0.809533 3 6 0 0.928274 -1.442097 0.730786 4 6 0 2.286577 -1.259799 0.323705 5 6 0 2.632073 -0.804228 -1.036495 6 6 0 1.520538 0.107957 -1.537408 7 1 0 3.588607 -0.277708 -1.005602 8 1 0 2.787332 -1.691133 -1.669532 9 1 0 1.909074 0.817753 -2.268396 10 1 0 0.714731 -0.447412 -2.034882 11 6 0 0.256067 0.648436 2.113330 12 1 0 0.907934 0.387640 2.949392 13 1 0 0.140559 1.732667 2.092427 14 1 0 -0.731211 0.212275 2.294728 15 6 0 0.493394 2.232255 -0.567873 16 1 0 -0.131818 2.279937 -1.465922 17 1 0 -0.071032 2.660155 0.257255 18 1 0 1.377708 2.848540 -0.769207 19 1 0 0.822819 -1.877732 1.720712 20 1 0 0.233893 -1.851466 0.002898 21 1 0 3.094428 -1.503279 1.011987 22 6 0 -2.637062 -1.217559 -0.247059 23 9 0 -3.437359 -2.205471 -0.648859 24 9 0 -1.618492 -1.136775 -1.120130 25 9 0 -2.126604 -1.559812 0.944298 26 16 0 -3.540650 0.386356 -0.145932 27 8 0 -4.642654 0.086203 0.778356 28 8 0 -3.941054 0.627117 -1.539033 29 8 0 -2.521852 1.309034 0.377782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359399 0.000000 3 C 2.504709 1.571568 0.000000 4 C 2.576745 2.095493 1.429663 0.000000 5 C 2.456547 2.769042 2.536354 1.475485 0.000000 6 C 1.507656 2.458873 2.810365 2.433375 1.522664 7 H 2.959098 3.361776 3.383522 2.104007 1.092308 8 H 3.394401 3.664770 3.046251 2.099952 1.100655 9 H 2.158259 3.349247 3.881235 3.343310 2.161280 10 H 2.115707 2.901588 2.946849 2.948492 2.190957 11 C 2.557250 1.503347 2.594921 3.311660 4.204407 12 H 3.328080 2.159765 2.875859 3.392483 4.503387 13 H 2.722749 2.158933 3.543118 4.085171 4.736415 14 H 3.175931 2.125972 2.817224 3.893453 4.841694 15 C 1.493588 2.537788 3.921289 4.025526 3.743499 16 H 2.118215 3.268443 4.450041 4.645550 4.163601 17 H 2.178602 2.736455 4.248684 4.574798 4.580667 18 H 2.124381 3.206207 4.567443 4.347292 3.871381 19 H 3.400315 2.197049 1.086670 2.115669 3.468140 20 H 2.777518 2.201826 1.086080 2.160208 2.815725 21 H 3.460559 2.828944 2.185187 1.088870 2.213306 22 C 4.097878 3.825477 3.703811 4.956791 5.343952 23 F 5.310189 5.038569 4.641649 5.882484 6.241133 24 F 3.293268 3.330683 3.163088 4.165256 4.264374 25 F 4.074266 3.366629 3.064592 4.466689 5.209554 26 S 4.484634 4.440019 4.907459 6.073464 6.349260 27 O 5.721557 5.430082 5.776953 7.073377 7.550377 28 O 5.006356 5.303622 5.757089 6.768577 6.745909 29 O 3.550973 3.542244 4.426816 5.451864 5.747086 6 7 8 9 10 6 C 0.000000 7 H 2.169900 0.000000 8 H 2.204302 1.755168 0.000000 9 H 1.090465 2.369708 2.724791 0.000000 10 H 1.097834 3.057349 2.444585 1.755457 0.000000 11 C 3.901140 4.657393 5.117707 4.686217 4.314965 12 H 4.537057 4.823969 5.402582 5.330346 5.057433 13 H 4.209481 5.052566 5.734121 4.793901 4.702882 14 H 4.445955 5.458304 5.631914 5.306581 4.612099 15 C 2.551013 4.008974 4.676407 2.626165 3.062960 16 H 2.729998 4.538172 4.932777 2.635752 2.911837 17 H 3.502518 4.859918 5.551258 3.700565 3.940595 18 H 2.849795 3.836324 4.838001 2.579537 3.592321 19 H 3.878803 4.200291 3.922739 4.935440 4.020197 20 H 2.804877 3.840299 3.056596 3.884551 2.520936 21 H 3.401856 2.411826 2.705576 4.189650 4.007646 22 C 4.550564 6.341740 5.627766 5.375468 3.876074 23 F 5.542762 7.294364 6.328751 6.351939 4.717169 24 F 3.402498 5.278731 4.474421 4.193140 2.599216 25 F 4.716139 6.173293 5.567416 5.679870 4.264520 26 S 5.256362 7.211541 6.832326 5.864337 4.729859 27 O 6.583933 8.430219 8.022204 7.262438 6.074588 28 O 5.486212 7.602569 7.117759 5.898501 4.803833 29 O 4.631572 6.462911 6.432724 5.184277 4.402445 11 12 13 14 15 11 C 0.000000 12 H 1.091763 0.000000 13 H 1.090567 1.769846 0.000000 14 H 1.094466 1.773735 1.764228 0.000000 15 C 3.123085 3.993195 2.729703 3.711396 0.000000 16 H 3.952632 4.914964 3.610477 4.333242 1.095288 17 H 2.756632 3.656542 2.067089 3.252575 1.087434 18 H 3.795729 4.483826 3.311292 4.559070 1.096519 19 H 2.618564 2.578528 3.693052 2.666952 4.715733 20 H 3.271685 3.761616 4.149801 3.231553 4.131573 21 H 3.728153 3.479923 4.512653 4.384525 4.818252 22 C 4.174155 5.035967 4.678911 3.483874 4.669464 23 F 5.423639 6.209123 5.985406 4.672627 5.928810 24 F 4.142005 5.026696 4.652792 3.777361 4.014401 25 F 3.452552 4.125700 4.159165 2.628893 4.850858 26 S 4.425834 5.419496 4.513769 3.725597 4.456331 27 O 5.108397 5.967687 5.226543 4.196983 5.726854 28 O 5.563815 6.611808 5.573985 5.017261 4.814971 29 O 3.341459 4.384699 3.194981 2.843230 3.292159 16 17 18 19 20 16 H 0.000000 17 H 1.765673 0.000000 18 H 1.757098 1.785486 0.000000 19 H 5.324676 4.851092 5.370776 0.000000 20 H 4.399962 4.529062 4.898419 1.816152 0.000000 21 H 5.555306 5.284311 5.005807 2.408882 3.053221 22 C 4.471504 4.677127 5.737959 4.034690 2.950711 23 F 5.631436 5.985609 6.981574 4.885837 3.745424 24 F 3.742150 4.325332 4.998309 3.818298 2.281075 25 F 4.952979 4.743999 5.886414 3.066430 2.557976 26 S 4.116814 4.167850 5.535437 5.258357 4.390577 27 O 5.495170 5.272239 6.802221 5.883576 5.304394 28 O 4.153003 4.726200 5.815203 6.292431 5.094223 29 O 3.170830 2.801174 4.346519 4.811004 4.209920 21 22 23 24 25 21 H 0.000000 22 C 5.875101 0.000000 23 F 6.776114 1.333375 0.000000 24 F 5.185737 1.343972 2.161593 0.000000 25 F 5.221777 1.340535 2.161736 2.167717 0.000000 26 S 6.995410 1.843704 2.642191 2.638878 2.641154 27 O 7.902118 2.602628 2.956594 3.774317 3.011213 28 O 7.781022 2.602388 3.011590 2.946368 3.773833 29 O 6.312997 2.605259 3.774108 3.006955 2.950837 26 27 28 29 26 S 0.000000 27 O 1.469290 0.000000 28 O 1.469360 2.480952 0.000000 29 O 1.470905 2.480640 2.480590 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8127317 0.3113555 0.2903452 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1436.0312141611 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1436.0082832361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00602 SCF Done: E(RwB97XD) = -1273.80157083 A.U. after 12 cycles Convg = 0.3800D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.70D+01 4.20D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.25D+00 3.67D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.54D-01 4.77D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.12D-03 9.97D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.00D-05 9.51D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.26D-07 5.43D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 76 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.35D-09 4.24D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.71D-12 2.91D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.81D-14 2.21D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.83D-16 1.87D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 618 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 153.60 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 0.000209143 -0.000506379 -0.000376523 2 6 0.001630638 -0.001189554 -0.000150642 3 6 -0.000812630 -0.001163566 -0.001009770 4 6 -0.001164455 0.003223837 0.001610099 5 6 -0.000041498 -0.000072873 0.000157721 6 6 0.000117264 -0.000109617 -0.000530756 7 1 -0.000066376 0.000076680 -0.000802384 8 1 -0.001029037 -0.000747777 0.001090724 9 1 0.000009266 0.000067367 -0.000400299 10 1 -0.000110058 0.000162966 -0.000448432 11 6 0.001572116 -0.000725214 0.000001779 12 1 0.001109946 -0.000946468 0.000246290 13 1 0.001964424 -0.000669183 -0.000022045 14 1 0.001292304 -0.000218207 -0.000423284 15 6 -0.000053541 -0.000720674 0.000292456 16 1 0.000146128 -0.000736761 0.000116644 17 1 -0.000186543 -0.000909830 0.000279324 18 1 -0.000128371 -0.000600260 0.000315469 19 1 -0.001922219 -0.001059846 -0.001072739 20 1 -0.000354291 -0.000616033 -0.001978593 21 1 -0.002001767 0.006819202 0.003323152 22 6 -0.000157884 0.000022492 -0.000078006 23 9 -0.000220694 0.000083112 -0.000058962 24 9 -0.000237428 0.000049784 -0.000197297 25 9 -0.000082965 -0.000036306 -0.000143224 26 16 0.000072187 0.000117872 0.000047794 27 8 0.000112525 0.000294865 0.000144319 28 8 -0.000015930 0.000246762 0.000098405 29 8 0.000349744 -0.000136390 -0.000031222 ------------------------------------------------------------------- Cartesian Forces: Max 0.006819202 RMS 0.001137778 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: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14996 NET REACTION COORDINATE UP TO THIS POINT = 1.94814 # 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 0.920200 0.812904 -0.353860 2 6 0 0.799203 0.112877 0.808742 3 6 0 0.920355 -1.451482 0.723143 4 6 0 2.277830 -1.235275 0.334954 5 6 0 2.631833 -0.804138 -1.035706 6 6 0 1.521374 0.107191 -1.541503 7 1 0 3.587829 -0.277126 -1.011246 8 1 0 2.779690 -1.696744 -1.660816 9 1 0 1.909090 0.818330 -2.271435 10 1 0 0.713947 -0.446285 -2.038476 11 6 0 0.268199 0.642961 2.113096 12 1 0 0.916403 0.380399 2.951088 13 1 0 0.155549 1.727562 2.092158 14 1 0 -0.721432 0.210614 2.291419 15 6 0 0.492739 2.226964 -0.565744 16 1 0 -0.130758 2.274579 -1.465065 17 1 0 -0.072459 2.653327 0.259416 18 1 0 1.376772 2.843938 -0.766773 19 1 0 0.808565 -1.885457 1.712903 20 1 0 0.231854 -1.856146 -0.011586 21 1 0 3.080172 -1.452850 1.037541 22 6 0 -2.638243 -1.217415 -0.247684 23 9 0 -3.439039 -2.204850 -0.649305 24 9 0 -1.620267 -1.136427 -1.121618 25 9 0 -2.127202 -1.560085 0.943245 26 16 0 -3.540107 0.387205 -0.145598 27 8 0 -4.641779 0.088426 0.779453 28 8 0 -3.941163 0.628972 -1.538293 29 8 0 -2.519155 1.308032 0.377550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362469 0.000000 3 C 2.507465 1.571377 0.000000 4 C 2.551992 2.056290 1.428347 0.000000 5 C 2.451413 2.757071 2.538062 1.479833 0.000000 6 C 1.506631 2.458703 2.814127 2.428072 1.522980 7 H 2.955769 3.352745 3.391553 2.108649 1.091910 8 H 3.385878 3.646337 3.033239 2.109007 1.099713 9 H 2.157551 3.349180 3.885504 3.338641 2.163743 10 H 2.113298 2.902858 2.946111 2.949815 2.193602 11 C 2.557314 1.504756 2.596915 3.275390 4.194736 12 H 3.333131 2.162163 2.884362 3.362744 4.498929 13 H 2.721083 2.160706 3.544777 4.046016 4.724936 14 H 3.170995 2.126080 2.813808 3.861855 4.831550 15 C 1.492375 2.540176 3.921103 3.998113 3.739541 16 H 2.115604 3.272305 4.447091 4.621735 4.158696 17 H 2.179137 2.741430 4.248550 4.544314 4.576527 18 H 2.122276 3.205390 4.569332 4.320380 3.867294 19 H 3.400753 2.193384 1.086488 2.116653 3.471082 20 H 2.777553 2.207233 1.085179 2.166007 2.813439 21 H 3.425656 2.776089 2.182580 1.088449 2.218151 22 C 4.098290 3.834286 3.696068 4.950511 5.344668 23 F 5.310093 5.045836 4.632008 5.881449 6.242338 24 F 3.292919 3.337797 3.155498 4.162515 4.265929 25 F 4.074336 3.373536 3.057425 4.458680 5.209234 26 S 4.485413 4.451476 4.902163 6.059023 6.348577 27 O 5.722314 5.441117 5.771640 7.059091 7.549630 28 O 5.006951 5.314697 5.751239 6.757244 6.746160 29 O 3.550954 3.553284 4.423187 5.429668 5.743800 6 7 8 9 10 6 C 0.000000 7 H 2.167742 0.000000 8 H 2.202675 1.757937 0.000000 9 H 1.090341 2.367755 2.730641 0.000000 10 H 1.097842 3.056634 2.444089 1.755530 0.000000 11 C 3.900460 4.650593 5.101393 4.684804 4.315171 12 H 4.541367 4.823790 5.390364 5.334038 5.061635 13 H 4.206492 5.042860 5.718112 4.789839 4.701017 14 H 4.442091 5.451167 5.613914 5.301755 4.608668 15 C 2.550222 4.006061 4.671704 2.626725 3.060087 16 H 2.726344 4.532664 4.927518 2.632845 2.906101 17 H 3.502345 4.857968 5.544832 3.701211 3.937809 18 H 2.847964 3.832700 4.835834 2.578848 3.589169 19 H 3.881997 4.210941 3.911895 4.939288 4.019081 20 H 2.803249 3.841249 3.039216 3.882379 2.515633 21 H 3.393383 2.416107 2.725969 4.180792 4.009249 22 C 4.553127 6.342803 5.619671 5.377552 3.877984 23 F 5.545021 7.295478 6.320912 6.354008 4.719073 24 F 3.404820 5.279663 4.468145 4.195178 2.601054 25 F 4.718675 6.174755 5.556744 5.681785 4.266538 26 S 5.257904 7.210975 6.824849 5.865049 4.730187 27 O 6.585716 8.430106 8.013735 7.263234 6.075397 28 O 5.487402 7.601613 7.112935 5.899052 4.803791 29 O 4.631486 6.460398 6.423502 5.183270 4.400882 11 12 13 14 15 11 C 0.000000 12 H 1.091485 0.000000 13 H 1.090636 1.769606 0.000000 14 H 1.094575 1.773836 1.763500 0.000000 15 C 3.120202 3.994672 2.725352 3.701791 0.000000 16 H 3.952794 4.918015 3.610407 4.326664 1.095351 17 H 2.755675 3.659119 2.065907 3.243000 1.087255 18 H 3.790366 4.483688 3.303205 4.548559 1.096624 19 H 2.616305 2.584345 3.691093 2.658775 4.712110 20 H 3.280416 3.774676 4.156263 3.237913 4.128794 21 H 3.668301 3.421164 4.447545 4.334918 4.775601 22 C 4.181110 5.041891 4.685405 3.487187 4.665614 23 F 5.429964 6.214195 5.991707 4.676293 5.925102 24 F 4.146794 5.032136 4.656642 3.777730 4.010759 25 F 3.458310 4.130429 4.164082 2.632326 4.845913 26 S 4.435122 5.426785 4.523493 3.730304 4.452536 27 O 5.118008 5.974499 5.236824 4.203581 5.722427 28 O 5.572393 6.619085 5.583021 5.020795 4.812371 29 O 3.350191 4.391658 3.204673 2.845879 3.287209 16 17 18 19 20 16 H 0.000000 17 H 1.766546 0.000000 18 H 1.756254 1.785964 0.000000 19 H 5.318619 4.846585 5.370180 0.000000 20 H 4.393971 4.527847 4.896114 1.818602 0.000000 21 H 5.519677 5.235003 4.961805 2.409037 3.062063 22 C 4.468055 4.671513 5.734491 4.021277 2.949776 23 F 5.628096 5.980093 6.978259 4.870748 3.742157 24 F 3.737854 4.320324 4.995144 3.807201 2.276076 25 F 4.948777 4.737344 5.881956 3.052371 2.562128 26 S 4.114223 4.162202 5.531464 5.246901 4.390703 27 O 5.492398 5.265723 6.797545 5.871439 5.306544 28 O 4.151213 4.721932 5.812207 6.281126 5.091240 29 O 3.167631 2.794654 4.341282 4.801590 4.210880 21 22 23 24 25 21 H 0.000000 22 C 5.865791 0.000000 23 F 6.775771 1.333267 0.000000 24 F 5.182299 1.344097 2.161606 0.000000 25 F 5.209332 1.340483 2.161679 2.167978 0.000000 26 S 6.972354 1.843525 2.642476 2.638153 2.640798 27 O 7.878495 2.602765 2.957540 3.774105 3.011231 28 O 7.763250 2.602387 3.012138 2.945643 3.773653 29 O 6.277780 2.604416 3.773719 3.005143 2.949531 26 27 28 29 26 S 0.000000 27 O 1.469241 0.000000 28 O 1.469318 2.480927 0.000000 29 O 1.471037 2.480826 2.480662 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8141088 0.3113824 0.2905735 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1436.5193820729 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1436.4964227225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -1273.80320622 A.U. after 12 cycles Convg = 0.3882D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.64D+01 4.17D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.20D+00 3.69D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.54D-01 5.01D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.11D-03 9.97D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.00D-05 9.12D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.27D-07 5.94D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 74 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.36D-09 4.58D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.76D-12 2.80D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.84D-14 2.14D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.84D-16 1.90D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 617 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 152.90 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 0.000117127 -0.000538658 -0.000446630 2 6 0.001708277 -0.001233080 -0.000242584 3 6 -0.000814912 -0.001187011 -0.001009127 4 6 -0.001314501 0.003485765 0.001713038 5 6 -0.000106172 -0.000008503 0.000254944 6 6 0.000092374 -0.000096886 -0.000586257 7 1 -0.000098102 0.000083465 -0.000758785 8 1 -0.001047127 -0.000765209 0.001324549 9 1 -0.000015253 0.000105210 -0.000441274 10 1 -0.000092332 0.000143961 -0.000542039 11 6 0.001720004 -0.000788789 -0.000041833 12 1 0.001226893 -0.001050448 0.000217788 13 1 0.002161833 -0.000727702 -0.000044943 14 1 0.001420559 -0.000217792 -0.000478834 15 6 -0.000082451 -0.000754361 0.000302163 16 1 0.000144339 -0.000741004 0.000114215 17 1 -0.000197981 -0.000974903 0.000319385 18 1 -0.000135936 -0.000657200 0.000352843 19 1 -0.002041732 -0.001069788 -0.001096274 20 1 -0.000225380 -0.000723431 -0.002067516 21 1 -0.002252975 0.007054069 0.003400667 22 6 -0.000169200 0.000021313 -0.000089158 23 9 -0.000240768 0.000088105 -0.000064109 24 9 -0.000251636 0.000042515 -0.000213357 25 9 -0.000092789 -0.000042530 -0.000155533 26 16 0.000083814 0.000123525 0.000049812 27 8 0.000129645 0.000317188 0.000157376 28 8 -0.000014146 0.000264700 0.000105967 29 8 0.000388528 -0.000152524 -0.000034496 ------------------------------------------------------------------- Cartesian Forces: Max 0.007054069 RMS 0.001198639 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: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14996 NET REACTION COORDINATE UP TO THIS POINT = 2.09810 # 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 0.921045 0.808856 -0.357342 2 6 0 0.811073 0.104565 0.807392 3 6 0 0.912886 -1.460515 0.715854 4 6 0 2.268555 -1.210092 0.346482 5 6 0 2.631153 -0.803655 -1.034202 6 6 0 1.521958 0.106552 -1.545790 7 1 0 3.586872 -0.276513 -1.016259 8 1 0 2.772315 -1.702188 -1.650781 9 1 0 1.908914 0.819116 -2.274587 10 1 0 0.713354 -0.445386 -2.042564 11 6 0 0.280734 0.637354 2.112567 12 1 0 0.925334 0.372722 2.952381 13 1 0 0.171238 1.722326 2.091788 14 1 0 -0.711259 0.209072 2.287944 15 6 0 0.491868 2.221747 -0.563666 16 1 0 -0.129816 2.269542 -1.464287 17 1 0 -0.073911 2.646383 0.261745 18 1 0 1.375823 2.839176 -0.764200 19 1 0 0.794130 -1.892844 1.705312 20 1 0 0.230960 -1.861342 -0.026005 21 1 0 3.064791 -1.403385 1.062241 22 6 0 -2.639440 -1.217295 -0.248352 23 9 0 -3.440794 -2.204218 -0.649787 24 9 0 -1.622060 -1.136159 -1.123145 25 9 0 -2.127844 -1.560414 0.942138 26 16 0 -3.539495 0.388058 -0.145257 27 8 0 -4.640821 0.090709 0.780594 28 8 0 -3.941253 0.630885 -1.537524 29 8 0 -2.516307 1.306942 0.377308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365549 0.000000 3 C 2.510350 1.571057 0.000000 4 C 2.527311 2.016188 1.427229 0.000000 5 C 2.445976 2.743906 2.539015 1.484236 0.000000 6 C 1.505568 2.458216 2.818102 2.423149 1.523323 7 H 2.952767 3.343050 3.398864 2.113432 1.091604 8 H 3.377207 3.626768 3.019411 2.117780 1.098845 9 H 2.156808 3.348796 3.889926 3.334221 2.166465 10 H 2.110979 2.904177 2.946042 2.951434 2.196156 11 C 2.557315 1.506189 2.598361 3.237830 4.183674 12 H 3.338338 2.164704 2.891880 3.331704 4.492942 13 H 2.719352 2.162456 3.545944 4.005485 4.712067 14 H 3.165706 2.126135 2.810131 3.829176 4.820164 15 C 1.490981 2.542470 3.920903 3.970202 3.735104 16 H 2.112638 3.276114 4.444498 4.597708 4.153608 17 H 2.179384 2.746228 4.248128 4.512951 4.571609 18 H 2.120037 3.204207 4.570800 4.292686 3.862508 19 H 3.401445 2.190021 1.086296 2.118135 3.473603 20 H 2.777760 2.212661 1.084453 2.171327 2.809997 21 H 3.391883 2.723620 2.180353 1.087964 2.223239 22 C 4.098075 3.842909 3.688885 4.943915 5.344886 23 F 5.309404 5.052942 4.623051 5.880264 6.243228 24 F 3.291948 3.344623 3.148504 4.159586 4.267117 25 F 4.074041 3.380465 3.050774 4.450376 5.208325 26 S 4.485361 4.462662 4.897186 6.043950 6.347228 27 O 5.722323 5.451978 5.766641 7.044147 7.548177 28 O 5.006640 5.325434 5.745810 6.745397 6.745943 29 O 3.550097 3.564006 4.419592 5.406599 5.739627 6 7 8 9 10 6 C 0.000000 7 H 2.165874 0.000000 8 H 2.201354 1.760304 0.000000 9 H 1.090242 2.366292 2.737073 0.000000 10 H 1.097844 3.055965 2.443842 1.755609 0.000000 11 C 3.899483 4.642764 5.083722 4.683069 4.315623 12 H 4.545366 4.822385 5.376402 5.337406 5.065937 13 H 4.203231 5.032085 5.700854 4.785451 4.699547 14 H 4.437937 5.443113 5.594798 5.296617 4.605555 15 C 2.549451 4.003148 4.666854 2.627289 3.057744 16 H 2.722779 4.527349 4.922579 2.629970 2.901065 17 H 3.502103 4.855713 5.537945 3.701822 3.935564 18 H 2.845957 3.828810 4.833240 2.578003 3.586284 19 H 3.885483 4.221242 3.900375 4.943386 4.018486 20 H 2.801611 3.841149 3.020548 3.880271 2.510805 21 H 3.385568 2.421275 2.745053 4.172528 4.010839 22 C 4.555563 6.343636 5.611509 5.379602 3.880241 23 F 5.547196 7.296467 6.313220 6.356091 4.721257 24 F 3.407024 5.280472 4.461987 4.197225 2.603202 25 F 4.721188 6.175896 5.545709 5.683739 4.268974 26 S 5.259187 7.210091 6.817235 5.865579 4.730870 27 O 6.587273 8.429618 8.005040 7.263865 6.076580 28 O 5.488321 7.600510 7.108309 5.899419 4.804039 29 O 4.631072 6.457411 6.413855 5.181998 4.399676 11 12 13 14 15 11 C 0.000000 12 H 1.091250 0.000000 13 H 1.090682 1.769382 0.000000 14 H 1.094637 1.773892 1.762730 0.000000 15 C 3.117227 3.996170 2.720967 3.691891 0.000000 16 H 3.953034 4.921202 3.610505 4.320052 1.095396 17 H 2.754544 3.661632 2.064712 3.232983 1.087072 18 H 3.784578 4.483226 3.294700 4.537504 1.096727 19 H 2.613682 2.589438 3.688742 2.650227 4.708448 20 H 3.289292 3.787345 4.163087 3.244803 4.126592 21 H 3.608154 3.362211 4.382087 4.284964 4.733401 22 C 4.188207 5.047818 4.692285 3.490731 4.661708 23 F 5.436442 6.219269 5.998396 4.680234 5.921352 24 F 4.151603 5.037446 4.660757 3.778192 4.007149 25 F 3.464294 4.135213 4.169395 2.636093 4.840979 26 S 4.444555 5.434179 4.533672 3.735161 4.448524 27 O 5.127834 5.981495 5.247601 4.210413 5.717767 28 O 5.581074 6.626430 5.592471 5.024440 4.809553 29 O 3.359004 4.398712 3.214791 2.848517 3.281984 16 17 18 19 20 16 H 0.000000 17 H 1.767575 0.000000 18 H 1.755435 1.786466 0.000000 19 H 5.312767 4.841690 5.369252 0.000000 20 H 4.388965 4.527177 4.893926 1.820881 0.000000 21 H 5.484455 5.185833 4.918112 2.410189 3.069951 22 C 4.464834 4.665849 5.730916 4.007814 2.950158 23 F 5.624990 5.974539 6.974863 4.855720 3.740114 24 F 3.733895 4.315358 4.991937 3.796145 2.272288 25 F 4.944852 4.730615 5.877386 3.038235 2.567453 26 S 4.111659 4.156435 5.527334 5.235210 4.392079 27 O 5.489624 5.259025 6.792678 5.859034 5.309930 28 O 4.149412 4.717620 5.809121 6.269692 5.089523 29 O 3.164398 2.787966 4.335834 4.791786 4.212857 21 22 23 24 25 21 H 0.000000 22 C 5.855812 0.000000 23 F 6.774585 1.333167 0.000000 24 F 5.178213 1.344213 2.161622 0.000000 25 F 5.196396 1.340421 2.161607 2.168226 0.000000 26 S 6.948663 1.843336 2.642761 2.637435 2.640404 27 O 7.854177 2.602908 2.958503 3.773904 3.011206 28 O 7.744784 2.602393 3.012697 2.944963 3.773456 29 O 6.242088 2.603533 3.773307 3.003295 2.948164 26 27 28 29 26 S 0.000000 27 O 1.469196 0.000000 28 O 1.469280 2.480899 0.000000 29 O 1.471168 2.481013 2.480748 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8155234 0.3114383 0.2908231 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1437.0540255252 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1437.0310369029 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -1273.80491160 A.U. after 11 cycles Convg = 0.9458D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.57D+01 4.11D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.15D+00 3.70D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.53D-01 5.02D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.11D-03 9.84D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.98D-05 8.81D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.26D-07 6.03D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 73 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.35D-09 4.60D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.67D-12 2.77D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.84D-14 2.02D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.83D-16 1.78D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 616 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 152.13 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 0.000022798 -0.000584804 -0.000517078 2 6 0.001703508 -0.001243735 -0.000343902 3 6 -0.000783815 -0.001167859 -0.000991216 4 6 -0.001486337 0.003703801 0.001791684 5 6 -0.000156997 0.000058393 0.000365801 6 6 0.000060089 -0.000090512 -0.000620848 7 1 -0.000129736 0.000089993 -0.000690194 8 1 -0.001042593 -0.000770330 0.001569296 9 1 -0.000043381 0.000132813 -0.000470823 10 1 -0.000066559 0.000107233 -0.000631820 11 6 0.001831772 -0.000830100 -0.000094666 12 1 0.001341690 -0.001153198 0.000153000 13 1 0.002347948 -0.000765057 -0.000054807 14 1 0.001519703 -0.000201847 -0.000510420 15 6 -0.000119656 -0.000761265 0.000296573 16 1 0.000125395 -0.000707736 0.000103663 17 1 -0.000223281 -0.001028548 0.000354330 18 1 -0.000143006 -0.000702233 0.000382017 19 1 -0.002138050 -0.001053020 -0.001104441 20 1 -0.000050407 -0.000815572 -0.002127884 21 1 -0.002438268 0.007110285 0.003409865 22 6 -0.000178801 0.000014882 -0.000099216 23 9 -0.000262077 0.000092928 -0.000072863 24 9 -0.000261515 0.000030651 -0.000226486 25 9 -0.000080326 -0.000054016 -0.000165051 26 16 0.000099414 0.000131161 0.000053132 27 8 0.000146572 0.000338648 0.000169766 28 8 -0.000011629 0.000283377 0.000113673 29 8 0.000417543 -0.000164332 -0.000041086 ------------------------------------------------------------------- Cartesian Forces: Max 0.007110285 RMS 0.001237131 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: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14996 NET REACTION COORDINATE UP TO THIS POINT = 2.24806 # 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 0.921072 0.804825 -0.361312 2 6 0 0.822479 0.096319 0.805434 3 6 0 0.905841 -1.469106 0.708906 4 6 0 2.258727 -1.184302 0.358279 5 6 0 2.630073 -0.802753 -1.031901 6 6 0 1.522296 0.105973 -1.550213 7 1 0 3.585758 -0.275854 -1.020598 8 1 0 2.765208 -1.707498 -1.639281 9 1 0 1.908538 0.820034 -2.277820 10 1 0 0.712994 -0.444813 -2.047138 11 6 0 0.293606 0.631673 2.111724 12 1 0 0.934836 0.364505 2.953074 13 1 0 0.187805 1.717038 2.091418 14 1 0 -0.700743 0.207752 2.284432 15 6 0 0.490736 2.216623 -0.561690 16 1 0 -0.129061 2.264938 -1.463619 17 1 0 -0.075529 2.639233 0.264212 18 1 0 1.374835 2.834264 -0.761489 19 1 0 0.779424 -1.899876 1.697876 20 1 0 0.231360 -1.867015 -0.040459 21 1 0 3.048467 -1.355086 1.086104 22 6 0 -2.640623 -1.217214 -0.249058 23 9 0 -3.442636 -2.203561 -0.650290 24 9 0 -1.623878 -1.135988 -1.124744 25 9 0 -2.128359 -1.560826 0.940948 26 16 0 -3.538803 0.388936 -0.144901 27 8 0 -4.639764 0.093077 0.781794 28 8 0 -3.941320 0.632868 -1.536718 29 8 0 -2.513340 1.305835 0.377031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368576 0.000000 3 C 2.513237 1.570612 0.000000 4 C 2.502750 1.975537 1.426308 0.000000 5 C 2.440222 2.729749 2.539175 1.488649 0.000000 6 C 1.504443 2.457419 2.822145 2.418570 1.523680 7 H 2.950098 3.332960 3.405435 2.118393 1.091368 8 H 3.368354 3.606187 3.004672 2.126147 1.098059 9 H 2.155997 3.348096 3.894367 3.330017 2.169416 10 H 2.108767 2.905508 2.946547 2.953331 2.198640 11 C 2.557265 1.507549 2.599232 3.199069 4.171216 12 H 3.343535 2.167234 2.898148 3.299159 4.485125 13 H 2.717664 2.164092 3.546608 3.963617 4.697781 14 H 3.160181 2.126043 2.806288 3.795570 4.807653 15 C 1.489467 2.544557 3.920628 3.941881 3.730214 16 H 2.109452 3.279777 4.442293 4.573631 4.148485 17 H 2.179345 2.750591 4.247268 4.480738 4.565902 18 H 2.117702 3.202606 4.571762 4.264272 3.857025 19 H 3.402313 2.187031 1.086097 2.120120 3.475668 20 H 2.778017 2.218026 1.083883 2.176076 2.805251 21 H 3.359470 2.672148 2.178560 1.087467 2.228468 22 C 4.097184 3.851026 3.682194 4.936960 5.344610 23 F 5.308093 5.059624 4.614769 5.878916 6.243852 24 F 3.290343 3.350945 3.142088 4.156478 4.267993 25 F 4.073232 3.387025 3.044442 4.441599 5.206677 26 S 4.484449 4.473202 4.892460 6.028235 6.345228 27 O 5.721554 5.462295 5.761897 7.028531 7.546028 28 O 5.005398 5.335480 5.740739 6.733031 6.745299 29 O 3.548430 3.574094 4.416021 5.382728 5.734626 6 7 8 9 10 6 C 0.000000 7 H 2.164292 0.000000 8 H 2.200327 1.762293 0.000000 9 H 1.090174 2.365300 2.744091 0.000000 10 H 1.097847 3.055340 2.443829 1.755670 0.000000 11 C 3.898182 4.633931 5.064640 4.680981 4.316346 12 H 4.548796 4.819494 5.360334 5.340211 5.070141 13 H 4.199747 5.020194 5.682302 4.780772 4.698624 14 H 4.433595 5.434261 5.574632 5.291255 4.602933 15 C 2.548753 4.000275 4.661883 2.627875 3.056010 16 H 2.719487 4.522363 4.918119 2.627257 2.896947 17 H 3.501798 4.853194 5.530564 3.702423 3.933885 18 H 2.843836 3.824677 4.830244 2.577057 3.583751 19 H 3.889135 4.231201 3.888054 4.947623 4.018302 20 H 2.799741 3.839850 3.000343 3.878007 2.506270 21 H 3.378470 2.427266 2.762635 4.164921 4.012509 22 C 4.557819 6.344230 5.603223 5.381553 3.882839 23 F 5.549267 7.297363 6.305673 6.358148 4.723732 24 F 3.409090 5.281191 4.455945 4.199234 2.605667 25 F 4.723493 6.176565 5.534084 5.685552 4.271701 26 S 5.260198 7.208894 6.809461 5.865894 4.731957 27 O 6.588581 8.428757 7.996079 7.264293 6.078174 28 O 5.488980 7.599280 7.103896 5.899584 4.804640 29 O 4.630367 6.454000 6.403808 5.180467 4.398931 11 12 13 14 15 11 C 0.000000 12 H 1.091066 0.000000 13 H 1.090698 1.769139 0.000000 14 H 1.094654 1.773915 1.762020 0.000000 15 C 3.114172 3.997641 2.716677 3.681792 0.000000 16 H 3.953389 4.924500 3.610940 4.313551 1.095427 17 H 2.753154 3.664042 2.063606 3.222464 1.086908 18 H 3.778335 4.482330 3.285774 4.525950 1.096828 19 H 2.610754 2.593665 3.686049 2.641409 4.704737 20 H 3.298365 3.799447 4.170399 3.252475 4.124931 21 H 3.548009 3.303030 4.316478 4.234977 4.691942 22 C 4.195399 5.053651 4.699751 3.494600 4.657723 23 F 5.443049 6.224264 6.005678 4.684549 5.917542 24 F 4.156453 5.042529 4.665367 3.778928 4.003576 25 F 3.470401 4.139893 4.175235 2.640247 4.835980 26 S 4.454058 5.441644 4.544511 3.740196 4.444248 27 O 5.137795 5.988681 5.259067 4.217458 5.712830 28 O 5.589788 6.633789 5.602542 5.028245 4.806463 29 O 3.367878 4.405908 3.225585 2.851223 3.276463 16 17 18 19 20 16 H 0.000000 17 H 1.768718 0.000000 18 H 1.754657 1.787081 0.000000 19 H 5.307172 4.836305 5.367968 0.000000 20 H 4.385011 4.526949 4.891773 1.822982 0.000000 21 H 5.449985 5.137065 4.874966 2.412388 3.076898 22 C 4.461893 4.659971 5.727212 3.994158 2.951956 23 F 5.622168 5.968784 6.971376 4.840651 3.739440 24 F 3.730364 4.310322 4.988701 3.785045 2.269798 25 F 4.941215 4.723619 5.872604 3.023755 2.573944 26 S 4.109105 4.150358 5.523011 5.223176 4.394809 27 O 5.486830 5.251956 6.787579 5.846252 5.314688 28 O 4.147568 4.713087 5.805914 6.258020 5.089152 29 O 3.161117 2.780935 4.330154 4.781581 4.216000 21 22 23 24 25 21 H 0.000000 22 C 5.845289 0.000000 23 F 6.772695 1.333077 0.000000 24 F 5.173650 1.344320 2.161644 0.000000 25 F 5.182945 1.340373 2.161590 2.168427 0.000000 26 S 6.924529 1.843175 2.643049 2.636745 2.640074 27 O 7.829347 2.603091 2.959480 3.773733 3.011292 28 O 7.725819 2.602438 3.013265 2.944336 3.773321 29 O 6.206205 2.602684 3.772909 3.001495 2.946856 26 27 28 29 26 S 0.000000 27 O 1.469153 0.000000 28 O 1.469245 2.480866 0.000000 29 O 1.471288 2.481188 2.480816 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8169749 0.3115297 0.2910973 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1437.6393284233 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1437.6163089945 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -1273.80664924 A.U. after 11 cycles Convg = 0.8273D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.49D+01 4.02D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.10D+00 3.71D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.52D-01 4.98D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.10D-03 9.72D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.95D-05 8.65D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.24D-07 5.90D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 75 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.33D-09 4.41D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.46D-12 2.84D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.78D-14 2.07D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.81D-16 1.60D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 618 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 151.31 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 -0.000142270 -0.000528091 -0.000606719 2 6 0.001599602 -0.001201738 -0.000397234 3 6 -0.000744136 -0.001127535 -0.000953127 4 6 -0.001479114 0.003701919 0.001787499 5 6 -0.000239200 0.000167428 0.000524110 6 6 0.000020916 -0.000075728 -0.000657350 7 1 -0.000156633 0.000097824 -0.000592457 8 1 -0.001019967 -0.000758872 0.001813616 9 1 -0.000071974 0.000147209 -0.000488215 10 1 -0.000031116 0.000053538 -0.000710524 11 6 0.001897318 -0.000846264 -0.000146578 12 1 0.001449534 -0.001253598 0.000053241 13 1 0.002509101 -0.000779160 -0.000047604 14 1 0.001581707 -0.000160917 -0.000510915 15 6 -0.000171387 -0.000754677 0.000279636 16 1 0.000094284 -0.000642831 0.000084736 17 1 -0.000262175 -0.001076984 0.000372480 18 1 -0.000152893 -0.000732555 0.000407502 19 1 -0.002205512 -0.001010851 -0.001101324 20 1 0.000155534 -0.000888922 -0.002157915 21 1 -0.002558939 0.006986367 0.003340664 22 6 -0.000174548 0.000010275 -0.000105098 23 9 -0.000277827 0.000098966 -0.000073642 24 9 -0.000269177 0.000015564 -0.000244444 25 9 -0.000065538 -0.000067511 -0.000182452 26 16 0.000113735 0.000136361 0.000056129 27 8 0.000164963 0.000356091 0.000181560 28 8 -0.000008077 0.000296556 0.000121208 29 8 0.000443787 -0.000161865 -0.000046782 ------------------------------------------------------------------- Cartesian Forces: Max 0.006986367 RMS 0.001242742 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: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14996 NET REACTION COORDINATE UP TO THIS POINT = 2.39802 # 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 0.919955 0.800996 -0.365796 2 6 0 0.833047 0.088351 0.802837 3 6 0 0.899347 -1.477267 0.702217 4 6 0 2.248769 -1.158632 0.370235 5 6 0 2.628566 -0.801304 -1.028631 6 6 0 1.522278 0.105489 -1.554738 7 1 0 3.584485 -0.275101 -1.024184 8 1 0 2.758281 -1.712606 -1.626109 9 1 0 1.907978 0.821010 -2.281148 10 1 0 0.712904 -0.444658 -2.052254 11 6 0 0.306814 0.625942 2.110598 12 1 0 0.945118 0.355551 2.952976 13 1 0 0.205461 1.711722 2.091178 14 1 0 -0.689893 0.206793 2.281050 15 6 0 0.489150 2.211687 -0.559892 16 1 0 -0.128605 2.260905 -1.463159 17 1 0 -0.077523 2.631808 0.266773 18 1 0 1.373732 2.829177 -0.758593 19 1 0 0.764265 -1.906601 1.690445 20 1 0 0.233288 -1.873154 -0.055135 21 1 0 3.031537 -1.307998 1.109373 22 6 0 -2.641777 -1.217154 -0.249820 23 9 0 -3.444598 -2.202848 -0.650792 24 9 0 -1.625749 -1.135935 -1.126479 25 9 0 -2.128760 -1.561334 0.939639 26 16 0 -3.537983 0.389875 -0.144519 27 8 0 -4.638552 0.095583 0.783082 28 8 0 -3.941354 0.634948 -1.535857 29 8 0 -2.510183 1.304757 0.376702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371539 0.000000 3 C 2.516259 1.570249 0.000000 4 C 2.479442 1.935557 1.425721 0.000000 5 C 2.434352 2.714710 2.538298 1.492901 0.000000 6 C 1.503365 2.456317 2.826129 2.414811 1.524118 7 H 2.948081 3.322727 3.411104 2.123480 1.091187 8 H 3.359469 3.584655 2.988665 2.133513 1.097396 9 H 2.155264 3.347122 3.898702 3.326402 2.172544 10 H 2.106814 2.906902 2.947567 2.955858 2.201083 11 C 2.557169 1.508696 2.599639 3.159867 4.157201 12 H 3.348627 2.169575 2.902970 3.265396 4.474986 13 H 2.715998 2.165414 3.546878 3.921184 4.681874 14 H 3.154438 2.125674 2.802580 3.761826 4.793998 15 C 1.487721 2.546340 3.920403 3.914133 3.724907 16 H 2.105947 3.283214 4.440660 4.550436 4.143420 17 H 2.178757 2.754211 4.245985 4.448570 4.559304 18 H 2.115117 3.200395 4.572141 4.235866 3.850704 19 H 3.403447 2.184586 1.085896 2.122773 3.477165 20 H 2.778327 2.223360 1.083486 2.180286 2.798913 21 H 3.329078 2.622425 2.177306 1.086905 2.233872 22 C 4.095402 3.858346 3.676084 4.930044 5.343782 23 F 5.305999 5.065657 4.607273 5.877696 6.244231 24 F 3.288000 3.356607 3.136359 4.153620 4.268577 25 F 4.071784 3.393004 3.038564 4.432736 5.204218 26 S 4.482320 4.482667 4.888054 6.012432 6.342467 27 O 5.719661 5.471639 5.757493 7.012752 7.543058 28 O 5.002892 5.344451 5.736097 6.720695 6.744179 29 O 3.545550 3.583074 4.412541 5.358727 5.728630 6 7 8 9 10 6 C 0.000000 7 H 2.163108 0.000000 8 H 2.199607 1.763901 0.000000 9 H 1.090140 2.364760 2.751600 0.000000 10 H 1.097849 3.054776 2.443944 1.755708 0.000000 11 C 3.896525 4.624053 5.043954 4.678590 4.317457 12 H 4.551388 4.814747 5.341615 5.342266 5.074110 13 H 4.196033 5.007070 5.662255 4.775894 4.698458 14 H 4.429134 5.424675 5.553367 5.285815 4.601060 15 C 2.548164 3.997597 4.656807 2.628645 3.055058 16 H 2.716545 4.517860 4.914209 2.624895 2.894001 17 H 3.501365 4.850464 5.522566 3.703121 3.932850 18 H 2.841547 3.820277 4.826734 2.576107 3.581655 19 H 3.892853 4.240831 3.874696 4.951918 4.018422 20 H 2.797380 3.837102 2.978141 3.875337 2.501823 21 H 3.372432 2.434069 2.778712 4.158208 4.014637 22 C 4.559776 6.344561 5.594665 5.383371 3.885795 23 F 5.551162 7.298195 6.298198 6.360177 4.726537 24 F 3.410955 5.281859 4.449933 4.201205 2.608490 25 F 4.725495 6.176744 5.521695 5.687204 4.274745 26 S 5.260783 7.207326 6.801358 5.865966 4.733491 27 O 6.589486 8.427453 7.986670 7.264490 6.080220 28 O 5.489258 7.597911 7.099596 5.899556 4.805656 29 O 4.629196 6.450071 6.393157 5.178642 4.398701 11 12 13 14 15 11 C 0.000000 12 H 1.090938 0.000000 13 H 1.090673 1.768895 0.000000 14 H 1.094607 1.773942 1.761397 0.000000 15 C 3.111165 3.999174 2.712677 3.671606 0.000000 16 H 3.954039 4.928032 3.611995 4.307380 1.095415 17 H 2.751528 3.666447 2.062788 3.211387 1.086737 18 H 3.771580 4.480880 3.276394 4.513854 1.096933 19 H 2.607597 2.596925 3.683084 2.632456 4.701064 20 H 3.307761 3.810847 4.178369 3.261319 4.123853 21 H 3.488079 3.243364 4.250806 4.185267 4.651705 22 C 4.202709 5.059359 4.708009 3.498969 4.653580 23 F 5.449809 6.229137 6.013750 4.689400 5.913608 24 F 4.161451 5.047359 4.670738 3.780211 4.000049 25 F 3.476685 4.144478 4.181809 2.644994 4.830915 26 S 4.463601 5.449206 4.556203 3.745467 4.439520 27 O 5.147836 5.996114 5.271383 4.224711 5.707434 28 O 5.598539 6.641181 5.613457 5.032305 4.802914 29 O 3.376782 4.413307 3.237247 2.854036 3.270433 16 17 18 19 20 16 H 0.000000 17 H 1.769984 0.000000 18 H 1.753956 1.787868 0.000000 19 H 5.301937 4.830384 5.366268 0.000000 20 H 4.382230 4.527131 4.889518 1.824858 0.000000 21 H 5.416778 5.089038 4.832580 2.415884 3.083128 22 C 4.459273 4.653684 5.723282 3.980087 2.955375 23 F 5.619683 5.962635 6.967726 4.825317 3.740368 24 F 3.727373 4.305118 4.985413 3.773746 2.268763 25 F 4.937972 4.716224 5.867541 3.008740 2.581875 26 S 4.106510 4.143695 5.518353 5.210589 4.399065 27 O 5.483962 5.244235 6.782098 5.832879 5.321030 28 O 4.145609 4.708090 5.802492 6.245907 5.090260 29 O 3.157725 2.773263 4.324067 4.770823 4.220454 21 22 23 24 25 21 H 0.000000 22 C 5.834566 0.000000 23 F 6.770470 1.333001 0.000000 24 F 5.169038 1.344411 2.161665 0.000000 25 F 5.169299 1.340321 2.161583 2.168601 0.000000 26 S 6.900262 1.843045 2.643339 2.636091 2.639796 27 O 7.804279 2.603320 2.960457 3.773598 3.011468 28 O 7.706717 2.602513 3.013834 2.943746 3.773226 29 O 6.170410 2.601899 3.772554 2.999792 2.945651 26 27 28 29 26 S 0.000000 27 O 1.469117 0.000000 28 O 1.469214 2.480823 0.000000 29 O 1.471412 2.481370 2.480882 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8184281 0.3116621 0.2913947 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1438.2643678705 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1438.2413155264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00599 SCF Done: E(RwB97XD) = -1273.80837454 A.U. after 11 cycles Convg = 0.7299D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.41D+01 3.88D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.05D+00 3.71D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.52D-01 4.91D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.09D-03 9.54D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.94D-05 8.43D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.23D-07 5.91D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 75 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.32D-09 4.38D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.37D-12 2.87D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.76D-14 2.21D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.82D-16 1.54D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 618 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 150.50 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 -0.000271695 -0.000547166 -0.000661404 2 6 0.001435878 -0.001103439 -0.000512454 3 6 -0.000661836 -0.001063077 -0.000895500 4 6 -0.001551757 0.003671646 0.001822768 5 6 -0.000247825 0.000209288 0.000614766 6 6 -0.000030152 -0.000071411 -0.000651066 7 1 -0.000178885 0.000114098 -0.000463379 8 1 -0.000969348 -0.000701972 0.002015259 9 1 -0.000096884 0.000147805 -0.000486808 10 1 0.000011189 -0.000013153 -0.000775820 11 6 0.001902448 -0.000830697 -0.000183732 12 1 0.001539146 -0.001343888 -0.000074445 13 1 0.002613721 -0.000766054 -0.000018095 14 1 0.001592357 -0.000096364 -0.000465402 15 6 -0.000256281 -0.000707423 0.000244044 16 1 0.000038232 -0.000530448 0.000046720 17 1 -0.000317980 -0.001088272 0.000368420 18 1 -0.000174839 -0.000740469 0.000431127 19 1 -0.002225399 -0.000943469 -0.001087398 20 1 0.000398671 -0.000929542 -0.002147054 21 1 -0.002554322 0.006637061 0.003194786 22 6 -0.000165100 0.000007443 -0.000111439 23 9 -0.000291671 0.000107327 -0.000072283 24 9 -0.000272288 -0.000002860 -0.000261937 25 9 -0.000055551 -0.000080613 -0.000198994 26 16 0.000132464 0.000142105 0.000059042 27 8 0.000188978 0.000371364 0.000193360 28 8 -0.000001998 0.000307065 0.000129015 29 8 0.000470727 -0.000154883 -0.000052096 ------------------------------------------------------------------- Cartesian Forces: Max 0.006637061 RMS 0.001220778 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: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14996 NET REACTION COORDINATE UP TO THIS POINT = 2.54798 # 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 0.917780 0.797237 -0.370848 2 6 0 0.842609 0.080782 0.799563 3 6 0 0.893354 -1.485026 0.695814 4 6 0 2.238533 -1.132875 0.382496 5 6 0 2.626787 -0.799429 -1.024427 6 6 0 1.521981 0.104968 -1.559321 7 1 0 3.583084 -0.274192 -1.026883 8 1 0 2.751645 -1.717499 -1.611333 9 1 0 1.907242 0.821970 -2.284504 10 1 0 0.713149 -0.445018 -2.057916 11 6 0 0.320257 0.620244 2.109196 12 1 0 0.956246 0.345761 2.951906 13 1 0 0.224218 1.706466 2.091216 14 1 0 -0.678802 0.206333 2.278007 15 6 0 0.486965 2.206910 -0.558367 16 1 0 -0.128587 2.257640 -1.463000 17 1 0 -0.080008 2.624153 0.269324 18 1 0 1.372381 2.823937 -0.755458 19 1 0 0.748635 -1.913005 1.683016 20 1 0 0.236931 -1.879728 -0.070116 21 1 0 3.014222 -1.262500 1.131970 22 6 0 -2.642906 -1.217110 -0.250658 23 9 0 -3.446712 -2.202048 -0.651309 24 9 0 -1.627677 -1.136018 -1.128372 25 9 0 -2.129099 -1.561954 0.938196 26 16 0 -3.536994 0.390890 -0.144100 27 8 0 -4.637122 0.098257 0.784500 28 8 0 -3.941341 0.637162 -1.534915 29 8 0 -2.506769 1.303694 0.376324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374344 0.000000 3 C 2.519343 1.570061 0.000000 4 C 2.457081 1.896183 1.425372 0.000000 5 C 2.428418 2.699074 2.536546 1.497118 0.000000 6 C 1.502253 2.454886 2.829998 2.411712 1.524677 7 H 2.946555 3.312418 3.415912 2.128733 1.091046 8 H 3.350487 3.562394 2.971568 2.140193 1.096768 9 H 2.154466 3.345784 3.902884 3.323261 2.175885 10 H 2.105058 2.908335 2.949088 2.958979 2.203569 11 C 2.557143 1.509639 2.599663 3.120048 4.141878 12 H 3.353507 2.171569 2.906147 3.229937 4.462443 13 H 2.714679 2.166478 3.546902 3.878021 4.664663 14 H 3.148758 2.125148 2.799233 3.727906 4.779597 15 C 1.485915 2.547720 3.920270 3.886821 3.719426 16 H 2.102488 3.286506 4.439864 4.528212 4.138853 17 H 2.177848 2.757011 4.244370 4.416299 4.552081 18 H 2.112368 3.197444 4.571960 4.207317 3.843782 19 H 3.404758 2.182775 1.085669 2.125971 3.478183 20 H 2.778513 2.228628 1.083204 2.183817 2.790908 21 H 3.300916 2.575034 2.176656 1.086373 2.239328 22 C 4.092740 3.864751 3.670521 4.923051 5.342550 23 F 5.303127 5.070958 4.600548 5.876555 6.244514 24 F 3.284915 3.361524 3.131303 4.150941 4.269024 25 F 4.069748 3.398359 3.033132 4.423700 5.201133 26 S 4.479012 4.490834 4.883903 5.996322 6.339088 27 O 5.716672 5.479779 5.753331 6.996565 7.539392 28 O 4.999173 5.352151 5.731851 6.708230 6.742752 29 O 3.541511 3.590679 4.409067 5.334304 5.721768 6 7 8 9 10 6 C 0.000000 7 H 2.162266 0.000000 8 H 2.199127 1.765221 0.000000 9 H 1.090142 2.364662 2.759543 0.000000 10 H 1.097857 3.054298 2.444199 1.755694 0.000000 11 C 3.894570 4.613139 5.021855 4.675876 4.319025 12 H 4.552934 4.807846 5.320118 5.343329 5.077672 13 H 4.192303 4.992747 5.640948 4.770935 4.699280 14 H 4.424795 5.414506 5.531371 5.280449 4.600219 15 C 2.547810 3.995163 4.651721 2.629600 3.054920 16 H 2.714342 4.514075 4.911158 2.623093 2.892543 17 H 3.500944 4.847556 5.514079 3.703925 3.932551 18 H 2.839255 3.815663 4.822814 2.575253 3.580091 19 H 3.896541 4.250101 3.860441 4.956176 4.018808 20 H 2.794298 3.832739 2.953888 3.872031 2.497304 21 H 3.367461 2.441517 2.793150 4.152435 4.017286 22 C 4.561444 6.344648 5.585965 5.385000 3.889140 23 F 5.552902 7.299022 6.290951 6.362141 4.729709 24 F 3.412640 5.282525 4.444078 4.203095 2.611704 25 F 4.727220 6.176479 5.508716 5.688667 4.278155 26 S 5.260973 7.205356 6.793015 5.865737 4.735521 27 O 6.590000 8.425652 7.976895 7.264382 6.082753 28 O 5.489237 7.596422 7.095515 5.899319 4.807175 29 O 4.627580 6.445543 6.381951 5.176442 4.399022 11 12 13 14 15 11 C 0.000000 12 H 1.090863 0.000000 13 H 1.090608 1.768663 0.000000 14 H 1.094503 1.773968 1.760891 0.000000 15 C 3.108246 4.000764 2.709200 3.661466 0.000000 16 H 3.955138 4.931890 3.613961 4.301828 1.095372 17 H 2.749726 3.668942 2.062521 3.199877 1.086564 18 H 3.764236 4.478736 3.266584 4.501234 1.097054 19 H 2.604321 2.599079 3.679974 2.623583 4.697443 20 H 3.317560 3.821366 4.187160 3.271682 4.123290 21 H 3.428869 3.183384 4.185574 4.136338 4.613141 22 C 4.210120 5.064867 4.717210 3.504004 4.649160 23 F 5.456718 6.233822 6.022762 4.694946 5.909430 24 F 4.166623 5.051832 4.677070 3.782287 3.996472 25 F 3.483184 4.148947 4.189287 2.650527 4.825746 26 S 4.473068 5.456785 4.568818 3.750990 4.434162 27 O 5.157799 6.003721 5.284550 4.232085 5.701401 28 O 5.607232 6.648522 5.625311 5.036680 4.798713 29 O 3.385561 4.420829 3.249827 2.856932 3.263723 16 17 18 19 20 16 H 0.000000 17 H 1.771338 0.000000 18 H 1.753343 1.788721 0.000000 19 H 5.297284 4.824000 5.364125 0.000000 20 H 4.380815 4.527760 4.887065 1.826587 0.000000 21 H 5.385397 5.042269 4.791345 2.420680 3.088580 22 C 4.457068 4.646948 5.719039 3.965592 2.960594 23 F 5.617616 5.956045 6.963837 4.809736 3.743114 24 F 3.725072 4.299735 4.982033 3.762243 2.269311 25 F 4.935290 4.708466 5.862155 2.993217 2.591480 26 S 4.103839 4.136319 5.513206 5.197394 4.404962 27 O 5.480974 5.235728 6.776055 5.818839 5.329088 28 O 4.143454 4.702478 5.798722 6.233323 5.092969 29 O 3.154184 2.764820 4.317392 4.759438 4.226272 21 22 23 24 25 21 H 0.000000 22 C 5.823814 0.000000 23 F 6.768050 1.332940 0.000000 24 F 5.164530 1.344488 2.161689 0.000000 25 F 5.155674 1.340257 2.161562 2.168767 0.000000 26 S 6.876081 1.842936 2.643622 2.635476 2.639533 27 O 7.779168 2.603582 2.961423 3.773496 3.011661 28 O 7.687707 2.602609 3.014387 2.943211 3.773143 29 O 6.134956 2.601171 3.772234 2.998185 2.944532 26 27 28 29 26 S 0.000000 27 O 1.469086 0.000000 28 O 1.469188 2.480769 0.000000 29 O 1.471536 2.481550 2.480946 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8198822 0.3118385 0.2917191 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1438.9312657136 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1438.9081777860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00599 SCF Done: E(RwB97XD) = -1273.81004788 A.U. after 11 cycles Convg = 0.6639D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.33D+01 3.67D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 6.01D+00 3.73D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.51D-01 4.74D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.07D-03 9.42D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.95D-05 8.75D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.26D-07 6.03D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 75 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.34D-09 4.47D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.41D-12 2.85D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.74D-14 2.33D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.83D-16 1.68D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 618 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 149.74 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 -0.000434431 -0.000464541 -0.000723850 2 6 0.001183964 -0.000942131 -0.000521037 3 6 -0.000586343 -0.000992991 -0.000823576 4 6 -0.001430107 0.003414805 0.001673832 5 6 -0.000298496 0.000293873 0.000760700 6 6 -0.000061497 -0.000076724 -0.000617754 7 1 -0.000192453 0.000133661 -0.000313409 8 1 -0.000889602 -0.000643020 0.002169434 9 1 -0.000112896 0.000131021 -0.000469853 10 1 0.000063917 -0.000093533 -0.000820415 11 6 0.001849011 -0.000784740 -0.000222791 12 1 0.001606259 -0.001415877 -0.000217067 13 1 0.002695027 -0.000719379 0.000034430 14 1 0.001556959 -0.000011992 -0.000387710 15 6 -0.000351428 -0.000668870 0.000187825 16 1 -0.000030744 -0.000393329 -0.000005099 17 1 -0.000374699 -0.001072856 0.000343292 18 1 -0.000209599 -0.000734956 0.000448876 19 1 -0.002212367 -0.000860587 -0.001053514 20 1 0.000631334 -0.000948279 -0.002100062 21 1 -0.002479547 0.006149423 0.002994511 22 6 -0.000155911 0.000005667 -0.000119621 23 9 -0.000304281 0.000117422 -0.000072785 24 9 -0.000270949 -0.000023156 -0.000274716 25 9 -0.000042246 -0.000092988 -0.000210123 26 16 0.000151996 0.000149409 0.000062027 27 8 0.000215647 0.000383631 0.000205233 28 8 0.000005643 0.000315975 0.000135139 29 8 0.000477839 -0.000154939 -0.000061919 ------------------------------------------------------------------- Cartesian Forces: Max 0.006149423 RMS 0.001167464 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: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14995 NET REACTION COORDINATE UP TO THIS POINT = 2.69793 # 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 0.914307 0.793713 -0.376393 2 6 0 0.850720 0.073886 0.795710 3 6 0 0.887948 -1.492384 0.689603 4 6 0 2.228456 -1.107955 0.394670 5 6 0 2.624755 -0.797036 -1.019185 6 6 0 1.521360 0.104387 -1.563814 7 1 0 3.581556 -0.273046 -1.028538 8 1 0 2.745350 -1.722108 -1.594862 9 1 0 1.906392 0.822779 -2.287816 10 1 0 0.713852 -0.446026 -2.064130 11 6 0 0.333864 0.614677 2.107606 12 1 0 0.968409 0.334914 2.949663 13 1 0 0.244518 1.701403 2.091771 14 1 0 -0.667559 0.206603 2.275544 15 6 0 0.483933 2.202342 -0.557249 16 1 0 -0.129177 2.255308 -1.463302 17 1 0 -0.083130 2.616339 0.271760 18 1 0 1.370626 2.818504 -0.752057 19 1 0 0.732379 -1.919126 1.675442 20 1 0 0.242406 -1.886711 -0.085501 21 1 0 2.996759 -1.218583 1.154019 22 6 0 -2.644021 -1.217080 -0.251603 23 9 0 -3.449035 -2.201134 -0.651856 24 9 0 -1.629699 -1.136267 -1.130471 25 9 0 -2.129345 -1.562689 0.936582 26 16 0 -3.535828 0.391986 -0.143653 27 8 0 -4.635436 0.101148 0.786078 28 8 0 -3.941280 0.639550 -1.533892 29 8 0 -2.503077 1.302605 0.375874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376961 0.000000 3 C 2.522555 1.570302 0.000000 4 C 2.436773 1.858962 1.425389 0.000000 5 C 2.422663 2.683197 2.533764 1.500902 0.000000 6 C 1.501216 2.453170 2.833510 2.409443 1.525341 7 H 2.945757 3.302379 3.419696 2.133887 1.090928 8 H 3.341667 3.539781 2.953218 2.145367 1.096223 9 H 2.153744 3.344162 3.906691 3.320721 2.179283 10 H 2.103708 2.909936 2.950969 2.962747 2.206052 11 C 2.557190 1.510187 2.599509 3.080761 4.125280 12 H 3.357986 2.172901 2.907467 3.193364 4.447082 13 H 2.713734 2.167040 3.546880 3.835186 4.646049 14 H 3.143211 2.124310 2.796671 3.694950 4.764647 15 C 1.483970 2.548599 3.920315 3.861033 3.713862 16 H 2.099164 3.289671 4.440128 4.507996 4.134995 17 H 2.176454 2.758743 4.242546 4.385077 4.544261 18 H 2.109296 3.193558 4.571118 4.179466 3.836187 19 H 3.406263 2.181750 1.085445 2.129935 3.478676 20 H 2.778622 2.233947 1.083053 2.186645 2.781140 21 H 3.275378 2.530680 2.176633 1.085882 2.244750 22 C 4.089078 3.869971 3.665578 4.916361 5.340938 23 F 5.299410 5.075338 4.594699 5.875726 6.244785 24 F 3.281070 3.365579 3.126984 4.148760 4.269407 25 F 4.066983 3.402795 3.028200 4.414847 5.197375 26 S 4.474288 4.497265 4.880058 5.980517 6.335070 27 O 5.712323 5.486232 5.749472 6.980555 7.534990 28 O 4.994026 5.358198 5.728047 6.696176 6.741033 29 O 3.536014 3.596383 4.405615 5.310232 5.713961 6 7 8 9 10 6 C 0.000000 7 H 2.161802 0.000000 8 H 2.198909 1.766280 0.000000 9 H 1.090190 2.364908 2.767758 0.000000 10 H 1.097879 3.053866 2.444500 1.755577 0.000000 11 C 3.892283 4.601191 4.998409 4.672888 4.321210 12 H 4.553061 4.798357 5.295428 5.343127 5.080628 13 H 4.188566 4.977007 5.618349 4.765982 4.701408 14 H 4.420688 5.403888 5.508894 5.275334 4.600760 15 C 2.547713 3.993110 4.646714 2.630864 3.055717 16 H 2.713085 4.511223 4.909180 2.622117 2.892905 17 H 3.500517 4.844506 5.505152 3.704927 3.933147 18 H 2.836918 3.810818 4.818438 2.574591 3.579112 19 H 3.899985 4.258979 3.845226 4.960219 4.019299 20 H 2.790269 3.826638 2.927455 3.867864 2.492550 21 H 3.363579 2.449404 2.805902 4.147564 4.020570 22 C 4.562738 6.344497 5.577161 5.386413 3.892955 23 F 5.554451 7.299906 6.284038 6.364040 4.733345 24 F 3.414114 5.283249 4.438459 4.204907 2.615412 25 F 4.728506 6.175700 5.495113 5.689848 4.281936 26 S 5.260677 7.202947 6.784438 5.865217 4.738173 27 O 6.590003 8.423290 7.966752 7.263958 6.085883 28 O 5.488874 7.594820 7.091697 5.898919 4.809355 29 O 4.625388 6.440327 6.370140 5.173867 4.399997 11 12 13 14 15 11 C 0.000000 12 H 1.090860 0.000000 13 H 1.090508 1.768414 0.000000 14 H 1.094338 1.774061 1.760705 0.000000 15 C 3.105584 4.002553 2.706578 3.651524 0.000000 16 H 3.956951 4.936281 3.617320 4.297211 1.095282 17 H 2.747884 3.671757 2.063226 3.188031 1.086374 18 H 3.756248 4.475793 3.256285 4.488050 1.097192 19 H 2.601103 2.600009 3.676897 2.615086 4.693947 20 H 3.327915 3.830785 4.197032 3.283981 4.123255 21 H 3.370634 3.122801 4.120743 4.088545 4.576620 22 C 4.217700 5.070152 4.727854 3.509950 4.644348 23 F 5.463858 6.238292 6.033209 4.701434 5.904895 24 F 4.172112 5.055890 4.684858 3.785492 3.992785 25 F 3.489931 4.153249 4.198093 2.657072 4.820395 26 S 4.482440 5.464432 4.582871 3.756841 4.427971 27 O 5.167600 6.011558 5.299018 4.239538 5.694513 28 O 5.615868 6.655833 5.638605 5.041478 4.793606 29 O 3.394168 4.428547 3.263835 2.859912 3.256144 16 17 18 19 20 16 H 0.000000 17 H 1.772824 0.000000 18 H 1.752845 1.789547 0.000000 19 H 5.293382 4.817243 5.361460 0.000000 20 H 4.380950 4.528914 4.884283 1.828126 0.000000 21 H 5.356282 4.997071 4.751369 2.426945 3.093422 22 C 4.455349 4.639739 5.714349 3.950500 2.967736 23 F 5.616029 5.948986 6.959593 4.793753 3.747847 24 F 3.723590 4.294203 4.978489 3.750390 2.271542 25 F 4.933276 4.700347 5.856291 2.976982 2.602853 26 S 4.101063 4.128128 5.507398 5.183429 4.412584 27 O 5.477818 5.226299 6.769244 5.803957 5.338968 28 O 4.140989 4.696105 5.794433 6.220108 5.097358 29 O 3.150495 2.755519 4.309960 4.747274 4.233472 21 22 23 24 25 21 H 0.000000 22 C 5.813276 0.000000 23 F 6.765711 1.332896 0.000000 24 F 5.160405 1.344541 2.161712 0.000000 25 F 5.142239 1.340194 2.161557 2.168914 0.000000 26 S 6.852195 1.842842 2.643875 2.634900 2.639291 27 O 7.754190 2.603889 2.962382 3.773435 3.011893 28 O 7.669022 2.602734 3.014926 2.942734 3.773090 29 O 6.100008 2.600463 3.771903 2.996659 2.943464 26 27 28 29 26 S 0.000000 27 O 1.469055 0.000000 28 O 1.469164 2.480723 0.000000 29 O 1.471635 2.481676 2.480983 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8213026 0.3120614 0.2920668 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1439.6265402517 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1439.6034138980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00599 SCF Done: E(RwB97XD) = -1273.81162897 A.U. after 11 cycles Convg = 0.6076D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.25D+01 3.26D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.97D+00 3.74D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.51D-01 4.46D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.06D-03 9.34D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.99D-05 9.00D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.30D-07 6.18D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.36D-09 4.56D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.52D-12 2.89D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.77D-14 2.48D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.88D-16 1.86D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 617 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 149.05 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 -0.000569376 -0.000416994 -0.000739155 2 6 0.000921339 -0.000787404 -0.000572170 3 6 -0.000502591 -0.000891891 -0.000744350 4 6 -0.001334694 0.003084633 0.001580025 5 6 -0.000279077 0.000316849 0.000816597 6 6 -0.000098610 -0.000086945 -0.000562718 7 1 -0.000196302 0.000161084 -0.000147856 8 1 -0.000773927 -0.000548439 0.002227207 9 1 -0.000116903 0.000096431 -0.000424562 10 1 0.000124306 -0.000177642 -0.000833522 11 6 0.001739572 -0.000703851 -0.000228191 12 1 0.001631053 -0.001467941 -0.000363459 13 1 0.002709406 -0.000648791 0.000114285 14 1 0.001456022 0.000097873 -0.000267489 15 6 -0.000454222 -0.000590806 0.000114315 16 1 -0.000118080 -0.000231616 -0.000070653 17 1 -0.000443805 -0.001006357 0.000295144 18 1 -0.000257682 -0.000708722 0.000453200 19 1 -0.002145501 -0.000764183 -0.001017130 20 1 0.000853754 -0.000926030 -0.001999626 21 1 -0.002304072 0.005507033 0.002715689 22 6 -0.000143477 0.000003465 -0.000127198 23 9 -0.000313463 0.000126273 -0.000071255 24 9 -0.000269142 -0.000043486 -0.000286631 25 9 -0.000028021 -0.000098779 -0.000218249 26 16 0.000165617 0.000147850 0.000062955 27 8 0.000237081 0.000387832 0.000214512 28 8 0.000011323 0.000320306 0.000140100 29 8 0.000499471 -0.000149751 -0.000059817 ------------------------------------------------------------------- Cartesian Forces: Max 0.005507033 RMS 0.001090224 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: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14995 NET REACTION COORDINATE UP TO THIS POINT = 2.84788 # 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 0.909516 0.790368 -0.382445 2 6 0 0.857314 0.067664 0.791281 3 6 0 0.883054 -1.499332 0.683592 4 6 0 2.218549 -1.083957 0.406856 5 6 0 2.622632 -0.794254 -1.012981 6 6 0 1.520465 0.103634 -1.568155 7 1 0 3.579938 -0.271566 -1.028977 8 1 0 2.739629 -1.726349 -1.576968 9 1 0 1.905483 0.823333 -2.290982 10 1 0 0.715109 -0.447820 -2.070854 11 6 0 0.347513 0.609317 2.105880 12 1 0 0.981576 0.322866 2.946126 13 1 0 0.266367 1.696605 2.093063 14 1 0 -0.656361 0.207855 2.273920 15 6 0 0.479862 2.198017 -0.556656 16 1 0 -0.130548 2.254114 -1.464199 17 1 0 -0.087097 2.608530 0.273917 18 1 0 1.368298 2.812903 -0.748409 19 1 0 0.715439 -1.924975 1.667665 20 1 0 0.249919 -1.894072 -0.101339 21 1 0 2.979447 -1.176635 1.175405 22 6 0 -2.645137 -1.217059 -0.252671 23 9 0 -3.451618 -2.200078 -0.652422 24 9 0 -1.631864 -1.136702 -1.132829 25 9 0 -2.129516 -1.563508 0.934783 26 16 0 -3.534424 0.393185 -0.143140 27 8 0 -4.633437 0.104304 0.787863 28 8 0 -3.941155 0.642181 -1.532730 29 8 0 -2.498952 1.301430 0.375409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379369 0.000000 3 C 2.525839 1.570903 0.000000 4 C 2.418606 1.824000 1.425716 0.000000 5 C 2.417306 2.667323 2.530143 1.504376 0.000000 6 C 1.500257 2.451123 2.836576 2.407979 1.526169 7 H 2.945652 3.292583 3.422498 2.138920 1.090823 8 H 3.333176 3.517129 2.934031 2.149360 1.095706 9 H 2.153033 3.342161 3.910016 3.318749 2.182700 10 H 2.102767 2.911661 2.953110 2.967162 2.208564 11 C 2.557418 1.510448 2.599252 3.042143 4.107733 12 H 3.362014 2.173459 2.906746 3.155495 4.428945 13 H 2.713494 2.167326 3.546960 3.792866 4.626432 14 H 3.138083 2.123460 2.795252 3.663306 4.749709 15 C 1.482035 2.549080 3.920608 3.837022 3.708555 16 H 2.096301 3.292966 4.441706 4.490192 4.132330 17 H 2.174802 2.759633 4.240703 4.355242 4.536262 18 H 2.105958 3.188744 4.569624 4.152479 3.828177 19 H 3.407888 2.181464 1.085203 2.134546 3.478761 20 H 2.778544 2.239220 1.082957 2.188619 2.769559 21 H 3.252785 2.489836 2.177356 1.085460 2.250014 22 C 4.084380 3.873952 3.661201 4.910002 5.339122 23 F 5.294822 5.078762 4.589701 5.875252 6.245226 24 F 3.276475 3.368784 3.123412 4.147178 4.269938 25 F 4.063439 3.406239 3.023705 4.406170 5.193115 26 S 4.468067 4.501829 4.876394 5.964993 6.330559 27 O 5.706543 5.490874 5.745798 6.964685 7.530005 28 O 4.987397 5.362500 5.724610 6.684572 6.739198 29 O 3.528907 3.599951 4.401956 5.286386 5.705274 6 7 8 9 10 6 C 0.000000 7 H 2.161693 0.000000 8 H 2.198926 1.767147 0.000000 9 H 1.090268 2.365430 2.776057 0.000000 10 H 1.097910 3.053493 2.444840 1.755356 0.000000 11 C 3.889739 4.588231 4.974025 4.669633 4.324092 12 H 4.551615 4.786051 5.267676 5.341477 5.082820 13 H 4.185074 4.959898 5.594887 4.761214 4.705118 14 H 4.417123 5.393071 5.486641 5.270691 4.603032 15 C 2.548024 3.991541 4.642007 2.632497 3.057546 16 H 2.713157 4.509566 4.908637 2.622238 2.895447 17 H 3.500284 4.841449 5.496119 3.706212 3.934814 18 H 2.834657 3.805788 4.813717 2.574197 3.578803 19 H 3.903057 4.267435 3.829417 4.963898 4.019765 20 H 2.785079 3.818648 2.899011 3.862605 2.487375 21 H 3.360780 2.457446 2.816958 4.143562 4.024500 22 C 4.563658 6.344144 5.568558 5.387583 3.897278 23 F 5.555832 7.300941 6.277797 6.365880 4.737507 24 F 3.415424 5.284140 4.433384 4.206647 2.619682 25 F 4.729315 6.174410 5.481238 5.690675 4.286083 26 S 5.259888 7.200053 6.775841 5.864371 4.741509 27 O 6.589487 8.420316 7.956495 7.263179 6.089667 28 O 5.488223 7.593125 7.088354 5.898384 4.812325 29 O 4.622541 6.434247 6.357826 5.170810 4.401622 11 12 13 14 15 11 C 0.000000 12 H 1.090919 0.000000 13 H 1.090387 1.768162 0.000000 14 H 1.094154 1.774240 1.760827 0.000000 15 C 3.103318 4.004671 2.705181 3.641965 0.000000 16 H 3.959717 4.941407 3.622495 4.293854 1.095163 17 H 2.746239 3.675190 2.065390 3.176053 1.086193 18 H 3.747634 4.472072 3.245665 4.474371 1.097349 19 H 2.598083 2.599631 3.674026 2.607363 4.690646 20 H 3.338906 3.838904 4.208163 3.298681 4.123757 21 H 3.313984 3.061935 4.056896 4.042605 4.542712 22 C 4.225442 5.075107 4.740122 3.516996 4.639048 23 F 5.471227 6.242436 6.045266 4.709042 5.899910 24 F 4.178008 5.059475 4.694390 3.790169 3.988949 25 F 3.496900 4.157259 4.208350 2.664807 4.814801 26 S 4.491574 5.471998 4.598426 3.762947 4.420736 27 O 5.177071 6.019488 5.314795 4.246907 5.686580 28 O 5.624343 6.662987 5.653444 5.046691 4.787352 29 O 3.402339 4.436242 3.279251 2.862759 3.247453 16 17 18 19 20 16 H 0.000000 17 H 1.774414 0.000000 18 H 1.752467 1.790277 0.000000 19 H 5.290467 4.810329 5.358276 0.000000 20 H 4.382874 4.530764 4.881095 1.829492 0.000000 21 H 5.330067 4.954175 4.713096 2.434763 3.097599 22 C 4.454211 4.632061 5.709116 3.934755 2.977011 23 F 5.615008 5.941449 6.954911 4.777326 3.754824 24 F 3.723089 4.288590 4.974750 3.738177 2.275673 25 F 4.932061 4.691921 5.849856 2.959990 2.616205 26 S 4.098125 4.118951 5.500734 5.168579 4.422051 27 O 5.474438 5.215793 6.761469 5.788134 5.350827 28 O 4.138085 4.688738 5.789429 6.206181 5.103583 29 O 3.146602 2.745152 4.301529 4.734123 4.242029 21 22 23 24 25 21 H 0.000000 22 C 5.803187 0.000000 23 F 6.763652 1.332869 0.000000 24 F 5.156911 1.344566 2.161727 0.000000 25 F 5.129237 1.340126 2.161572 2.169064 0.000000 26 S 6.828866 1.842746 2.644094 2.634345 2.639002 27 O 7.729618 2.604236 2.963325 3.773406 3.012110 28 O 7.650936 2.602881 3.015464 2.942307 3.773026 29 O 6.065778 2.599739 3.771547 2.995182 2.942321 26 27 28 29 26 S 0.000000 27 O 1.469029 0.000000 28 O 1.469146 2.480669 0.000000 29 O 1.471736 2.481784 2.481039 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8226737 0.3123322 0.2924401 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1440.3425237230 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1440.3193560299 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00599 SCF Done: E(RwB97XD) = -1273.81308841 A.U. after 11 cycles Convg = 0.5650D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.19D+01 2.73D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.93D+00 3.76D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.51D-01 4.21D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.05D-03 9.32D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.02D-05 9.22D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.34D-07 6.23D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 76 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.38D-09 4.61D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.65D-12 2.93D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.84D-14 2.71D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.95D-16 2.06D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 616 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 148.43 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 -0.000659450 -0.000355362 -0.000737929 2 6 0.000621286 -0.000603388 -0.000557262 3 6 -0.000419903 -0.000775460 -0.000660252 4 6 -0.001157510 0.002659634 0.001404866 5 6 -0.000256366 0.000333321 0.000854693 6 6 -0.000119269 -0.000109694 -0.000475079 7 1 -0.000190152 0.000193690 0.000017044 8 1 -0.000626365 -0.000443581 0.002191476 9 1 -0.000108896 0.000052122 -0.000364782 10 1 0.000186071 -0.000263257 -0.000816014 11 6 0.001582296 -0.000610567 -0.000222716 12 1 0.001599730 -0.001492589 -0.000494870 13 1 0.002672934 -0.000560670 0.000199831 14 1 0.001336845 0.000231617 -0.000129132 15 6 -0.000554372 -0.000511817 0.000032013 16 1 -0.000207124 -0.000068550 -0.000140220 17 1 -0.000521441 -0.000921682 0.000230922 18 1 -0.000313793 -0.000667635 0.000441411 19 1 -0.002041267 -0.000661488 -0.000965102 20 1 0.001038486 -0.000881730 -0.001863029 21 1 -0.002067961 0.004778459 0.002402227 22 6 -0.000132943 0.000000989 -0.000131537 23 9 -0.000319739 0.000132500 -0.000067439 24 9 -0.000264956 -0.000063866 -0.000294966 25 9 -0.000027549 -0.000107157 -0.000230708 26 16 0.000182834 0.000151736 0.000067628 27 8 0.000257238 0.000386610 0.000222783 28 8 0.000019979 0.000324672 0.000145990 29 8 0.000491358 -0.000146857 -0.000059848 ------------------------------------------------------------------- Cartesian Forces: Max 0.004778459 RMS 0.000994377 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: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14994 NET REACTION COORDINATE UP TO THIS POINT = 2.99782 # 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 0.903467 0.787209 -0.388912 2 6 0 0.862001 0.062271 0.786386 3 6 0 0.878676 -1.505730 0.677755 4 6 0 2.209090 -1.061416 0.418840 5 6 0 2.620594 -0.791132 -1.005883 6 6 0 1.519370 0.102596 -1.572189 7 1 0 3.578290 -0.269604 -1.028039 8 1 0 2.734780 -1.730107 -1.557949 9 1 0 1.904595 0.823496 -2.293869 10 1 0 0.717055 -0.450558 -2.077978 11 6 0 0.361136 0.604330 2.104108 12 1 0 0.995717 0.309411 2.941166 13 1 0 0.290072 1.692231 2.095299 14 1 0 -0.645237 0.210542 2.273493 15 6 0 0.474567 2.193925 -0.556709 16 1 0 -0.132860 2.254170 -1.465821 17 1 0 -0.092186 2.600655 0.275658 18 1 0 1.365178 2.807182 -0.744532 19 1 0 0.697797 -1.930513 1.659592 20 1 0 0.259518 -1.901728 -0.117579 21 1 0 2.962547 -1.136975 1.196080 22 6 0 -2.646311 -1.217065 -0.253918 23 9 0 -3.454562 -2.198860 -0.653071 24 9 0 -1.634228 -1.137360 -1.135501 25 9 0 -2.129725 -1.564561 0.932700 26 16 0 -3.532793 0.394508 -0.142552 27 8 0 -4.631093 0.107730 0.789902 28 8 0 -3.940964 0.645112 -1.531414 29 8 0 -2.494492 1.300241 0.374933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381514 0.000000 3 C 2.529024 1.571848 0.000000 4 C 2.403024 1.792319 1.426342 0.000000 5 C 2.412538 2.652013 2.525780 1.507391 0.000000 6 C 1.499392 2.448804 2.838917 2.407246 1.527137 7 H 2.946187 3.283368 3.424275 2.143627 1.090717 8 H 3.325242 3.495115 2.914420 2.152022 1.095213 9 H 2.152309 3.339826 3.912589 3.317288 2.185998 10 H 2.102323 2.913518 2.955262 2.972107 2.211072 11 C 2.557874 1.510326 2.598978 3.004957 4.089561 12 H 3.365445 2.173024 2.903698 3.116659 4.408017 13 H 2.714153 2.167286 3.547230 3.751761 4.606056 14 H 3.133597 2.122555 2.795403 3.633840 4.735326 15 C 1.480189 2.549109 3.921052 3.815430 3.703748 16 H 2.094201 3.296453 4.444656 4.475464 4.131212 17 H 2.172917 2.759477 4.238709 4.327486 4.528327 18 H 2.102364 3.182992 4.567362 4.126945 3.819979 19 H 3.409498 2.181888 1.084971 2.139813 3.478519 20 H 2.778250 2.244422 1.082925 2.189680 2.756299 21 H 3.233341 2.453229 2.178798 1.085131 2.255035 22 C 4.078757 3.876491 3.657440 4.904257 5.337336 23 F 5.289500 5.081090 4.585682 5.875349 6.246095 24 F 3.271278 3.371042 3.120622 4.146424 4.270853 25 F 4.059278 3.408580 3.019757 4.398013 5.188625 26 S 4.460416 4.504167 4.872870 5.950134 6.325761 27 O 5.699355 5.493283 5.742245 6.949294 7.524610 28 O 4.979359 5.364735 5.721493 6.673746 6.737434 29 O 3.520340 3.601099 4.398118 5.263367 5.696017 6 7 8 9 10 6 C 0.000000 7 H 2.161894 0.000000 8 H 2.199142 1.767876 0.000000 9 H 1.090375 2.366104 2.784183 0.000000 10 H 1.097958 3.053160 2.445177 1.755014 0.000000 11 C 3.886954 4.574297 4.949187 4.666102 4.327738 12 H 4.548336 4.770695 5.236985 5.338158 5.083996 13 H 4.181936 4.941297 5.570927 4.756699 4.710637 14 H 4.414346 5.382271 5.465399 5.266702 4.607406 15 C 2.548817 3.990516 4.637787 2.634536 3.060449 16 H 2.714857 4.509293 4.909818 2.623683 2.900455 17 H 3.500279 4.838431 5.487199 3.707816 3.937560 18 H 2.832593 3.800639 4.808789 2.574185 3.579248 19 H 3.905499 4.275420 3.813402 4.966969 4.019959 20 H 2.778567 3.808807 2.868979 3.856081 2.481612 21 H 3.358960 2.465396 2.826370 4.140345 4.029003 22 C 4.564235 6.343706 5.560562 5.388510 3.902173 23 F 5.557111 7.302304 6.272678 6.367686 4.742289 24 F 3.416631 5.285348 4.429226 4.208330 2.624593 25 F 4.729670 6.172751 5.467554 5.691160 4.290611 26 S 5.258653 7.196710 6.767556 5.863223 4.745652 27 O 6.588452 8.416725 7.946454 7.262037 6.094186 28 O 5.487370 7.591395 7.085755 5.897772 4.816260 29 O 4.619170 6.427397 6.345419 5.167375 4.404101 11 12 13 14 15 11 C 0.000000 12 H 1.091025 0.000000 13 H 1.090255 1.767941 0.000000 14 H 1.093868 1.774343 1.761238 0.000000 15 C 3.101552 4.007257 2.705343 3.632879 0.000000 16 H 3.963634 4.947454 3.629906 4.292017 1.095026 17 H 2.744821 3.679438 2.069408 3.163835 1.086036 18 H 3.738370 4.467631 3.234751 4.460133 1.097520 19 H 2.595450 2.597777 3.671560 2.600909 4.687516 20 H 3.350603 3.845392 4.220699 3.316246 4.124736 21 H 3.259448 3.000963 3.994386 3.999091 4.511896 22 C 4.233497 5.079670 4.754489 3.525643 4.633186 23 F 5.479002 6.246194 6.059407 4.718294 5.894396 24 F 4.184499 5.062506 4.706122 3.796865 3.984906 25 F 3.504379 4.161020 4.220634 2.674401 4.809043 26 S 4.500465 5.479412 4.615881 3.769495 4.412297 27 O 5.186144 6.027403 5.332219 4.254251 5.677441 28 O 5.632650 6.669894 5.670200 5.052522 4.779727 29 O 3.410125 4.443968 3.296530 2.865610 3.237583 16 17 18 19 20 16 H 0.000000 17 H 1.776079 0.000000 18 H 1.752198 1.790908 0.000000 19 H 5.288644 4.803210 5.354527 0.000000 20 H 4.386707 4.533187 4.877437 1.830643 0.000000 21 H 5.307271 4.914107 4.676958 2.444103 3.101115 22 C 4.453719 4.623742 5.703272 3.918365 2.988510 23 F 5.614601 5.933250 6.949729 4.760516 3.764231 24 F 3.723667 4.282759 4.970786 3.725584 2.281819 25 F 4.931843 4.683193 5.842910 2.942308 2.631587 26 S 4.094988 4.108499 5.493041 5.152799 4.433390 27 O 5.470794 5.203921 6.752540 5.771296 5.364655 28 O 4.134613 4.680037 5.783500 6.191483 5.111690 29 O 3.142557 2.733497 4.291984 4.720046 4.252029 21 22 23 24 25 21 H 0.000000 22 C 5.793807 0.000000 23 F 6.762119 1.332860 0.000000 24 F 5.154281 1.344564 2.161744 0.000000 25 F 5.116975 1.340028 2.161527 2.169211 0.000000 26 S 6.806381 1.842667 2.644297 2.633841 2.638696 27 O 7.705689 2.604612 2.964247 3.773411 3.012273 28 O 7.633710 2.603043 3.016000 2.941936 3.772944 29 O 6.032710 2.599103 3.771238 2.993888 2.941301 26 27 28 29 26 S 0.000000 27 O 1.469004 0.000000 28 O 1.469131 2.480639 0.000000 29 O 1.471806 2.481802 2.481055 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8239585 0.3126432 0.2928286 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1441.0583093838 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1441.0350984190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00599 SCF Done: E(RwB97XD) = -1273.81440573 A.U. after 11 cycles Convg = 0.5223D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.14D+01 3.19D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.90D+00 4.04D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.50D-01 4.72D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.05D-03 9.33D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.04D-05 9.35D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.36D-07 6.21D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 76 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.39D-09 4.63D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.68D-12 2.92D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.89D-14 2.83D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.99D-16 2.18D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 616 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 147.89 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 -0.000711080 -0.000312948 -0.000697086 2 6 0.000310063 -0.000417388 -0.000532056 3 6 -0.000347716 -0.000622478 -0.000571235 4 6 -0.000984972 0.002177304 0.001242793 5 6 -0.000192629 0.000317057 0.000832260 6 6 -0.000120074 -0.000135085 -0.000388844 7 1 -0.000169039 0.000230137 0.000166693 8 1 -0.000448517 -0.000334537 0.002053185 9 1 -0.000089567 -0.000001275 -0.000290191 10 1 0.000243811 -0.000343362 -0.000759675 11 6 0.001395424 -0.000487232 -0.000199843 12 1 0.001525999 -0.001493614 -0.000612273 13 1 0.002597906 -0.000458978 0.000285422 14 1 0.001190428 0.000396047 0.000033554 15 6 -0.000630157 -0.000430619 -0.000047829 16 1 -0.000287177 0.000071070 -0.000203744 17 1 -0.000580774 -0.000845618 0.000160104 18 1 -0.000375214 -0.000605763 0.000416526 19 1 -0.001885422 -0.000549211 -0.000902856 20 1 0.001177827 -0.000799581 -0.001693897 21 1 -0.001794924 0.004005672 0.002064101 22 6 -0.000128931 -0.000004019 -0.000135363 23 9 -0.000331138 0.000138766 -0.000075341 24 9 -0.000258088 -0.000080477 -0.000297842 25 9 -0.000060685 -0.000135241 -0.000232973 26 16 0.000185341 0.000150000 0.000068009 27 8 0.000266726 0.000374414 0.000226871 28 8 0.000023546 0.000324409 0.000148099 29 8 0.000479031 -0.000127451 -0.000056566 ------------------------------------------------------------------- Cartesian Forces: Max 0.004005672 RMS 0.000888521 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: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14993 NET REACTION COORDINATE UP TO THIS POINT = 3.14775 # 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 0.896279 0.784181 -0.395708 2 6 0 0.864308 0.057815 0.781110 3 6 0 0.874720 -1.511264 0.672131 4 6 0 2.200260 -1.040843 0.430482 5 6 0 2.618890 -0.787818 -0.998054 6 6 0 1.518205 0.101128 -1.575827 7 1 0 3.576727 -0.267033 -1.025581 8 1 0 2.731252 -1.733293 -1.538359 9 1 0 1.903836 0.823125 -2.296367 10 1 0 0.719796 -0.454427 -2.085302 11 6 0 0.374478 0.599944 2.102389 12 1 0 1.010759 0.294332 2.934522 13 1 0 0.315874 1.688491 2.098685 14 1 0 -0.634557 0.215231 2.274662 15 6 0 0.468019 2.190030 -0.557510 16 1 0 -0.136219 2.255451 -1.468226 17 1 0 -0.098486 2.592508 0.276909 18 1 0 1.361077 2.801486 -0.740487 19 1 0 0.679608 -1.935618 1.651192 20 1 0 0.271485 -1.909481 -0.134266 21 1 0 2.946264 -1.100050 1.215949 22 6 0 -2.647660 -1.217124 -0.255338 23 9 0 -3.458023 -2.197412 -0.653961 24 9 0 -1.636801 -1.138289 -1.138376 25 9 0 -2.130377 -1.565985 0.930443 26 16 0 -3.530937 0.395990 -0.141870 27 8 0 -4.628382 0.111451 0.792243 28 8 0 -3.940746 0.648400 -1.529911 29 8 0 -2.489651 1.299073 0.374426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383303 0.000000 3 C 2.531760 1.572894 0.000000 4 C 2.390328 1.764868 1.427146 0.000000 5 C 2.408608 2.638006 2.520916 1.509962 0.000000 6 C 1.498678 2.446346 2.840281 2.407191 1.528252 7 H 2.947303 3.275191 3.425080 2.147920 1.090608 8 H 3.318200 3.474692 2.895216 2.153549 1.094750 9 H 2.151557 3.337242 3.914133 3.316316 2.189077 10 H 2.102385 2.915406 2.957084 2.977386 2.213553 11 C 2.558653 1.509839 2.598668 2.970005 4.071365 12 H 3.368009 2.171307 2.897775 3.076983 4.384323 13 H 2.715997 2.166999 3.547647 3.712557 4.585387 14 H 3.130181 2.121809 2.797643 3.607618 4.722467 15 C 1.478512 2.548585 3.921351 3.796751 3.699716 16 H 2.093080 3.300025 4.448738 4.464278 4.131970 17 H 2.170718 2.757871 4.236068 4.302215 4.520648 18 H 2.098674 3.176439 4.564192 4.103522 3.812026 19 H 3.410872 2.182873 1.084761 2.145492 3.478040 20 H 2.777504 2.249357 1.082934 2.189439 2.741271 21 H 3.217173 2.421627 2.180855 1.084890 2.259750 22 C 4.072398 3.877320 3.654296 4.899362 5.335961 23 F 5.283609 5.082127 4.582792 5.876209 6.247738 24 F 3.265568 3.372037 3.118458 4.146546 4.272403 25 F 4.054947 3.409863 3.016675 4.390916 5.184610 26 S 4.451446 4.503824 4.869295 5.936219 6.320983 27 O 5.690841 5.492963 5.738621 6.934624 7.519096 28 O 4.970076 5.364526 5.718553 6.663980 6.736053 29 O 3.510376 3.599327 4.393816 5.241528 5.686476 6 7 8 9 10 6 C 0.000000 7 H 2.162365 0.000000 8 H 2.199542 1.768527 0.000000 9 H 1.090491 2.366835 2.791857 0.000000 10 H 1.098027 3.052897 2.445526 1.754605 0.000000 11 C 3.884095 4.559631 4.924776 4.662382 4.332170 12 H 4.542915 4.752024 5.203655 5.332862 5.083693 13 H 4.179397 4.921206 5.547138 4.752575 4.718156 14 H 4.412898 5.372066 5.446517 5.263771 4.614325 15 C 2.550171 3.990026 4.634301 2.636972 3.064423 16 H 2.718420 4.510524 4.912981 2.626633 2.908089 17 H 3.500470 4.835353 5.478610 3.709684 3.941248 18 H 2.830975 3.795549 4.803978 2.574736 3.580606 19 H 3.907074 4.282825 3.797817 4.969167 4.019568 20 H 2.770371 3.796933 2.837776 3.847907 2.474815 21 H 3.358004 2.473026 2.834332 4.137828 4.033887 22 C 4.564637 6.343417 5.553851 5.389298 3.907715 23 F 5.558414 7.304257 6.269345 6.369511 4.747726 24 F 3.417833 5.287029 4.426500 4.210012 2.630187 25 F 4.729990 6.171251 5.455127 5.691663 4.295785 26 S 5.257092 7.193013 6.760106 5.861831 4.750670 27 O 6.586987 8.412583 7.937191 7.260570 6.099467 28 O 5.486507 7.589780 7.084355 5.897213 4.821341 29 O 4.615352 6.419786 6.333390 5.163565 4.407446 11 12 13 14 15 11 C 0.000000 12 H 1.091191 0.000000 13 H 1.090130 1.767815 0.000000 14 H 1.093542 1.774469 1.762039 0.000000 15 C 3.100352 4.010302 2.707408 3.624459 0.000000 16 H 3.968728 4.954365 3.639873 4.291858 1.094891 17 H 2.743425 3.684419 2.075526 3.151164 1.085896 18 H 3.728554 4.462537 3.223679 4.445492 1.097685 19 H 2.593406 2.594085 3.669703 2.596516 4.684453 20 H 3.363100 3.849776 4.234789 3.337401 4.125984 21 H 3.207778 2.940064 3.933718 3.958929 4.484582 22 C 4.241925 5.083674 4.771432 3.536259 4.626820 23 F 5.487324 6.249481 6.076150 4.729655 5.888357 24 F 4.191568 5.064630 4.720401 3.805960 3.980625 25 F 3.512691 4.164595 4.235628 2.686472 4.803469 26 S 4.508943 5.486487 4.635580 3.776416 4.402612 27 O 5.194585 6.035124 5.351590 4.261335 5.667066 28 O 5.640665 6.676371 5.689227 5.058981 4.770681 29 O 3.417290 4.451569 3.315974 2.868272 3.226472 16 17 18 19 20 16 H 0.000000 17 H 1.777786 0.000000 18 H 1.752042 1.791393 0.000000 19 H 5.287854 4.795624 5.350204 0.000000 20 H 4.392303 4.535840 4.873184 1.831695 0.000000 21 H 5.288277 4.877220 4.643538 2.454657 3.103659 22 C 4.453898 4.614637 5.696891 3.901513 3.002569 23 F 5.614748 5.924216 6.944076 4.743654 3.776535 24 F 3.725321 4.276481 4.966630 3.712569 2.290093 25 F 4.932915 4.674265 5.835843 2.924401 2.649629 26 S 4.091568 4.096559 5.484210 5.136162 4.446759 27 O 5.466808 5.190489 6.742342 5.753524 5.380639 28 O 4.130478 4.669809 5.776530 6.176101 5.121861 29 O 3.138259 2.720323 4.281166 4.705057 4.263503 21 22 23 24 25 21 H 0.000000 22 C 5.785359 0.000000 23 F 6.761335 1.332873 0.000000 24 F 5.152551 1.344547 2.161770 0.000000 25 F 5.105966 1.339912 2.161407 2.169459 0.000000 26 S 6.784979 1.842604 2.644482 2.633398 2.638327 27 O 7.682612 2.604957 2.965146 3.773420 3.012129 28 O 7.617593 2.603226 3.016447 2.941720 3.772834 29 O 6.001094 2.598619 3.771038 2.992767 2.940543 26 27 28 29 26 S 0.000000 27 O 1.468985 0.000000 28 O 1.469119 2.480636 0.000000 29 O 1.471869 2.481771 2.481038 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8251266 0.3129827 0.2932224 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1441.7503767456 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1441.7271217765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00598 SCF Done: E(RwB97XD) = -1273.81557008 A.U. after 11 cycles Convg = 0.4750D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.10D+01 3.29D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.87D+00 4.27D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.50D-01 4.96D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.06D-03 9.46D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.04D-05 9.64D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.36D-07 5.87D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.39D-09 4.38D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 14 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.58D-12 3.02D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.86D-14 2.63D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.98D-16 2.07D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 618 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 147.43 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 -0.000701883 -0.000248517 -0.000640871 2 6 0.000022408 -0.000290084 -0.000456903 3 6 -0.000245354 -0.000456598 -0.000500903 4 6 -0.000749361 0.001663584 0.001010148 5 6 -0.000145267 0.000306199 0.000799124 6 6 -0.000105841 -0.000164797 -0.000300862 7 1 -0.000135736 0.000264771 0.000293417 8 1 -0.000250842 -0.000232966 0.001833496 9 1 -0.000058870 -0.000058578 -0.000214832 10 1 0.000291431 -0.000413888 -0.000672252 11 6 0.001188487 -0.000357019 -0.000141873 12 1 0.001395015 -0.001451653 -0.000708670 13 1 0.002478356 -0.000357622 0.000359061 14 1 0.000953831 0.000527439 0.000178652 15 6 -0.000665595 -0.000356662 -0.000117126 16 1 -0.000347310 0.000168584 -0.000248159 17 1 -0.000683521 -0.000764579 0.000082208 18 1 -0.000428014 -0.000523977 0.000377719 19 1 -0.001694750 -0.000435548 -0.000839665 20 1 0.001173425 -0.000694665 -0.001481957 21 1 -0.001518424 0.003241376 0.001724092 22 6 -0.000134859 -0.000005962 -0.000142919 23 9 -0.000342902 0.000150448 -0.000094491 24 9 -0.000229287 -0.000100190 -0.000263336 25 9 -0.000021152 -0.000128254 -0.000225031 26 16 0.000181500 0.000147816 0.000066260 27 8 0.000269838 0.000360076 0.000225664 28 8 0.000023150 0.000320987 0.000148290 29 8 0.000481527 -0.000109720 -0.000048283 ------------------------------------------------------------------- Cartesian Forces: Max 0.003241376 RMS 0.000775277 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: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14992 NET REACTION COORDINATE UP TO THIS POINT = 3.29767 # 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 0.888124 0.781257 -0.402590 2 6 0 0.864037 0.054123 0.775660 3 6 0 0.871130 -1.515892 0.666531 4 6 0 2.192292 -1.022835 0.441342 5 6 0 2.617712 -0.784295 -0.989667 6 6 0 1.517071 0.099161 -1.578960 7 1 0 3.575350 -0.263615 -1.021418 8 1 0 2.729574 -1.735740 -1.518664 9 1 0 1.903340 0.822064 -2.298413 10 1 0 0.723447 -0.459622 -2.092580 11 6 0 0.387347 0.596191 2.100911 12 1 0 1.026378 0.277546 2.926268 13 1 0 0.344084 1.685389 2.103334 14 1 0 -0.624661 0.222339 2.277679 15 6 0 0.460025 2.186287 -0.559036 16 1 0 -0.140597 2.257681 -1.471546 17 1 0 -0.107174 2.583940 0.277196 18 1 0 1.355645 2.796031 -0.736159 19 1 0 0.661107 -1.940271 1.642291 20 1 0 0.284307 -1.916940 -0.150731 21 1 0 2.930647 -1.066230 1.234828 22 6 0 -2.648984 -1.217170 -0.257008 23 9 0 -3.461969 -2.195565 -0.655068 24 9 0 -1.639383 -1.139526 -1.141531 25 9 0 -2.130657 -1.567648 0.927727 26 16 0 -3.528652 0.397718 -0.141065 27 8 0 -4.625118 0.115615 0.794919 28 8 0 -3.940413 0.652181 -1.528148 29 8 0 -2.484011 1.297826 0.373898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384767 0.000000 3 C 2.533812 1.573819 0.000000 4 C 2.380720 1.742375 1.428035 0.000000 5 C 2.405637 2.625777 2.515706 1.511844 0.000000 6 C 1.498224 2.443914 2.840398 2.407576 1.529435 7 H 2.948879 3.268281 3.424933 2.151495 1.090497 8 H 3.312376 3.456554 2.877016 2.153725 1.094348 9 H 2.150923 3.334638 3.914382 3.315630 2.191696 10 H 2.103084 2.917276 2.958075 2.982529 2.215868 11 C 2.559794 1.509092 2.598536 2.938238 4.053634 12 H 3.369590 2.168268 2.889106 3.037302 4.358256 13 H 2.719024 2.166586 3.548293 3.675945 4.564579 14 H 3.128059 2.121456 2.802613 3.585779 4.711884 15 C 1.477109 2.547697 3.921370 3.781530 3.696676 16 H 2.093027 3.303770 4.453629 4.456826 4.134501 17 H 2.168500 2.755302 4.232881 4.280574 4.513862 18 H 2.095031 3.169438 4.560150 4.082919 3.804710 19 H 3.411714 2.183995 1.084581 2.151393 3.477325 20 H 2.776382 2.253748 1.083106 2.188694 2.726074 21 H 3.204099 2.395183 2.183293 1.084745 2.264022 22 C 4.065223 3.876068 3.651487 4.895243 5.335003 23 F 5.277171 5.081576 4.580866 5.877762 6.250293 24 F 3.259407 3.371577 3.116635 4.147389 4.274589 25 F 4.049709 3.409026 3.013574 4.384208 5.180449 26 S 4.441104 4.500462 4.865408 5.923375 6.316255 27 O 5.680928 5.489533 5.734722 6.920850 7.513533 28 O 4.959669 5.361711 5.715602 6.655422 6.735164 29 O 3.498724 3.594111 4.388578 5.220903 5.676453 6 7 8 9 10 6 C 0.000000 7 H 2.163093 0.000000 8 H 2.200151 1.769108 0.000000 9 H 1.090598 2.367495 2.798756 0.000000 10 H 1.098127 3.052729 2.445895 1.754204 0.000000 11 C 3.881335 4.544399 4.901557 4.658680 4.337403 12 H 4.535381 4.730151 5.168328 5.325678 5.081734 13 H 4.177476 4.899364 5.523908 4.748893 4.727651 14 H 4.413145 5.362861 5.431131 5.262231 4.624027 15 C 2.552192 3.990121 4.631850 2.640018 3.069525 16 H 2.723712 4.513071 4.918080 2.631042 2.918217 17 H 3.501087 4.832799 5.471004 3.712160 3.945762 18 H 2.830102 3.790765 4.799682 2.576267 3.583131 19 H 3.907482 4.289443 3.783124 4.970189 4.018142 20 H 2.761197 3.784513 2.807740 3.838743 2.467265 21 H 3.357638 2.480015 2.840844 4.135795 4.038731 22 C 4.564679 6.343178 5.548836 5.389755 3.913629 23 F 5.559693 7.306880 6.268369 6.371280 4.753698 24 F 3.418902 5.289148 4.425550 4.211543 2.636234 25 F 4.729445 6.169131 5.443798 5.691383 4.300685 26 S 5.255092 7.188826 6.753874 5.860098 4.756447 27 O 6.584987 8.407768 7.929166 7.258687 6.105382 28 O 5.485667 7.588290 7.084560 5.896746 4.827658 29 O 4.610760 6.410994 6.321850 5.159112 4.411340 11 12 13 14 15 11 C 0.000000 12 H 1.091380 0.000000 13 H 1.090059 1.767701 0.000000 14 H 1.093239 1.774724 1.763342 0.000000 15 C 3.099839 4.013900 2.711560 3.616709 0.000000 16 H 3.975138 4.962211 3.652698 4.293439 1.094769 17 H 2.742559 3.690797 2.084661 3.137974 1.085875 18 H 3.718314 4.456967 3.212399 4.430431 1.097860 19 H 2.592087 2.588577 3.668579 2.594957 4.681319 20 H 3.375846 3.851540 4.249842 3.361535 4.127234 21 H 3.159450 2.879747 3.875051 3.922775 4.461030 22 C 4.250572 5.086817 4.791087 3.548902 4.619597 23 F 5.496049 6.252000 6.095624 4.743162 5.881487 24 F 4.199259 5.065704 4.737450 3.817766 3.975908 25 F 3.521208 4.167226 4.253074 2.700824 4.797304 26 S 4.516735 5.492838 4.657629 3.783417 4.391266 27 O 5.202054 6.042208 5.372997 4.267742 5.655046 28 O 5.648248 6.682155 5.710700 5.065896 4.759886 29 O 3.423384 4.458519 3.337555 2.870233 3.213576 16 17 18 19 20 16 H 0.000000 17 H 1.779230 0.000000 18 H 1.751958 1.792124 0.000000 19 H 5.287864 4.787716 5.345275 0.000000 20 H 4.399154 4.538094 4.868530 1.832335 0.000000 21 H 5.273081 4.844498 4.613294 2.465925 3.105897 22 C 4.454401 4.603760 5.689676 3.884187 3.017477 23 F 5.615118 5.913327 6.937724 4.726816 3.790326 24 F 3.727771 4.269033 4.962169 3.699069 2.299270 25 F 4.934571 4.664050 5.827908 2.905752 2.667795 26 S 4.087610 4.081792 5.473792 5.118655 4.460537 27 O 5.462255 5.174213 6.730405 5.734883 5.397035 28 O 4.125462 4.656682 5.768152 6.160071 5.132828 29 O 3.133460 2.704218 4.268465 4.688908 4.274756 21 22 23 24 25 21 H 0.000000 22 C 5.777598 0.000000 23 F 6.761113 1.332912 0.000000 24 F 5.151469 1.344508 2.161871 0.000000 25 F 5.095344 1.339811 2.161461 2.169439 0.000000 26 S 6.764523 1.842585 2.644572 2.633132 2.638062 27 O 7.660278 2.605374 2.965963 3.773570 3.012200 28 O 7.602529 2.603471 3.016759 2.941840 3.772821 29 O 5.970635 2.598166 3.770804 2.991756 2.939818 26 27 28 29 26 S 0.000000 27 O 1.468975 0.000000 28 O 1.469115 2.480598 0.000000 29 O 1.471957 2.481778 2.481078 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8262010 0.3133698 0.2936397 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1442.4334471774 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1442.4101467935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00597 SCF Done: E(RwB97XD) = -1273.81657246 A.U. after 11 cycles Convg = 0.4231D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.07D+01 3.29D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.84D+00 4.37D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.50D-01 5.05D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.06D-03 9.51D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.06D-05 9.82D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.37D-07 5.73D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 76 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.39D-09 4.31D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.59D-12 3.03D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.84D-14 2.45D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.95D-16 1.99D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 618 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 147.07 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 -0.000666302 -0.000219129 -0.000546225 2 6 -0.000155673 -0.000203747 -0.000393624 3 6 -0.000216570 -0.000319514 -0.000418606 4 6 -0.000584503 0.001214952 0.000806403 5 6 -0.000071251 0.000262441 0.000691006 6 6 -0.000088027 -0.000180269 -0.000226722 7 1 -0.000099012 0.000303364 0.000386362 8 1 -0.000043849 -0.000127616 0.001531695 9 1 -0.000030142 -0.000103727 -0.000146648 10 1 0.000320983 -0.000454256 -0.000553493 11 6 0.000974111 -0.000239647 -0.000084564 12 1 0.001184869 -0.001350728 -0.000713525 13 1 0.002302942 -0.000284124 0.000397301 14 1 0.000780042 0.000679618 0.000308542 15 6 -0.000688127 -0.000294372 -0.000157325 16 1 -0.000367006 0.000196695 -0.000287837 17 1 -0.000795426 -0.000692882 -0.000024914 18 1 -0.000491585 -0.000416708 0.000355941 19 1 -0.001438534 -0.000332052 -0.000755537 20 1 0.001034428 -0.000533385 -0.001195041 21 1 -0.001240222 0.002478298 0.001344346 22 6 -0.000103916 -0.000004003 -0.000139875 23 9 -0.000323229 0.000163890 -0.000094216 24 9 -0.000190053 -0.000105625 -0.000262980 25 9 -0.000006540 -0.000142356 -0.000230784 26 16 0.000200187 0.000148013 0.000071134 27 8 0.000287515 0.000344544 0.000224530 28 8 0.000036356 0.000317740 0.000154338 29 8 0.000478532 -0.000105413 -0.000039680 ------------------------------------------------------------------- Cartesian Forces: Max 0.002478298 RMS 0.000658574 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: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14990 NET REACTION COORDINATE UP TO THIS POINT = 3.44757 # 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 0.879192 0.778236 -0.409458 2 6 0 0.861827 0.051013 0.770271 3 6 0 0.867534 -1.519657 0.661111 4 6 0 2.184872 -1.007380 0.451245 5 6 0 2.617177 -0.780640 -0.981083 6 6 0 1.516037 0.096680 -1.581663 7 1 0 3.574126 -0.259036 -1.015412 8 1 0 2.730381 -1.737211 -1.499730 9 1 0 1.903033 0.820363 -2.300062 10 1 0 0.727969 -0.466187 -2.099588 11 6 0 0.399790 0.593173 2.099775 12 1 0 1.041790 0.259234 2.917052 13 1 0 0.374987 1.682905 2.109096 14 1 0 -0.615711 0.232493 2.282463 15 6 0 0.450378 2.182406 -0.561291 16 1 0 -0.145822 2.260229 -1.476049 17 1 0 -0.118948 2.574554 0.276149 18 1 0 1.348352 2.791066 -0.731214 19 1 0 0.642810 -1.944513 1.633183 20 1 0 0.296912 -1.923591 -0.166395 21 1 0 2.915766 -1.036338 1.252126 22 6 0 -2.650098 -1.217148 -0.258978 23 9 0 -3.466269 -2.193218 -0.656392 24 9 0 -1.641903 -1.141022 -1.145206 25 9 0 -2.130487 -1.569588 0.924515 26 16 0 -3.525675 0.399759 -0.140039 27 8 0 -4.620958 0.120289 0.798103 28 8 0 -3.939762 0.656641 -1.525980 29 8 0 -2.477300 1.296487 0.373452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385971 0.000000 3 C 2.535066 1.574468 0.000000 4 C 2.373612 1.724071 1.428933 0.000000 5 C 2.403630 2.615366 2.510816 1.513229 0.000000 6 C 1.498050 2.441653 2.839566 2.408112 1.530652 7 H 2.950556 3.262109 3.424256 2.154327 1.090413 8 H 3.308031 3.441241 2.861251 2.153262 1.094001 9 H 2.150444 3.332109 3.913629 3.315081 2.193836 10 H 2.104280 2.919161 2.958163 2.987006 2.217890 11 C 2.561313 1.508309 2.598574 2.909628 4.036812 12 H 3.370678 2.164350 2.878209 2.998525 4.331124 13 H 2.723190 2.166227 3.549037 3.641674 4.543751 14 H 3.127141 2.121976 2.810485 3.568460 4.704119 15 C 1.476018 2.546602 3.920912 3.769407 3.694710 16 H 2.093938 3.307861 4.458910 4.452400 4.138362 17 H 2.166356 2.752151 4.228936 4.262452 4.508252 18 H 2.091680 3.162129 4.555446 4.065239 3.798609 19 H 3.411981 2.185110 1.084402 2.157116 3.476652 20 H 2.774527 2.257329 1.083300 2.187537 2.711768 21 H 3.193927 2.373432 2.185898 1.084645 2.267545 22 C 4.057103 3.873138 3.648535 4.891355 5.334431 23 F 5.270061 5.079798 4.579448 5.879495 6.253728 24 F 3.252813 3.370261 3.115031 4.148581 4.277450 25 F 4.043504 3.406476 3.009984 4.377486 5.176297 26 S 4.429298 4.494492 4.860687 5.911007 6.311523 27 O 5.669457 5.483293 5.729899 6.907335 7.507848 28 O 4.948103 5.356754 5.712244 6.647520 6.734697 29 O 3.485336 3.585866 4.381932 5.200933 5.665943 6 7 8 9 10 6 C 0.000000 7 H 2.164002 0.000000 8 H 2.201023 1.769597 0.000000 9 H 1.090679 2.368117 2.804679 0.000000 10 H 1.098234 3.052696 2.446423 1.753903 0.000000 11 C 3.878852 4.528471 4.880448 4.655096 4.343339 12 H 4.526562 4.705911 5.132747 5.317413 5.078523 13 H 4.176099 4.875261 5.501700 4.745479 4.738798 14 H 4.415231 5.354653 5.420429 5.262053 4.636378 15 C 2.554806 3.990571 4.630602 2.643613 3.075460 16 H 2.730178 4.516292 4.924696 2.636289 2.930129 17 H 3.502071 4.830751 5.464773 3.715165 3.950633 18 H 2.830388 3.786549 4.796448 2.579268 3.587063 19 H 3.906946 4.295171 3.770420 4.970222 4.015753 20 H 2.751499 3.772493 2.781059 3.829026 2.459079 21 H 3.357578 2.485833 2.845752 4.134127 4.042958 22 C 4.564244 6.342801 5.546123 5.389664 3.919582 23 F 5.560857 7.310069 6.270377 6.372811 4.759946 24 F 3.419794 5.291664 4.426963 4.212754 2.642450 25 F 4.728056 6.166317 5.434436 5.690258 4.305050 26 S 5.252523 7.183833 6.749343 5.857770 4.762686 27 O 6.582291 8.401912 7.922912 7.256114 6.111595 28 O 5.484743 7.586676 7.086750 5.896123 4.835027 29 O 4.605296 6.400652 6.311265 5.153803 4.415506 11 12 13 14 15 11 C 0.000000 12 H 1.091614 0.000000 13 H 1.090055 1.767558 0.000000 14 H 1.093027 1.775029 1.765003 0.000000 15 C 3.099919 4.018362 2.717748 3.609106 0.000000 16 H 3.982874 4.971292 3.668489 4.296385 1.094666 17 H 2.742367 3.698971 2.097309 3.123672 1.085918 18 H 3.707426 4.451292 3.200441 4.414306 1.098043 19 H 2.591643 2.581473 3.668294 2.597074 4.678055 20 H 3.388246 3.850613 4.265064 3.387992 4.127797 21 H 3.115115 2.821749 3.818931 3.891382 4.441501 22 C 4.259436 5.088901 4.813442 3.563581 4.610999 23 F 5.505165 6.253528 6.117802 4.758847 5.873266 24 F 4.207831 5.066050 4.757403 3.832561 3.970361 25 F 3.530024 4.168709 4.273095 2.717731 4.790192 26 S 4.523655 5.497935 4.681905 3.790038 4.377703 27 O 5.208252 6.047807 5.396289 4.272929 5.640810 28 O 5.655249 6.686878 5.734462 5.072816 4.746780 29 O 3.428191 4.464280 3.361148 2.870875 3.198421 16 17 18 19 20 16 H 0.000000 17 H 1.780371 0.000000 18 H 1.751892 1.792938 0.000000 19 H 5.288583 4.779517 5.339838 0.000000 20 H 4.406309 4.538953 4.863388 1.832639 0.000000 21 H 5.261522 4.816696 4.586877 2.477159 3.107703 22 C 4.454752 4.590217 5.681232 3.866855 3.031913 23 F 5.615193 5.899647 6.930315 4.710470 3.804514 24 F 3.730446 4.259712 4.957251 3.685777 2.308569 25 F 4.936507 4.651944 5.818854 2.886858 2.684710 26 S 4.082851 4.063094 5.461134 5.100606 4.473345 27 O 5.456918 5.154023 6.715991 5.715594 5.412315 28 O 4.119220 4.639470 5.757741 6.143800 5.143489 29 O 3.128137 2.684166 4.253195 4.671839 4.284459 21 22 23 24 25 21 H 0.000000 22 C 5.770179 0.000000 23 F 6.761004 1.332961 0.000000 24 F 5.150777 1.344489 2.162028 0.000000 25 F 5.084914 1.339726 2.161595 2.169361 0.000000 26 S 6.744824 1.842599 2.644556 2.633051 2.637831 27 O 7.638464 2.605849 2.966678 3.773874 3.012327 28 O 7.588301 2.603769 3.016964 2.942233 3.772863 29 O 5.941321 2.597728 3.770501 2.990929 2.939105 26 27 28 29 26 S 0.000000 27 O 1.468965 0.000000 28 O 1.469112 2.480537 0.000000 29 O 1.472034 2.481742 2.481137 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8271713 0.3138222 0.2941060 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1443.1281561132 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1443.1048093383 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00596 SCF Done: E(RwB97XD) = -1273.81741389 A.U. after 11 cycles Convg = 0.3727D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.04D+01 3.25D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.82D+00 4.37D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.50D-01 5.07D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.05D-03 9.48D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.12D-05 9.92D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.42D-07 5.83D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.42D-09 4.46D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.67D-12 3.03D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.84D-14 2.44D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.96D-16 2.06D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 619 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.80 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 -0.000581698 -0.000206637 -0.000443527 2 6 -0.000235328 -0.000125977 -0.000314572 3 6 -0.000216333 -0.000217264 -0.000326123 4 6 -0.000468134 0.000842056 0.000601430 5 6 -0.000010559 0.000219686 0.000566897 6 6 -0.000069356 -0.000183689 -0.000164264 7 1 -0.000075072 0.000340220 0.000442445 8 1 0.000140695 -0.000029842 0.001195469 9 1 -0.000019290 -0.000125047 -0.000099212 10 1 0.000332584 -0.000455079 -0.000431534 11 6 0.000767872 -0.000123187 -0.000021582 12 1 0.000921715 -0.001215846 -0.000661848 13 1 0.002081670 -0.000239079 0.000390694 14 1 0.000592076 0.000776120 0.000348482 15 6 -0.000684414 -0.000258484 -0.000182000 16 1 -0.000347980 0.000156746 -0.000318927 17 1 -0.000828709 -0.000647725 -0.000116680 18 1 -0.000546975 -0.000311317 0.000345307 19 1 -0.001146082 -0.000245502 -0.000638629 20 1 0.000870788 -0.000367149 -0.000914818 21 1 -0.000996272 0.001791593 0.001014667 22 6 -0.000065905 0.000003610 -0.000132651 23 9 -0.000283041 0.000171493 -0.000088246 24 9 -0.000162327 -0.000104512 -0.000256069 25 9 -0.000000148 -0.000126588 -0.000224071 26 16 0.000219482 0.000149241 0.000077976 27 8 0.000306336 0.000318119 0.000222951 28 8 0.000057939 0.000312077 0.000158820 29 8 0.000446465 -0.000098035 -0.000030384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081670 RMS 0.000547921 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: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14987 NET REACTION COORDINATE UP TO THIS POINT = 3.59745 # 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 0.869954 0.774989 -0.416144 2 6 0 0.858268 0.048410 0.765185 3 6 0 0.863852 -1.522600 0.656083 4 6 0 2.177960 -0.994501 0.460052 5 6 0 2.617390 -0.776843 -0.972572 6 6 0 1.515217 0.093738 -1.583942 7 1 0 3.572987 -0.252934 -1.007544 8 1 0 2.734133 -1.737391 -1.482415 9 1 0 1.902744 0.818143 -2.301412 10 1 0 0.733314 -0.473949 -2.106102 11 6 0 0.411688 0.591014 2.098981 12 1 0 1.055971 0.239512 2.907407 13 1 0 0.408378 1.680993 2.115719 14 1 0 -0.607910 0.246070 2.288304 15 6 0 0.439279 2.178090 -0.564294 16 1 0 -0.151616 2.262218 -1.481836 17 1 0 -0.133454 2.564041 0.273727 18 1 0 1.339029 2.786754 -0.725611 19 1 0 0.625521 -1.948392 1.624292 20 1 0 0.309225 -1.929198 -0.181050 21 1 0 2.901531 -1.010864 1.267798 22 6 0 -2.651164 -1.217010 -0.261237 23 9 0 -3.470959 -2.190348 -0.658057 24 9 0 -1.644450 -1.142767 -1.149281 25 9 0 -2.130568 -1.571785 0.920965 26 16 0 -3.522040 0.402155 -0.138748 27 8 0 -4.615857 0.125388 0.801878 28 8 0 -3.938730 0.661919 -1.523363 29 8 0 -2.469692 1.295148 0.373217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386936 0.000000 3 C 2.535473 1.574804 0.000000 4 C 2.368479 1.709491 1.429755 0.000000 5 C 2.402359 2.606790 2.506705 1.514228 0.000000 6 C 1.498071 2.439679 2.838052 2.408611 1.531819 7 H 2.951739 3.256237 3.423320 2.156353 1.090353 8 H 3.305170 3.429236 2.849081 2.152764 1.093718 9 H 2.150059 3.329781 3.912181 3.314681 2.195568 10 H 2.105819 2.921089 2.957427 2.990505 2.219544 11 C 2.563144 1.507602 2.598801 2.884383 4.021268 12 H 3.371547 2.159797 2.865381 2.961621 4.304097 13 H 2.728411 2.166026 3.549788 3.609836 4.523078 14 H 3.126959 2.123355 2.821067 3.555642 4.699173 15 C 1.475169 2.545310 3.919782 3.760004 3.693574 16 H 2.095509 3.312086 4.463936 4.450177 4.142781 17 H 2.164130 2.748352 4.223914 4.247420 4.503544 18 H 2.088780 3.154700 4.550319 4.050616 3.793998 19 H 3.411734 2.186196 1.084218 2.162275 3.476173 20 H 2.771698 2.260032 1.083386 2.185599 2.698528 21 H 3.186257 2.355760 2.188197 1.084563 2.270410 22 C 4.048497 3.869230 3.645572 4.887761 5.334548 23 F 5.262630 5.077387 4.578585 5.881370 6.258188 24 F 3.246152 3.368632 3.113710 4.150031 4.281169 25 F 4.037120 3.403298 3.006515 4.371397 5.173057 26 S 4.416511 4.486572 4.855150 5.899086 6.306972 27 O 5.656827 5.474789 5.724014 6.893980 7.502171 28 O 4.935804 5.350236 5.708493 6.640147 6.734695 29 O 3.470864 3.575376 4.374041 5.181767 5.655325 6 7 8 9 10 6 C 0.000000 7 H 2.164909 0.000000 8 H 2.202067 1.769969 0.000000 9 H 1.090736 2.368757 2.809398 0.000000 10 H 1.098314 3.052772 2.447151 1.753630 0.000000 11 C 3.876723 4.511824 4.862264 4.651698 4.349748 12 H 4.517120 4.680248 5.098521 5.308827 5.074289 13 H 4.175159 4.848669 5.480971 4.742224 4.751118 14 H 4.418728 5.347103 5.414950 5.262713 4.650603 15 C 2.557704 3.990799 4.630366 2.647408 3.081711 16 H 2.736980 4.519249 4.931979 2.641487 2.942689 17 H 3.503062 4.828530 5.459799 3.718280 3.955282 18 H 2.831979 3.782824 4.794471 2.583864 3.592330 19 H 3.905717 4.299849 3.760638 4.969525 4.012660 20 H 2.741312 3.760997 2.758717 3.818786 2.450188 21 H 3.357742 2.490480 2.849480 4.133050 4.046312 22 C 4.563588 6.342434 5.546485 5.389086 3.925602 23 F 5.562038 7.313883 6.275979 6.374036 4.766421 24 F 3.420727 5.294671 4.431314 4.213688 2.648883 25 F 4.726550 6.163526 5.428534 5.688856 4.309315 26 S 5.249539 7.177977 6.747058 5.854780 4.769285 27 O 6.578998 8.394898 7.918983 7.252757 6.117939 28 O 5.483797 7.584781 7.091224 5.895132 4.843322 29 O 4.599278 6.388821 6.302338 5.147755 4.419952 11 12 13 14 15 11 C 0.000000 12 H 1.091882 0.000000 13 H 1.090112 1.767488 0.000000 14 H 1.092890 1.775339 1.766813 0.000000 15 C 3.100420 4.023816 2.725899 3.600919 0.000000 16 H 3.991552 4.981472 3.686980 4.299653 1.094586 17 H 2.742547 3.708697 2.113359 3.107509 1.085937 18 H 3.695884 4.446053 3.187785 4.396513 1.098201 19 H 2.592226 2.572663 3.668935 2.603445 4.674660 20 H 3.400075 3.847012 4.280007 3.416231 4.127179 21 H 3.075093 2.767282 3.765749 3.864904 4.425909 22 C 4.268564 5.089657 4.838299 3.579895 4.601020 23 F 5.514724 6.253787 6.142505 4.776424 5.863617 24 F 4.217215 5.065539 4.779953 3.849711 3.963865 25 F 3.539560 4.169026 4.295841 2.737280 4.782434 26 S 4.529604 5.501245 4.708103 3.795669 4.362004 27 O 5.213012 6.051108 5.421165 4.276409 5.624448 28 O 5.661495 6.690081 5.760102 5.078986 4.731336 29 O 3.431678 4.468421 3.386514 2.869557 3.181293 16 17 18 19 20 16 H 0.000000 17 H 1.781413 0.000000 18 H 1.751867 1.793456 0.000000 19 H 5.289727 4.770966 5.334112 0.000000 20 H 4.412753 4.537839 4.857700 1.832941 0.000000 21 H 5.253119 4.793668 4.564755 2.487221 3.108465 22 C 4.454507 4.573991 5.671632 3.850559 3.045906 23 F 5.614445 5.883144 6.921856 4.695616 3.819100 24 F 3.732703 4.248351 4.951947 3.673487 2.317928 25 F 4.938551 4.638151 5.809146 2.869238 2.700883 26 S 4.077190 4.040595 5.446165 5.082877 4.485040 27 O 5.450766 5.130099 6.699012 5.696400 5.426224 28 O 4.111558 4.618195 5.745091 6.128118 5.153718 29 O 3.122487 2.660451 4.235407 4.654684 4.292551 21 22 23 24 25 21 H 0.000000 22 C 5.763060 0.000000 23 F 6.760823 1.333011 0.000000 24 F 5.150302 1.344473 2.162144 0.000000 25 F 5.075130 1.339585 2.161615 2.169398 0.000000 26 S 6.725865 1.842586 2.644497 2.633117 2.637352 27 O 7.617039 2.606198 2.967294 3.774189 3.011850 28 O 7.574823 2.604066 3.017116 2.942881 3.772747 29 O 5.913375 2.597384 3.770245 2.990394 2.938425 26 27 28 29 26 S 0.000000 27 O 1.468950 0.000000 28 O 1.469104 2.480547 0.000000 29 O 1.472067 2.481555 2.481142 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8280340 0.3143158 0.2946075 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1443.8267041296 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1443.8033121440 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00596 SCF Done: E(RwB97XD) = -1273.81811105 A.U. after 10 cycles Convg = 0.8995D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.02D+01 3.07D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.81D+00 4.30D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.51D-01 5.06D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.05D-03 9.45D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.16D-05 1.01D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.45D-07 5.69D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 76 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.44D-09 4.50D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.72D-12 3.13D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.84D-14 2.51D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.95D-16 2.15D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 618 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.60 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 -0.000473633 -0.000179068 -0.000349273 2 6 -0.000254859 -0.000073851 -0.000223015 3 6 -0.000161395 -0.000146535 -0.000266920 4 6 -0.000327891 0.000535968 0.000418357 5 6 0.000024135 0.000200908 0.000461172 6 6 -0.000045812 -0.000178555 -0.000101418 7 1 -0.000058435 0.000372472 0.000461311 8 1 0.000279044 0.000053459 0.000885759 9 1 -0.000018634 -0.000127713 -0.000068726 10 1 0.000329636 -0.000427730 -0.000316844 11 6 0.000593917 -0.000029647 0.000028032 12 1 0.000631344 -0.001055304 -0.000574701 13 1 0.001851851 -0.000233792 0.000372496 14 1 0.000497471 0.000859815 0.000322148 15 6 -0.000639188 -0.000237958 -0.000194305 16 1 -0.000304600 0.000076646 -0.000324415 17 1 -0.000821363 -0.000575646 -0.000199033 18 1 -0.000562718 -0.000223768 0.000318356 19 1 -0.000889756 -0.000181873 -0.000512827 20 1 0.000654851 -0.000241474 -0.000670664 21 1 -0.000779028 0.001234626 0.000752237 22 6 -0.000060285 0.000008380 -0.000134268 23 9 -0.000260822 0.000172740 -0.000101123 24 9 -0.000176630 -0.000104402 -0.000223394 25 9 -0.000004234 -0.000137874 -0.000202852 26 16 0.000211663 0.000143071 0.000080456 27 8 0.000297107 0.000283668 0.000211623 28 8 0.000068315 0.000305335 0.000156755 29 8 0.000399949 -0.000091899 -0.000004925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001851851 RMS 0.000452697 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: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14986 NET REACTION COORDINATE UP TO THIS POINT = 3.74731 # 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 0.860975 0.771595 -0.422274 2 6 0 0.854380 0.046272 0.760759 3 6 0 0.860319 -1.524968 0.651426 4 6 0 2.171905 -0.984472 0.467575 5 6 0 2.618531 -0.772747 -0.964338 6 6 0 1.514783 0.090533 -1.585621 7 1 0 3.571995 -0.244945 -0.997952 8 1 0 2.741073 -1.735930 -1.467328 9 1 0 1.902379 0.815588 -2.302467 10 1 0 0.739486 -0.482620 -2.111727 11 6 0 0.423289 0.589767 2.098595 12 1 0 1.067764 0.218661 2.898350 13 1 0 0.444450 1.679477 2.123214 14 1 0 -0.601053 0.263489 2.294260 15 6 0 0.427007 2.173262 -0.568072 16 1 0 -0.157511 2.262731 -1.489088 17 1 0 -0.150949 2.552834 0.269278 18 1 0 1.327798 2.783175 -0.719562 19 1 0 0.609673 -1.951863 1.615868 20 1 0 0.319632 -1.933512 -0.193922 21 1 0 2.888430 -0.990410 1.281652 22 6 0 -2.652545 -1.216895 -0.263826 23 9 0 -3.476515 -2.186974 -0.660143 24 9 0 -1.647692 -1.144781 -1.154013 25 9 0 -2.130696 -1.574655 0.916797 26 16 0 -3.517981 0.404841 -0.137042 27 8 0 -4.610223 0.130805 0.806168 28 8 0 -3.937304 0.668150 -1.520186 29 8 0 -2.461401 1.293592 0.373618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387698 0.000000 3 C 2.535160 1.575050 0.000000 4 C 2.365194 1.698311 1.430452 0.000000 5 C 2.401631 2.599804 2.503565 1.514819 0.000000 6 C 1.498228 2.437947 2.835938 2.408954 1.532810 7 H 2.952015 3.250123 3.422294 2.157527 1.090320 8 H 3.303724 3.420559 2.840926 2.152322 1.093497 9 H 2.149787 3.327687 3.910189 3.314512 2.196878 10 H 2.107621 2.923029 2.955690 2.992737 2.220695 11 C 2.565037 1.506995 2.599499 2.862885 4.007130 12 H 3.372691 2.155121 2.851656 2.928365 4.278799 13 H 2.734457 2.166031 3.550715 3.580764 4.502556 14 H 3.126541 2.125346 2.834270 3.547320 4.696591 15 C 1.474535 2.544116 3.918142 3.753467 3.693071 16 H 2.097354 3.316388 4.468159 4.449611 4.146795 17 H 2.162185 2.745013 4.218669 4.236450 4.500147 18 H 2.086326 3.147398 4.545133 4.039428 3.790843 19 H 3.410924 2.187152 1.084071 2.166792 3.476102 20 H 2.768177 2.262060 1.083450 2.183843 2.688095 21 H 3.180975 2.341665 2.190016 1.084511 2.272596 22 C 4.040300 3.865733 3.643187 4.885108 5.335938 23 F 5.255810 5.075727 4.578929 5.884081 6.264356 24 F 3.240579 3.368282 3.113563 4.152658 4.286613 25 F 4.030893 3.400357 3.003175 4.366061 5.170772 26 S 4.403535 4.477964 4.849264 5.888171 6.303009 27 O 5.643907 5.465446 5.717723 6.881551 7.497065 28 O 4.923372 5.343190 5.704634 6.633610 6.735290 29 O 3.456025 3.563719 4.365235 5.163906 5.644962 6 7 8 9 10 6 C 0.000000 7 H 2.165646 0.000000 8 H 2.203122 1.770249 0.000000 9 H 1.090781 2.369411 2.812669 0.000000 10 H 1.098353 3.052883 2.447935 1.753296 0.000000 11 C 3.874796 4.494408 4.847350 4.648446 4.356238 12 H 4.508019 4.654812 5.067498 5.301075 5.069559 13 H 4.174424 4.819400 5.461820 4.739042 4.764078 14 H 4.422686 5.339616 5.414520 5.263258 4.665452 15 C 2.560551 3.990422 4.630912 2.651062 3.087754 16 H 2.743051 4.520937 4.938780 2.645554 2.954528 17 H 3.504032 4.826361 5.456472 3.721298 3.959298 18 H 2.834667 3.779343 4.793621 2.589812 3.598562 19 H 3.903862 4.303600 3.754409 4.968221 4.008801 20 H 2.731662 3.751745 2.742987 3.809016 2.441177 21 H 3.358064 2.493907 2.852088 4.132775 4.048559 22 C 4.563237 6.342596 5.550579 5.388356 3.931891 23 F 5.563866 7.318954 6.285967 6.375352 4.773529 24 F 3.422505 5.298981 4.439469 4.214855 2.655992 25 F 4.724877 6.160769 5.426250 5.687057 4.313054 26 S 5.246512 7.171552 6.747468 5.851332 4.776295 27 O 6.575559 8.387177 7.918020 7.248899 6.124524 28 O 5.482990 7.582615 7.098106 5.893692 4.852479 29 O 4.593039 6.375749 6.295461 5.141255 4.424652 11 12 13 14 15 11 C 0.000000 12 H 1.092097 0.000000 13 H 1.090194 1.767298 0.000000 14 H 1.092712 1.775355 1.768434 0.000000 15 C 3.101384 4.030771 2.736266 3.591251 0.000000 16 H 4.000951 4.992909 3.708271 4.302025 1.094504 17 H 2.744045 3.720974 2.134088 3.089376 1.085939 18 H 3.683909 4.442256 3.174875 4.376347 1.098348 19 H 2.593771 2.562378 3.670331 2.614165 4.671147 20 H 3.410765 3.841054 4.293995 3.444637 4.125180 21 H 3.039947 2.718527 3.716122 3.843713 4.414623 22 C 4.278530 5.089291 4.866037 3.597771 4.590138 23 F 5.525342 6.253033 6.170129 4.795993 5.853001 24 F 4.228130 5.065010 4.805592 3.869013 3.956908 25 F 3.550240 4.168055 4.321596 2.759707 4.774260 26 S 4.534962 5.502484 4.736488 3.799957 4.344656 27 O 5.217016 6.051817 5.448185 4.278489 5.606591 28 O 5.667142 6.691503 5.787652 5.083731 4.713714 29 O 3.433999 4.470431 3.413790 2.865462 3.162832 16 17 18 19 20 16 H 0.000000 17 H 1.782149 0.000000 18 H 1.751906 1.793755 0.000000 19 H 5.290759 4.762788 5.328276 0.000000 20 H 4.417418 4.534678 4.851787 1.832975 0.000000 21 H 5.247636 4.776746 4.547568 2.495761 3.108936 22 C 4.453567 4.555550 5.661394 3.836078 3.058147 23 F 5.612737 5.864213 6.912839 4.683208 3.833058 24 F 3.734174 4.235370 4.946831 3.663239 2.326851 25 F 4.940372 4.623293 5.799098 2.853175 2.714144 26 S 4.070939 4.014458 5.429308 5.065993 4.494264 27 O 5.444259 5.102901 6.680046 5.678067 5.437376 28 O 4.102498 4.592461 5.730238 6.113453 5.162279 29 O 3.117181 2.633394 4.215677 4.637635 4.297726 21 22 23 24 25 21 H 0.000000 22 C 5.756927 0.000000 23 F 6.761276 1.333060 0.000000 24 F 5.150990 1.344382 2.162098 0.000000 25 F 5.066171 1.339474 2.161690 2.169410 0.000000 26 S 6.708317 1.842575 2.644402 2.633162 2.636957 27 O 7.596908 2.606470 2.967737 3.774390 3.011460 28 O 7.562524 2.604312 3.017240 2.943318 3.772651 29 O 5.887434 2.597194 3.770075 2.990225 2.937899 26 27 28 29 26 S 0.000000 27 O 1.468922 0.000000 28 O 1.469099 2.480622 0.000000 29 O 1.472078 2.481252 2.481122 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8287543 0.3147882 0.2950865 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1444.4650182078 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1444.4415856479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00596 SCF Done: E(RwB97XD) = -1273.81868525 A.U. after 10 cycles Convg = 0.7465D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.01D+01 2.29D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.80D+00 4.00D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.51D-01 5.02D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.04D-03 9.37D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.13D-05 1.03D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.41D-07 5.54D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.41D-09 4.47D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.53D-12 3.19D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.74D-14 2.33D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.90D-16 1.94D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 620 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.44 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 -0.000361648 -0.000149637 -0.000259594 2 6 -0.000179273 -0.000033637 -0.000138624 3 6 -0.000147490 -0.000103329 -0.000193913 4 6 -0.000224621 0.000322963 0.000280848 5 6 0.000057982 0.000188178 0.000358847 6 6 -0.000018208 -0.000156671 -0.000058016 7 1 -0.000045868 0.000392348 0.000449120 8 1 0.000368868 0.000122750 0.000620478 9 1 -0.000021159 -0.000113312 -0.000044468 10 1 0.000312544 -0.000374141 -0.000212502 11 6 0.000462433 0.000048585 0.000075199 12 1 0.000350604 -0.000888619 -0.000443634 13 1 0.001643642 -0.000226762 0.000305805 14 1 0.000369687 0.000864662 0.000216350 15 6 -0.000553754 -0.000202047 -0.000189550 16 1 -0.000240605 -0.000020306 -0.000334329 17 1 -0.000893717 -0.000556359 -0.000216676 18 1 -0.000551546 -0.000158445 0.000275227 19 1 -0.000646255 -0.000127248 -0.000392392 20 1 0.000431936 -0.000140052 -0.000452965 21 1 -0.000557176 0.000762280 0.000523451 22 6 -0.000070321 0.000002667 -0.000124849 23 9 -0.000258792 0.000167538 -0.000093914 24 9 -0.000168130 -0.000093409 -0.000222046 25 9 0.000005647 -0.000129461 -0.000192608 26 16 0.000186318 0.000125730 0.000081759 27 8 0.000265060 0.000246289 0.000197788 28 8 0.000074793 0.000296612 0.000164819 29 8 0.000409048 -0.000067168 0.000020389 ------------------------------------------------------------------- Cartesian Forces: Max 0.001643642 RMS 0.000373498 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: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14981 NET REACTION COORDINATE UP TO THIS POINT = 3.89712 # 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 0.852884 0.768095 -0.427573 2 6 0 0.851788 0.044536 0.757369 3 6 0 0.857095 -1.526924 0.647408 4 6 0 2.166972 -0.977304 0.473749 5 6 0 2.620631 -0.768317 -0.956679 6 6 0 1.514918 0.087412 -1.586665 7 1 0 3.571183 -0.235076 -0.987046 8 1 0 2.751007 -1.732685 -1.455020 9 1 0 1.901897 0.813090 -2.303270 10 1 0 0.746208 -0.491535 -2.116111 11 6 0 0.434297 0.589565 2.098372 12 1 0 1.075330 0.197627 2.891144 13 1 0 0.482581 1.678397 2.130198 14 1 0 -0.595765 0.284513 2.297964 15 6 0 0.413365 2.167653 -0.572055 16 1 0 -0.162964 2.260979 -1.497783 17 1 0 -0.173046 2.539333 0.263207 18 1 0 1.314211 2.780534 -0.712337 19 1 0 0.596256 -1.954806 1.608548 20 1 0 0.327155 -1.936351 -0.204302 21 1 0 2.877553 -0.976388 1.293009 22 6 0 -2.654183 -1.216687 -0.266724 23 9 0 -3.483037 -2.182970 -0.662273 24 9 0 -1.651648 -1.147014 -1.159597 25 9 0 -2.130545 -1.577882 0.911956 26 16 0 -3.513232 0.408001 -0.134827 27 8 0 -4.603780 0.136840 0.811137 28 8 0 -3.935427 0.675592 -1.516262 29 8 0 -2.451706 1.291772 0.374465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388390 0.000000 3 C 2.534307 1.575311 0.000000 4 C 2.363393 1.689469 1.431090 0.000000 5 C 2.401134 2.593742 2.501727 1.515126 0.000000 6 C 1.498370 2.436406 2.833707 2.409170 1.533544 7 H 2.951019 3.242881 3.421489 2.157924 1.090329 8 H 3.303395 3.414706 2.837155 2.152173 1.093320 9 H 2.149580 3.325795 3.908168 3.314756 2.197893 10 H 2.109314 2.924962 2.953195 2.993646 2.221340 11 C 2.566610 1.506534 2.600689 2.845459 3.994651 12 H 3.374730 2.150908 2.838319 2.901024 4.257552 13 H 2.740067 2.165751 3.551480 3.554398 4.481794 14 H 3.124258 2.127541 2.848937 3.542973 4.695355 15 C 1.474047 2.543071 3.915850 3.749613 3.693221 16 H 2.099047 3.320851 4.471082 4.449946 4.149437 17 H 2.160323 2.741987 4.212273 4.229272 4.498144 18 H 2.084185 3.139993 4.540050 4.031792 3.789562 19 H 3.409668 2.187960 1.083933 2.170352 3.476527 20 H 2.764103 2.263617 1.083456 2.182762 2.681494 21 H 3.178507 2.330863 2.191379 1.084487 2.273851 22 C 4.032958 3.864101 3.641559 4.883558 5.338608 23 F 5.250150 5.076206 4.580656 5.887851 6.272375 24 F 3.236692 3.370718 3.115026 4.156739 4.293828 25 F 4.024773 3.398595 2.999762 4.361350 5.169224 26 S 4.390710 4.470069 4.843096 5.878278 6.299479 27 O 5.630991 5.456613 5.711048 6.870097 7.492436 28 O 4.911387 5.337139 5.700948 6.628083 6.736461 29 O 3.440613 3.551800 4.355193 5.146917 5.634227 6 7 8 9 10 6 C 0.000000 7 H 2.166049 0.000000 8 H 2.204087 1.770458 0.000000 9 H 1.090818 2.370150 2.814513 0.000000 10 H 1.098365 3.053038 2.448818 1.752910 0.000000 11 C 3.872905 4.476594 4.835968 4.645241 4.362101 12 H 4.500685 4.632157 5.042137 5.295654 5.065162 13 H 4.172772 4.787281 5.443807 4.734855 4.775902 14 H 4.425401 5.331484 5.418013 5.262040 4.678376 15 C 2.563251 3.989629 4.632152 2.654746 3.092924 16 H 2.747286 4.520509 4.943927 2.647422 2.963994 17 H 3.504735 4.824908 5.454588 3.724528 3.961356 18 H 2.838598 3.776678 4.794279 2.597552 3.605502 19 H 3.901792 4.306364 3.752032 4.966716 4.004589 20 H 2.723476 3.745763 2.735112 3.800645 2.432716 21 H 3.358715 2.495860 2.853009 4.133686 4.049668 22 C 4.563367 6.343312 5.558272 5.387521 3.938113 23 F 5.566749 7.325421 6.300359 6.377050 4.781330 24 F 3.425395 5.304655 4.451253 4.216358 2.663509 25 F 4.722893 6.157844 5.427347 5.684630 4.315675 26 S 5.243367 7.164409 6.750269 5.847210 4.783041 27 O 6.571937 8.378652 7.919816 7.244355 6.130743 28 O 5.482442 7.580144 7.107176 5.891744 4.862069 29 O 4.585916 6.360831 6.289879 5.133543 4.428296 11 12 13 14 15 11 C 0.000000 12 H 1.092258 0.000000 13 H 1.090367 1.767221 0.000000 14 H 1.092668 1.775378 1.770280 0.000000 15 C 3.101931 4.038929 2.747059 3.577928 0.000000 16 H 4.010321 5.005345 3.730734 4.301330 1.094458 17 H 2.745594 3.734713 2.157942 3.066454 1.086134 18 H 3.670787 4.439995 3.160114 4.352016 1.098556 19 H 2.596147 2.550986 3.672221 2.628831 4.667242 20 H 3.419655 3.833460 4.305863 3.470642 4.121350 21 H 3.011697 2.679619 3.672147 3.829326 4.408592 22 C 4.288932 5.087404 4.895512 3.615012 4.577864 23 F 5.536571 6.250818 6.199531 4.815373 5.841063 24 F 4.240429 5.064876 4.833284 3.888302 3.949241 25 F 3.561436 4.165003 4.349241 2.782999 4.764746 26 S 4.539067 5.500514 4.765582 3.800702 4.325010 27 O 5.219593 6.048340 5.476074 4.277458 5.586516 28 O 5.671637 6.690393 5.815590 5.084743 4.693588 29 O 3.434234 4.468871 3.441238 2.856386 3.141926 16 17 18 19 20 16 H 0.000000 17 H 1.782882 0.000000 18 H 1.751830 1.794937 0.000000 19 H 5.291366 4.753846 5.322162 0.000000 20 H 4.419376 4.527749 4.845759 1.832807 0.000000 21 H 5.245361 4.767278 4.536509 2.502235 3.109340 22 C 4.451499 4.532609 5.650177 3.824502 3.067603 23 F 5.609781 5.840607 6.903077 4.674326 3.845533 24 F 3.734295 4.218979 4.941861 3.656259 2.334802 25 F 4.941162 4.604795 5.787959 2.839499 2.723017 26 S 4.063923 3.982191 5.409865 5.050752 4.499931 27 O 5.437272 5.069871 6.658281 5.661380 5.444571 28 O 4.092099 4.560214 5.712773 6.100785 5.168470 29 O 3.111754 2.600206 4.192813 4.620963 4.298583 21 22 23 24 25 21 H 0.000000 22 C 5.752444 0.000000 23 F 6.762845 1.333102 0.000000 24 F 5.153450 1.344304 2.162065 0.000000 25 F 5.058462 1.339383 2.161843 2.169407 0.000000 26 S 6.693084 1.842545 2.644284 2.633196 2.636534 27 O 7.579038 2.606674 2.967915 3.774541 3.011201 28 O 7.552333 2.604544 3.017503 2.943594 3.772531 29 O 5.864237 2.597015 3.769921 2.990170 2.937169 26 27 28 29 26 S 0.000000 27 O 1.468901 0.000000 28 O 1.469087 2.480672 0.000000 29 O 1.472164 2.481123 2.481120 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8294034 0.3152385 0.2955431 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1445.0612540142 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1445.0377843381 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00596 SCF Done: E(RwB97XD) = -1273.81915764 A.U. after 10 cycles Convg = 0.6496D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 5.00D+01 2.87D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.79D+00 3.83D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.51D-01 4.97D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.03D-03 9.19D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.13D-05 1.03D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.41D-07 5.62D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.40D-09 4.54D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.48D-12 3.23D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.72D-14 2.36D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.90D-16 1.85D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 619 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.39 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 -0.000258308 -0.000131827 -0.000177170 2 6 -0.000079386 -0.000012109 -0.000083243 3 6 -0.000105759 -0.000074183 -0.000133602 4 6 -0.000145831 0.000179157 0.000186693 5 6 0.000091563 0.000169330 0.000269100 6 6 0.000010434 -0.000123434 -0.000026306 7 1 -0.000036901 0.000389000 0.000413557 8 1 0.000410126 0.000171044 0.000410574 9 1 -0.000021344 -0.000084155 -0.000026585 10 1 0.000255019 -0.000316838 -0.000122799 11 6 0.000343387 0.000117443 0.000076685 12 1 0.000086642 -0.000711800 -0.000300901 13 1 0.001404966 -0.000234675 0.000210497 14 1 0.000324399 0.000901307 0.000079938 15 6 -0.000555498 -0.000223408 -0.000147936 16 1 -0.000178065 -0.000106985 -0.000319191 17 1 -0.000718424 -0.000523779 -0.000274334 18 1 -0.000577901 -0.000096718 0.000308675 19 1 -0.000431333 -0.000090150 -0.000273934 20 1 0.000248374 -0.000063313 -0.000304555 21 1 -0.000362565 0.000385778 0.000349536 22 6 -0.000068978 0.000004078 -0.000112455 23 9 -0.000246803 0.000165094 -0.000076745 24 9 -0.000157811 -0.000084375 -0.000216991 25 9 -0.000009474 -0.000147507 -0.000210323 26 16 0.000188519 0.000139001 0.000101093 27 8 0.000251692 0.000226759 0.000191630 28 8 0.000082576 0.000292528 0.000166245 29 8 0.000256685 -0.000115263 0.000042849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001404966 RMS 0.000309418 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: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14973 NET REACTION COORDINATE UP TO THIS POINT = 4.04684 # 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 0.846228 0.764403 -0.432013 2 6 0 0.851351 0.043152 0.755060 3 6 0 0.854500 -1.528628 0.644035 4 6 0 2.163416 -0.972702 0.478702 5 6 0 2.623737 -0.763681 -0.949772 6 6 0 1.515647 0.084349 -1.587202 7 1 0 3.570611 -0.223580 -0.975390 8 1 0 2.763622 -1.727865 -1.445545 9 1 0 1.901201 0.810728 -2.303934 10 1 0 0.752892 -0.500446 -2.118957 11 6 0 0.444919 0.590809 2.097969 12 1 0 1.077857 0.177350 2.886462 13 1 0 0.522302 1.677946 2.136204 14 1 0 -0.591822 0.310054 2.298315 15 6 0 0.399158 2.161060 -0.576193 16 1 0 -0.168097 2.256872 -1.507205 17 1 0 -0.196365 2.524438 0.256238 18 1 0 1.298823 2.778640 -0.704128 19 1 0 0.585671 -1.957308 1.602502 20 1 0 0.332016 -1.937692 -0.212427 21 1 0 2.869304 -0.968897 1.301974 22 6 0 -2.656405 -1.216536 -0.270043 23 9 0 -3.490615 -2.178444 -0.665119 24 9 0 -1.656327 -1.149130 -1.165815 25 9 0 -2.130819 -1.582278 0.906209 26 16 0 -3.508834 0.411201 -0.131908 27 8 0 -4.597758 0.142433 0.816518 28 8 0 -3.933396 0.684087 -1.511559 29 8 0 -2.442817 1.289668 0.377023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389019 0.000000 3 C 2.532971 1.575700 0.000000 4 C 2.362609 1.682216 1.431661 0.000000 5 C 2.400552 2.588201 2.501113 1.515296 0.000000 6 C 1.498351 2.434990 2.831471 2.409340 1.534058 7 H 2.948496 3.234189 3.420957 2.157722 1.090383 8 H 3.303793 3.411150 2.837391 2.152497 1.093165 9 H 2.149232 3.323974 3.906237 3.315485 2.198766 10 H 2.110529 2.926631 2.949849 2.993399 2.221789 11 C 2.567488 1.506160 2.602632 2.831930 3.983794 12 H 3.377952 2.147600 2.826434 2.880689 4.241695 13 H 2.745037 2.165267 3.552328 3.530793 4.461032 14 H 3.119152 2.129699 2.865177 3.542287 4.694975 15 C 1.473536 2.542095 3.912811 3.747783 3.693564 16 H 2.100561 3.325308 4.472533 4.450835 4.150760 17 H 2.158335 2.739217 4.205002 4.224695 4.496571 18 H 2.082316 3.132468 4.535143 4.027304 3.789957 19 H 3.408058 2.188740 1.083833 2.172938 3.477436 20 H 2.759339 2.264836 1.083443 2.182405 2.678426 21 H 3.178660 2.322820 2.192172 1.084468 2.274374 22 C 4.027256 3.865489 3.641345 4.883723 5.342940 23 F 5.246227 5.079869 4.584340 5.893234 6.282347 24 F 3.234634 3.376351 3.118305 4.162451 4.302812 25 F 4.020020 3.399736 2.997289 4.358302 5.169194 26 S 4.379655 4.464682 4.837737 5.870473 6.297433 27 O 5.619845 5.450359 5.705200 6.860840 7.489379 28 O 4.900681 5.333120 5.697951 6.623988 6.738518 29 O 3.427574 3.542352 4.345847 5.132840 5.625530 6 7 8 9 10 6 C 0.000000 7 H 2.166105 0.000000 8 H 2.204910 1.770635 0.000000 9 H 1.090863 2.371023 2.815148 0.000000 10 H 1.098428 3.053513 2.450118 1.752714 0.000000 11 C 3.870845 4.458555 4.827952 4.641753 4.366709 12 H 4.495996 4.613943 5.023737 5.293323 5.061544 13 H 4.170136 4.752894 5.426968 4.729508 4.785912 14 H 4.426015 5.322383 5.424814 5.257997 4.688012 15 C 2.565427 3.987980 4.633595 2.657935 3.096589 16 H 2.749773 4.518120 4.947415 2.647282 2.970735 17 H 3.504752 4.822719 5.453409 3.727071 3.961384 18 H 2.843596 3.774643 4.796241 2.606706 3.612781 19 H 3.899670 4.308272 3.753226 4.965167 3.999958 20 H 2.716549 3.742832 2.734468 3.793488 2.424391 21 H 3.359918 2.496741 2.852378 4.136044 4.049866 22 C 4.564343 6.345014 5.569556 5.386862 3.943928 23 F 5.570739 7.333395 6.318827 6.379071 4.789225 24 F 3.429352 5.311665 4.466445 4.218099 2.670881 25 F 4.721382 6.155711 5.432080 5.682312 4.317148 26 S 5.241194 7.157719 6.756104 5.843440 4.789756 27 O 6.569243 8.370612 7.924951 7.240186 6.136754 28 O 5.482471 7.577695 7.118422 5.889518 4.871688 29 O 4.580438 6.346673 6.287628 5.127124 4.432491 11 12 13 14 15 11 C 0.000000 12 H 1.092374 0.000000 13 H 1.090557 1.767290 0.000000 14 H 1.092608 1.775206 1.771632 0.000000 15 C 3.101439 4.047927 2.757836 3.559643 0.000000 16 H 4.018561 5.018079 3.753163 4.295535 1.094414 17 H 2.746295 3.748405 2.183415 3.038085 1.086109 18 H 3.656159 4.439355 3.143564 4.322397 1.098713 19 H 2.599654 2.539206 3.674768 2.647939 4.662881 20 H 3.426951 3.825283 4.315682 3.494233 4.115410 21 H 2.990641 2.652125 3.634574 3.822016 4.407467 22 C 4.300254 5.084403 4.926686 3.631727 4.564904 23 F 5.549040 6.247754 6.230783 4.835035 5.828339 24 F 4.253811 5.065201 4.862316 3.906736 3.940816 25 F 3.574496 4.160924 4.379611 2.808450 4.755089 26 S 4.542771 5.495723 4.795731 3.798048 4.304857 27 O 5.222235 6.041397 5.505850 4.274498 5.566297 28 O 5.675124 6.686705 5.843559 5.081452 4.671978 29 O 3.433522 4.464267 3.469497 2.842039 3.121661 16 17 18 19 20 16 H 0.000000 17 H 1.783850 0.000000 18 H 1.751864 1.795134 0.000000 19 H 5.291291 4.744476 5.315857 0.000000 20 H 4.418250 4.517680 4.839450 1.832673 0.000000 21 H 5.246225 4.763956 4.531544 2.506443 3.109631 22 C 4.448237 4.508177 5.638590 3.816573 3.074743 23 F 5.605378 5.815331 6.892962 4.669809 3.856864 24 F 3.732590 4.201051 4.936947 3.652846 2.341856 25 F 4.941246 4.585814 5.776957 2.829273 2.728226 26 S 4.056903 3.948275 5.389412 5.038152 4.502877 27 O 5.430694 5.035883 6.635632 5.647532 5.448698 28 O 4.080582 4.525196 5.693436 6.090675 5.172544 29 O 3.108078 2.566280 4.169627 4.606126 4.296860 21 22 23 24 25 21 H 0.000000 22 C 5.750307 0.000000 23 F 6.766168 1.333138 0.000000 24 F 5.157888 1.344287 2.162128 0.000000 25 F 5.053127 1.339245 2.161835 2.169342 0.000000 26 S 6.681417 1.842619 2.644032 2.633510 2.636393 27 O 7.564901 2.606964 2.967740 3.774890 3.011388 28 O 7.544870 2.604696 3.017715 2.943683 3.772439 29 O 5.845963 2.597186 3.769846 2.991096 2.936913 26 27 28 29 26 S 0.000000 27 O 1.468845 0.000000 28 O 1.469067 2.480868 0.000000 29 O 1.472110 2.480539 2.480987 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8299759 0.3155493 0.2958722 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1445.5137031714 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1445.4902057117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00596 SCF Done: E(RwB97XD) = -1273.81955456 A.U. after 10 cycles Convg = 0.6067D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.99D+01 3.02D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.78D+00 3.83D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.51D-01 4.91D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 3.00D-03 9.13D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 4.08D-05 1.02D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.37D-07 5.61D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.38D-09 4.64D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 7.32D-12 3.28D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.62D-14 2.31D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.84D-16 1.75D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 619 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.34 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 -0.000168884 -0.000109716 -0.000116380 2 6 0.000003624 0.000007008 -0.000047799 3 6 -0.000064459 -0.000050956 -0.000089838 4 6 -0.000081439 0.000086384 0.000120299 5 6 0.000117240 0.000139885 0.000193851 6 6 0.000029960 -0.000101179 -0.000013838 7 1 -0.000033003 0.000358409 0.000357886 8 1 0.000414489 0.000189040 0.000263328 9 1 -0.000024353 -0.000072125 -0.000022634 10 1 0.000216264 -0.000261581 -0.000057165 11 6 0.000260079 0.000174027 0.000106708 12 1 -0.000101145 -0.000547897 -0.000194631 13 1 0.001251429 -0.000279056 0.000207554 14 1 0.000278402 0.000889851 -0.000065831 15 6 -0.000467272 -0.000198744 -0.000129424 16 1 -0.000132090 -0.000155365 -0.000268809 17 1 -0.000702044 -0.000456328 -0.000312182 18 1 -0.000532223 -0.000070944 0.000273387 19 1 -0.000279742 -0.000062607 -0.000184726 20 1 0.000116712 -0.000016150 -0.000200037 21 1 -0.000221164 0.000136802 0.000229867 22 6 -0.000081532 0.000000101 -0.000108053 23 9 -0.000234425 0.000158349 -0.000094476 24 9 -0.000148770 -0.000057049 -0.000189209 25 9 -0.000024704 -0.000144841 -0.000189794 26 16 0.000132273 0.000106485 0.000102032 27 8 0.000179978 0.000159784 0.000165950 28 8 0.000070902 0.000276614 0.000172489 29 8 0.000225898 -0.000098206 0.000091477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251429 RMS 0.000267630 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: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14973 NET REACTION COORDINATE UP TO THIS POINT = 4.19658 # 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 0.841139 0.760964 -0.435449 2 6 0 0.853358 0.042378 0.753883 3 6 0 0.852682 -1.529958 0.641336 4 6 0 2.161291 -0.970180 0.482536 5 6 0 2.627535 -0.759198 -0.943831 6 6 0 1.516911 0.081577 -1.587238 7 1 0 3.570373 -0.211703 -0.964062 8 1 0 2.777470 -1.722187 -1.438714 9 1 0 1.900427 0.808512 -2.304573 10 1 0 0.759288 -0.508772 -2.120343 11 6 0 0.455067 0.592890 2.097790 12 1 0 1.075532 0.157615 2.884553 13 1 0 0.563058 1.677327 2.142826 14 1 0 -0.589084 0.338291 2.294735 15 6 0 0.384951 2.154136 -0.580600 16 1 0 -0.172301 2.250865 -1.517438 17 1 0 -0.221234 2.509851 0.247389 18 1 0 1.282656 2.777390 -0.695769 19 1 0 0.577876 -1.959156 1.597801 20 1 0 0.334455 -1.937593 -0.218371 21 1 0 2.863744 -0.966947 1.308713 22 6 0 -2.659100 -1.216296 -0.273466 23 9 0 -3.498444 -2.173659 -0.668791 24 9 0 -1.661211 -1.150546 -1.171815 25 9 0 -2.131750 -1.587077 0.900289 26 16 0 -3.505214 0.414189 -0.128341 27 8 0 -4.592951 0.146819 0.821755 28 8 0 -3.931455 0.693355 -1.506191 29 8 0 -2.435069 1.287112 0.381388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389613 0.000000 3 C 2.531387 1.576359 0.000000 4 C 2.362701 1.676184 1.432141 0.000000 5 C 2.400115 2.583111 2.501385 1.515394 0.000000 6 C 1.498283 2.433657 2.829273 2.409437 1.534393 7 H 2.945205 3.224603 3.420664 2.157185 1.090461 8 H 3.304838 3.409308 2.840487 2.153228 1.093041 9 H 2.148947 3.322268 3.904432 3.316590 2.199550 10 H 2.111350 2.928104 2.945915 2.992239 2.221991 11 C 2.567996 1.505917 2.604964 2.821956 3.974823 12 H 3.382511 2.145320 2.815953 2.867138 4.231523 13 H 2.750373 2.164831 3.553172 3.510014 4.441415 14 H 3.110964 2.131297 2.881454 3.544111 4.694617 15 C 1.473128 2.541608 3.909533 3.747932 3.694406 16 H 2.101801 3.329908 4.472753 4.452042 4.150733 17 H 2.157200 2.738559 4.198636 4.224019 4.496796 18 H 2.080548 3.125073 4.530560 4.025504 3.791792 19 H 3.406239 2.189573 1.083769 2.174648 3.478634 20 H 2.754280 2.266015 1.083431 2.182772 2.678269 21 H 3.180991 2.316943 2.192429 1.084444 2.274403 22 C 4.023365 3.870021 3.642507 4.885518 5.348536 23 F 5.243895 5.086551 4.589453 5.899705 6.293168 24 F 3.233861 3.384440 3.122679 4.169044 4.312595 25 F 4.016909 3.404031 2.996190 4.357210 5.170779 26 S 4.370967 4.462478 4.833566 5.865059 6.297021 27 O 5.611334 5.447733 5.700795 6.854382 7.488230 28 O 4.891699 5.331617 5.695873 6.621476 6.741403 29 O 3.417250 3.535798 4.337368 5.121730 5.619035 6 7 8 9 10 6 C 0.000000 7 H 2.165888 0.000000 8 H 2.205592 1.770749 0.000000 9 H 1.090911 2.372030 2.814846 0.000000 10 H 1.098502 3.054086 2.451542 1.752534 0.000000 11 C 3.868900 4.441559 4.822862 4.638573 4.370224 12 H 4.494165 4.601355 5.012074 5.294445 5.058960 13 H 4.167689 4.718594 5.411815 4.724695 4.795013 14 H 4.423893 5.312564 5.433037 5.250943 4.693457 15 C 2.567130 3.986371 4.635342 2.660724 3.098712 16 H 2.750294 4.514208 4.948989 2.645027 2.974382 17 H 3.504785 4.821904 5.453927 3.729411 3.959756 18 H 2.849035 3.773633 4.799233 2.616557 3.619694 19 H 3.897545 4.309499 3.756966 4.963633 3.995138 20 H 2.710913 3.742449 2.739336 3.787559 2.416508 21 H 3.361532 2.497043 2.850646 4.139573 4.049332 22 C 4.566129 6.347635 5.583012 5.386513 3.949293 23 F 5.575251 7.341978 6.339062 6.380982 4.796575 24 F 3.433826 5.319216 4.483291 4.219753 2.677759 25 F 4.720691 6.154808 5.439635 5.680531 4.317992 26 S 5.240300 7.152209 6.764118 5.840584 4.796447 27 O 6.567946 8.364063 7.932592 7.237107 6.142654 28 O 5.483204 7.575649 7.130854 5.887404 4.881123 29 O 4.576783 6.334194 6.288022 5.122496 4.437091 11 12 13 14 15 11 C 0.000000 12 H 1.092445 0.000000 13 H 1.090731 1.767006 0.000000 14 H 1.092638 1.775239 1.772998 0.000000 15 C 3.100997 4.058359 2.770580 3.537455 0.000000 16 H 4.026456 5.031531 3.777199 4.285360 1.094327 17 H 2.748838 3.764206 2.213796 3.007093 1.086075 18 H 3.641555 4.441264 3.128192 4.289024 1.098901 19 H 2.603461 2.526680 3.677129 2.669415 4.658522 20 H 3.432564 3.816704 4.323790 3.514011 4.108042 21 H 2.976148 2.635454 3.602927 3.820720 4.410791 22 C 4.312081 5.080176 4.959216 3.646556 4.551965 23 F 5.562195 6.243585 6.263472 4.853531 5.815354 24 F 4.267144 5.065093 4.891940 3.922125 3.931570 25 F 3.588577 4.155468 4.411601 2.833963 4.745892 26 S 4.546583 5.488769 4.827479 3.792212 4.285480 27 O 5.225871 6.032160 5.538241 4.270514 5.547561 28 O 5.678059 6.680986 5.872323 5.073910 4.649943 29 O 3.432327 4.457120 3.499100 2.822910 3.103170 16 17 18 19 20 16 H 0.000000 17 H 1.784399 0.000000 18 H 1.751933 1.795219 0.000000 19 H 5.290724 4.736477 5.309619 0.000000 20 H 4.414472 4.506160 4.833018 1.832539 0.000000 21 H 5.249668 4.767769 4.531870 2.508634 3.109895 22 C 4.444417 4.483152 5.627194 3.812020 3.079720 23 F 5.599986 5.789193 6.882771 4.669030 3.866486 24 F 3.729062 4.181648 4.931699 3.652141 2.347590 25 F 4.941117 4.567403 5.766641 2.822594 2.730645 26 S 4.051083 3.913757 5.369394 5.028315 4.503558 27 O 5.425954 5.002572 6.614041 5.636918 5.450318 28 O 4.069055 4.487811 5.673354 6.083145 5.174781 29 O 3.107166 2.532610 4.147611 4.593012 4.292865 21 22 23 24 25 21 H 0.000000 22 C 5.750415 0.000000 23 F 6.770828 1.333163 0.000000 24 F 5.163520 1.344297 2.162225 0.000000 25 F 5.050379 1.339133 2.161930 2.169234 0.000000 26 S 6.673551 1.842674 2.643688 2.633928 2.636199 27 O 7.555125 2.607177 2.967203 3.775259 3.011657 28 O 7.540227 2.604854 3.018030 2.943771 3.772328 29 O 5.832506 2.597320 3.769692 2.992235 2.936362 26 27 28 29 26 S 0.000000 27 O 1.468789 0.000000 28 O 1.469043 2.481050 0.000000 29 O 1.472083 2.480049 2.480862 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8304983 0.3156913 0.2960588 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1445.7995040578 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1445.7759877123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00596 SCF Done: E(RwB97XD) = -1273.81990362 A.U. after 10 cycles Convg = 0.5956D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.98D+01 3.08D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.78D+00 3.83D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.51D-01 4.89D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.96D-03 9.14D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.96D-05 1.01D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.28D-07 5.52D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.31D-09 4.66D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 6.95D-12 3.28D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.45D-14 2.21D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.75D-16 1.64D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 619 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.29 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 -0.000115080 -0.000083435 -0.000073107 2 6 0.000073082 0.000016460 -0.000021889 3 6 -0.000039269 -0.000032119 -0.000064531 4 6 -0.000033489 0.000041575 0.000083702 5 6 0.000126747 0.000115009 0.000142872 6 6 0.000038829 -0.000078023 -0.000000688 7 1 -0.000025897 0.000313444 0.000300820 8 1 0.000384811 0.000188269 0.000172880 9 1 -0.000023181 -0.000059875 -0.000018459 10 1 0.000189119 -0.000210754 -0.000016049 11 6 0.000206612 0.000193908 0.000148444 12 1 -0.000240522 -0.000460649 -0.000133445 13 1 0.001100751 -0.000280551 0.000141558 14 1 0.000273003 0.000865747 -0.000178603 15 6 -0.000371310 -0.000163616 -0.000126513 16 1 -0.000085830 -0.000183050 -0.000257357 17 1 -0.000711930 -0.000465192 -0.000281470 18 1 -0.000499943 -0.000056922 0.000239942 19 1 -0.000181057 -0.000040336 -0.000125529 20 1 0.000048059 0.000021459 -0.000136312 21 1 -0.000123553 -0.000005556 0.000156330 22 6 -0.000080430 0.000001771 -0.000095046 23 9 -0.000204884 0.000145705 -0.000102367 24 9 -0.000141630 -0.000027447 -0.000153257 25 9 -0.000035440 -0.000131899 -0.000170112 26 16 0.000088730 0.000080815 0.000097831 27 8 0.000121075 0.000104878 0.000141774 28 8 0.000061904 0.000264143 0.000178565 29 8 0.000200724 -0.000073758 0.000150020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100751 RMS 0.000241798 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: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14979 NET REACTION COORDINATE UP TO THIS POINT = 4.34637 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837568 0.757699 -0.438253 2 6 0 0.857335 0.041947 0.753360 3 6 0 0.851644 -1.530987 0.639107 4 6 0 2.160429 -0.968988 0.485559 5 6 0 2.631801 -0.755130 -0.938798 6 6 0 1.518781 0.079133 -1.587017 7 1 0 3.570620 -0.200444 -0.953679 8 1 0 2.791354 -1.716378 -1.433803 9 1 0 1.899918 0.806554 -2.305194 10 1 0 0.765480 -0.516216 -2.120825 11 6 0 0.464606 0.595871 2.097281 12 1 0 1.069104 0.139352 2.884508 13 1 0 0.603048 1.676802 2.148005 14 1 0 -0.587090 0.368491 2.287489 15 6 0 0.371018 2.146878 -0.584765 16 1 0 -0.175356 2.243686 -1.527908 17 1 0 -0.247438 2.493702 0.238030 18 1 0 1.265888 2.776867 -0.686501 19 1 0 0.572230 -1.960469 1.594068 20 1 0 0.335532 -1.936444 -0.222873 21 1 0 2.860426 -0.968647 1.313802 22 6 0 -2.661997 -1.215886 -0.276683 23 9 0 -3.505998 -2.168733 -0.673053 24 9 0 -1.665991 -1.150980 -1.177194 25 9 0 -2.133194 -1.592153 0.894544 26 16 0 -3.502311 0.416969 -0.123964 27 8 0 -4.589515 0.149901 0.826735 28 8 0 -3.929269 0.703390 -1.500076 29 8 0 -2.428621 1.284212 0.388100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390192 0.000000 3 C 2.529622 1.577089 0.000000 4 C 2.363226 1.670857 1.432598 0.000000 5 C 2.399680 2.578267 2.502138 1.515493 0.000000 6 C 1.498052 2.432336 2.827223 2.409532 1.534600 7 H 2.941644 3.214755 3.420547 2.156549 1.090540 8 H 3.305972 3.408199 2.844960 2.154207 1.092925 9 H 2.148591 3.320595 3.902805 3.317938 2.200351 10 H 2.111658 2.929321 2.941837 2.990672 2.222031 11 C 2.567922 1.505720 2.607604 2.814649 3.967331 12 H 3.387729 2.143858 2.806982 2.859085 4.226085 13 H 2.754720 2.163896 3.553658 3.491328 4.422497 14 H 3.100130 2.132263 2.897436 3.547487 4.693901 15 C 1.472737 2.541223 3.905836 3.749161 3.695690 16 H 2.102742 3.334410 4.472007 4.453226 4.149708 17 H 2.155993 2.738100 4.191297 4.224846 4.497761 18 H 2.078973 3.117676 4.526196 4.025589 3.795310 19 H 3.404287 2.190376 1.083733 2.175822 3.479955 20 H 2.748969 2.267011 1.083410 2.183596 2.679720 21 H 3.184638 2.312524 2.192405 1.084427 2.274217 22 C 4.020957 3.876703 3.644672 4.888534 5.354903 23 F 5.242681 5.095139 4.595382 5.906790 6.304084 24 F 3.233712 3.393713 3.127594 4.176046 4.322563 25 F 4.015418 3.410789 2.996373 4.357844 5.173677 26 S 4.364564 4.462830 4.830501 5.861656 6.298023 27 O 5.605608 5.448414 5.697965 6.850551 7.488898 28 O 4.883969 5.331703 5.694355 6.619971 6.744625 29 O 3.409995 3.531875 4.329953 5.113295 5.614931 6 7 8 9 10 6 C 0.000000 7 H 2.165485 0.000000 8 H 2.206078 1.770827 0.000000 9 H 1.090956 2.373158 2.814101 0.000000 10 H 1.098568 3.054628 2.452866 1.752330 0.000000 11 C 3.866828 4.426036 4.819627 4.635331 4.372605 12 H 4.494483 4.593988 5.005766 5.297964 5.057204 13 H 4.164313 4.685187 5.397379 4.719130 4.801939 14 H 4.419301 5.302396 5.441376 5.241168 4.695251 15 C 2.568547 3.985406 4.637201 2.663434 3.099540 16 H 2.749342 4.509528 4.948973 2.641266 2.975530 17 H 3.504351 4.822464 5.454728 3.731702 3.955984 18 H 2.855285 3.774593 4.803619 2.627603 3.626581 19 H 3.895541 4.310342 3.761927 4.962199 3.990444 20 H 2.706200 3.743470 2.746969 3.782512 2.409175 21 H 3.363422 2.497194 2.848368 4.143796 4.048475 22 C 4.568693 6.350981 5.597183 5.386668 3.954491 23 F 5.580021 7.350608 6.359246 6.382801 4.803372 24 F 3.438591 5.326873 4.500384 4.221378 2.684291 25 F 4.721045 6.155183 5.448652 5.679623 4.318843 26 S 5.240803 7.148145 6.773261 5.838974 4.803366 27 O 6.568294 8.359450 7.941678 7.235531 6.148804 28 O 5.484388 7.573890 7.143280 5.885430 4.890137 29 O 4.575509 6.324197 6.290549 5.120375 4.442806 11 12 13 14 15 11 C 0.000000 12 H 1.092499 0.000000 13 H 1.090940 1.767313 0.000000 14 H 1.092678 1.775363 1.774137 0.000000 15 C 3.099637 4.068580 2.782597 3.511478 0.000000 16 H 4.033217 5.044435 3.799949 4.271199 1.094265 17 H 2.750560 3.778901 2.244696 2.971896 1.086172 18 H 3.626050 4.443796 3.111901 4.251873 1.099103 19 H 2.607620 2.514233 3.679339 2.692379 4.653826 20 H 3.436917 3.808264 4.329916 3.530705 4.099481 21 H 2.966734 2.627474 3.576318 3.823790 4.416809 22 C 4.323634 5.074536 4.990719 3.659299 4.538973 23 F 5.575257 6.238194 6.295298 4.870559 5.802030 24 F 4.279383 5.063904 4.919537 3.934063 3.921256 25 F 3.603137 4.148829 4.443451 2.859172 4.737066 26 S 4.549985 5.479581 4.858292 3.783645 4.267037 27 O 5.230422 6.021172 5.571346 4.266262 5.530564 28 O 5.679672 6.672814 5.898977 5.062407 4.627518 29 O 3.430142 4.447116 3.527381 2.799547 3.086850 16 17 18 19 20 16 H 0.000000 17 H 1.785005 0.000000 18 H 1.751980 1.795856 0.000000 19 H 5.289664 4.727614 5.303255 0.000000 20 H 4.408810 4.492046 4.826574 1.832452 0.000000 21 H 5.254557 4.775350 4.535708 2.509601 3.110159 22 C 4.440449 4.456015 5.615898 3.809769 3.083388 23 F 5.594050 5.760780 6.872412 4.670670 3.874787 24 F 3.724077 4.159190 4.925919 3.653054 2.352398 25 F 4.941161 4.547670 5.756892 2.818565 2.731623 26 S 4.046799 3.877893 5.349886 5.020531 4.503041 27 O 5.423382 4.969266 6.593677 5.629038 5.450743 28 O 4.057727 4.447708 5.652510 6.077283 5.175761 29 O 3.109482 2.498589 4.127007 4.581203 4.287943 21 22 23 24 25 21 H 0.000000 22 C 5.752210 0.000000 23 F 6.776367 1.333179 0.000000 24 F 5.169792 1.344307 2.162315 0.000000 25 F 5.049829 1.339022 2.162035 2.169103 0.000000 26 S 6.668697 1.842734 2.643363 2.634355 2.635984 27 O 7.549172 2.607341 2.966384 3.775581 3.012119 28 O 7.537478 2.605051 3.018645 2.943700 3.772215 29 O 5.822913 2.597478 3.769564 2.993645 2.935514 26 27 28 29 26 S 0.000000 27 O 1.468730 0.000000 28 O 1.469018 2.481193 0.000000 29 O 1.472117 2.479622 2.480827 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8310666 0.3157031 0.2961309 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1445.9778118810 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1445.9542827010 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00597 SCF Done: E(RwB97XD) = -1273.82021837 A.U. after 10 cycles Convg = 0.6059D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.98D+01 3.10D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.77D+00 3.84D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.51D-01 4.98D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.93D-03 9.00D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.89D-05 9.90D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.22D-07 5.50D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 78 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.26D-09 4.54D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 6.63D-12 3.21D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.29D-14 2.18D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.66D-16 1.55D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 620 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.26 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 -0.000070943 -0.000068673 -0.000051514 2 6 0.000100450 0.000018561 -0.000020496 3 6 -0.000020919 -0.000021641 -0.000051640 4 6 0.000003231 0.000016463 0.000062301 5 6 0.000130012 0.000091265 0.000109093 6 6 0.000051830 -0.000062403 0.000000585 7 1 -0.000009842 0.000261291 0.000249615 8 1 0.000346657 0.000168318 0.000119707 9 1 -0.000007949 -0.000049385 -0.000016022 10 1 0.000164877 -0.000173812 -0.000000299 11 6 0.000147824 0.000207170 0.000127782 12 1 -0.000328757 -0.000344780 -0.000111708 13 1 0.000949844 -0.000276055 0.000088790 14 1 0.000257677 0.000877405 -0.000256877 15 6 -0.000338116 -0.000152515 -0.000091351 16 1 -0.000046934 -0.000186181 -0.000230210 17 1 -0.000553301 -0.000476699 -0.000253844 18 1 -0.000486568 -0.000042971 0.000253954 19 1 -0.000120590 -0.000027136 -0.000091708 20 1 0.000021456 0.000036584 -0.000098794 21 1 -0.000064232 -0.000073586 0.000108822 22 6 -0.000077123 0.000004752 -0.000077248 23 9 -0.000177820 0.000135132 -0.000110322 24 9 -0.000120479 0.000003005 -0.000123855 25 9 -0.000059492 -0.000149687 -0.000158739 26 16 0.000062944 0.000072532 0.000114578 27 8 0.000067539 0.000056338 0.000122831 28 8 0.000069312 0.000259539 0.000188157 29 8 0.000109409 -0.000102827 0.000198411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949844 RMS 0.000219728 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: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14984 NET REACTION COORDINATE UP TO THIS POINT = 4.49621 # 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 0.835417 0.754406 -0.441011 2 6 0 0.862302 0.041671 0.752863 3 6 0 0.851226 -1.531775 0.637119 4 6 0 2.160519 -0.968555 0.488012 5 6 0 2.636544 -0.751615 -0.934475 6 6 0 1.521387 0.076727 -1.586956 7 1 0 3.571488 -0.190146 -0.944218 8 1 0 2.805167 -1.710930 -1.429987 9 1 0 1.900115 0.804575 -2.306035 10 1 0 0.771766 -0.523137 -2.121048 11 6 0 0.472964 0.600045 2.095731 12 1 0 1.058542 0.123134 2.885247 13 1 0 0.642159 1.676549 2.151555 14 1 0 -0.586359 0.401549 2.276540 15 6 0 0.358083 2.139323 -0.588454 16 1 0 -0.177811 2.236290 -1.537514 17 1 0 -0.271831 2.476118 0.229808 18 1 0 1.249289 2.776759 -0.676562 19 1 0 0.568052 -1.961367 1.590899 20 1 0 0.336149 -1.934874 -0.226559 21 1 0 2.858610 -0.972224 1.317839 22 6 0 -2.665161 -1.215490 -0.279655 23 9 0 -3.513223 -2.163804 -0.678274 24 9 0 -1.670609 -1.150206 -1.181780 25 9 0 -2.135310 -1.598080 0.888928 26 16 0 -3.500489 0.419210 -0.118450 27 8 0 -4.588013 0.151015 0.831466 28 8 0 -3.926814 0.714181 -1.492923 29 8 0 -2.424161 1.280651 0.397893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390701 0.000000 3 C 2.527694 1.577736 0.000000 4 C 2.363805 1.666154 1.433073 0.000000 5 C 2.399097 2.573780 2.503182 1.515629 0.000000 6 C 1.497663 2.431126 2.825404 2.409689 1.534750 7 H 2.937939 3.205232 3.420588 2.155931 1.090625 8 H 3.306943 3.407516 2.850072 2.155322 1.092818 9 H 2.148118 3.319026 3.901392 3.319412 2.201189 10 H 2.111562 2.930285 2.937882 2.989018 2.222061 11 C 2.567150 1.505543 2.610610 2.809467 3.961087 12 H 3.392976 2.142945 2.799247 2.855324 4.224400 13 H 2.758459 2.162783 3.553951 3.474099 4.404217 14 H 3.087238 2.133008 2.914120 3.552655 4.693347 15 C 1.472271 2.540376 3.901561 3.750528 3.697112 16 H 2.103551 3.338265 4.470599 4.454388 4.148713 17 H 2.154133 2.736125 4.182149 4.224780 4.498050 18 H 2.077663 3.110260 4.521911 4.026655 3.800054 19 H 3.402288 2.191129 1.083712 2.176691 3.481332 20 H 2.743626 2.267781 1.083390 2.184653 2.681989 21 H 3.188748 2.309205 2.192274 1.084415 2.273961 22 C 4.020022 3.884526 3.647669 4.892595 5.362094 23 F 5.242414 5.104653 4.601971 5.914405 6.315026 24 F 3.233644 3.402800 3.132673 4.183150 4.332621 25 F 4.015986 3.419498 2.997866 4.360181 5.178020 26 S 4.360789 4.464937 4.828525 5.860094 6.300786 27 O 5.603291 5.451978 5.696918 6.849385 7.491829 28 O 4.877190 5.332115 5.693072 6.619013 6.748192 29 O 3.406691 3.530144 4.323787 5.107479 5.613915 6 7 8 9 10 6 C 0.000000 7 H 2.165006 0.000000 8 H 2.206456 1.770876 0.000000 9 H 1.090996 2.374343 2.813245 0.000000 10 H 1.098646 3.055202 2.454208 1.752202 0.000000 11 C 3.864614 4.412091 4.817724 4.631861 4.374019 12 H 4.496330 4.591062 5.003572 5.303020 5.055977 13 H 4.160401 4.652884 5.383406 4.713056 4.807344 14 H 4.413016 5.292550 5.450079 5.229243 4.694500 15 C 2.569939 3.984842 4.639057 2.666365 3.099786 16 H 2.748350 4.505201 4.948764 2.637841 2.976012 17 H 3.503333 4.822697 5.454742 3.733886 3.951095 18 H 2.862346 3.777138 4.809132 2.639747 3.633715 19 H 3.893769 4.310994 3.767380 4.960939 3.986045 20 H 2.702223 3.745201 2.755801 3.778199 2.402468 21 H 3.365457 2.497347 2.845890 4.148275 4.047535 22 C 4.572313 6.355216 5.611882 5.387822 3.960120 23 F 5.585067 7.359292 6.379045 6.384755 4.809835 24 F 3.443599 5.334579 4.517587 4.223173 2.690843 25 F 4.722966 6.157130 5.458792 5.680246 4.320480 26 S 5.243381 7.146053 6.783725 5.839568 4.811505 27 O 6.571077 8.357446 7.952366 7.236494 6.156220 28 O 5.486172 7.572544 7.155746 5.884082 4.899199 29 O 4.577817 6.317620 6.295759 5.122230 4.451142 11 12 13 14 15 11 C 0.000000 12 H 1.092558 0.000000 13 H 1.091148 1.767704 0.000000 14 H 1.092821 1.775877 1.774965 0.000000 15 C 3.096356 4.077041 2.793297 3.481382 0.000000 16 H 4.037483 5.055177 3.820326 4.252081 1.094212 17 H 2.748825 3.789167 2.273280 2.931191 1.086174 18 H 3.609206 4.445739 3.094724 4.210943 1.099243 19 H 2.612418 2.502211 3.681611 2.717746 4.648583 20 H 3.440576 3.800077 4.334910 3.546181 4.090297 21 H 2.961158 2.626181 3.552990 3.830689 4.423609 22 C 4.334335 5.067000 5.021259 3.670200 4.526603 23 F 5.587812 6.231357 6.326408 4.886563 5.788953 24 F 4.289564 5.060669 4.944751 3.942527 3.910067 25 F 3.618178 4.141081 4.475684 2.885001 4.729465 26 S 4.552321 5.467597 4.888287 3.772061 4.250678 27 O 5.235788 6.008525 5.605763 4.261952 5.516647 28 O 5.678865 6.661193 5.923165 5.046309 4.605370 29 O 3.426253 4.433508 3.554487 2.771218 3.074260 16 17 18 19 20 16 H 0.000000 17 H 1.785996 0.000000 18 H 1.752130 1.796022 0.000000 19 H 5.288062 4.716910 5.296725 0.000000 20 H 4.402427 4.476021 4.820354 1.832385 0.000000 21 H 5.259986 4.782733 4.541192 2.509905 3.110413 22 C 4.436655 4.428945 5.605221 3.809065 3.086778 23 F 5.587852 5.732374 6.862265 4.674070 3.882541 24 F 3.717976 4.135140 4.919563 3.654768 2.356954 25 F 4.941843 4.528364 5.748519 2.816541 2.732371 26 S 4.044220 3.844007 5.331971 5.014184 4.502576 27 O 5.423128 4.939385 6.575923 5.623513 5.451396 28 O 4.046459 4.408075 5.631404 6.072260 5.176295 29 O 3.115307 2.467776 4.109383 4.570261 4.283557 21 22 23 24 25 21 H 0.000000 22 C 5.755277 0.000000 23 F 6.782668 1.333193 0.000000 24 F 5.176253 1.344330 2.162434 0.000000 25 F 5.051227 1.338920 2.162132 2.168956 0.000000 26 S 6.666120 1.842825 2.643015 2.634804 2.635903 27 O 7.546550 2.607544 2.965279 3.775921 3.013036 28 O 7.535670 2.605267 3.019521 2.943333 3.772169 29 O 5.816306 2.597667 3.769412 2.995375 2.934560 26 27 28 29 26 S 0.000000 27 O 1.468665 0.000000 28 O 1.468992 2.481356 0.000000 29 O 1.472132 2.479177 2.480734 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8317388 0.3155803 0.2960770 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1446.0513130380 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1446.0277768266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00597 SCF Done: E(RwB97XD) = -1273.82050134 A.U. after 10 cycles Convg = 0.6178D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.97D+01 3.08D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.77D+00 3.84D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.51D-01 5.04D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.89D-03 8.92D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.84D-05 9.80D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.20D-07 5.54D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 78 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.25D-09 4.76D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 6.52D-12 3.30D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.26D-14 2.15D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.65D-16 1.53D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 620 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.33 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 -0.000034746 -0.000060385 -0.000045084 2 6 0.000112589 0.000012869 -0.000018769 3 6 -0.000005918 -0.000017537 -0.000043654 4 6 0.000020239 0.000003590 0.000049530 5 6 0.000128343 0.000066587 0.000084965 6 6 0.000065864 -0.000054424 -0.000004475 7 1 0.000006695 0.000205597 0.000205640 8 1 0.000305649 0.000137231 0.000091394 9 1 0.000015797 -0.000048534 -0.000019494 10 1 0.000149318 -0.000148088 0.000000307 11 6 0.000092667 0.000218127 0.000133691 12 1 -0.000414408 -0.000235888 -0.000117395 13 1 0.000837507 -0.000315838 0.000115645 14 1 0.000280420 0.000785697 -0.000311788 15 6 -0.000284480 -0.000138312 -0.000087963 16 1 -0.000028381 -0.000160035 -0.000177748 17 1 -0.000523155 -0.000401140 -0.000267143 18 1 -0.000430165 -0.000037490 0.000238673 19 1 -0.000081337 -0.000016169 -0.000071355 20 1 0.000014297 0.000036102 -0.000074479 21 1 -0.000033191 -0.000094070 0.000079939 22 6 -0.000072856 0.000008400 -0.000067144 23 9 -0.000145356 0.000123746 -0.000120865 24 9 -0.000103964 0.000036121 -0.000093261 25 9 -0.000032116 -0.000109710 -0.000128028 26 16 0.000033229 0.000059229 0.000119963 27 8 0.000015216 0.000003201 0.000099086 28 8 0.000071342 0.000247892 0.000200279 29 8 0.000040902 -0.000106771 0.000229531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837507 RMS 0.000200551 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: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14984 NET REACTION COORDINATE UP TO THIS POINT = 4.64604 # 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 0.834155 0.751356 -0.443704 2 6 0 0.868091 0.041725 0.752412 3 6 0 0.851380 -1.532352 0.635285 4 6 0 2.161311 -0.968465 0.490192 5 6 0 2.641563 -0.748686 -0.930583 6 6 0 1.524616 0.074440 -1.586927 7 1 0 3.573012 -0.181225 -0.935639 8 1 0 2.818334 -1.706141 -1.426659 9 1 0 1.901242 0.802532 -2.306929 10 1 0 0.778219 -0.529444 -2.121211 11 6 0 0.480381 0.604317 2.093829 12 1 0 1.044763 0.107603 2.886557 13 1 0 0.680036 1.675403 2.155955 14 1 0 -0.586015 0.434761 2.262868 15 6 0 0.345703 2.131884 -0.592466 16 1 0 -0.179130 2.229032 -1.547567 17 1 0 -0.296381 2.458977 0.220354 18 1 0 1.232951 2.776901 -0.666312 19 1 0 0.564834 -1.961841 1.588084 20 1 0 0.336792 -1.933099 -0.229756 21 1 0 2.857794 -0.976624 1.321317 22 6 0 -2.668085 -1.214610 -0.282326 23 9 0 -3.519236 -2.158965 -0.683774 24 9 0 -1.674828 -1.147673 -1.185779 25 9 0 -2.137055 -1.603364 0.883598 26 16 0 -3.499812 0.421055 -0.112032 27 8 0 -4.588521 0.150022 0.835621 28 8 0 -3.924191 0.725674 -1.484969 29 8 0 -2.421924 1.276804 0.410559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391195 0.000000 3 C 2.525834 1.578517 0.000000 4 C 2.364591 1.661824 1.433507 0.000000 5 C 2.398729 2.569518 2.504163 1.515766 0.000000 6 C 1.497301 2.429939 2.823695 2.409866 1.534892 7 H 2.934799 3.196219 3.420618 2.155374 1.090704 8 H 3.307938 3.406880 2.854947 2.156423 1.092730 9 H 2.147766 3.317498 3.900066 3.320836 2.201971 10 H 2.111304 2.931215 2.934186 2.987492 2.222096 11 C 2.566291 1.505399 2.613493 2.805498 3.955805 12 H 3.398442 2.142458 2.791966 2.854324 4.225347 13 H 2.763303 2.161990 3.554081 3.458176 4.387541 14 H 3.072889 2.133162 2.929960 3.557980 4.692114 15 C 1.471929 2.539754 3.897398 3.752432 3.699051 16 H 2.104468 3.342288 4.469318 4.455795 4.147744 17 H 2.152917 2.735359 4.173755 4.226159 4.499474 18 H 2.076398 3.102756 4.517679 4.028291 3.805758 19 H 3.400314 2.191937 1.083695 2.177361 3.482561 20 H 2.738510 2.268669 1.083371 2.185798 2.684391 21 H 3.193169 2.306427 2.192071 1.084401 2.273712 22 C 4.019546 3.892763 3.650972 4.896982 5.369327 23 F 5.242100 5.114128 4.608128 5.921495 6.324970 24 F 3.232953 3.411406 3.137830 4.190102 4.342297 25 F 4.016780 3.428473 2.999573 4.362776 5.182365 26 S 4.359171 4.468750 4.827747 5.860183 6.305140 27 O 5.603900 5.458321 5.697634 6.850589 7.496750 28 O 4.871011 5.332882 5.692121 6.618512 6.752052 29 O 3.407038 3.530791 4.319303 5.104274 5.616063 6 7 8 9 10 6 C 0.000000 7 H 2.164594 0.000000 8 H 2.206776 1.770878 0.000000 9 H 1.091039 2.375505 2.812360 0.000000 10 H 1.098746 3.055766 2.455420 1.752093 0.000000 11 C 3.862533 4.399899 4.816437 4.628693 4.375006 12 H 4.499268 4.591802 5.003903 5.309310 5.055157 13 H 4.157591 4.623238 5.370501 4.708565 4.813018 14 H 4.405169 5.282744 5.457624 5.215817 4.691585 15 C 2.571355 3.985444 4.641144 2.669506 3.099484 16 H 2.747101 4.501373 4.948231 2.634290 2.975697 17 H 3.502615 4.824851 5.455484 3.736377 3.945675 18 H 2.869825 3.781393 4.815520 2.652616 3.640801 19 H 3.892084 4.311485 3.772575 4.959725 3.981980 20 H 2.698713 3.747058 2.764441 3.774364 2.396394 21 H 3.367489 2.497608 2.843435 4.152656 4.046678 22 C 4.576284 6.359716 5.626001 5.389492 3.965849 23 F 5.589653 7.367148 6.397008 6.386445 4.815567 24 F 3.448322 5.341948 4.534138 4.224755 2.697161 25 F 4.725077 6.159299 5.468430 5.681165 4.322152 26 S 5.247888 7.146041 6.795010 5.842472 4.820974 27 O 6.576085 8.358092 7.963966 7.240056 6.164935 28 O 5.488533 7.571808 7.167898 5.883638 4.908440 29 O 4.583754 6.314851 6.303461 5.128298 4.462432 11 12 13 14 15 11 C 0.000000 12 H 1.092552 0.000000 13 H 1.091305 1.767711 0.000000 14 H 1.092942 1.776360 1.775811 0.000000 15 C 3.093183 4.085339 2.806060 3.449820 0.000000 16 H 4.041586 5.065553 3.841972 4.231357 1.094123 17 H 2.748278 3.799509 2.305197 2.890191 1.086249 18 H 3.592334 4.447859 3.079644 4.168256 1.099413 19 H 2.616882 2.489771 3.683109 2.742897 4.643425 20 H 3.443565 3.791714 4.339438 3.559706 4.081142 21 H 2.957743 2.629183 3.531643 3.839055 4.431251 22 C 4.343667 5.057203 5.050475 3.678785 4.514214 23 F 5.598905 6.222112 6.356125 4.900399 5.775593 24 F 4.297700 5.055276 4.968132 3.947504 3.897443 25 F 3.631732 4.130764 4.506129 2.908963 4.721750 26 S 4.554266 5.453709 4.918158 3.759062 4.236241 27 O 5.242446 5.995167 5.641610 4.258893 5.505795 28 O 5.676511 6.647011 5.946194 5.027359 4.583228 29 O 3.421843 4.417636 3.581542 2.740556 3.065449 16 17 18 19 20 16 H 0.000000 17 H 1.786663 0.000000 18 H 1.752353 1.796136 0.000000 19 H 5.286701 4.707017 5.290025 0.000000 20 H 4.396150 4.460251 4.814331 1.832314 0.000000 21 H 5.265893 4.792108 4.547498 2.509877 3.110647 22 C 4.433328 4.401467 5.594433 3.809009 3.090028 23 F 5.581842 5.703476 6.851741 4.677588 3.889229 24 F 3.710814 4.109167 4.911955 3.656949 2.361671 25 F 4.942802 4.508945 5.739850 2.815139 2.732801 26 S 4.044313 3.811243 5.315663 5.008985 4.502824 27 O 5.426288 4.912464 6.560932 5.619896 5.452810 28 O 4.036024 4.367319 5.610155 6.067762 5.176931 29 O 3.125879 2.439599 4.094881 4.560275 4.280653 21 22 23 24 25 21 H 0.000000 22 C 5.758789 0.000000 23 F 6.788582 1.333201 0.000000 24 F 5.182611 1.344346 2.162536 0.000000 25 F 5.053011 1.338844 2.162354 2.168786 0.000000 26 S 6.665369 1.842870 2.642682 2.635224 2.635651 27 O 7.546711 2.607701 2.963673 3.776199 3.014358 28 O 7.534480 2.605543 3.021100 2.942546 3.772054 29 O 5.812301 2.597658 3.769107 2.997422 2.932624 26 27 28 29 26 S 0.000000 27 O 1.468603 0.000000 28 O 1.468962 2.481502 0.000000 29 O 1.472158 2.478802 2.480641 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8325420 0.3153520 0.2959441 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1446.0517503834 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1446.0282104958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00598 SCF Done: E(RwB97XD) = -1273.82075880 A.U. after 10 cycles Convg = 0.6325D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.97D+01 3.02D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.76D+00 3.97D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.50D-01 5.12D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.86D-03 8.70D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.83D-05 9.61D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.19D-07 5.67D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.24D-09 4.75D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 6.48D-12 3.38D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.27D-14 2.25D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.67D-16 1.55D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 618 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.35 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 -0.000017311 -0.000047260 -0.000042129 2 6 0.000096603 0.000018411 -0.000020374 3 6 0.000005605 -0.000012252 -0.000038969 4 6 0.000031913 -0.000000887 0.000041665 5 6 0.000119287 0.000050087 0.000070114 6 6 0.000071119 -0.000044958 -0.000004107 7 1 0.000021465 0.000158804 0.000167707 8 1 0.000258922 0.000108368 0.000075272 9 1 0.000033399 -0.000043004 -0.000017275 10 1 0.000140152 -0.000118969 -0.000002124 11 6 0.000058397 0.000184880 0.000147225 12 1 -0.000456695 -0.000183775 -0.000131143 13 1 0.000702491 -0.000297662 0.000075312 14 1 0.000347119 0.000784891 -0.000290067 15 6 -0.000233968 -0.000121861 -0.000071515 16 1 0.000004991 -0.000141219 -0.000169198 17 1 -0.000440105 -0.000384021 -0.000265091 18 1 -0.000397392 -0.000036657 0.000220496 19 1 -0.000059014 -0.000006996 -0.000059592 20 1 0.000018971 0.000036520 -0.000060665 21 1 -0.000013857 -0.000092664 0.000063343 22 6 -0.000055203 0.000012578 -0.000044392 23 9 -0.000105818 0.000107614 -0.000117365 24 9 -0.000085571 0.000072388 -0.000070810 25 9 -0.000086015 -0.000147082 -0.000148637 26 16 0.000007887 0.000045863 0.000127934 27 8 -0.000025824 -0.000040430 0.000073204 28 8 0.000073157 0.000238261 0.000211235 29 8 -0.000014707 -0.000098970 0.000279947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784891 RMS 0.000187230 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: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14982 NET REACTION COORDINATE UP TO THIS POINT = 4.79587 # 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 0.833622 0.748380 -0.446468 2 6 0 0.873677 0.041920 0.751867 3 6 0 0.851765 -1.532687 0.633694 4 6 0 2.162429 -0.968496 0.492185 5 6 0 2.646623 -0.746407 -0.927039 6 6 0 1.528352 0.072207 -1.587027 7 1 0 3.575052 -0.173852 -0.927942 8 1 0 2.830463 -1.702226 -1.423525 9 1 0 1.903335 0.800564 -2.307691 10 1 0 0.784877 -0.535065 -2.121730 11 6 0 0.487728 0.609469 2.091586 12 1 0 1.029967 0.094036 2.887732 13 1 0 0.717018 1.674434 2.159261 14 1 0 -0.584599 0.469598 2.249604 15 6 0 0.334532 2.124563 -0.596576 16 1 0 -0.179120 2.222204 -1.557603 17 1 0 -0.319439 2.441783 0.210704 18 1 0 1.217489 2.777151 -0.655957 19 1 0 0.562209 -1.962059 1.585613 20 1 0 0.337614 -1.931348 -0.232551 21 1 0 2.857453 -0.980901 1.324465 22 6 0 -2.671400 -1.213903 -0.285083 23 9 0 -3.524825 -2.154045 -0.691648 24 9 0 -1.678499 -1.143455 -1.188718 25 9 0 -2.140517 -1.610771 0.877981 26 16 0 -3.500514 0.422177 -0.104589 27 8 0 -4.591403 0.146500 0.839115 28 8 0 -3.921399 0.737663 -1.476127 29 8 0 -2.422490 1.272567 0.426467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391653 0.000000 3 C 2.523955 1.579188 0.000000 4 C 2.365262 1.658089 1.433938 0.000000 5 C 2.398397 2.565838 2.505123 1.515904 0.000000 6 C 1.496908 2.428980 2.822243 2.410029 1.535006 7 H 2.932195 3.188377 3.420736 2.154930 1.090780 8 H 3.308698 3.406374 2.859395 2.157446 1.092650 9 H 2.147360 3.316117 3.898923 3.322049 2.202679 10 H 2.110950 2.932295 2.931225 2.986312 2.222172 11 C 2.565280 1.505295 2.616640 2.802264 3.951117 12 H 3.403470 2.142209 2.785439 2.854836 4.227576 13 H 2.767850 2.161111 3.554031 3.442882 4.371395 14 H 3.059065 2.133704 2.946770 3.564099 4.691538 15 C 1.471565 2.538972 3.893144 3.754148 3.701006 16 H 2.105332 3.345994 4.468077 4.457023 4.146696 17 H 2.151520 2.734177 4.164979 4.227163 4.500727 18 H 2.075368 3.095426 4.513498 4.030014 3.812004 19 H 3.398456 2.192733 1.083675 2.177948 3.483678 20 H 2.733629 2.269412 1.083356 2.186842 2.686619 21 H 3.197266 2.304213 2.191898 1.084390 2.273480 22 C 4.020172 3.901273 3.654923 4.902069 5.376991 23 F 5.242161 5.123750 4.614884 5.928900 6.334321 24 F 3.231211 3.418272 3.142438 4.196281 4.351184 25 F 4.020605 3.439863 3.003252 4.367688 5.188635 26 S 4.359820 4.473439 4.827928 5.861659 6.311047 27 O 5.607663 5.466777 5.699995 6.854038 7.503706 28 O 4.865238 5.332989 5.691127 6.618021 6.755951 29 O 3.411606 3.533425 4.316612 5.103741 5.621756 6 7 8 9 10 6 C 0.000000 7 H 2.164236 0.000000 8 H 2.206997 1.770859 0.000000 9 H 1.091087 2.376517 2.811631 0.000000 10 H 1.098837 3.056253 2.456456 1.751980 0.000000 11 C 3.860537 4.388930 4.815428 4.625375 4.376104 12 H 4.502480 4.594408 5.005524 5.315484 5.054754 13 H 4.154523 4.595143 5.357689 4.703685 4.818026 14 H 4.397979 5.273853 5.465468 5.202720 4.689709 15 C 2.572619 3.986664 4.643041 2.672458 3.098795 16 H 2.745690 4.497929 4.947395 2.630648 2.974906 17 H 3.501579 4.827538 5.455767 3.738534 3.939719 18 H 2.877542 3.786885 4.822413 2.665616 3.647797 19 H 3.890670 4.311945 3.777221 4.958681 3.978728 20 H 2.695681 3.748782 2.772221 3.771078 2.391369 21 H 3.369322 2.497922 2.841212 4.156503 4.046059 22 C 4.581163 6.364993 5.639593 5.392329 3.972398 23 F 5.593970 7.374636 6.413226 6.387975 4.820764 24 F 3.452590 5.348639 4.549516 4.226209 2.703493 25 F 4.729617 6.163913 5.478680 5.684697 4.325892 26 S 5.254484 7.148203 6.806905 5.847941 4.832158 27 O 6.583547 8.361586 7.976304 7.246503 6.175397 28 O 5.491350 7.571536 7.179378 5.884130 4.917894 29 O 4.593928 6.316412 6.313903 5.139179 4.477504 11 12 13 14 15 11 C 0.000000 12 H 1.092494 0.000000 13 H 1.091469 1.768125 0.000000 14 H 1.092895 1.776254 1.775950 0.000000 15 C 3.089530 4.092318 2.818430 3.418253 0.000000 16 H 4.045020 5.074642 3.862408 4.210804 1.094050 17 H 2.747110 3.807794 2.336652 2.849025 1.086281 18 H 3.574967 4.448820 3.064622 4.124877 1.099551 19 H 2.621891 2.478274 3.684715 2.769298 4.638347 20 H 3.446723 3.783873 4.343544 3.574369 4.072215 21 H 2.955224 2.634197 3.511289 3.848058 4.438405 22 C 4.353542 5.047532 5.079240 3.689654 4.503111 23 F 5.611059 6.213853 6.385778 4.917255 5.762826 24 F 4.304146 5.048229 4.988783 3.952292 3.883666 25 F 3.648283 4.122794 4.538695 2.937714 4.717298 26 S 4.556791 5.439386 4.947801 3.747937 4.224659 27 O 5.251723 5.983259 5.679498 4.260088 5.498980 28 O 5.673219 6.631255 5.967285 5.008708 4.561803 29 O 3.417848 4.400707 3.608404 2.710430 3.061646 16 17 18 19 20 16 H 0.000000 17 H 1.787404 0.000000 18 H 1.752555 1.796029 0.000000 19 H 5.285588 4.696968 5.283384 0.000000 20 H 4.390305 4.444375 4.808681 1.832240 0.000000 21 H 5.271335 4.800820 4.553516 2.509784 3.110825 22 C 4.431433 4.375108 5.584758 3.809917 3.093809 23 F 5.576305 5.675419 6.841602 4.682587 3.895998 24 F 3.702955 4.081588 4.903237 3.658933 2.366378 25 F 4.946802 4.492748 5.734373 2.815825 2.734444 26 S 4.047593 3.781199 5.301836 5.004706 4.504074 27 O 5.433328 4.890083 6.549718 5.618096 5.455377 28 O 4.026805 4.327071 5.589308 6.063456 5.177770 29 O 3.141823 2.415873 4.084710 4.551358 4.279901 21 22 23 24 25 21 H 0.000000 22 C 5.763085 0.000000 23 F 6.795178 1.333228 0.000000 24 F 5.188195 1.344385 2.162704 0.000000 25 F 5.057250 1.338679 2.162220 2.168661 0.000000 26 S 6.665926 1.843031 2.642376 2.635579 2.635890 27 O 7.549308 2.607859 2.961981 3.776387 3.016017 28 O 7.533234 2.605704 3.022359 2.941396 3.772070 29 O 5.810535 2.598229 3.769217 2.999918 2.932067 26 27 28 29 26 S 0.000000 27 O 1.468541 0.000000 28 O 1.468942 2.481678 0.000000 29 O 1.472183 2.478406 2.480466 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8332837 0.3149792 0.2956760 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1445.8934582410 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1445.8699241681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00598 SCF Done: E(RwB97XD) = -1273.82099421 A.U. after 10 cycles Convg = 0.6396D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.97D+01 2.92D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.75D+00 4.10D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.50D-01 5.03D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.83D-03 8.57D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.78D-05 9.40D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.16D-07 5.74D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.21D-09 4.72D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 16 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 6.37D-12 3.36D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.22D-14 2.30D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.63D-16 1.56D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 619 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.34 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 -0.000009955 -0.000041015 -0.000037097 2 6 0.000092553 0.000027605 -0.000019602 3 6 0.000009768 -0.000003228 -0.000028807 4 6 0.000032393 -0.000003422 0.000035838 5 6 0.000105602 0.000032309 0.000060618 6 6 0.000072791 -0.000043141 -0.000006979 7 1 0.000030144 0.000115959 0.000139018 8 1 0.000217496 0.000076317 0.000066992 9 1 0.000049280 -0.000040881 -0.000013862 10 1 0.000134316 -0.000099458 -0.000012605 11 6 0.000048228 0.000201470 0.000149856 12 1 -0.000417004 -0.000102999 -0.000139072 13 1 0.000646711 -0.000293962 0.000069963 14 1 0.000263452 0.000674456 -0.000325248 15 6 -0.000200591 -0.000103727 -0.000085245 16 1 0.000031841 -0.000119702 -0.000150214 17 1 -0.000342517 -0.000349917 -0.000240923 18 1 -0.000351477 -0.000039932 0.000204024 19 1 -0.000047202 -0.000002021 -0.000044769 20 1 0.000018287 0.000031645 -0.000045021 21 1 -0.000007172 -0.000079397 0.000054072 22 6 -0.000063019 0.000009658 -0.000052168 23 9 -0.000088317 0.000111624 -0.000162120 24 9 -0.000071799 0.000096938 -0.000037172 25 9 -0.000051036 -0.000106047 -0.000106045 26 16 -0.000027296 0.000034389 0.000133287 27 8 -0.000064414 -0.000085600 0.000046378 28 8 0.000068037 0.000223804 0.000228944 29 8 -0.000079101 -0.000121725 0.000317958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674456 RMS 0.000169731 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: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14979 NET REACTION COORDINATE UP TO THIS POINT = 4.94565 # 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 0.833752 0.745393 -0.449532 2 6 0 0.879536 0.042328 0.751069 3 6 0 0.852427 -1.532862 0.632318 4 6 0 2.163862 -0.968622 0.494127 5 6 0 2.651773 -0.744916 -0.923724 6 6 0 1.532661 0.069817 -1.587361 7 1 0 3.577634 -0.168097 -0.920965 8 1 0 2.841688 -1.699401 -1.420328 9 1 0 1.906542 0.798410 -2.308433 10 1 0 0.791947 -0.540304 -2.122822 11 6 0 0.494079 0.614864 2.088713 12 1 0 1.013401 0.081985 2.888585 13 1 0 0.752474 1.672943 2.162291 14 1 0 -0.583605 0.503913 2.233931 15 6 0 0.324340 2.117266 -0.601026 16 1 0 -0.178150 2.215907 -1.567727 17 1 0 -0.340813 2.424715 0.200945 18 1 0 1.202906 2.777148 -0.645786 19 1 0 0.559880 -1.961813 1.583500 20 1 0 0.338657 -1.929713 -0.234959 21 1 0 2.857483 -0.984957 1.327490 22 6 0 -2.674398 -1.212476 -0.287610 23 9 0 -3.528857 -2.149026 -0.700339 24 9 0 -1.681529 -1.136907 -1.190889 25 9 0 -2.143537 -1.617236 0.872645 26 16 0 -3.502730 0.422830 -0.095972 27 8 0 -4.596768 0.140251 0.841952 28 8 0 -3.918701 0.750598 -1.466109 29 8 0 -2.425952 1.267960 0.446017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392063 0.000000 3 C 2.522141 1.579892 0.000000 4 C 2.365911 1.654549 1.434338 0.000000 5 C 2.398141 2.562325 2.505947 1.516048 0.000000 6 C 1.496506 2.428082 2.821041 2.410262 1.535128 7 H 2.930120 3.181149 3.420822 2.154548 1.090847 8 H 3.309271 3.405676 2.863259 2.158385 1.092577 9 H 2.146906 3.314658 3.897949 3.323095 2.203326 10 H 2.110608 2.933663 2.929100 2.985637 2.222308 11 C 2.564196 1.505213 2.619584 2.799697 3.947077 12 H 3.408139 2.142071 2.779277 2.856705 4.231043 13 H 2.772828 2.160231 3.553589 3.428214 4.356244 14 H 3.044370 2.133711 2.962398 3.569853 4.690205 15 C 1.471219 2.538065 3.888888 3.755783 3.703129 16 H 2.106351 3.349620 4.467164 4.458417 4.146043 17 H 2.150080 2.732701 4.155998 4.227776 4.501890 18 H 2.074323 3.087882 4.509165 4.031579 3.818560 19 H 3.396644 2.193559 1.083665 2.178513 3.484684 20 H 2.728984 2.270186 1.083337 2.187838 2.688614 21 H 3.201157 2.302141 2.191738 1.084376 2.273302 22 C 4.020769 3.909454 3.658881 4.907070 5.384361 23 F 5.241462 5.132499 4.620745 5.935247 6.342051 24 F 3.227894 3.423572 3.146712 4.201742 4.359190 25 F 4.024228 3.450782 3.006771 4.372375 5.194504 26 S 4.362812 4.479566 4.829341 5.864693 6.318758 27 O 5.614684 5.477933 5.704120 6.859789 7.512821 28 O 4.859965 5.332972 5.690452 6.617840 6.760315 29 O 3.420637 3.538570 4.315910 5.105978 5.631266 6 7 8 9 10 6 C 0.000000 7 H 2.163932 0.000000 8 H 2.207167 1.770839 0.000000 9 H 1.091137 2.377341 2.811100 0.000000 10 H 1.098919 3.056640 2.457323 1.751835 0.000000 11 C 3.858659 4.379440 4.814609 4.622081 4.377232 12 H 4.505982 4.598967 5.008263 5.321651 5.054749 13 H 4.151938 4.569182 5.345342 4.699368 4.823092 14 H 4.389680 5.265062 5.471822 5.188510 4.686558 15 C 2.573896 3.988630 4.644916 2.675441 3.097935 16 H 2.744623 4.495296 4.946795 2.627524 2.974209 17 H 3.500498 4.830692 5.455747 3.740649 3.933749 18 H 2.885297 3.793352 4.829597 2.678601 3.654588 19 H 3.889497 4.312378 3.781335 4.957769 3.976351 20 H 2.693095 3.750316 2.779084 3.768317 2.387458 21 H 3.371062 2.498285 2.839223 4.159883 4.045838 22 C 4.586172 6.370225 5.652199 5.395590 3.979368 23 F 5.597235 7.380716 6.426849 6.388811 4.825018 24 F 3.456065 5.354460 4.563829 4.227127 2.709708 25 F 4.734153 6.168374 5.487890 5.688386 4.330089 26 S 5.263461 7.152717 6.819782 5.856302 4.845617 27 O 6.593665 8.368023 7.989547 7.256111 6.187996 28 O 5.495044 7.572068 7.190789 5.886022 4.928276 29 O 4.608773 6.322495 6.327441 5.155384 4.497070 11 12 13 14 15 11 C 0.000000 12 H 1.092452 0.000000 13 H 1.091657 1.768257 0.000000 14 H 1.093069 1.776801 1.776759 0.000000 15 C 3.085567 4.098117 2.831368 3.385890 0.000000 16 H 4.047812 5.082532 3.882512 4.189023 1.093954 17 H 2.745227 3.813881 2.367977 2.807394 1.086330 18 H 3.557442 4.448775 3.050812 4.080685 1.099694 19 H 2.626562 2.466989 3.685586 2.794713 4.633198 20 H 3.449417 3.776074 4.347089 3.587272 4.063527 21 H 2.953737 2.641216 3.491759 3.857390 4.445197 22 C 4.361803 5.036239 5.105988 3.698050 4.491975 23 F 5.621558 6.204022 6.413416 4.931788 5.749630 24 F 4.307871 5.038894 5.006340 3.953115 3.867957 25 F 3.663073 4.113103 4.568955 2.964078 4.712603 26 S 4.558970 5.423946 4.976876 3.735815 4.215763 27 O 5.262736 5.972110 5.718989 4.263254 5.496188 28 O 5.668139 6.613322 5.986308 4.987385 4.540875 29 O 3.413439 4.381988 3.634832 2.678553 3.062961 16 17 18 19 20 16 H 0.000000 17 H 1.788368 0.000000 18 H 1.752793 1.795615 0.000000 19 H 5.284719 4.686612 5.276452 0.000000 20 H 4.385148 4.428627 4.803150 1.832147 0.000000 21 H 5.276635 4.808749 4.559043 2.509735 3.110996 22 C 4.429871 4.348961 5.574843 3.810920 3.097693 23 F 5.570659 5.647571 6.830795 4.687083 3.901582 24 F 3.693713 4.052144 4.892538 3.660823 2.371391 25 F 4.950873 4.476423 5.728431 2.816471 2.736003 26 S 4.053889 3.754121 5.290380 5.001195 4.506665 27 O 5.444179 4.872661 6.542386 5.617792 5.459204 28 O 4.018604 4.287542 5.568725 6.059288 5.179275 29 O 3.163287 2.397071 4.079007 4.543181 4.281578 21 22 23 24 25 21 H 0.000000 22 C 5.767324 0.000000 23 F 6.800918 1.333257 0.000000 24 F 5.193068 1.344401 2.162787 0.000000 25 F 5.061310 1.338595 2.162451 2.168488 0.000000 26 S 6.667865 1.843118 2.642043 2.635981 2.635811 27 O 7.554317 2.607928 2.959711 3.776532 3.017955 28 O 7.532132 2.605917 3.024268 2.939959 3.771951 29 O 5.810965 2.598556 3.769128 3.002834 2.930209 26 27 28 29 26 S 0.000000 27 O 1.468493 0.000000 28 O 1.468924 2.481822 0.000000 29 O 1.472225 2.478091 2.480360 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8342605 0.3145008 0.2953382 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1445.6843415204 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1445.6608146183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00598 SCF Done: E(RwB97XD) = -1273.82120959 A.U. after 10 cycles Convg = 0.6511D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.97D+01 2.81D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.75D+00 3.84D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.50D-01 4.55D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.78D-03 8.61D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.66D-05 9.01D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 2.08D-07 5.71D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 78 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.16D-09 4.65D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 14 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 6.11D-12 3.27D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 3.11D-14 2.34D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.55D-16 1.59D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 618 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.32 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 0.000008652 -0.000035568 -0.000044916 2 6 0.000094019 0.000010604 -0.000019895 3 6 0.000009395 -0.000004215 -0.000024068 4 6 0.000031895 -0.000000355 0.000033845 5 6 0.000096432 0.000015230 0.000051666 6 6 0.000077223 -0.000040757 -0.000008809 7 1 0.000040413 0.000077731 0.000113806 8 1 0.000182014 0.000047547 0.000061082 9 1 0.000065660 -0.000039866 -0.000012521 10 1 0.000132930 -0.000083116 -0.000022236 11 6 0.000021612 0.000178568 0.000144576 12 1 -0.000423610 -0.000055614 -0.000148174 13 1 0.000526404 -0.000293591 0.000052054 14 1 0.000299248 0.000637280 -0.000314714 15 6 -0.000159400 -0.000086845 -0.000089151 16 1 0.000044853 -0.000101118 -0.000133365 17 1 -0.000383145 -0.000320886 -0.000217853 18 1 -0.000308696 -0.000046622 0.000177532 19 1 -0.000038081 0.000007523 -0.000036707 20 1 0.000024388 0.000022803 -0.000036816 21 1 -0.000000317 -0.000067547 0.000047445 22 6 -0.000042431 0.000019148 -0.000041481 23 9 -0.000042898 0.000106557 -0.000148834 24 9 -0.000057624 0.000134160 -0.000017188 25 9 -0.000067390 -0.000110950 -0.000120366 26 16 -0.000053199 0.000028923 0.000133069 27 8 -0.000079258 -0.000113671 0.000017118 28 8 0.000066606 0.000214718 0.000251392 29 8 -0.000065694 -0.000100071 0.000353507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637280 RMS 0.000160465 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: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14981 NET REACTION COORDINATE UP TO THIS POINT = 5.09546 # 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 0.834145 0.742462 -0.452795 2 6 0 0.885177 0.042790 0.750052 3 6 0 0.853237 -1.532978 0.631168 4 6 0 2.165399 -0.968708 0.496047 5 6 0 2.656742 -0.744168 -0.920651 6 6 0 1.537355 0.067528 -1.587831 7 1 0 3.580674 -0.164182 -0.914879 8 1 0 2.851420 -1.697705 -1.417102 9 1 0 1.910764 0.796401 -2.308946 10 1 0 0.799279 -0.544796 -2.124563 11 6 0 0.499485 0.620471 2.085361 12 1 0 0.995931 0.071994 2.889104 13 1 0 0.784928 1.671300 2.164532 14 1 0 -0.582502 0.537544 2.217626 15 6 0 0.314382 2.110012 -0.605664 16 1 0 -0.176229 2.210057 -1.578183 17 1 0 -0.362825 2.407113 0.190403 18 1 0 1.188380 2.777105 -0.635112 19 1 0 0.557782 -1.961233 1.581748 20 1 0 0.340036 -1.928491 -0.237032 21 1 0 2.857721 -0.988525 1.330393 22 6 0 -2.676847 -1.210730 -0.290006 23 9 0 -3.531678 -2.143633 -0.710214 24 9 0 -1.683549 -1.128669 -1.192264 25 9 0 -2.146664 -1.624462 0.867249 26 16 0 -3.504888 0.423358 -0.086307 27 8 0 -4.602719 0.132859 0.844665 28 8 0 -3.915144 0.764461 -1.454895 29 8 0 -2.429793 1.262826 0.468096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392474 0.000000 3 C 2.520509 1.580570 0.000000 4 C 2.366567 1.651247 1.434723 0.000000 5 C 2.398086 2.559100 2.506590 1.516201 0.000000 6 C 1.496111 2.427270 2.820212 2.410554 1.535254 7 H 2.928983 3.174986 3.420932 2.154292 1.090902 8 H 3.309637 3.404701 2.866231 2.159213 1.092519 9 H 2.146466 3.313190 3.897261 3.323919 2.203906 10 H 2.110227 2.935310 2.928048 2.985562 2.222458 11 C 2.563028 1.505166 2.622434 2.797620 3.943615 12 H 3.412329 2.142117 2.773910 2.859623 4.235404 13 H 2.777690 2.159363 3.552924 3.414555 4.342410 14 H 3.029856 2.133691 2.977459 3.575416 4.688739 15 C 1.470958 2.537159 3.884777 3.757466 3.705699 16 H 2.107413 3.353252 4.466692 4.459843 4.145542 17 H 2.148838 2.731435 4.146975 4.228653 4.503643 18 H 2.073281 3.080112 4.504731 4.033014 3.825831 19 H 3.394953 2.194315 1.083650 2.179056 3.485524 20 H 2.724827 2.271005 1.083317 2.188730 2.690182 21 H 3.204830 2.300291 2.191644 1.084360 2.273169 22 C 4.021010 3.916765 3.662498 4.911599 5.390970 23 F 5.239868 5.140178 4.625979 5.940724 6.348175 24 F 3.222845 3.426844 3.150183 4.205994 4.365746 25 F 4.028656 3.462012 3.010566 4.377407 5.200405 26 S 4.366160 4.485198 4.830659 5.867635 6.326526 27 O 5.622679 5.489451 5.708594 6.866034 7.522320 28 O 4.853909 5.331573 5.689230 6.616876 6.763953 29 O 3.431051 3.543587 4.315252 5.108456 5.641762 6 7 8 9 10 6 C 0.000000 7 H 2.163724 0.000000 8 H 2.207252 1.770800 0.000000 9 H 1.091191 2.377970 2.810833 0.000000 10 H 1.098990 3.056854 2.457841 1.751629 0.000000 11 C 3.856845 4.371595 4.813812 4.618722 4.378490 12 H 4.509557 4.605102 5.011795 5.327421 5.055290 13 H 4.149513 4.546203 5.333731 4.695206 4.827797 14 H 4.381348 5.257094 5.477172 5.174287 4.683523 15 C 2.575277 3.992021 4.646902 2.678652 3.096802 16 H 2.743519 4.493473 4.946030 2.624496 2.973106 17 H 3.499494 4.835741 5.455729 3.743040 3.927254 18 H 2.893313 3.801646 4.837472 2.691978 3.661269 19 H 3.888659 4.312819 3.784617 4.957077 3.975092 20 H 2.691156 3.751532 2.784398 3.766304 2.385013 21 H 3.372631 2.498689 2.837552 4.162629 4.046084 22 C 4.591056 6.375130 5.662969 5.399154 3.986542 23 F 5.599512 7.385503 6.437583 6.389046 4.828441 24 F 3.458553 5.359031 4.576057 4.227524 2.715607 25 F 4.739435 6.173394 5.495859 5.693111 4.335342 26 S 5.273083 7.157997 6.831733 5.865882 4.859801 27 O 6.604682 8.375688 8.001921 7.267119 6.201380 28 O 5.498466 7.572402 7.200699 5.888261 4.938460 29 O 4.625348 6.330457 6.341130 5.173969 4.518438 11 12 13 14 15 11 C 0.000000 12 H 1.092377 0.000000 13 H 1.091782 1.768419 0.000000 14 H 1.093192 1.777378 1.777100 0.000000 15 C 3.081333 4.102613 2.843918 3.353808 0.000000 16 H 4.050299 5.089393 3.901538 4.167796 1.093847 17 H 2.743453 3.818637 2.399155 2.766438 1.086555 18 H 3.539297 4.446883 3.037036 4.036059 1.099887 19 H 2.631011 2.456658 3.685990 2.819304 4.628072 20 H 3.451976 3.768935 4.350164 3.599688 4.055373 21 H 2.952985 2.649631 3.473748 3.866679 4.451722 22 C 4.368609 5.024084 5.129789 3.705531 4.480448 23 F 5.630789 6.193815 6.438242 4.945564 5.735556 24 F 4.309055 5.027800 5.020088 3.951699 3.850310 25 F 3.677720 4.103872 4.597741 2.990718 4.708770 26 S 4.559605 5.406839 5.002616 3.723102 4.207299 27 O 5.273479 5.960564 5.756353 4.267428 5.494586 28 O 5.660662 6.593064 6.001107 4.964414 4.518915 29 O 3.407174 4.360613 3.657756 2.645633 3.066135 16 17 18 19 20 16 H 0.000000 17 H 1.789286 0.000000 18 H 1.753021 1.795719 0.000000 19 H 5.284278 4.676089 5.269153 0.000000 20 H 4.380957 4.412955 4.797998 1.832061 0.000000 21 H 5.281628 4.816830 4.563977 2.509793 3.111124 22 C 4.428800 4.321375 5.564342 3.811763 3.101543 23 F 5.564801 5.618010 6.818962 4.691486 3.906450 24 F 3.683482 4.019682 4.879904 3.662222 2.376358 25 F 4.956438 4.460247 5.723058 2.817437 2.737800 26 S 4.061768 3.726180 5.279022 4.997396 4.509695 27 O 5.456992 4.855615 6.535947 5.617765 5.463521 28 O 4.010540 4.245502 5.546957 6.054558 5.180900 29 O 3.187955 2.378837 4.074468 4.534355 4.284117 21 22 23 24 25 21 H 0.000000 22 C 5.771179 0.000000 23 F 6.806083 1.333274 0.000000 24 F 5.196785 1.344412 2.162892 0.000000 25 F 5.065845 1.338472 2.162450 2.168382 0.000000 26 S 6.669576 1.843200 2.641859 2.636134 2.635831 27 O 7.559868 2.608006 2.957566 3.776518 3.020082 28 O 7.530105 2.606093 3.026318 2.938185 3.771846 29 O 5.811191 2.598890 3.769154 3.005482 2.928466 26 27 28 29 26 S 0.000000 27 O 1.468445 0.000000 28 O 1.468909 2.481866 0.000000 29 O 1.472378 2.477950 2.480429 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8352852 0.3140560 0.2950307 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1445.5079992827 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1445.4844783635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00597 SCF Done: E(RwB97XD) = -1273.82141455 A.U. after 10 cycles Convg = 0.6645D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.97D+01 2.71D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.74D+00 3.94D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.50D-01 4.57D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.72D-03 8.36D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.52D-05 8.58D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.98D-07 5.56D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.10D-09 4.78D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 15 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.80D-12 3.22D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.97D-14 2.30D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 1 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.47D-16 1.57D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 618 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.33 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 0.000005227 -0.000033016 -0.000044669 2 6 0.000072511 0.000017770 -0.000022893 3 6 0.000010707 -0.000001948 -0.000018781 4 6 0.000031506 -0.000000462 0.000032246 5 6 0.000086461 0.000005697 0.000048699 6 6 0.000078782 -0.000037925 -0.000010632 7 1 0.000048879 0.000049366 0.000096704 8 1 0.000152623 0.000024918 0.000059391 9 1 0.000079184 -0.000034097 -0.000006968 10 1 0.000136591 -0.000068457 -0.000035552 11 6 -0.000008213 0.000182370 0.000105009 12 1 -0.000418244 -0.000021463 -0.000143873 13 1 0.000469243 -0.000257586 0.000041596 14 1 0.000336527 0.000557401 -0.000295676 15 6 -0.000163108 -0.000092025 -0.000084317 16 1 0.000059337 -0.000092365 -0.000130961 17 1 -0.000304940 -0.000314623 -0.000243838 18 1 -0.000315358 -0.000049555 0.000189934 19 1 -0.000033599 0.000014083 -0.000029103 20 1 0.000028702 0.000015909 -0.000030093 21 1 0.000002415 -0.000054614 0.000045531 22 6 -0.000032787 0.000018008 -0.000042670 23 9 -0.000022898 0.000119013 -0.000167323 24 9 -0.000045289 0.000147694 0.000002226 25 9 -0.000044734 -0.000103903 -0.000105272 26 16 -0.000048061 0.000047738 0.000151428 27 8 -0.000069560 -0.000123786 0.000013243 28 8 0.000088597 0.000221120 0.000281263 29 8 -0.000180500 -0.000135262 0.000345349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557401 RMS 0.000153902 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: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14981 NET REACTION COORDINATE UP TO THIS POINT = 5.24527 # 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 0.834752 0.739330 -0.456373 2 6 0 0.890922 0.043293 0.748801 3 6 0 0.854258 -1.533105 0.630186 4 6 0 2.167121 -0.968854 0.498003 5 6 0 2.661803 -0.744112 -0.917643 6 6 0 1.542625 0.065140 -1.588450 7 1 0 3.584277 -0.161756 -0.909242 8 1 0 2.860316 -1.697019 -1.413670 9 1 0 1.916175 0.794520 -2.309078 10 1 0 0.807375 -0.548858 -2.127248 11 6 0 0.504937 0.626030 2.081746 12 1 0 0.979259 0.063679 2.889109 13 1 0 0.815214 1.669493 2.166344 14 1 0 -0.580020 0.568493 2.202128 15 6 0 0.304382 2.102337 -0.610954 16 1 0 -0.173382 2.204225 -1.589519 17 1 0 -0.385284 2.388956 0.178521 18 1 0 1.173358 2.776820 -0.623784 19 1 0 0.555776 -1.960308 1.580277 20 1 0 0.341761 -1.927597 -0.238866 21 1 0 2.858111 -0.991703 1.333352 22 6 0 -2.678749 -1.207854 -0.292194 23 9 0 -3.532910 -2.137700 -0.720527 24 9 0 -1.684883 -1.118047 -1.193076 25 9 0 -2.148967 -1.630364 0.862009 26 16 0 -3.508554 0.423903 -0.075984 27 8 0 -4.610369 0.123489 0.847030 28 8 0 -3.912323 0.778775 -1.442954 29 8 0 -2.436980 1.258796 0.492058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392864 0.000000 3 C 2.518918 1.581279 0.000000 4 C 2.367263 1.648036 1.435082 0.000000 5 C 2.398225 2.555986 2.507091 1.516336 0.000000 6 C 1.495732 2.426507 2.819677 2.410897 1.535392 7 H 2.928641 3.169435 3.421030 2.154085 1.090949 8 H 3.309852 3.403451 2.868533 2.159916 1.092466 9 H 2.145935 3.311512 3.896765 3.324480 2.204414 10 H 2.109976 2.937564 2.928204 2.986176 2.222649 11 C 2.561965 1.505094 2.625055 2.795488 3.940266 12 H 3.416086 2.142227 2.769130 2.862609 4.239675 13 H 2.782846 2.158631 3.552174 3.401748 4.329706 14 H 3.016354 2.133463 2.990798 3.579701 4.686717 15 C 1.470706 2.536262 3.880622 3.759228 3.708606 16 H 2.108618 3.357099 4.466628 4.461405 4.145164 17 H 2.147753 2.730578 4.137998 4.229861 4.505822 18 H 2.072208 3.071796 4.499968 4.034358 3.833899 19 H 3.393202 2.195015 1.083636 2.179617 3.486271 20 H 2.720818 2.271887 1.083294 2.189543 2.691462 21 H 3.208360 2.298423 2.191572 1.084342 2.273064 22 C 4.020344 3.923211 3.665884 4.915687 5.397011 23 F 5.236749 5.146449 4.630032 5.944860 6.352590 24 F 3.215764 3.428465 3.153378 4.209506 4.371426 25 F 4.031893 3.472012 3.013728 4.381633 5.205392 26 S 4.371326 4.492274 4.833496 5.872182 6.336083 27 O 5.632713 5.502752 5.714321 6.873820 7.533345 28 O 4.848671 5.330655 5.688847 6.616733 6.768623 29 O 3.445808 3.552224 4.318105 5.114704 5.656543 6 7 8 9 10 6 C 0.000000 7 H 2.163596 0.000000 8 H 2.207275 1.770763 0.000000 9 H 1.091256 2.378354 2.810858 0.000000 10 H 1.099040 3.056889 2.458055 1.751332 0.000000 11 C 3.855091 4.364511 4.812723 4.615119 4.380349 12 H 4.512861 4.611336 5.015211 5.332269 5.056539 13 H 4.147475 4.525529 5.322814 4.691172 4.832812 14 H 4.373496 5.249310 5.481099 5.160723 4.681542 15 C 2.576609 3.996599 4.648898 2.681770 3.095316 16 H 2.742328 4.492287 4.945094 2.621313 2.971616 17 H 3.498448 4.842187 5.455656 3.745276 3.920428 18 H 2.901748 3.811725 4.846131 2.705829 3.668035 19 H 3.888076 4.313272 3.787339 4.956495 3.975076 20 H 2.689694 3.752534 2.788628 3.764901 2.384052 21 H 3.374070 2.499072 2.836126 4.164749 4.046898 22 C 4.595736 6.379699 5.672585 5.402837 3.994340 23 F 5.600611 7.388797 6.445772 6.388578 4.831289 24 F 3.460211 5.362752 4.587232 4.227409 2.721765 25 F 4.744189 6.177721 5.502370 5.697476 4.341114 26 S 5.284948 7.165582 6.844722 5.878074 4.876596 27 O 6.617726 8.385588 8.014745 7.280596 6.216939 28 O 5.503353 7.574197 7.211036 5.892521 4.950395 29 O 4.646566 6.343276 6.358457 5.197295 4.544690 11 12 13 14 15 11 C 0.000000 12 H 1.092271 0.000000 13 H 1.091900 1.768598 0.000000 14 H 1.093130 1.777113 1.777684 0.000000 15 C 3.077391 4.106340 2.856866 3.323894 0.000000 16 H 4.053271 5.095943 3.920429 4.149405 1.093723 17 H 2.742748 3.823111 2.431103 2.728918 1.086766 18 H 3.520309 4.442885 3.023119 3.992094 1.100096 19 H 2.634996 2.447224 3.685952 2.841051 4.622746 20 H 3.454400 3.762421 4.352959 3.610900 4.047248 21 H 2.952047 2.657874 3.456771 3.874239 4.458132 22 C 4.374309 5.011837 5.150856 3.712374 4.467442 23 F 5.638718 6.183463 6.460257 4.958322 5.719679 24 F 4.308315 5.015812 5.030564 3.948741 3.829741 25 F 3.690837 4.094473 4.623496 3.015375 4.703360 26 S 4.561224 5.390919 5.027375 3.713087 4.200216 27 O 5.286154 5.951269 5.793761 4.275282 5.495119 28 O 5.653231 6.573105 6.014151 4.943186 4.497181 29 O 3.403289 4.341065 3.680852 2.617090 3.072989 16 17 18 19 20 16 H 0.000000 17 H 1.790250 0.000000 18 H 1.753345 1.795409 0.000000 19 H 5.284186 4.665470 5.261147 0.000000 20 H 4.377396 4.397208 4.792834 1.831980 0.000000 21 H 5.286500 4.825153 4.568428 2.509963 3.111235 22 C 4.427437 4.291689 5.552144 3.812412 3.105536 23 F 5.558227 5.586273 6.805205 4.694946 3.910143 24 F 3.671416 3.983630 4.864527 3.663529 2.381843 25 F 4.961552 4.442147 5.715653 2.817873 2.739343 26 S 4.072310 3.698786 5.268453 4.994642 4.514534 27 O 5.472941 4.840515 6.531076 5.618623 5.468978 28 O 4.004131 4.202602 5.525157 6.050323 5.183774 29 O 3.217246 2.363265 4.072350 4.528073 4.290542 21 22 23 24 25 21 H 0.000000 22 C 5.774594 0.000000 23 F 6.810057 1.333294 0.000000 24 F 5.199769 1.344404 2.162914 0.000000 25 F 5.069604 1.338421 2.162662 2.168230 0.000000 26 S 6.672675 1.843354 2.641560 2.636528 2.635967 27 O 7.566925 2.607961 2.954848 3.776495 3.022371 28 O 7.528694 2.606271 3.028479 2.936301 3.771768 29 O 5.814680 2.599589 3.769298 3.009104 2.926954 26 27 28 29 26 S 0.000000 27 O 1.468400 0.000000 28 O 1.468867 2.482075 0.000000 29 O 1.472409 2.477609 2.480187 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8365149 0.3135139 0.2946679 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1445.2809182392 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1445.2574050798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00597 SCF Done: E(RwB97XD) = -1273.82160768 A.U. after 10 cycles Convg = 0.6703D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.96D+01 2.63D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.73D+00 4.07D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.50D-01 4.52D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.68D-03 8.43D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.50D-05 8.32D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.97D-07 5.58D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.09D-09 4.83D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.75D-12 3.16D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.93D-14 2.37D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.47D-16 1.59D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 617 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.33 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 0.000002173 -0.000027642 -0.000039996 2 6 0.000066869 0.000020640 -0.000023432 3 6 0.000017476 -0.000003263 -0.000015388 4 6 0.000034087 -0.000002984 0.000027785 5 6 0.000081209 -0.000003982 0.000044257 6 6 0.000080732 -0.000035884 -0.000011038 7 1 0.000056300 0.000025556 0.000082715 8 1 0.000130869 0.000007534 0.000055476 9 1 0.000091456 -0.000028468 0.000000367 10 1 0.000138300 -0.000055506 -0.000046073 11 6 0.000027329 0.000125571 0.000099688 12 1 -0.000337392 0.000005009 -0.000138154 13 1 0.000382013 -0.000229277 0.000029507 14 1 0.000251086 0.000539793 -0.000255991 15 6 -0.000148399 -0.000067517 -0.000096185 16 1 0.000076118 -0.000088724 -0.000127650 17 1 -0.000273305 -0.000314929 -0.000273688 18 1 -0.000319743 -0.000061620 0.000182053 19 1 -0.000027616 0.000017267 -0.000024118 20 1 0.000032875 0.000009850 -0.000026217 21 1 0.000007354 -0.000046430 0.000042471 22 6 -0.000015154 0.000035002 -0.000028721 23 9 0.000013639 0.000119977 -0.000148822 24 9 -0.000037306 0.000181802 0.000014594 25 9 -0.000080485 -0.000109158 -0.000125532 26 16 -0.000087959 0.000031812 0.000150136 27 8 -0.000076698 -0.000134892 -0.000011569 28 8 0.000058647 0.000201960 0.000281697 29 8 -0.000144474 -0.000111497 0.000381831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539793 RMS 0.000143728 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: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14976 NET REACTION COORDINATE UP TO THIS POINT = 5.39503 # 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 0.835557 0.736134 -0.460245 2 6 0 0.896171 0.043826 0.747270 3 6 0 0.855430 -1.533204 0.629286 4 6 0 2.168924 -0.968952 0.499928 5 6 0 2.666868 -0.744578 -0.914763 6 6 0 1.548335 0.062750 -1.589227 7 1 0 3.588328 -0.160586 -0.904125 8 1 0 2.868360 -1.697159 -1.410123 9 1 0 1.922576 0.792836 -2.308887 10 1 0 0.815994 -0.552415 -2.130717 11 6 0 0.509099 0.631442 2.077730 12 1 0 0.962642 0.057200 2.888552 13 1 0 0.841975 1.667613 2.167369 14 1 0 -0.578302 0.597777 2.186036 15 6 0 0.294860 2.094581 -0.616978 16 1 0 -0.169670 2.198425 -1.601535 17 1 0 -0.407226 2.370548 0.165538 18 1 0 1.158410 2.776383 -0.612716 19 1 0 0.553986 -1.959177 1.578979 20 1 0 0.343870 -1.927094 -0.240564 21 1 0 2.858575 -0.994319 1.336292 22 6 0 -2.680228 -1.204437 -0.293989 23 9 0 -3.532994 -2.131395 -0.731285 24 9 0 -1.685592 -1.105668 -1.193061 25 9 0 -2.151074 -1.636181 0.857001 26 16 0 -3.512415 0.424375 -0.064427 27 8 0 -4.618620 0.113288 0.849691 28 8 0 -3.909282 0.793924 -1.429510 29 8 0 -2.444558 1.254060 0.518481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393218 0.000000 3 C 2.517413 1.581962 0.000000 4 C 2.367936 1.645235 1.435402 0.000000 5 C 2.398498 2.553292 2.507453 1.516457 0.000000 6 C 1.495360 2.425880 2.819395 2.411246 1.535512 7 H 2.928974 3.164901 3.421134 2.153956 1.090986 8 H 3.309905 3.402190 2.870184 2.160507 1.092424 9 H 2.145299 3.309776 3.896425 3.324760 2.204812 10 H 2.109792 2.940194 2.929355 2.987343 2.222882 11 C 2.561025 1.505072 2.627476 2.793876 3.937564 12 H 3.419290 2.142356 2.764989 2.865944 4.244106 13 H 2.787839 2.157847 3.551213 3.390078 4.318383 14 H 3.003488 2.133303 3.003355 3.583972 4.684869 15 C 1.470475 2.535418 3.876628 3.760961 3.711592 16 H 2.109815 3.360833 4.466817 4.462897 4.144740 17 H 2.146490 2.729632 4.129000 4.230913 4.507894 18 H 2.071255 3.063528 4.495210 4.035673 3.842375 19 H 3.391521 2.195644 1.083623 2.180120 3.486871 20 H 2.717131 2.272747 1.083273 2.190248 2.692435 21 H 3.211638 2.296894 2.191539 1.084328 2.272965 22 C 4.019228 3.928486 3.668978 4.919353 5.402616 23 F 5.232631 5.151234 4.633276 5.948027 6.355722 24 F 3.207094 3.428078 3.156031 4.212149 4.376270 25 F 4.035218 3.481403 3.016874 4.385782 5.210246 26 S 4.377068 4.498811 4.836469 5.876860 6.346106 27 O 5.643750 5.516179 5.720555 6.882175 7.545035 28 O 4.843172 5.328546 5.688291 6.616272 6.773308 29 O 3.461980 3.560545 4.321000 5.121167 5.672338 6 7 8 9 10 6 C 0.000000 7 H 2.163519 0.000000 8 H 2.207220 1.770719 0.000000 9 H 1.091326 2.378466 2.811113 0.000000 10 H 1.099074 3.056779 2.458028 1.750991 0.000000 11 C 3.853569 4.358947 4.811820 4.611548 4.382549 12 H 4.515925 4.618014 5.018779 5.336292 5.058281 13 H 4.145666 4.507643 5.312850 4.687196 4.837639 14 H 4.365942 5.242615 5.484393 5.147501 4.679889 15 C 2.577752 4.001895 4.650728 2.684503 3.093473 16 H 2.740949 4.491533 4.943869 2.617924 2.969628 17 H 3.497049 4.849254 5.455127 3.746990 3.913153 18 H 2.910227 3.822984 4.855138 2.719449 3.674571 19 H 3.887730 4.313695 3.789421 4.956018 3.976113 20 H 2.688700 3.753315 2.791736 3.764080 2.384392 21 H 3.375320 2.499424 2.834939 4.166215 4.048157 22 C 4.600451 6.384096 5.681140 5.406914 4.002783 23 F 5.600914 7.391021 6.451876 6.387738 4.833765 24 F 3.461276 5.365715 4.597331 4.227087 2.728226 25 F 4.749319 6.182207 5.508020 5.702421 4.347931 26 S 5.297828 7.174108 6.857558 5.891731 4.894773 27 O 6.631908 8.396718 8.027412 7.295591 6.233861 28 O 5.508694 7.576363 7.220962 5.897786 4.963119 29 O 4.669566 6.357731 6.376229 5.222892 4.573052 11 12 13 14 15 11 C 0.000000 12 H 1.092194 0.000000 13 H 1.092012 1.768642 0.000000 14 H 1.093300 1.777712 1.778224 0.000000 15 C 3.073780 4.109209 2.869534 3.295409 0.000000 16 H 4.056249 5.101751 3.938252 4.132160 1.093584 17 H 2.742374 3.826607 2.462102 2.693398 1.086929 18 H 3.501554 4.437473 3.009715 3.949115 1.100268 19 H 2.638575 2.438803 3.685478 2.861574 4.617611 20 H 3.456573 3.756550 4.355246 3.621293 4.039550 21 H 2.951756 2.666415 3.441402 3.881876 4.464214 22 C 4.378049 4.999079 5.168449 3.717067 4.454098 23 F 5.644675 6.172837 6.478812 4.968838 5.703018 24 F 4.304916 5.002497 5.037080 3.942856 3.807317 25 F 3.702542 4.085336 4.646554 3.038176 4.698276 26 S 4.561173 5.374109 5.048492 3.701848 4.194073 27 O 5.298120 5.942271 5.828404 4.283074 5.497175 28 O 5.643512 6.551646 6.022899 4.919967 4.475124 29 O 3.397500 4.319574 3.700156 2.587346 3.082232 16 17 18 19 20 16 H 0.000000 17 H 1.791259 0.000000 18 H 1.753738 1.794881 0.000000 19 H 5.284411 4.654917 5.253036 0.000000 20 H 4.374458 4.381643 4.787972 1.831915 0.000000 21 H 5.291003 4.833058 4.572460 2.510175 3.111316 22 C 4.426290 4.261246 5.539283 3.812844 3.109703 23 F 5.551272 5.553576 6.790406 4.697912 3.913134 24 F 3.658129 3.945135 4.847213 3.664477 2.387616 25 F 4.967350 4.424139 5.708194 2.818320 2.741172 26 S 4.084593 3.671876 5.258248 4.991765 4.520108 27 O 5.490852 4.826917 6.527234 5.619860 5.475228 28 O 3.998364 4.158644 5.502617 6.045770 5.187180 29 O 3.249832 2.349859 4.071665 4.521152 4.297816 21 22 23 24 25 21 H 0.000000 22 C 5.777569 0.000000 23 F 6.813220 1.333301 0.000000 24 F 5.201873 1.344391 2.162925 0.000000 25 F 5.073292 1.338352 2.162774 2.168150 0.000000 26 S 6.675644 1.843438 2.641418 2.636690 2.635939 27 O 7.574432 2.608020 2.952401 3.776419 3.024811 28 O 7.526710 2.606421 3.030941 2.934137 3.771584 29 O 5.817839 2.599972 3.769339 3.012262 2.924760 26 27 28 29 26 S 0.000000 27 O 1.468358 0.000000 28 O 1.468850 2.482173 0.000000 29 O 1.472575 2.477419 2.480284 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8378820 0.3129831 0.2943305 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1445.0889885221 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1445.0654807970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00597 SCF Done: E(RwB97XD) = -1273.82179184 A.U. after 10 cycles Convg = 0.6459D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.96D+01 2.55D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.72D+00 4.12D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.49D-01 4.48D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.62D-03 8.13D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.40D-05 7.79D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.91D-07 5.34D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 76 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.05D-09 4.98D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.59D-12 3.12D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.86D-14 2.38D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.45D-16 1.61D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 616 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.33 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 0.000007927 -0.000030275 -0.000048736 2 6 0.000065831 0.000009409 -0.000029431 3 6 0.000013841 -0.000003237 -0.000013684 4 6 0.000031285 0.000001720 0.000029016 5 6 0.000077382 -0.000011359 0.000042883 6 6 0.000085830 -0.000033972 -0.000013592 7 1 0.000062216 0.000007338 0.000074730 8 1 0.000115348 -0.000006546 0.000056851 9 1 0.000104446 -0.000026214 0.000003605 10 1 0.000134794 -0.000050289 -0.000055648 11 6 -0.000009826 0.000115335 0.000037213 12 1 -0.000338949 0.000017922 -0.000126770 13 1 0.000305011 -0.000192881 0.000009783 14 1 0.000315940 0.000494173 -0.000189815 15 6 -0.000124477 -0.000064910 -0.000103081 16 1 0.000085200 -0.000082747 -0.000123721 17 1 -0.000273717 -0.000305828 -0.000258601 18 1 -0.000307611 -0.000067589 0.000165030 19 1 -0.000026127 0.000019554 -0.000022017 20 1 0.000035752 0.000002976 -0.000025579 21 1 0.000005651 -0.000035829 0.000043406 22 6 -0.000005203 0.000035753 -0.000018174 23 9 0.000030771 0.000128074 -0.000144286 24 9 -0.000021486 0.000195335 0.000030716 25 9 -0.000090348 -0.000123178 -0.000147140 26 16 -0.000075416 0.000055217 0.000168676 27 8 -0.000066867 -0.000136254 -0.000014237 28 8 0.000075369 0.000209344 0.000311616 29 8 -0.000212566 -0.000121042 0.000360986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494173 RMS 0.000139588 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: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14978 NET REACTION COORDINATE UP TO THIS POINT = 5.54481 # 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 0.836446 0.732812 -0.464377 2 6 0 0.901095 0.044324 0.745519 3 6 0 0.856546 -1.533309 0.628511 4 6 0 2.170650 -0.969041 0.501902 5 6 0 2.671863 -0.745557 -0.911892 6 6 0 1.554330 0.060246 -1.590139 7 1 0 3.592658 -0.160490 -0.899273 8 1 0 2.875725 -1.698068 -1.406335 9 1 0 1.929763 0.791140 -2.308480 10 1 0 0.824914 -0.555704 -2.134771 11 6 0 0.513387 0.637009 2.073506 12 1 0 0.947671 0.052685 2.887526 13 1 0 0.866419 1.666187 2.167324 14 1 0 -0.575361 0.625368 2.172065 15 6 0 0.285540 2.086657 -0.623399 16 1 0 -0.165424 2.192733 -1.613844 17 1 0 -0.429116 2.351721 0.151836 18 1 0 1.143313 2.775688 -0.601724 19 1 0 0.552124 -1.957890 1.577859 20 1 0 0.346149 -1.926915 -0.242131 21 1 0 2.858894 -0.996469 1.339343 22 6 0 -2.681594 -1.200577 -0.295837 23 9 0 -3.532541 -2.124198 -0.743668 24 9 0 -1.685449 -1.091854 -1.192124 25 9 0 -2.154001 -1.642909 0.851717 26 16 0 -3.516757 0.424904 -0.052280 27 8 0 -4.627488 0.102281 0.852245 28 8 0 -3.906248 0.809610 -1.415269 29 8 0 -2.453508 1.249618 0.546192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393572 0.000000 3 C 2.515972 1.582593 0.000000 4 C 2.368565 1.642567 1.435722 0.000000 5 C 2.398874 2.550792 2.507742 1.516566 0.000000 6 C 1.495006 2.425338 2.819349 2.411621 1.535648 7 H 2.929816 3.160980 3.421266 2.153869 1.091021 8 H 3.309853 3.400819 2.871381 2.161014 1.092388 9 H 2.144635 3.307991 3.896252 3.324833 2.205132 10 H 2.109650 2.943111 2.931286 2.988963 2.223217 11 C 2.560155 1.505040 2.629838 2.792106 3.934858 12 H 3.422016 2.142530 2.761671 2.868937 4.248012 13 H 2.792478 2.157122 3.550327 3.379212 4.307866 14 H 2.992586 2.133675 3.015428 3.587779 4.683448 15 C 1.470265 2.534555 3.872658 3.762609 3.714727 16 H 2.111016 3.364479 4.467211 4.464352 4.144452 17 H 2.145282 2.728737 4.119904 4.231878 4.510069 18 H 2.070355 3.055173 4.490342 4.036881 3.851212 19 H 3.389904 2.196231 1.083607 2.180627 3.487393 20 H 2.713657 2.273587 1.083258 2.190870 2.693164 21 H 3.214672 2.295398 2.191547 1.084316 2.272884 22 C 4.017837 3.933175 3.671998 4.922832 5.407963 23 F 5.227673 5.155317 4.636390 5.950817 6.357953 24 F 3.196714 3.425722 3.157743 4.213587 4.380025 25 F 4.039669 3.491653 3.020799 4.390794 5.215795 26 S 4.383493 4.505413 4.839820 5.881904 6.356723 27 O 5.655585 5.529917 5.727115 6.890948 7.557217 28 O 4.837690 5.325901 5.687751 6.615726 6.778161 29 O 3.480250 3.570130 4.325265 5.129059 5.690005 6 7 8 9 10 6 C 0.000000 7 H 2.163515 0.000000 8 H 2.207155 1.770664 0.000000 9 H 1.091408 2.378379 2.811560 0.000000 10 H 1.099121 3.056641 2.457934 1.750673 0.000000 11 C 3.852079 4.353771 4.810667 4.607785 4.385112 12 H 4.518581 4.623985 5.021929 5.339316 5.060501 13 H 4.143766 4.491452 5.303449 4.682866 4.842163 14 H 4.359946 5.236704 5.487559 5.135992 4.680228 15 C 2.578906 4.007842 4.652546 2.687253 3.091479 16 H 2.739639 4.491264 4.942670 2.614726 2.967498 17 H 3.495626 4.857026 5.454417 3.748717 3.905673 18 H 2.918823 3.835227 4.864478 2.733121 3.681003 19 H 3.887609 4.314125 3.791049 4.955673 3.977960 20 H 2.688054 3.753919 2.794011 3.763702 2.385691 21 H 3.376448 2.499734 2.833951 4.167187 4.049793 22 C 4.605209 6.388439 5.688981 5.411311 4.011625 23 F 5.600408 7.392484 6.456515 6.386282 4.835571 24 F 3.461491 5.367645 4.606267 4.226308 2.734586 25 F 4.755535 6.187698 5.513618 5.708640 4.356037 26 S 5.311677 7.183582 6.870539 5.906704 4.914109 27 O 6.646946 8.408785 8.039941 7.311789 6.251712 28 O 5.514530 7.578980 7.230746 5.903998 4.976510 29 O 4.694815 6.374472 6.395463 5.250945 4.603781 11 12 13 14 15 11 C 0.000000 12 H 1.092092 0.000000 13 H 1.092081 1.768808 0.000000 14 H 1.093262 1.777492 1.778217 0.000000 15 C 3.070292 4.111210 2.881380 3.269730 0.000000 16 H 4.059263 5.106968 3.954641 4.117984 1.093437 17 H 2.742511 3.829505 2.492100 2.661392 1.087190 18 H 3.482472 4.430337 2.995879 3.907893 1.100458 19 H 2.642095 2.431891 3.685130 2.880542 4.612479 20 H 3.458879 3.751718 4.357354 3.632033 4.032095 21 H 2.951042 2.674017 3.427134 3.888173 4.469918 22 C 4.381599 4.987588 5.184003 3.723013 4.440393 23 F 5.650687 6.164145 6.495517 4.980614 5.685376 24 F 4.299789 4.988671 5.040309 3.936866 3.783012 25 F 3.715609 4.079206 4.669461 3.062760 4.694357 26 S 4.561361 5.358369 5.067509 3.693197 4.188683 27 O 5.310933 5.935253 5.861591 4.293632 5.500284 28 O 5.633340 6.530506 6.028851 4.898746 4.452976 29 O 3.392704 4.299129 3.717998 2.561363 3.093697 16 17 18 19 20 16 H 0.000000 17 H 1.792327 0.000000 18 H 1.754142 1.794473 0.000000 19 H 5.284839 4.644257 5.244697 0.000000 20 H 4.372048 4.366116 4.783226 1.831871 0.000000 21 H 5.295171 4.840616 4.576039 2.510461 3.111379 22 C 4.425247 4.229999 5.525773 3.813292 3.114110 23 F 5.543517 5.519694 6.774410 4.701237 3.915954 24 F 3.643740 3.904204 4.827872 3.664637 2.393158 25 F 4.974493 4.407054 5.701646 2.819504 2.743704 26 S 4.098187 3.645245 5.248269 4.989073 4.526493 27 O 5.510137 4.814237 6.524054 5.621317 5.482003 28 O 3.993273 4.113924 5.479542 6.041105 5.191117 29 O 3.284898 2.338441 4.072311 4.515115 4.306958 21 22 23 24 25 21 H 0.000000 22 C 5.780354 0.000000 23 F 6.816242 1.333319 0.000000 24 F 5.202738 1.344417 2.163006 0.000000 25 F 5.077872 1.338242 2.162699 2.168061 0.000000 26 S 6.678761 1.843639 2.641248 2.636947 2.636317 27 O 7.582245 2.608071 2.950095 3.776374 3.027182 28 O 7.524424 2.606484 3.032810 2.932116 3.771531 29 O 5.821994 2.600864 3.769707 3.015651 2.923997 26 27 28 29 26 S 0.000000 27 O 1.468324 0.000000 28 O 1.468823 2.482363 0.000000 29 O 1.472692 2.477144 2.480200 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8392549 0.3124175 0.2939668 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1444.8568011467 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1444.8333011083 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00596 SCF Done: E(RwB97XD) = -1273.82196881 A.U. after 10 cycles Convg = 0.6568D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.96D+01 2.50D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.71D+00 4.16D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.49D-01 4.40D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.58D-03 7.61D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.36D-05 7.67D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.89D-07 5.25D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.03D-09 5.04D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.45D-12 3.05D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.77D-14 2.37D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.40D-16 1.62D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 617 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.32 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 0.000006074 -0.000034163 -0.000051629 2 6 0.000058498 0.000013723 -0.000026879 3 6 0.000012317 -0.000002419 -0.000009322 4 6 0.000028695 0.000000424 0.000027190 5 6 0.000071873 -0.000018141 0.000041408 6 6 0.000084960 -0.000034336 -0.000014863 7 1 0.000063132 -0.000006401 0.000068251 8 1 0.000102170 -0.000017360 0.000057061 9 1 0.000108262 -0.000026185 0.000007246 10 1 0.000127823 -0.000047368 -0.000059679 11 6 0.000003935 0.000110036 0.000040220 12 1 -0.000269110 0.000034014 -0.000112155 13 1 0.000289341 -0.000150998 -0.000000967 14 1 0.000235972 0.000382862 -0.000194648 15 6 -0.000126377 -0.000067303 -0.000106642 16 1 0.000091172 -0.000079990 -0.000122117 17 1 -0.000263976 -0.000293218 -0.000283098 18 1 -0.000313324 -0.000073705 0.000162256 19 1 -0.000026194 0.000022544 -0.000017014 20 1 0.000034690 0.000000545 -0.000020721 21 1 0.000004830 -0.000030373 0.000043051 22 6 -0.000005412 0.000037135 -0.000028779 23 9 0.000047643 0.000151655 -0.000163843 24 9 -0.000008718 0.000211714 0.000054764 25 9 -0.000060588 -0.000082829 -0.000123597 26 16 -0.000088528 0.000057466 0.000173422 27 8 -0.000061908 -0.000140161 -0.000029091 28 8 0.000072325 0.000204108 0.000328393 29 8 -0.000219579 -0.000121278 0.000361781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382862 RMS 0.000131524 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: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14978 NET REACTION COORDINATE UP TO THIS POINT = 5.69459 # 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 0.837215 0.729269 -0.468661 2 6 0 0.905975 0.044821 0.743710 3 6 0 0.857710 -1.533463 0.627925 4 6 0 2.172387 -0.969199 0.503905 5 6 0 2.676707 -0.747007 -0.909081 6 6 0 1.560331 0.057496 -1.591096 7 1 0 3.597065 -0.161231 -0.894762 8 1 0 2.882486 -1.699637 -1.402428 9 1 0 1.937226 0.789285 -2.307898 10 1 0 0.833790 -0.558961 -2.139111 11 6 0 0.517487 0.642168 2.069361 12 1 0 0.934987 0.049733 2.886159 13 1 0 0.887861 1.664982 2.166692 14 1 0 -0.572028 0.649235 2.159310 15 6 0 0.275934 2.078312 -0.630534 16 1 0 -0.160546 2.186804 -1.627016 17 1 0 -0.451793 2.332434 0.136574 18 1 0 1.127400 2.774643 -0.590539 19 1 0 0.550273 -1.956397 1.577021 20 1 0 0.348495 -1.926962 -0.243432 21 1 0 2.859265 -0.998421 1.342392 22 6 0 -2.682170 -1.195550 -0.297547 23 9 0 -3.530407 -2.115964 -0.756979 24 9 0 -1.683930 -1.075858 -1.190180 25 9 0 -2.156589 -1.648609 0.846641 26 16 0 -3.521450 0.425790 -0.039673 27 8 0 -4.636763 0.090604 0.854545 28 8 0 -3.903353 0.825980 -1.400304 29 8 0 -2.463567 1.245704 0.575006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393930 0.000000 3 C 2.514533 1.583261 0.000000 4 C 2.369253 1.639982 1.436019 0.000000 5 C 2.399394 2.548372 2.507918 1.516654 0.000000 6 C 1.494670 2.424801 2.819376 2.412000 1.535794 7 H 2.931096 3.157374 3.421354 2.153785 1.091054 8 H 3.309779 3.399358 2.872223 2.161454 1.092355 9 H 2.143926 3.306057 3.896096 3.324726 2.205383 10 H 2.109491 2.946255 2.933720 2.990931 2.223663 11 C 2.559564 1.505024 2.631893 2.790313 3.932322 12 H 3.424346 2.142652 2.759004 2.871327 4.251145 13 H 2.797000 2.156416 3.549474 3.369537 4.298609 14 H 2.983052 2.133948 3.025469 3.590474 4.681751 15 C 1.470087 2.533888 3.868734 3.764414 3.718027 16 H 2.112279 3.368368 4.467884 4.465843 4.143993 17 H 2.144292 2.728612 4.111129 4.233442 4.512633 18 H 2.069448 3.046503 4.485216 4.038089 3.860549 19 H 3.388208 2.196771 1.083593 2.181144 3.487843 20 H 2.710192 2.274458 1.083238 2.191439 2.693688 21 H 3.217687 2.293930 2.191565 1.084305 2.272811 22 C 4.015006 3.936689 3.674429 4.925472 5.412275 23 F 5.220594 5.157765 4.638193 5.952037 6.358100 24 F 3.183590 3.421032 3.158297 4.213369 4.382044 25 F 4.043165 3.501085 3.024416 4.395349 5.220747 26 S 4.390226 4.512307 4.843697 5.887380 6.367768 27 O 5.667734 5.544035 5.733950 6.900047 7.569598 28 O 4.832214 5.323217 5.687566 6.615383 6.783271 29 O 3.500158 3.581116 4.330987 5.138377 5.709275 6 7 8 9 10 6 C 0.000000 7 H 2.163563 0.000000 8 H 2.207080 1.770605 0.000000 9 H 1.091499 2.378130 2.812139 0.000000 10 H 1.099182 3.056514 2.457844 1.750378 0.000000 11 C 3.850754 4.349169 4.809427 4.604096 4.387938 12 H 4.520722 4.628880 5.024443 5.341316 5.063012 13 H 4.142125 4.477425 5.295074 4.678672 4.846523 14 H 4.354613 5.231208 5.489703 5.125614 4.681077 15 C 2.579933 4.014384 4.654335 2.689801 3.089048 16 H 2.738003 4.491002 4.941144 2.610997 2.964822 17 H 3.494113 4.865723 5.453763 3.750222 3.897644 18 H 2.927701 3.848526 4.874287 2.747142 3.687438 19 H 3.887537 4.314542 3.792394 4.955300 3.980307 20 H 2.687530 3.754364 2.795721 3.763520 2.387581 21 H 3.377505 2.500019 2.833069 4.167813 4.051733 22 C 4.608927 6.391813 5.695635 5.414785 4.019774 23 F 5.597793 7.391943 6.458725 6.382854 4.835366 24 F 3.459834 5.367748 4.613708 4.223839 2.739812 25 F 4.761181 6.192682 5.518441 5.714347 4.363991 26 S 5.326073 7.193679 6.883671 5.922340 4.934115 27 O 6.662300 8.421367 8.052204 7.328474 6.269838 28 O 5.520762 7.581980 7.240604 5.910789 4.990433 29 O 4.721821 6.393038 6.416039 5.280760 4.636358 11 12 13 14 15 11 C 0.000000 12 H 1.091991 0.000000 13 H 1.092154 1.768865 0.000000 14 H 1.093244 1.777302 1.778503 0.000000 15 C 3.067620 4.112982 2.893056 3.247235 0.000000 16 H 4.063107 5.112340 3.970350 4.107274 1.093280 17 H 2.744480 3.833288 2.522210 2.634213 1.087483 18 H 3.463310 4.421492 2.981787 3.868731 1.100668 19 H 2.644998 2.426192 3.684571 2.896194 4.607325 20 H 3.460924 3.747751 4.359092 3.641061 4.024592 21 H 2.950244 2.680428 3.414618 3.893057 4.475749 22 C 4.383750 4.977001 5.196175 3.727208 4.424865 23 F 5.655169 6.156496 6.508802 4.990298 5.665348 24 F 4.292139 4.974155 5.039336 3.928277 3.755404 25 F 3.727383 4.074536 4.689467 3.084481 4.689259 26 S 4.561563 5.344318 5.083863 3.685722 4.183309 27 O 5.324124 5.930727 5.892527 4.305410 5.503729 28 O 5.622828 6.510442 6.031842 4.878506 4.430273 29 O 3.388810 4.280413 3.733809 2.538447 3.106675 16 17 18 19 20 16 H 0.000000 17 H 1.793400 0.000000 18 H 1.754606 1.793904 0.000000 19 H 5.285568 4.633907 5.235851 0.000000 20 H 4.369954 4.350554 4.778312 1.831837 0.000000 21 H 5.299274 4.848886 4.579475 2.510819 3.111429 22 C 4.423391 4.196393 5.510090 3.813342 3.118144 23 F 5.534143 5.483115 6.755805 4.703718 3.917312 24 F 3.627187 3.859390 4.805154 3.663934 2.398220 25 F 4.981321 4.388533 5.693437 2.820513 2.746122 26 S 4.112968 3.617893 5.237592 4.986726 4.533589 27 O 5.530707 4.801589 6.520576 5.622947 5.488982 28 O 3.988965 4.067513 5.455408 6.036627 5.195696 29 O 3.322420 2.328184 4.073228 4.510068 4.317794 21 22 23 24 25 21 H 0.000000 22 C 5.782366 0.000000 23 F 6.817930 1.333322 0.000000 24 F 5.201974 1.344471 2.163091 0.000000 25 F 5.082057 1.338157 2.162728 2.167969 0.000000 26 S 6.682215 1.843809 2.641046 2.637251 2.636574 27 O 7.590415 2.608054 2.947878 3.776343 3.029222 28 O 7.522222 2.606520 3.034468 2.930355 3.771410 29 O 5.827308 2.601702 3.770033 3.018835 2.923194 26 27 28 29 26 S 0.000000 27 O 1.468298 0.000000 28 O 1.468782 2.482542 0.000000 29 O 1.472822 2.476929 2.480122 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8408283 0.3118640 0.2936489 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1444.6809950201 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1444.6574986242 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00596 SCF Done: E(RwB97XD) = -1273.82213924 A.U. after 10 cycles Convg = 0.6507D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.96D+01 2.45D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.70D+00 4.19D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.49D-01 4.39D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.54D-03 6.81D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.33D-05 7.93D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.87D-07 5.23D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 76 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.02D-09 5.10D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 14 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.35D-12 3.02D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.69D-14 2.39D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.37D-16 1.64D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 617 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.33 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 0.000010471 -0.000032440 -0.000045245 2 6 0.000058783 0.000012199 -0.000027675 3 6 0.000013407 -0.000002633 -0.000005934 4 6 0.000028434 -0.000000506 0.000025770 5 6 0.000066117 -0.000023702 0.000039056 6 6 0.000079457 -0.000037378 -0.000014127 7 1 0.000061399 -0.000016565 0.000060571 8 1 0.000090309 -0.000025813 0.000056063 9 1 0.000105033 -0.000028144 0.000009605 10 1 0.000127153 -0.000044681 -0.000059874 11 6 0.000020146 0.000095028 0.000012049 12 1 -0.000209555 0.000034637 -0.000090227 13 1 0.000239422 -0.000113959 -0.000011092 14 1 0.000176280 0.000336121 -0.000165208 15 6 -0.000124019 -0.000063021 -0.000109247 16 1 0.000101809 -0.000081376 -0.000120507 17 1 -0.000245799 -0.000296161 -0.000296562 18 1 -0.000328531 -0.000086344 0.000157266 19 1 -0.000024603 0.000022733 -0.000013274 20 1 0.000034398 -0.000004531 -0.000015882 21 1 0.000005852 -0.000026907 0.000041192 22 6 0.000008949 0.000049010 -0.000029097 23 9 0.000079190 0.000170650 -0.000170406 24 9 -0.000005661 0.000236266 0.000074173 25 9 -0.000060086 -0.000074869 -0.000126535 26 16 -0.000095293 0.000064676 0.000175458 27 8 -0.000051340 -0.000137946 -0.000045282 28 8 0.000067257 0.000201087 0.000337005 29 8 -0.000228980 -0.000125431 0.000357968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357968 RMS 0.000126978 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: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14983 NET REACTION COORDINATE UP TO THIS POINT = 5.84442 # 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 0.837989 0.725545 -0.472948 2 6 0 0.910695 0.045272 0.741931 3 6 0 0.858943 -1.533663 0.627586 4 6 0 2.174161 -0.969423 0.505939 5 6 0 2.681388 -0.748856 -0.906345 6 6 0 1.566270 0.054520 -1.592030 7 1 0 3.601495 -0.162671 -0.890642 8 1 0 2.888653 -1.701769 -1.398456 9 1 0 1.944721 0.787244 -2.307200 10 1 0 0.842558 -0.562256 -2.143521 11 6 0 0.521375 0.647119 2.065308 12 1 0 0.924378 0.048314 2.884636 13 1 0 0.906467 1.664278 2.165358 14 1 0 -0.568501 0.670483 2.148061 15 6 0 0.266316 2.069625 -0.638057 16 1 0 -0.155149 2.180657 -1.640526 17 1 0 -0.474573 2.312660 0.120424 18 1 0 1.110884 2.773290 -0.579280 19 1 0 0.548583 -1.954819 1.576507 20 1 0 0.350917 -1.927278 -0.244391 21 1 0 2.859756 -1.000180 1.345405 22 6 0 -2.682205 -1.189651 -0.299339 23 9 0 -3.526928 -2.106758 -0.771654 24 9 0 -1.681307 -1.057879 -1.187387 25 9 0 -2.159316 -1.654124 0.841398 26 16 0 -3.526373 0.426918 -0.026845 27 8 0 -4.646202 0.078600 0.856605 28 8 0 -3.900694 0.842768 -1.384829 29 8 0 -2.474298 1.242034 0.604291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394270 0.000000 3 C 2.513092 1.583915 0.000000 4 C 2.369913 1.637572 1.436302 0.000000 5 C 2.399960 2.546135 2.508021 1.516731 0.000000 6 C 1.494327 2.424302 2.819456 2.412357 1.535925 7 H 2.932637 3.154194 3.421437 2.153734 1.091080 8 H 3.309628 3.397900 2.872774 2.161839 1.092326 9 H 2.143162 3.304078 3.895958 3.324496 2.205601 10 H 2.109328 2.949503 2.936483 2.993090 2.224122 11 C 2.559128 1.505031 2.633782 2.788646 3.930028 12 H 3.426291 2.142750 2.757028 2.873316 4.253715 13 H 2.801172 2.155769 3.548778 3.361115 4.290561 14 H 2.975051 2.134505 3.034419 3.592778 4.680352 15 C 1.469906 2.533298 3.864808 3.766220 3.721342 16 H 2.113507 3.372239 4.468656 4.467213 4.143309 17 H 2.143326 2.728789 4.102399 4.235148 4.515221 18 H 2.068584 3.037723 4.479938 4.039326 3.870267 19 H 3.386498 2.197272 1.083580 2.181656 3.488231 20 H 2.706832 2.275331 1.083220 2.191962 2.694059 21 H 3.220571 2.292594 2.191603 1.084293 2.272742 22 C 4.011219 3.939316 3.676583 4.927602 5.415800 23 F 5.211877 5.158941 4.639200 5.952159 6.356511 24 F 3.168260 3.414335 3.158063 4.211865 4.382646 25 F 4.046501 3.510386 3.028220 4.400042 5.225565 26 S 4.397253 4.519319 4.848005 5.893192 6.379048 27 O 5.680018 5.558181 5.740946 6.909318 7.581969 28 O 4.827047 5.320580 5.687827 6.615353 6.788668 29 O 3.521143 3.592960 4.337687 5.148629 5.729464 6 7 8 9 10 6 C 0.000000 7 H 2.163621 0.000000 8 H 2.206970 1.770548 0.000000 9 H 1.091593 2.377788 2.812829 0.000000 10 H 1.099234 3.056323 2.457664 1.750058 0.000000 11 C 3.849559 4.345175 4.808216 4.600476 4.390899 12 H 4.522455 4.632946 5.026533 5.342497 5.065752 13 H 4.140607 4.465429 5.287731 4.674498 4.850564 14 H 4.350280 5.226541 5.491564 5.116568 4.682778 15 C 2.580812 4.021239 4.655993 2.692134 3.086304 16 H 2.736072 4.490644 4.939286 2.606819 2.961755 17 H 3.492382 4.874818 5.452882 3.751431 3.889142 18 H 2.936792 3.862635 4.884430 2.761408 3.693876 19 H 3.887513 4.314961 3.793463 4.954925 3.982996 20 H 2.687143 3.754695 2.796931 3.763511 2.389914 21 H 3.378465 2.500302 2.832285 4.168177 4.053822 22 C 4.611785 6.394468 5.701297 5.417385 4.027231 23 F 5.593283 7.389726 6.458837 6.377467 4.833209 24 F 3.456577 5.366325 4.619921 4.219779 2.744034 25 F 4.766659 6.197689 5.522790 5.719883 4.371860 26 S 5.340739 7.204183 6.896751 5.938242 4.954426 27 O 6.677665 8.434192 8.064059 7.345210 6.287920 28 O 5.527383 7.585378 7.250523 5.918000 5.004812 29 O 4.749759 6.412744 6.437252 5.311435 4.669847 11 12 13 14 15 11 C 0.000000 12 H 1.091915 0.000000 13 H 1.092207 1.768904 0.000000 14 H 1.093263 1.777168 1.778611 0.000000 15 C 3.065414 4.114378 2.904003 3.227533 0.000000 16 H 4.067263 5.117554 3.984775 4.099375 1.093117 17 H 2.747456 3.837342 2.551358 2.610915 1.087785 18 H 3.444121 4.411235 2.967277 3.831517 1.100861 19 H 2.647594 2.421769 3.684113 2.909770 4.602186 20 H 3.462844 3.744679 4.360595 3.649317 4.017133 21 H 2.949556 2.685937 3.403968 3.897219 4.481491 22 C 4.384998 4.967665 5.205594 3.730631 4.408105 23 F 5.658706 6.150359 6.519336 4.999009 5.643467 24 F 4.282389 4.959297 5.034641 3.918008 3.725088 25 F 3.738955 4.072136 4.707833 3.105135 4.683886 26 S 4.561782 5.331908 5.097733 3.679476 4.178104 27 O 5.337418 5.928338 5.921093 4.318082 5.507362 28 O 5.612167 6.491595 6.032205 4.859475 4.407586 29 O 3.385639 4.263325 3.747638 2.518324 3.120785 16 17 18 19 20 16 H 0.000000 17 H 1.794548 0.000000 18 H 1.755078 1.793165 0.000000 19 H 5.286464 4.623678 5.226721 0.000000 20 H 4.368114 4.334927 4.773368 1.831801 0.000000 21 H 5.303128 4.857288 4.582799 2.511227 3.111468 22 C 4.420834 4.161252 5.492795 3.813433 3.122010 23 F 5.523202 5.444624 6.735071 4.706032 3.917641 24 F 3.608685 3.811445 4.779538 3.662788 2.403129 25 F 4.988204 4.369616 5.684588 2.821971 2.748604 26 S 4.128525 3.590430 5.226356 4.984844 4.541249 27 O 5.551925 4.789100 6.516684 5.624842 5.496084 28 O 3.985528 4.020531 5.430630 6.032584 5.200957 29 O 3.361350 2.319324 4.074202 4.505872 4.329739 21 22 23 24 25 21 H 0.000000 22 C 5.783979 0.000000 23 F 6.818811 1.333313 0.000000 24 F 5.199963 1.344541 2.163169 0.000000 25 F 5.086527 1.338069 2.162678 2.167941 0.000000 26 S 6.685979 1.843954 2.640881 2.637376 2.636935 27 O 7.598822 2.608055 2.946148 3.776254 3.031034 28 O 7.520261 2.606479 3.035686 2.928673 3.771333 29 O 5.833430 2.602473 3.770366 3.021349 2.922870 26 27 28 29 26 S 0.000000 27 O 1.468274 0.000000 28 O 1.468730 2.482692 0.000000 29 O 1.472959 2.476774 2.480044 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8425290 0.3113184 0.2933629 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1444.5438745997 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1444.5203792430 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00596 SCF Done: E(RwB97XD) = -1273.82230575 A.U. after 10 cycles Convg = 0.6311D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.96D+01 2.41D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.69D+00 4.22D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.50D-01 4.36D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.51D-03 6.98D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.30D-05 8.06D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.86D-07 5.21D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.02D-09 5.13D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 14 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.28D-12 2.97D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.62D-14 2.40D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.33D-16 1.67D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 619 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.37 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 0.000006678 -0.000034853 -0.000043046 2 6 0.000054410 0.000011009 -0.000025222 3 6 0.000013063 -0.000002599 -0.000001142 4 6 0.000028130 -0.000000929 0.000026157 5 6 0.000062521 -0.000028326 0.000038663 6 6 0.000076824 -0.000040380 -0.000012682 7 1 0.000061006 -0.000025065 0.000055769 8 1 0.000081470 -0.000032851 0.000056747 9 1 0.000103234 -0.000030112 0.000012457 10 1 0.000125959 -0.000044026 -0.000058429 11 6 0.000023006 0.000087797 -0.000004018 12 1 -0.000165304 0.000037545 -0.000071528 13 1 0.000210610 -0.000078356 -0.000021179 14 1 0.000139687 0.000267820 -0.000151774 15 6 -0.000117265 -0.000059910 -0.000111458 16 1 0.000106499 -0.000082691 -0.000115092 17 1 -0.000248843 -0.000305713 -0.000302950 18 1 -0.000339597 -0.000095009 0.000154508 19 1 -0.000021937 0.000023481 -0.000007736 20 1 0.000032790 -0.000007967 -0.000011074 21 1 0.000007180 -0.000024063 0.000041300 22 6 0.000016928 0.000054175 -0.000037425 23 9 0.000103218 0.000191251 -0.000185090 24 9 0.000000168 0.000251188 0.000091939 25 9 -0.000050629 -0.000050233 -0.000128236 26 16 -0.000100034 0.000066979 0.000177525 27 8 -0.000042497 -0.000134785 -0.000055314 28 8 0.000058970 0.000200774 0.000340880 29 8 -0.000226244 -0.000114153 0.000347453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347453 RMS 0.000123896 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: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14986 NET REACTION COORDINATE UP TO THIS POINT = 5.99428 # 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 0.838699 0.721527 -0.477221 2 6 0 0.915369 0.045553 0.740190 3 6 0 0.860308 -1.534025 0.627474 4 6 0 2.176022 -0.969761 0.508041 5 6 0 2.685993 -0.751064 -0.903615 6 6 0 1.572201 0.051307 -1.592897 7 1 0 3.605994 -0.164704 -0.886771 8 1 0 2.894404 -1.704387 -1.394385 9 1 0 1.952261 0.785048 -2.306315 10 1 0 0.851329 -0.565657 -2.147976 11 6 0 0.524783 0.651555 2.061293 12 1 0 0.915634 0.048103 2.883016 13 1 0 0.921744 1.663994 2.163355 14 1 0 -0.565232 0.687950 2.137655 15 6 0 0.256365 2.060399 -0.645800 16 1 0 -0.149436 2.174236 -1.654217 17 1 0 -0.498100 2.291702 0.103422 18 1 0 1.093244 2.771616 -0.567457 19 1 0 0.547096 -1.953230 1.576312 20 1 0 0.353419 -1.927919 -0.245021 21 1 0 2.860389 -1.001840 1.348445 22 6 0 -2.681367 -1.182472 -0.301205 23 9 0 -3.521830 -2.096434 -0.786954 24 9 0 -1.677508 -1.038028 -1.184043 25 9 0 -2.161396 -1.658184 0.836145 26 16 0 -3.531284 0.428681 -0.014098 27 8 0 -4.655224 0.066739 0.858552 28 8 0 -3.898535 0.859994 -1.369113 29 8 0 -2.485342 1.239299 0.633188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394600 0.000000 3 C 2.511640 1.584552 0.000000 4 C 2.370576 1.635237 1.436580 0.000000 5 C 2.400590 2.543973 2.508065 1.516796 0.000000 6 C 1.493972 2.423790 2.819596 2.412700 1.536048 7 H 2.934461 3.151297 3.421516 2.153703 1.091102 8 H 3.309407 3.396363 2.873062 2.162169 1.092299 9 H 2.142345 3.301998 3.895842 3.324158 2.205804 10 H 2.109129 2.952826 2.939548 2.995419 2.224590 11 C 2.558808 1.505028 2.635370 2.787086 3.927957 12 H 3.427917 2.142828 2.755659 2.874914 4.255751 13 H 2.804957 2.155178 3.548244 3.354094 4.283852 14 H 2.968118 2.134891 3.041378 3.594179 4.678733 15 C 1.469731 2.532757 3.860811 3.768064 3.724766 16 H 2.114732 3.376135 4.469552 4.468538 4.142516 17 H 2.142341 2.729204 4.093420 4.236955 4.517853 18 H 2.067800 3.028695 4.474446 4.040669 3.880608 19 H 3.384724 2.197694 1.083571 2.182158 3.488570 20 H 2.703512 2.276185 1.083207 2.192498 2.694371 21 H 3.223396 2.291312 2.191654 1.084281 2.272680 22 C 4.005878 3.940693 3.678246 4.928930 5.418262 23 F 5.201063 5.158393 4.638970 5.950792 6.353007 24 F 3.150702 3.405853 3.157233 4.209216 4.381909 25 F 4.048274 3.518297 3.031444 4.403950 5.229418 26 S 4.404202 4.526418 4.852825 5.899289 6.390428 27 O 5.691768 5.571891 5.747776 6.918317 7.593912 28 O 4.822450 5.318472 5.688960 6.616038 6.794719 29 O 3.542647 3.605734 4.345657 5.159838 5.750306 6 7 8 9 10 6 C 0.000000 7 H 2.163698 0.000000 8 H 2.206828 1.770496 0.000000 9 H 1.091690 2.377387 2.813634 0.000000 10 H 1.099279 3.056073 2.457388 1.749722 0.000000 11 C 3.848440 4.341799 4.807003 4.596903 4.393881 12 H 4.523814 4.636229 5.028212 5.342925 5.068700 13 H 4.139237 4.455626 5.281562 4.670382 4.854264 14 H 4.346372 5.222384 5.492510 5.108431 4.684529 15 C 2.581640 4.028544 4.657601 2.694420 3.083292 16 H 2.733975 4.490308 4.937225 2.602346 2.958436 17 H 3.490417 4.884465 5.451718 3.752480 3.879981 18 H 2.946354 3.877866 4.895159 2.776327 3.700534 19 H 3.887531 4.315375 3.794314 4.954538 3.986005 20 H 2.686919 3.754998 2.797786 3.763697 2.392678 21 H 3.379355 2.500582 2.831580 4.168326 4.056049 22 C 4.613406 6.396065 5.705844 5.418682 4.033729 23 F 5.586724 7.385623 6.456836 6.370014 4.829098 24 F 3.451727 5.363437 4.625003 4.214063 2.747238 25 F 4.770990 6.201750 5.526166 5.724213 4.378939 26 S 5.355425 7.214874 6.909750 5.954035 4.974881 27 O 6.692583 8.446742 8.075240 7.361469 6.305654 28 O 5.534709 7.589507 7.260903 5.925857 5.019992 29 O 4.778120 6.433186 6.458948 5.342223 4.703841 11 12 13 14 15 11 C 0.000000 12 H 1.091855 0.000000 13 H 1.092258 1.768913 0.000000 14 H 1.093292 1.777057 1.778881 0.000000 15 C 3.063535 4.115400 2.913970 3.210336 0.000000 16 H 4.071627 5.122627 3.997704 4.093925 1.092949 17 H 2.751296 3.841683 2.579399 2.591260 1.088141 18 H 3.424636 4.399413 2.951876 3.796028 1.101061 19 H 2.649643 2.418394 3.683652 2.920310 4.596904 20 H 3.464410 3.742374 4.361778 3.655658 4.009579 21 H 2.949055 2.690606 3.395452 3.900400 4.487234 22 C 4.384570 4.959031 5.211414 3.731561 4.389217 23 F 5.660304 6.144819 6.526139 5.004758 5.619069 24 F 4.270478 4.944192 5.026142 3.905104 3.691858 25 F 3.748525 4.070529 4.722722 3.121861 4.676493 26 S 4.561645 5.321014 5.108498 3.673517 4.172269 27 O 5.349867 5.927332 5.946117 4.330132 5.510124 28 O 5.601507 6.474256 6.029912 4.841274 4.384900 29 O 3.383162 4.248213 3.758991 2.500846 3.134800 16 17 18 19 20 16 H 0.000000 17 H 1.795734 0.000000 18 H 1.755610 1.792421 0.000000 19 H 5.287480 4.613164 5.217105 0.000000 20 H 4.366505 4.318761 4.768325 1.831776 0.000000 21 H 5.306834 4.865896 4.586115 2.511652 3.111536 22 C 4.416877 4.123137 5.472969 3.813411 3.125504 23 F 5.510336 5.402911 6.711557 4.707620 3.916587 24 F 3.588134 3.759743 4.750856 3.661422 2.407973 25 F 4.993729 4.347992 5.673262 2.823265 2.750632 26 S 4.144134 3.561582 5.213618 4.983581 4.549485 27 O 5.572942 4.775182 6.511125 5.626685 5.503003 28 O 3.982996 3.972544 5.405073 6.029377 5.207221 29 O 3.400410 2.310268 4.073797 4.503044 4.342936 21 22 23 24 25 21 H 0.000000 22 C 5.784897 0.000000 23 F 6.818415 1.333288 0.000000 24 F 5.196856 1.344619 2.163199 0.000000 25 F 5.090340 1.337998 2.162706 2.167926 0.000000 26 S 6.690022 1.844073 2.640758 2.637517 2.637141 27 O 7.606990 2.608002 2.944756 3.776175 3.032332 28 O 7.518949 2.606452 3.036656 2.927404 3.771211 29 O 5.840475 2.603169 3.770706 3.023432 2.922592 26 27 28 29 26 S 0.000000 27 O 1.468251 0.000000 28 O 1.468663 2.482806 0.000000 29 O 1.473117 2.476706 2.479959 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8444528 0.3108126 0.2931447 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1444.4980347880 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1444.4745337744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00596 SCF Done: E(RwB97XD) = -1273.82246954 A.U. after 10 cycles Convg = 0.6134D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.96D+01 2.37D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.68D+00 4.22D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.50D-01 4.34D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.52D-03 7.14D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.28D-05 8.12D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.85D-07 5.23D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 75 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.02D-09 5.15D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 14 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.24D-12 2.95D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.55D-14 2.40D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.29D-16 1.69D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 617 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.41 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 0.000005813 -0.000032931 -0.000045523 2 6 0.000052566 0.000005012 -0.000024135 3 6 0.000014325 -0.000005540 0.000002346 4 6 0.000029677 -0.000001898 0.000026909 5 6 0.000061156 -0.000032402 0.000038465 6 6 0.000075250 -0.000043732 -0.000012300 7 1 0.000061759 -0.000031804 0.000052424 8 1 0.000076102 -0.000038346 0.000057007 9 1 0.000102105 -0.000031203 0.000016238 10 1 0.000123920 -0.000045366 -0.000057910 11 6 0.000022779 0.000067548 -0.000021054 12 1 -0.000129090 0.000036522 -0.000056745 13 1 0.000166590 -0.000047249 -0.000029447 14 1 0.000105921 0.000222030 -0.000144885 15 6 -0.000115995 -0.000055245 -0.000110391 16 1 0.000109406 -0.000086168 -0.000107584 17 1 -0.000250057 -0.000325923 -0.000313643 18 1 -0.000366109 -0.000109600 0.000159216 19 1 -0.000018141 0.000021282 -0.000004459 20 1 0.000033997 -0.000013723 -0.000008559 21 1 0.000009091 -0.000023149 0.000041371 22 6 0.000031540 0.000071667 -0.000038169 23 9 0.000129508 0.000208758 -0.000183870 24 9 0.000018557 0.000269893 0.000105388 25 9 -0.000041927 -0.000031333 -0.000131507 26 16 -0.000100969 0.000071770 0.000182023 27 8 -0.000024546 -0.000122529 -0.000056584 28 8 0.000047731 0.000202182 0.000332409 29 8 -0.000230960 -0.000098524 0.000332968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366109 RMS 0.000122976 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: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14986 NET REACTION COORDINATE UP TO THIS POINT = 6.14414 # 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 0.839397 0.717261 -0.481468 2 6 0 0.919944 0.045589 0.738455 3 6 0 0.861827 -1.534614 0.627490 4 6 0 2.177980 -0.970216 0.510172 5 6 0 2.690551 -0.753536 -0.900921 6 6 0 1.578117 0.047924 -1.593713 7 1 0 3.610554 -0.167176 -0.883121 8 1 0 2.899846 -1.707358 -1.390291 9 1 0 1.959788 0.782765 -2.305283 10 1 0 0.860045 -0.569126 -2.152410 11 6 0 0.527661 0.655487 2.057256 12 1 0 0.908270 0.048780 2.881333 13 1 0 0.934029 1.664094 2.160742 14 1 0 -0.562358 0.702536 2.127887 15 6 0 0.246078 2.050653 -0.653545 16 1 0 -0.143602 2.167637 -1.667751 17 1 0 -0.522237 2.269355 0.085907 18 1 0 1.074338 2.769663 -0.554879 19 1 0 0.545862 -1.951813 1.576292 20 1 0 0.356095 -1.928953 -0.245470 21 1 0 2.861167 -1.003461 1.351475 22 6 0 -2.679633 -1.174152 -0.302980 23 9 0 -3.515209 -2.085031 -0.802663 24 9 0 -1.672412 -1.016685 -1.179897 25 9 0 -2.163017 -1.661071 0.831057 26 16 0 -3.536061 0.431092 -0.001667 27 8 0 -4.663458 0.055464 0.860613 28 8 0 -3.897061 0.877061 -1.353531 29 8 0 -2.496504 1.237829 0.660909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394935 0.000000 3 C 2.510225 1.585160 0.000000 4 C 2.371231 1.632981 1.436861 0.000000 5 C 2.401241 2.541890 2.508058 1.516859 0.000000 6 C 1.493590 2.423264 2.819794 2.413043 1.536167 7 H 2.936472 3.148676 3.421598 2.153696 1.091119 8 H 3.309107 3.394760 2.873117 2.162459 1.092274 9 H 2.141464 3.299855 3.895756 3.323753 2.206008 10 H 2.108855 2.956107 2.942790 2.997861 2.225081 11 C 2.558538 1.505024 2.636749 2.785666 3.926099 12 H 3.429291 2.142912 2.754833 2.876269 4.257426 13 H 2.808331 2.154682 3.547930 3.348341 4.278327 14 H 2.962071 2.135256 3.047021 3.595074 4.677097 15 C 1.469548 2.532201 3.856726 3.769899 3.728287 16 H 2.115926 3.379947 4.470534 4.469811 4.141703 17 H 2.141251 2.729623 4.084008 4.238631 4.520366 18 H 2.067109 3.019459 4.468776 4.042160 3.891636 19 H 3.382971 2.198072 1.083566 2.182648 3.488859 20 H 2.700319 2.277027 1.083201 2.193043 2.694607 21 H 3.226162 2.290119 2.191721 1.084269 2.272632 22 C 3.999109 3.940725 3.679354 4.929423 5.419717 23 F 5.188314 5.156081 4.637536 5.948004 6.347755 24 F 3.131062 3.395410 3.155512 4.205236 4.379785 25 F 4.048910 3.525041 3.034322 4.407324 5.232636 26 S 4.410978 4.533473 4.858112 5.905583 6.401773 27 O 5.702680 5.584747 5.754256 6.926767 7.605191 28 O 4.818720 5.317075 5.691013 6.617548 6.801495 29 O 3.564302 3.619332 4.354990 5.171942 5.771515 6 7 8 9 10 6 C 0.000000 7 H 2.163795 0.000000 8 H 2.206663 1.770447 0.000000 9 H 1.091785 2.376965 2.814539 0.000000 10 H 1.099327 3.055807 2.457068 1.749403 0.000000 11 C 3.847359 4.338989 4.805818 4.593358 4.396755 12 H 4.524901 4.638975 5.029629 5.342790 5.071755 13 H 4.137969 4.447745 5.276453 4.666294 4.857574 14 H 4.342863 5.218789 5.492907 5.101044 4.686288 15 C 2.582474 4.036232 4.659177 2.696772 3.080064 16 H 2.731845 4.490064 4.935093 2.597800 2.955008 17 H 3.488175 4.894452 5.450143 3.753423 3.870109 18 H 2.956491 3.894247 4.906538 2.792078 3.707498 19 H 3.887600 4.315782 3.794946 4.954162 3.989205 20 H 2.686846 3.755258 2.798284 3.764050 2.395729 21 H 3.380201 2.500874 2.830944 4.168328 4.058367 22 C 4.613881 6.396641 5.709391 5.418760 4.039279 23 F 5.578282 7.379779 6.452975 6.360638 4.823136 24 F 3.445370 5.359054 4.628913 4.206826 2.749442 25 F 4.774542 6.205179 5.528934 5.727694 4.385467 26 S 5.369939 7.225579 6.922582 5.969478 4.995186 27 O 6.706790 8.458691 8.085647 7.376940 6.322777 28 O 5.542809 7.594471 7.271762 5.934425 5.035844 29 O 4.806426 6.454008 6.480906 5.372515 4.737750 11 12 13 14 15 11 C 0.000000 12 H 1.091814 0.000000 13 H 1.092305 1.768941 0.000000 14 H 1.093318 1.777027 1.779002 0.000000 15 C 3.061735 4.115987 2.922827 3.194894 0.000000 16 H 4.075889 5.127392 4.009015 4.090078 1.092771 17 H 2.755553 3.845999 2.606146 2.574143 1.088544 18 H 3.404680 4.386152 2.935399 3.761518 1.101238 19 H 2.651353 2.415956 3.683346 2.928818 4.591489 20 H 3.465734 3.740751 4.362780 3.660753 4.001986 21 H 2.948811 2.694714 3.388897 3.903046 4.492929 22 C 4.382354 4.950602 5.213839 3.730137 4.368300 23 F 5.659892 6.139393 6.529428 5.007792 5.592262 24 F 4.256247 4.928358 5.013978 3.889649 3.655983 25 F 3.756295 4.069401 4.734604 3.135365 4.667405 26 S 4.561069 5.311302 5.116445 3.667641 4.165632 27 O 5.360942 5.926846 5.967402 4.340934 5.511533 28 O 5.591130 6.458431 6.025692 4.824000 4.362671 29 O 3.381491 4.235163 3.768257 2.485856 3.148051 16 17 18 19 20 16 H 0.000000 17 H 1.796949 0.000000 18 H 1.756217 1.791638 0.000000 19 H 5.288576 4.602210 5.207064 0.000000 20 H 4.365161 4.301984 4.763255 1.831761 0.000000 21 H 5.310388 4.874465 4.589489 2.512081 3.111616 22 C 4.411531 4.082074 5.450636 3.813167 3.128686 23 F 5.495571 5.357995 6.685312 4.708447 3.914310 24 F 3.565833 3.704486 4.719292 3.659478 2.412514 25 F 4.998107 4.323847 5.659743 2.824523 2.752561 26 S 4.159351 3.531290 5.199109 4.983000 4.558303 27 O 5.593120 4.759327 6.503291 5.628354 5.509740 28 O 3.981554 3.924270 5.379088 6.027102 5.214485 29 O 3.438510 2.300522 4.071310 4.501970 4.357448 21 22 23 24 25 21 H 0.000000 22 C 5.785051 0.000000 23 F 6.816764 1.333256 0.000000 24 F 5.192432 1.344721 2.163232 0.000000 25 F 5.093693 1.337917 2.162685 2.167916 0.000000 26 S 6.694285 1.844197 2.640626 2.637702 2.637389 27 O 7.614607 2.607961 2.943923 3.776181 3.033079 28 O 7.518448 2.606389 3.036982 2.926686 3.771133 29 O 5.848495 2.603895 3.771101 3.024984 2.922975 26 27 28 29 26 S 0.000000 27 O 1.468212 0.000000 28 O 1.468587 2.482906 0.000000 29 O 1.473265 2.476602 2.479855 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8465766 0.3103550 0.2929934 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1444.5449716611 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1444.5214581103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00596 SCF Done: E(RwB97XD) = -1273.82263313 A.U. after 10 cycles Convg = 0.5991D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.96D+01 2.33D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.67D+00 4.23D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.50D-01 4.30D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.54D-03 7.40D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.27D-05 8.16D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.84D-07 5.30D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 75 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.03D-09 5.13D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.23D-12 2.97D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.49D-14 2.42D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.26D-16 1.70D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 615 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.44 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 0.000014074 -0.000029716 -0.000046320 2 6 0.000059701 -0.000001679 -0.000023687 3 6 0.000015640 -0.000006053 0.000004453 4 6 0.000031927 -0.000000410 0.000028641 5 6 0.000061336 -0.000035591 0.000038574 6 6 0.000074548 -0.000046266 -0.000012307 7 1 0.000063261 -0.000036635 0.000049827 8 1 0.000073427 -0.000042464 0.000057583 9 1 0.000101553 -0.000032340 0.000018817 10 1 0.000123064 -0.000047465 -0.000057873 11 6 0.000022471 0.000055980 -0.000034902 12 1 -0.000107336 0.000037649 -0.000047200 13 1 0.000141230 -0.000024932 -0.000036879 14 1 0.000095211 0.000178003 -0.000121847 15 6 -0.000118373 -0.000053727 -0.000106474 16 1 0.000110181 -0.000088576 -0.000101126 17 1 -0.000249480 -0.000341586 -0.000334270 18 1 -0.000399195 -0.000124345 0.000166884 19 1 -0.000014269 0.000019000 -0.000002058 20 1 0.000040171 -0.000018628 -0.000004475 21 1 0.000011928 -0.000022675 0.000041372 22 6 0.000042657 0.000086034 -0.000039443 23 9 0.000152720 0.000226633 -0.000188227 24 9 0.000002933 0.000277711 0.000117199 25 9 -0.000032665 -0.000011812 -0.000128045 26 16 -0.000098981 0.000075792 0.000187557 27 8 -0.000016540 -0.000117509 -0.000052165 28 8 0.000031938 0.000199948 0.000314732 29 8 -0.000233132 -0.000074340 0.000311661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399195 RMS 0.000123309 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: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14988 NET REACTION COORDINATE UP TO THIS POINT = 6.29402 # 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 0.840202 0.712824 -0.485628 2 6 0 0.924771 0.045495 0.736828 3 6 0 0.863624 -1.535311 0.627632 4 6 0 2.180196 -0.970698 0.512392 5 6 0 2.695219 -0.756173 -0.898203 6 6 0 1.584125 0.044419 -1.594414 7 1 0 3.615292 -0.169923 -0.879622 8 1 0 2.905201 -1.710558 -1.386125 9 1 0 1.967347 0.780439 -2.304073 10 1 0 0.868813 -0.572648 -2.156737 11 6 0 0.530597 0.658927 2.053425 12 1 0 0.902801 0.050052 2.879687 13 1 0 0.944246 1.664522 2.157827 14 1 0 -0.559305 0.714304 2.119429 15 6 0 0.235401 2.040362 -0.661394 16 1 0 -0.137539 2.160800 -1.681273 17 1 0 -0.547154 2.245653 0.067539 18 1 0 1.053908 2.767494 -0.541491 19 1 0 0.544929 -1.950487 1.576406 20 1 0 0.359116 -1.930215 -0.245775 21 1 0 2.862257 -1.005098 1.354542 22 6 0 -2.677603 -1.164844 -0.304712 23 9 0 -3.507933 -2.072860 -0.818054 24 9 0 -1.667243 -0.994408 -1.175661 25 9 0 -2.164105 -1.662474 0.825995 26 16 0 -3.541098 0.434113 0.010212 27 8 0 -4.671147 0.044887 0.862848 28 8 0 -3.896894 0.893626 -1.338409 29 8 0 -2.508025 1.237780 0.686810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395306 0.000000 3 C 2.508787 1.585753 0.000000 4 C 2.371892 1.630678 1.437160 0.000000 5 C 2.401928 2.539780 2.507981 1.516920 0.000000 6 C 1.493182 2.422693 2.819957 2.413378 1.536290 7 H 2.938639 3.146144 3.421663 2.153705 1.091132 8 H 3.308760 3.393045 2.872972 2.162728 1.092250 9 H 2.140506 3.297603 3.895612 3.323290 2.206229 10 H 2.108521 2.959383 2.946092 3.000403 2.225612 11 C 2.558428 1.505025 2.637892 2.784176 3.924309 12 H 3.430530 2.142977 2.754390 2.877108 4.258545 13 H 2.811478 2.154267 3.547807 3.343563 4.273756 14 H 2.957186 2.135737 3.051386 3.595367 4.675503 15 C 1.469366 2.531748 3.852492 3.771801 3.731942 16 H 2.117116 3.383819 4.471533 4.471056 4.140827 17 H 2.140168 2.730422 4.074272 4.240430 4.522898 18 H 2.066509 3.009992 4.462868 4.043918 3.903508 19 H 3.381183 2.198435 1.083564 2.183165 3.489100 20 H 2.697153 2.277917 1.083198 2.193586 2.694701 21 H 3.228961 2.288923 2.191816 1.084254 2.272603 22 C 3.991656 3.940408 3.680597 4.929864 5.420927 23 F 5.174633 5.153052 4.635674 5.944717 6.341859 24 F 3.110959 3.384899 3.154318 4.201531 4.377763 25 F 4.048242 3.530759 3.036883 4.410198 5.235195 26 S 4.418069 4.541253 4.864300 5.912604 6.413552 27 O 5.713099 5.597336 5.760733 6.935065 7.616189 28 O 4.816638 5.317366 5.694522 6.620588 6.809667 29 O 3.586198 3.634299 4.365953 5.185287 5.793259 6 7 8 9 10 6 C 0.000000 7 H 2.163911 0.000000 8 H 2.206483 1.770403 0.000000 9 H 1.091879 2.376546 2.815539 0.000000 10 H 1.099386 3.055545 2.456737 1.749093 0.000000 11 C 3.846332 4.336485 4.804550 4.589858 4.399617 12 H 4.525684 4.640948 5.030557 5.342105 5.074887 13 H 4.136846 4.441371 5.272201 4.662283 4.860667 14 H 4.340008 5.215690 5.492874 5.094675 4.688428 15 C 2.583288 4.044336 4.660737 2.699155 3.076537 16 H 2.729605 4.489840 4.932828 2.593034 2.951364 17 H 3.485667 4.904904 5.448257 3.754213 3.859429 18 H 2.967308 3.911961 4.918703 2.808817 3.714812 19 H 3.887632 4.316204 3.795398 4.953720 3.992455 20 H 2.686755 3.755406 2.798427 3.764391 2.398866 21 H 3.381042 2.501213 2.830331 4.168269 4.060777 22 C 4.613889 6.396946 5.712701 5.418222 4.044473 23 F 5.569081 7.373282 6.448431 6.350453 4.816494 24 F 3.438882 5.354679 4.632970 4.199242 2.751722 25 F 4.777143 6.207920 5.531153 5.730099 4.391242 26 S 5.384664 7.236753 6.935715 5.984883 5.015631 27 O 6.720608 8.470385 8.095710 7.391889 6.339590 28 O 5.552320 7.600958 7.283718 5.944295 5.052879 29 O 4.834644 6.475365 6.503289 5.402175 4.771419 11 12 13 14 15 11 C 0.000000 12 H 1.091775 0.000000 13 H 1.092350 1.768987 0.000000 14 H 1.093303 1.776789 1.779060 0.000000 15 C 3.060351 4.116553 2.931164 3.181660 0.000000 16 H 4.080441 5.132243 4.019358 4.088468 1.092585 17 H 2.760977 3.851131 2.632734 2.560357 1.088982 18 H 3.384302 4.371702 2.918028 3.728075 1.101387 19 H 2.652695 2.414285 3.683178 2.935186 4.585895 20 H 3.466898 3.739728 4.363693 3.664856 3.994187 21 H 2.948568 2.697939 3.383918 3.904930 4.498799 22 C 4.379440 4.943244 5.214134 3.727578 4.345821 23 F 5.658425 6.134706 6.530374 5.009141 5.563783 24 F 4.241581 4.913437 5.000192 3.873607 3.618612 25 F 3.762566 4.068945 4.743893 3.146018 4.656280 26 S 4.561136 5.303738 5.122935 3.663112 4.158489 27 O 5.371467 5.927610 5.986052 4.351362 5.511755 28 O 5.582320 6.445233 6.021177 4.809189 4.341568 29 O 3.381706 4.225298 3.776794 2.474658 3.160407 16 17 18 19 20 16 H 0.000000 17 H 1.798146 0.000000 18 H 1.756909 1.790709 0.000000 19 H 5.289699 4.590961 5.196527 0.000000 20 H 4.363912 4.284550 4.758010 1.831743 0.000000 21 H 5.313930 4.883425 4.593203 2.512567 3.111683 22 C 4.405309 4.038424 5.426188 3.813207 3.132240 23 F 5.479834 5.310371 6.657020 4.708939 3.911767 24 F 3.542735 3.646661 4.686015 3.658095 2.417965 25 F 5.001078 4.296887 5.643602 2.825762 2.754455 26 S 4.174540 3.499809 5.182965 4.983463 4.568069 27 O 5.612774 4.741645 6.493151 5.630109 5.516668 28 O 3.981963 3.876264 5.353214 6.026186 5.223175 29 O 3.475483 2.290047 4.066462 4.502994 4.373375 21 22 23 24 25 21 H 0.000000 22 C 5.785213 0.000000 23 F 6.814661 1.333215 0.000000 24 F 5.188295 1.344778 2.163119 0.000000 25 F 5.096648 1.337839 2.162681 2.167904 0.000000 26 S 6.699366 1.844307 2.640462 2.637859 2.637668 27 O 7.622100 2.607847 2.943357 3.776122 3.033430 28 O 7.519525 2.606243 3.036791 2.926176 3.771054 29 O 5.858011 2.604702 3.771574 3.026280 2.923888 26 27 28 29 26 S 0.000000 27 O 1.468161 0.000000 28 O 1.468510 2.483014 0.000000 29 O 1.473399 2.476506 2.479699 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8488643 0.3098723 0.2928453 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1444.6123256491 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1444.5887969328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00596 SCF Done: E(RwB97XD) = -1273.82279685 A.U. after 10 cycles Convg = 0.5964D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.96D+01 2.30D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.66D+00 4.24D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.50D-01 4.27D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.56D-03 7.58D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.25D-05 8.16D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.82D-07 5.32D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 75 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.02D-09 5.06D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.20D-12 2.96D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.43D-14 2.42D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.21D-16 1.72D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 615 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.43 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 0.000004163 -0.000037519 -0.000042623 2 6 0.000072045 -0.000004693 -0.000020539 3 6 0.000018548 -0.000003754 0.000007012 4 6 0.000037511 0.000001234 0.000030200 5 6 0.000062844 -0.000037959 0.000038424 6 6 0.000074765 -0.000048342 -0.000011584 7 1 0.000065721 -0.000039726 0.000046644 8 1 0.000072648 -0.000045230 0.000057435 9 1 0.000099395 -0.000033154 0.000021588 10 1 0.000123713 -0.000048456 -0.000056606 11 6 0.000032419 0.000045367 -0.000039136 12 1 -0.000071623 0.000037435 -0.000038562 13 1 0.000122600 -0.000007884 -0.000041115 14 1 0.000074303 0.000142001 -0.000105034 15 6 -0.000118164 -0.000046707 -0.000103101 16 1 0.000113263 -0.000091567 -0.000094035 17 1 -0.000249153 -0.000361311 -0.000353096 18 1 -0.000435553 -0.000141753 0.000170897 19 1 -0.000009130 0.000017838 -0.000000349 20 1 0.000042428 -0.000022014 -0.000002845 21 1 0.000017643 -0.000023888 0.000040629 22 6 0.000040525 0.000100712 -0.000036305 23 9 0.000155439 0.000232949 -0.000178585 24 9 0.000008172 0.000297226 0.000112399 25 9 -0.000020896 0.000010807 -0.000124502 26 16 -0.000108778 0.000073267 0.000181357 27 8 -0.000013483 -0.000106620 -0.000040452 28 8 0.000006238 0.000196216 0.000290244 29 8 -0.000217606 -0.000054477 0.000291641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435553 RMS 0.000123363 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: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14988 NET REACTION COORDINATE UP TO THIS POINT = 6.44389 # 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 0.841224 0.708284 -0.489616 2 6 0 0.930056 0.045367 0.735387 3 6 0 0.865719 -1.536025 0.627890 4 6 0 2.182743 -0.971221 0.514668 5 6 0 2.700042 -0.758935 -0.895496 6 6 0 1.590229 0.040822 -1.594967 7 1 0 3.620235 -0.172871 -0.876312 8 1 0 2.910539 -1.713924 -1.381958 9 1 0 1.974855 0.778099 -2.302694 10 1 0 0.877613 -0.576204 -2.160874 11 6 0 0.533747 0.661997 2.049849 12 1 0 0.899239 0.051883 2.878154 13 1 0 0.952855 1.665331 2.154703 14 1 0 -0.556045 0.723709 2.111994 15 6 0 0.224372 2.029542 -0.669289 16 1 0 -0.131287 2.153685 -1.694674 17 1 0 -0.572745 2.220514 0.048396 18 1 0 1.031867 2.765123 -0.527365 19 1 0 0.544350 -1.949168 1.576653 20 1 0 0.362342 -1.931523 -0.245915 21 1 0 2.863774 -1.006910 1.357577 22 6 0 -2.675613 -1.154759 -0.306488 23 9 0 -3.500580 -2.060270 -0.832605 24 9 0 -1.662674 -0.971530 -1.171885 25 9 0 -2.164489 -1.662325 0.820783 26 16 0 -3.546428 0.437657 0.021539 27 8 0 -4.678230 0.035301 0.865595 28 8 0 -3.898318 0.909677 -1.323706 29 8 0 -2.519393 1.238677 0.710656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395702 0.000000 3 C 2.507258 1.586347 0.000000 4 C 2.372550 1.628309 1.437489 0.000000 5 C 2.402639 2.537624 2.507852 1.516980 0.000000 6 C 1.492754 2.422065 2.820010 2.413683 1.536411 7 H 2.940896 3.143607 3.421721 2.153734 1.091143 8 H 3.308388 3.391249 2.872704 2.162980 1.092226 9 H 2.139449 3.295214 3.895340 3.322780 2.206485 10 H 2.108159 2.962673 2.949340 3.002986 2.226167 11 C 2.558431 1.505026 2.638839 2.782691 3.922620 12 H 3.431633 2.142998 2.754317 2.877532 4.259197 13 H 2.814397 2.153894 3.547877 3.339722 4.270064 14 H 2.953130 2.136280 3.054566 3.595163 4.673900 15 C 1.469187 2.531414 3.848021 3.773797 3.735735 16 H 2.118284 3.387721 4.472392 4.472244 4.139864 17 H 2.139066 2.731598 4.064059 4.242321 4.525393 18 H 2.066000 3.000330 4.456691 4.046061 3.916288 19 H 3.379297 2.198788 1.083566 2.183694 3.489296 20 H 2.693937 2.278892 1.083209 2.194202 2.694765 21 H 3.231830 2.287722 2.191947 1.084239 2.272584 22 C 3.984044 3.940388 3.682316 4.930679 5.422294 23 F 5.160794 5.150034 4.633837 5.941492 6.336020 24 F 3.091403 3.375503 3.154460 4.199011 4.376630 25 F 4.046139 3.535494 3.038966 4.412454 5.236926 26 S 4.425608 4.549987 4.871357 5.920431 6.425821 27 O 5.723100 5.609807 5.767230 6.943283 7.627002 28 O 4.816589 5.319784 5.699670 6.625459 6.819531 29 O 3.607731 3.650110 4.377763 5.199245 5.814868 6 7 8 9 10 6 C 0.000000 7 H 2.164037 0.000000 8 H 2.206292 1.770365 0.000000 9 H 1.091967 2.376170 2.816636 0.000000 10 H 1.099451 3.055283 2.456401 1.748768 0.000000 11 C 3.845348 4.334263 4.803274 4.586382 4.402451 12 H 4.526191 4.642235 5.031099 5.340929 5.078067 13 H 4.135856 4.436322 5.268763 4.658332 4.863574 14 H 4.337556 5.212978 5.492446 5.088996 4.690688 15 C 2.584076 4.052822 4.662288 2.701539 3.072696 16 H 2.727224 4.489599 4.930406 2.588004 2.947460 17 H 3.482837 4.915735 5.446006 3.754790 3.847862 18 H 2.978818 3.931059 4.931694 2.826532 3.722447 19 H 3.887556 4.316634 3.795730 4.953146 3.995648 20 H 2.686595 3.755545 2.798437 3.764650 2.401971 21 H 3.381890 2.501622 2.829683 4.168215 4.063230 22 C 4.613783 6.397382 5.716152 5.417345 4.049554 23 F 5.559866 7.366830 6.443926 6.340180 4.809919 24 F 3.432963 5.351107 4.637840 4.191843 2.754531 25 F 4.778542 6.209801 5.532688 5.731138 4.395944 26 S 5.399612 7.248444 6.949210 6.000210 5.036167 27 O 6.734091 8.481869 8.105597 7.406305 6.356166 28 O 5.563510 7.609252 7.297069 5.955661 5.071313 29 O 4.862073 6.496612 6.525416 5.430532 4.804075 11 12 13 14 15 11 C 0.000000 12 H 1.091747 0.000000 13 H 1.092394 1.769031 0.000000 14 H 1.093305 1.776570 1.779116 0.000000 15 C 3.059347 4.117151 2.939094 3.170140 0.000000 16 H 4.085200 5.137150 4.028841 4.088517 1.092391 17 H 2.767510 3.857100 2.659363 2.549341 1.089467 18 H 3.363524 4.356239 2.899875 3.695274 1.101486 19 H 2.653716 2.413307 3.683153 2.939682 4.580040 20 H 3.467890 3.739246 4.364520 3.667891 3.986015 21 H 2.948478 2.700481 3.380517 3.906322 4.504961 22 C 4.376404 4.937356 5.213075 3.724281 4.322188 23 F 5.656419 6.131013 6.529717 5.009141 5.534302 24 F 4.227558 4.900366 4.986003 3.857762 3.580500 25 F 3.767433 4.069116 4.750839 3.153962 4.642936 26 S 4.562039 5.298398 5.128462 3.659812 4.150937 27 O 5.381441 5.929487 6.002326 4.361173 5.510751 28 O 5.575430 6.434904 6.016995 4.796813 4.321913 29 O 3.383440 4.218243 3.784682 2.466511 3.171429 16 17 18 19 20 16 H 0.000000 17 H 1.799346 0.000000 18 H 1.757667 1.789659 0.000000 19 H 5.290696 4.579270 5.185470 0.000000 20 H 4.362511 4.266195 4.752469 1.831718 0.000000 21 H 5.317518 4.892840 4.597513 2.513080 3.111793 22 C 4.398461 3.992551 5.399969 3.813851 3.136272 23 F 5.463764 5.260560 6.627267 4.709387 3.909341 24 F 3.519294 3.586946 4.651724 3.658031 2.424809 25 F 5.002337 4.266927 5.624632 2.826911 2.755937 26 S 4.189669 3.467289 5.165189 4.984955 4.578540 27 O 5.631805 4.722074 6.480546 5.631968 5.523696 28 O 3.984432 3.828890 5.327623 6.026805 5.233286 29 O 3.510827 2.278603 4.058840 4.505422 4.389715 21 22 23 24 25 21 H 0.000000 22 C 5.785826 0.000000 23 F 6.812596 1.333162 0.000000 24 F 5.185380 1.344816 2.162952 0.000000 25 F 5.099132 1.337763 2.162682 2.167889 0.000000 26 S 6.705406 1.844372 2.640322 2.637915 2.637891 27 O 7.629553 2.607777 2.943155 3.776058 3.033618 28 O 7.522532 2.606078 3.036439 2.925764 3.770967 29 O 5.868532 2.605288 3.771928 3.027036 2.924705 26 27 28 29 26 S 0.000000 27 O 1.468093 0.000000 28 O 1.468439 2.483110 0.000000 29 O 1.473539 2.476428 2.479577 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8513021 0.3093443 0.2926797 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1444.6798702764 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1444.6563248467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00597 SCF Done: E(RwB97XD) = -1273.82296045 A.U. after 10 cycles Convg = 0.5853D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.95D+01 2.27D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.65D+00 4.23D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.51D-01 4.26D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.58D-03 7.70D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.23D-05 8.15D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.81D-07 5.31D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 76 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.02D-09 4.99D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.15D-12 2.92D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.37D-14 2.40D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.18D-16 1.73D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 616 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.43 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 0.000013546 -0.000026819 -0.000033683 2 6 0.000069831 0.000001441 -0.000020257 3 6 0.000024034 -0.000007379 0.000005680 4 6 0.000040623 -0.000002589 0.000027411 5 6 0.000066026 -0.000038285 0.000037485 6 6 0.000078184 -0.000048742 -0.000013060 7 1 0.000069334 -0.000042233 0.000044177 8 1 0.000072760 -0.000046780 0.000056639 9 1 0.000099323 -0.000033603 0.000023363 10 1 0.000127204 -0.000046216 -0.000053368 11 6 0.000039138 0.000039214 -0.000041733 12 1 -0.000043687 0.000039222 -0.000030964 13 1 0.000106174 0.000004721 -0.000046092 14 1 0.000055967 0.000118228 -0.000105936 15 6 -0.000120925 -0.000042713 -0.000095816 16 1 0.000115246 -0.000093434 -0.000084612 17 1 -0.000246682 -0.000388325 -0.000364565 18 1 -0.000467184 -0.000156322 0.000174407 19 1 -0.000004583 0.000019056 0.000001022 20 1 0.000041967 -0.000021552 -0.000003500 21 1 0.000023475 -0.000026345 0.000040184 22 6 0.000036479 0.000110396 -0.000040862 23 9 0.000142159 0.000228656 -0.000165534 24 9 0.000008262 0.000294672 0.000105942 25 9 -0.000008463 0.000028905 -0.000120606 26 16 -0.000114837 0.000067857 0.000168284 27 8 -0.000014880 -0.000095544 -0.000017673 28 8 -0.000019606 0.000193182 0.000269702 29 8 -0.000188885 -0.000028668 0.000283965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467184 RMS 0.000123137 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: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14988 NET REACTION COORDINATE UP TO THIS POINT = 6.59378 # 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 0.842363 0.703671 -0.493561 2 6 0 0.935583 0.045200 0.733971 3 6 0 0.867983 -1.536763 0.628088 4 6 0 2.185488 -0.971788 0.516884 5 6 0 2.705012 -0.761727 -0.892857 6 6 0 1.596475 0.037267 -1.595484 7 1 0 3.625390 -0.175953 -0.873122 8 1 0 2.915884 -1.717337 -1.377886 9 1 0 1.982422 0.775892 -2.301202 10 1 0 0.886575 -0.579666 -2.165005 11 6 0 0.536796 0.664851 2.046257 12 1 0 0.896650 0.054215 2.876627 13 1 0 0.960090 1.666469 2.151216 14 1 0 -0.552942 0.731560 2.104700 15 6 0 0.213020 2.018288 -0.677099 16 1 0 -0.125054 2.146583 -1.707688 17 1 0 -0.598722 2.193942 0.028834 18 1 0 1.008279 2.762520 -0.512504 19 1 0 0.543996 -1.947856 1.576856 20 1 0 0.365639 -1.932840 -0.246081 21 1 0 2.865537 -1.008920 1.360511 22 6 0 -2.673589 -1.144261 -0.308102 23 9 0 -3.493332 -2.047382 -0.846223 24 9 0 -1.658313 -0.948710 -1.168128 25 9 0 -2.164421 -1.661141 0.815726 26 16 0 -3.551622 0.441613 0.032548 27 8 0 -4.684327 0.026819 0.869212 28 8 0 -3.900909 0.925207 -1.309191 29 8 0 -2.529949 1.240244 0.732699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396105 0.000000 3 C 2.505654 1.586944 0.000000 4 C 2.373215 1.625932 1.437840 0.000000 5 C 2.403391 2.535464 2.507715 1.517037 0.000000 6 C 1.492318 2.421405 2.820026 2.413965 1.536532 7 H 2.943305 3.141133 3.421802 2.153784 1.091154 8 H 3.307991 3.389406 2.872358 2.163210 1.092205 9 H 2.138344 3.292728 3.895008 3.322233 2.206772 10 H 2.107755 2.965960 2.952584 3.005572 2.226706 11 C 2.558428 1.505022 2.639696 2.781322 3.921055 12 H 3.432624 2.143029 2.754626 2.877877 4.259689 13 H 2.817034 2.153531 3.548112 3.336621 4.266997 14 H 2.949341 2.136748 3.056910 3.594656 4.672207 15 C 1.469005 2.531065 3.843290 3.775815 3.739660 16 H 2.119432 3.391527 4.473143 4.473428 4.139020 17 H 2.137879 2.732838 4.053207 4.244039 4.527709 18 H 2.065611 2.990454 4.450222 4.048521 3.929871 19 H 3.377314 2.199107 1.083571 2.184204 3.489467 20 H 2.690669 2.279908 1.083235 2.194900 2.694900 21 H 3.234777 2.286579 2.192095 1.084228 2.272562 22 C 3.976326 3.940414 3.684188 4.931631 5.423801 23 F 5.146932 5.146960 4.631996 5.938347 6.330446 24 F 3.072260 3.366621 3.155055 4.196976 4.375996 25 F 4.043181 3.539535 3.040748 4.414320 5.238280 26 S 4.433121 4.558963 4.878683 5.928466 6.438157 27 O 5.732328 5.621567 5.773307 6.950951 7.637344 28 O 4.817983 5.323588 5.705846 6.631544 6.830613 29 O 3.628238 3.665794 4.389608 5.212966 5.835678 6 7 8 9 10 6 C 0.000000 7 H 2.164201 0.000000 8 H 2.206089 1.770325 0.000000 9 H 1.092044 2.375872 2.817811 0.000000 10 H 1.099508 3.055004 2.456002 1.748418 0.000000 11 C 3.844354 4.332336 4.802045 4.582855 4.405212 12 H 4.526568 4.643233 5.031559 5.339441 5.081335 13 H 4.134857 4.432263 5.265912 4.654278 4.866239 14 H 4.335135 5.210514 5.491653 5.083503 4.692750 15 C 2.584922 4.061698 4.663848 2.704079 3.068697 16 H 2.724970 4.489599 4.928078 2.583119 2.943631 17 H 3.479733 4.926769 5.443292 3.755294 3.835614 18 H 2.990957 3.951448 4.945399 2.845187 3.730386 19 H 3.887438 4.317062 3.795984 4.952495 3.998854 20 H 2.686478 3.755769 2.798423 3.764935 2.405145 21 H 3.382740 2.502064 2.828994 4.168163 4.065686 22 C 4.613763 6.397969 5.719708 5.416445 4.054827 23 F 5.550972 7.360650 6.439693 6.330223 4.803849 24 F 3.427598 5.348056 4.643066 4.184861 2.757973 25 F 4.779420 6.211271 5.533949 5.731550 4.400331 26 S 5.414507 7.260242 6.962688 6.015294 5.056663 27 O 6.747097 8.492835 8.115094 7.420120 6.372539 28 O 5.575987 7.618917 7.311391 5.968246 5.090881 29 O 4.888248 6.517091 6.546676 5.457259 4.835432 11 12 13 14 15 11 C 0.000000 12 H 1.091735 0.000000 13 H 1.092443 1.769070 0.000000 14 H 1.093341 1.776509 1.779181 0.000000 15 C 3.058315 4.117512 2.946397 3.159236 0.000000 16 H 4.089704 5.141773 4.037225 4.088970 1.092185 17 H 2.774440 3.863224 2.685634 2.539660 1.090009 18 H 3.342121 4.339768 2.880807 3.662235 1.101549 19 H 2.654548 2.412895 3.683255 2.942986 4.573856 20 H 3.468733 3.739207 4.365252 3.670012 3.977497 21 H 2.948693 2.702847 3.378409 3.907568 4.511284 22 C 4.372925 4.932085 5.210765 3.719874 4.297719 23 F 5.653723 6.127664 6.527656 5.007630 5.504118 24 F 4.213592 4.888123 4.971241 3.841427 3.542044 25 F 3.771077 4.069388 4.755953 3.159642 4.628061 26 S 4.562896 5.293958 5.132696 3.656496 4.142708 27 O 5.390051 5.931086 6.015932 4.369375 5.508270 28 O 5.569565 6.426218 6.012753 4.785503 4.303345 29 O 3.385475 4.212443 3.791337 2.459615 3.180686 16 17 18 19 20 16 H 0.000000 17 H 1.800586 0.000000 18 H 1.758490 1.788513 0.000000 19 H 5.291530 4.566910 5.173841 0.000000 20 H 4.361051 4.246869 4.746617 1.831703 0.000000 21 H 5.321153 4.902324 4.602320 2.513555 3.111953 22 C 4.391301 3.944895 5.372232 3.814667 3.140480 23 F 5.447637 5.208965 6.596289 4.709696 3.907039 24 F 3.496119 3.525863 4.616686 3.658333 2.432091 25 F 5.002538 4.234651 5.603480 2.827905 2.757256 26 S 4.204367 3.433698 5.145520 4.986836 4.589183 27 O 5.649848 4.700513 6.465212 5.633424 5.530489 28 O 3.988438 3.782121 5.301939 6.028345 5.244242 29 O 3.544074 2.265966 4.048075 4.508406 4.405781 21 22 23 24 25 21 H 0.000000 22 C 5.786579 0.000000 23 F 6.810528 1.333109 0.000000 24 F 5.182939 1.344868 2.162867 0.000000 25 F 5.101240 1.337687 2.162698 2.167805 0.000000 26 S 6.711740 1.844446 2.640215 2.638037 2.638042 27 O 7.636398 2.607790 2.943382 3.776132 3.033480 28 O 7.526815 2.605992 3.035909 2.925868 3.770923 29 O 5.879129 2.605718 3.772213 3.027279 2.925498 26 27 28 29 26 S 0.000000 27 O 1.468020 0.000000 28 O 1.468376 2.483201 0.000000 29 O 1.473715 2.476364 2.479536 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8538558 0.3088143 0.2925204 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1444.7734774831 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1444.7499120872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00597 SCF Done: E(RwB97XD) = -1273.82312489 A.U. after 10 cycles Convg = 0.5831D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.95D+01 2.25D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.64D+00 4.22D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.51D-01 4.26D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.60D-03 7.80D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.24D-05 8.17D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.82D-07 5.31D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.03D-09 4.93D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 12 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.20D-12 2.95D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.36D-14 2.42D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.15D-16 1.73D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 616 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.48 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 0.000004762 -0.000041223 -0.000028539 2 6 0.000068971 0.000004470 -0.000020267 3 6 0.000028093 -0.000009069 0.000004660 4 6 0.000043230 -0.000005113 0.000025484 5 6 0.000066923 -0.000037922 0.000036010 6 6 0.000078282 -0.000047337 -0.000013257 7 1 0.000071116 -0.000042394 0.000042165 8 1 0.000073382 -0.000046642 0.000055330 9 1 0.000100380 -0.000032465 0.000022441 10 1 0.000128580 -0.000045176 -0.000056110 11 6 0.000038889 0.000033956 -0.000044016 12 1 -0.000032966 0.000042313 -0.000028957 13 1 0.000090810 0.000012163 -0.000051696 14 1 0.000048022 0.000100857 -0.000104226 15 6 -0.000130491 -0.000048675 -0.000086519 16 1 0.000111876 -0.000092403 -0.000076637 17 1 -0.000230097 -0.000392749 -0.000384566 18 1 -0.000503174 -0.000167348 0.000179920 19 1 -0.000001615 0.000018567 0.000000037 20 1 0.000050627 -0.000022645 -0.000001314 21 1 0.000025905 -0.000027146 0.000038681 22 6 0.000038899 0.000120987 -0.000038991 23 9 0.000139619 0.000226636 -0.000158005 24 9 0.000021029 0.000311018 0.000100617 25 9 -0.000001717 0.000039775 -0.000108810 26 16 -0.000107955 0.000066011 0.000161484 27 8 -0.000012218 -0.000085774 0.000005790 28 8 -0.000034386 0.000188939 0.000258765 29 8 -0.000174774 -0.000021612 0.000270525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503174 RMS 0.000124241 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: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14989 NET REACTION COORDINATE UP TO THIS POINT = 6.74367 # 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 0.843510 0.698966 -0.497429 2 6 0 0.941047 0.044942 0.732571 3 6 0 0.870479 -1.537585 0.628290 4 6 0 2.188400 -0.972332 0.519039 5 6 0 2.710013 -0.764484 -0.890319 6 6 0 1.602675 0.033711 -1.595995 7 1 0 3.630577 -0.179003 -0.870129 8 1 0 2.921212 -1.720729 -1.373912 9 1 0 1.989853 0.773747 -2.299671 10 1 0 0.895509 -0.583104 -2.169142 11 6 0 0.539556 0.667472 2.042656 12 1 0 0.894525 0.056830 2.875108 13 1 0 0.966135 1.667768 2.147445 14 1 0 -0.550161 0.738243 2.097539 15 6 0 0.201569 2.006733 -0.684938 16 1 0 -0.118960 2.139451 -1.720333 17 1 0 -0.624447 2.166813 0.008837 18 1 0 0.983487 2.759683 -0.497514 19 1 0 0.543940 -1.946669 1.577057 20 1 0 0.369293 -1.934378 -0.246242 21 1 0 2.867504 -1.010798 1.363352 22 6 0 -2.671370 -1.133390 -0.309550 23 9 0 -3.485732 -2.034316 -0.859266 24 9 0 -1.654002 -0.925414 -1.164278 25 9 0 -2.163802 -1.659167 0.810790 26 16 0 -3.556744 0.445725 0.043474 27 8 0 -4.689697 0.018956 0.873622 28 8 0 -3.904405 0.940209 -1.294653 29 8 0 -2.539966 1.242119 0.753594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396483 0.000000 3 C 2.504023 1.587528 0.000000 4 C 2.373852 1.623678 1.438180 0.000000 5 C 2.404139 2.533414 2.507537 1.517093 0.000000 6 C 1.491892 2.420764 2.820022 2.414242 1.536650 7 H 2.945756 3.138849 3.421863 2.153842 1.091162 8 H 3.307566 3.387612 2.871908 2.163417 1.092186 9 H 2.137234 3.290235 3.894639 3.321647 2.207048 10 H 2.107376 2.969252 2.955890 3.008219 2.227266 11 C 2.558400 1.505012 2.640496 2.780117 3.919659 12 H 3.433504 2.143074 2.755164 2.878254 4.260164 13 H 2.819392 2.153151 3.548418 3.334031 4.264384 14 H 2.945797 2.137172 3.058807 3.594085 4.670569 15 C 1.468843 2.530767 3.838515 3.777815 3.743543 16 H 2.120575 3.395191 4.473881 4.474583 4.138219 17 H 2.136768 2.734393 4.042412 4.245780 4.529858 18 H 2.065465 2.980727 4.443728 4.051312 3.943976 19 H 3.375296 2.199401 1.083576 2.184717 3.489610 20 H 2.687467 2.280940 1.083254 2.195527 2.694895 21 H 3.237646 2.285543 2.192242 1.084216 2.272555 22 C 3.968276 3.940056 3.686138 4.932532 5.425188 23 F 5.132650 5.143309 4.629918 5.934923 6.324610 24 F 3.053009 3.357664 3.156115 4.195213 4.375566 25 F 4.039327 3.542625 3.042195 4.415713 5.239113 26 S 4.440602 4.567889 4.886291 5.936643 6.450490 27 O 5.740956 5.632570 5.779149 6.958204 7.647285 28 O 4.820422 5.328185 5.712853 6.638491 6.842514 29 O 3.648011 3.681185 4.401544 5.226495 5.855868 6 7 8 9 10 6 C 0.000000 7 H 2.164374 0.000000 8 H 2.205884 1.770286 0.000000 9 H 1.092117 2.375563 2.819020 0.000000 10 H 1.099565 3.054723 2.455617 1.748048 0.000000 11 C 3.843391 4.330733 4.800908 4.579351 4.407934 12 H 4.526894 4.644179 5.032032 5.337795 5.084680 13 H 4.133844 4.428947 5.263477 4.650173 4.868710 14 H 4.332812 5.208356 5.490714 5.078227 4.694730 15 C 2.585718 4.070606 4.665310 2.706580 3.064583 16 H 2.722798 4.489667 4.925814 2.578346 2.939879 17 H 3.476446 4.937678 5.440283 3.755583 3.823075 18 H 3.003494 3.972632 4.959531 2.864347 3.738490 19 H 3.887298 4.317487 3.796141 4.951803 4.002114 20 H 2.686343 3.755869 2.798138 3.765199 2.408399 21 H 3.383566 2.502519 2.828338 4.168046 4.068193 22 C 4.613516 6.398409 5.723182 5.415233 4.059990 23 F 5.541786 7.354193 6.435225 6.319969 4.797610 24 F 3.422316 5.345131 4.648554 4.177791 2.761690 25 F 4.779623 6.212182 5.534806 5.731220 4.404235 26 S 5.429293 7.272039 6.976133 6.030146 5.077078 27 O 6.759672 8.503342 8.124275 7.433430 6.388694 28 O 5.589318 7.629470 7.326385 5.981642 5.111202 29 O 4.913480 6.536946 6.567283 5.482796 4.865831 11 12 13 14 15 11 C 0.000000 12 H 1.091725 0.000000 13 H 1.092493 1.769108 0.000000 14 H 1.093391 1.776529 1.779230 0.000000 15 C 3.057388 4.117795 2.953278 3.149022 0.000000 16 H 4.093953 5.146119 4.044703 4.089678 1.091969 17 H 2.781968 3.869731 2.711575 2.531602 1.090528 18 H 3.320675 4.322952 2.861536 3.629407 1.101570 19 H 2.655284 2.412852 3.683442 2.945625 4.567627 20 H 3.469534 3.739466 4.365938 3.671731 3.968997 21 H 2.949133 2.705158 3.377088 3.908786 4.517543 22 C 4.368755 4.926893 5.207183 3.714379 4.272594 23 F 5.650111 6.124140 6.524175 5.004733 5.473267 24 F 4.199216 4.876108 4.955524 3.824352 3.502912 25 F 3.773445 4.069326 4.759375 3.163406 4.612050 26 S 4.563505 5.289914 5.135808 3.652984 4.134277 27 O 5.397435 5.932193 6.027407 4.376197 5.504983 28 O 5.564244 6.418489 6.008289 4.774800 4.285820 29 O 3.387530 4.207310 3.796938 2.453447 3.189047 16 17 18 19 20 16 H 0.000000 17 H 1.801747 0.000000 18 H 1.759364 1.786991 0.000000 19 H 5.292314 4.554687 5.162053 0.000000 20 H 4.359749 4.227570 4.740736 1.831686 0.000000 21 H 5.324673 4.911786 4.607480 2.514055 3.112049 22 C 4.383673 3.896486 5.343157 3.815616 3.145031 23 F 5.431107 5.156553 6.564085 4.709735 3.904740 24 F 3.472600 3.463820 4.580487 3.659075 2.440188 25 F 5.001746 4.201294 5.580620 2.828725 2.758555 26 S 4.218778 3.400252 5.124526 4.989092 4.600282 27 O 5.667163 4.678397 6.447992 5.634665 5.537417 28 O 3.993618 3.736545 5.276117 6.030634 5.256130 29 O 3.575862 2.253649 4.035218 4.511866 4.421944 21 22 23 24 25 21 H 0.000000 22 C 5.787292 0.000000 23 F 6.808173 1.333057 0.000000 24 F 5.180754 1.344936 2.162853 0.000000 25 F 5.102915 1.337621 2.162712 2.167761 0.000000 26 S 6.718222 1.844483 2.640187 2.638014 2.638112 27 O 7.642742 2.607957 2.944208 3.776283 3.033182 28 O 7.531943 2.605881 3.035234 2.926066 3.770855 29 O 5.889666 2.605875 3.772376 3.026775 2.926130 26 27 28 29 26 S 0.000000 27 O 1.467943 0.000000 28 O 1.468321 2.483305 0.000000 29 O 1.473891 2.476263 2.479548 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8565302 0.3082929 0.2923819 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1444.9056326230 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1444.8820439450 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00597 SCF Done: E(RwB97XD) = -1273.82329065 A.U. after 10 cycles Convg = 0.5721D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.95D+01 2.22D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.63D+00 4.19D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.52D-01 4.24D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.62D-03 7.94D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.25D-05 8.19D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.83D-07 5.32D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 78 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.04D-09 4.88D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 12 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.24D-12 3.00D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.35D-14 2.41D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.14D-16 1.70D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 617 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.53 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 0.000009095 -0.000033108 -0.000024608 2 6 0.000068540 0.000001623 -0.000021197 3 6 0.000029907 -0.000009141 0.000003911 4 6 0.000045684 -0.000002401 0.000025707 5 6 0.000069000 -0.000036844 0.000035357 6 6 0.000078490 -0.000046132 -0.000013668 7 1 0.000072930 -0.000041652 0.000040149 8 1 0.000074585 -0.000046138 0.000054790 9 1 0.000102350 -0.000032792 0.000021382 10 1 0.000129679 -0.000046528 -0.000054983 11 6 0.000035057 0.000031012 -0.000047542 12 1 -0.000028983 0.000043584 -0.000027635 13 1 0.000076471 0.000015754 -0.000053991 14 1 0.000042563 0.000086510 -0.000100950 15 6 -0.000131253 -0.000049317 -0.000079990 16 1 0.000108478 -0.000093829 -0.000074085 17 1 -0.000216338 -0.000403841 -0.000395696 18 1 -0.000514715 -0.000176085 0.000172492 19 1 0.000003017 0.000016999 -0.000000307 20 1 0.000060129 -0.000024563 0.000001537 21 1 0.000029196 -0.000024558 0.000038150 22 6 0.000041269 0.000129560 -0.000037571 23 9 0.000143401 0.000229576 -0.000153851 24 9 0.000003699 0.000311042 0.000092687 25 9 0.000007715 0.000047784 -0.000106470 26 16 -0.000104471 0.000065690 0.000162432 27 8 -0.000012750 -0.000088159 0.000021230 28 8 -0.000049126 0.000186902 0.000255944 29 8 -0.000173622 -0.000010948 0.000266776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514715 RMS 0.000124946 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: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14990 NET REACTION COORDINATE UP TO THIS POINT = 6.89357 # 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 0.844859 0.694296 -0.501252 2 6 0 0.946483 0.044670 0.731162 3 6 0 0.873265 -1.538385 0.628504 4 6 0 2.191547 -0.972731 0.521208 5 6 0 2.715192 -0.767152 -0.887790 6 6 0 1.609007 0.030177 -1.596488 7 1 0 3.635945 -0.181972 -0.867244 8 1 0 2.926671 -1.724067 -1.369899 9 1 0 1.997361 0.771545 -2.298221 10 1 0 0.904558 -0.586590 -2.173138 11 6 0 0.542024 0.669926 2.039022 12 1 0 0.892615 0.059610 2.873557 13 1 0 0.971196 1.669191 2.143542 14 1 0 -0.547697 0.744029 2.090446 15 6 0 0.190348 1.995035 -0.692876 16 1 0 -0.112877 2.132277 -1.732661 17 1 0 -0.649451 2.139370 -0.011515 18 1 0 0.958057 2.756614 -0.482862 19 1 0 0.544220 -1.945531 1.577244 20 1 0 0.373445 -1.936087 -0.246410 21 1 0 2.869705 -1.012390 1.366209 22 6 0 -2.669279 -1.122246 -0.311023 23 9 0 -3.478349 -2.021131 -0.871647 24 9 0 -1.650484 -0.901864 -1.161001 25 9 0 -2.162504 -1.656565 0.805565 26 16 0 -3.562121 0.449835 0.054564 27 8 0 -4.694748 0.011054 0.878744 28 8 0 -3.908987 0.954960 -1.279737 29 8 0 -2.550001 1.244123 0.773997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396849 0.000000 3 C 2.502403 1.588068 0.000000 4 C 2.374441 1.621533 1.438522 0.000000 5 C 2.404867 2.531480 2.507318 1.517149 0.000000 6 C 1.491482 2.420145 2.819981 2.414500 1.536760 7 H 2.948212 3.136793 3.421917 2.153923 1.091166 8 H 3.307108 3.385857 2.871336 2.163607 1.092171 9 H 2.136193 3.287834 3.894237 3.321052 2.207303 10 H 2.106996 2.972407 2.959069 3.010804 2.227805 11 C 2.558378 1.505002 2.641196 2.779030 3.918429 12 H 3.434304 2.143125 2.755762 2.878628 4.260641 13 H 2.821581 2.152789 3.548729 3.331813 4.262190 14 H 2.942548 2.137599 3.060363 3.593499 4.669048 15 C 1.468682 2.530524 3.833729 3.779740 3.747334 16 H 2.121654 3.398643 4.474520 4.475642 4.137448 17 H 2.135661 2.736119 4.031646 4.247380 4.531728 18 H 2.065504 2.971301 4.437267 4.054340 3.958336 19 H 3.373309 2.199675 1.083580 2.185232 3.489712 20 H 2.684416 2.281977 1.083264 2.196084 2.694727 21 H 3.240399 2.284609 2.192407 1.084203 2.272560 22 C 3.960452 3.939743 3.688563 4.933821 5.426904 23 F 5.118678 5.139617 4.628179 5.931855 6.319230 24 F 3.034755 3.349693 3.158606 4.194765 4.376291 25 F 4.034669 3.544790 3.043223 4.416588 5.239315 26 S 4.448614 4.577058 4.894392 5.945263 6.463262 27 O 5.749649 5.643262 5.784993 6.965395 7.657249 28 O 4.824214 5.333660 5.720846 6.646496 6.855585 29 O 3.667921 3.696745 4.413871 5.240288 5.876140 6 7 8 9 10 6 C 0.000000 7 H 2.164551 0.000000 8 H 2.205664 1.770251 0.000000 9 H 1.092187 2.375257 2.820191 0.000000 10 H 1.099625 3.054431 2.455196 1.747682 0.000000 11 C 3.842482 4.329487 4.799842 4.576025 4.410505 12 H 4.527183 4.645192 5.032475 5.336160 5.087912 13 H 4.132916 4.426343 5.261401 4.646293 4.871007 14 H 4.330640 5.206559 5.489692 5.073310 4.696567 15 C 2.586460 4.079448 4.666642 2.709125 3.060402 16 H 2.720708 4.489806 4.923600 2.573821 2.936227 17 H 3.472963 4.948284 5.436911 3.755740 3.810304 18 H 3.016183 3.994261 4.973809 2.883779 3.746586 19 H 3.887129 4.317919 3.796152 4.951095 4.005238 20 H 2.686172 3.755830 2.797524 3.765408 2.411535 21 H 3.384357 2.503004 2.827722 4.167907 4.070636 22 C 4.613484 6.399167 5.726959 5.414142 4.065306 23 F 5.533033 7.348176 6.431235 6.310114 4.791833 24 F 3.417987 5.343301 4.655105 4.171372 2.766236 25 F 4.779043 6.212465 5.535061 5.730068 4.407311 26 S 5.444507 7.284302 6.989948 6.045406 5.097848 27 O 6.772331 8.513881 8.133454 7.446863 6.404951 28 O 5.603911 7.641253 7.342447 5.996323 5.132714 29 O 4.938644 6.556930 6.587896 5.508207 4.896028 11 12 13 14 15 11 C 0.000000 12 H 1.091718 0.000000 13 H 1.092540 1.769138 0.000000 14 H 1.093448 1.776567 1.779264 0.000000 15 C 3.056609 4.118070 2.959927 3.139524 0.000000 16 H 4.097922 5.150166 4.051495 4.090531 1.091757 17 H 2.789907 3.876469 2.737122 2.524989 1.091031 18 H 3.299584 4.306235 2.842650 3.597180 1.101583 19 H 2.655910 2.412965 3.683642 2.947778 4.561440 20 H 3.470292 3.739859 4.366602 3.673204 3.960629 21 H 2.949739 2.707428 3.376308 3.910008 4.523648 22 C 4.364294 4.921933 5.202891 3.708254 4.247437 23 F 5.645989 6.120569 6.519839 5.000883 5.442507 24 F 4.185423 4.865126 4.939994 3.807494 3.464077 25 F 3.774712 4.068857 4.761398 3.165655 4.595152 26 S 4.564047 5.286178 5.138251 3.649400 4.126419 27 O 5.404086 5.932982 6.037555 4.382181 5.501848 28 O 5.559398 6.411465 6.003762 4.764546 4.269743 29 O 3.389780 4.202717 3.801995 2.447929 3.197670 16 17 18 19 20 16 H 0.000000 17 H 1.802861 0.000000 18 H 1.760311 1.785285 0.000000 19 H 5.292992 4.542623 5.150288 0.000000 20 H 4.358559 4.208426 4.734884 1.831657 0.000000 21 H 5.328013 4.920993 4.612901 2.514591 3.112084 22 C 4.375862 3.848058 5.313441 3.817057 3.150346 23 F 5.414660 5.104141 6.531439 4.709973 3.903136 24 F 3.449209 3.401837 4.544098 3.661141 2.449976 25 F 4.999889 4.167262 5.556446 2.829371 2.759678 26 S 4.233446 3.367869 5.103143 4.991830 4.612146 27 O 5.684414 4.656900 6.430107 5.635860 5.544719 28 O 4.000208 3.692667 5.250627 6.033758 5.269264 29 O 3.607176 2.242896 4.021665 4.515894 4.438637 21 22 23 24 25 21 H 0.000000 22 C 5.788395 0.000000 23 F 6.806125 1.332999 0.000000 24 F 5.179876 1.344981 2.162769 0.000000 25 F 5.104155 1.337567 2.162729 2.167745 0.000000 26 S 6.725094 1.844522 2.640182 2.638000 2.638154 27 O 7.648922 2.608148 2.945042 3.776443 3.032915 28 O 7.538047 2.605776 3.034650 2.926214 3.770776 29 O 5.900489 2.605992 3.772513 3.026319 2.926626 26 27 28 29 26 S 0.000000 27 O 1.467871 0.000000 28 O 1.468274 2.483429 0.000000 29 O 1.474064 2.476161 2.479573 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8592806 0.3077299 0.2922154 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1445.0152466938 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1444.9916342326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00597 SCF Done: E(RwB97XD) = -1273.82345612 A.U. after 10 cycles Convg = 0.5614D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.95D+01 2.20D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.62D+00 4.13D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.53D-01 4.21D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.64D-03 8.09D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.26D-05 8.21D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.83D-07 5.42D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 78 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.05D-09 4.81D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 12 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.30D-12 3.07D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.35D-14 2.40D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.13D-16 1.65D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 617 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.53 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 -0.000003263 -0.000031591 -0.000024597 2 6 0.000071884 -0.000002619 -0.000020973 3 6 0.000032691 -0.000006929 0.000005388 4 6 0.000049486 0.000002223 0.000028297 5 6 0.000071973 -0.000035007 0.000036205 6 6 0.000079524 -0.000045921 -0.000013194 7 1 0.000075633 -0.000039747 0.000039646 8 1 0.000077192 -0.000044694 0.000055971 9 1 0.000106922 -0.000033181 0.000018378 10 1 0.000132704 -0.000047550 -0.000053193 11 6 0.000031633 0.000029537 -0.000050047 12 1 -0.000027314 0.000044524 -0.000026963 13 1 0.000063498 0.000018776 -0.000054826 14 1 0.000037102 0.000074962 -0.000098734 15 6 -0.000119051 -0.000042190 -0.000073478 16 1 0.000104293 -0.000094379 -0.000071243 17 1 -0.000211482 -0.000399747 -0.000386134 18 1 -0.000512163 -0.000183170 0.000161575 19 1 0.000007838 0.000016036 -0.000000537 20 1 0.000066326 -0.000026776 0.000001777 21 1 0.000032405 -0.000020347 0.000038788 22 6 0.000037368 0.000135797 -0.000034587 23 9 0.000134804 0.000226198 -0.000146885 24 9 -0.000013062 0.000299706 0.000072875 25 9 0.000017507 0.000054891 -0.000109251 26 16 -0.000109003 0.000061023 0.000160176 27 8 -0.000011396 -0.000091104 0.000031904 28 8 -0.000065172 0.000184023 0.000259941 29 8 -0.000158879 -0.000002741 0.000253718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512163 RMS 0.000122905 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= -0.0000557050 Current lowest Hessian eigenvalue = 0.0001162206 Pt 69 Step number 1 out of a maximum of 40 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14990 NET REACTION COORDINATE UP TO THIS POINT = 7.04346 # 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 0.846212 0.689576 -0.505066 2 6 0 0.951834 0.044374 0.729748 3 6 0 0.876362 -1.539171 0.628791 4 6 0 2.194925 -0.972895 0.523494 5 6 0 2.720620 -0.769652 -0.885131 6 6 0 1.615519 0.026650 -1.596935 7 1 0 3.641543 -0.184742 -0.864284 8 1 0 2.932437 -1.727278 -1.365655 9 1 0 2.005088 0.769323 -2.296731 10 1 0 0.913987 -0.590213 -2.177133 11 6 0 0.544210 0.672305 2.035328 12 1 0 0.890746 0.062577 2.871975 13 1 0 0.975498 1.670745 2.139490 14 1 0 -0.545528 0.749243 2.083323 15 6 0 0.179318 1.983220 -0.700886 16 1 0 -0.106741 2.125168 -1.744688 17 1 0 -0.673818 2.111836 -0.032207 18 1 0 0.932151 2.753109 -0.468428 19 1 0 0.544859 -1.944447 1.577477 20 1 0 0.378156 -1.938025 -0.246533 21 1 0 2.872099 -1.013551 1.369222 22 6 0 -2.667535 -1.110973 -0.312821 23 9 0 -3.471808 -2.007823 -0.883376 24 9 0 -1.648177 -0.878599 -1.158950 25 9 0 -2.160520 -1.653503 0.799643 26 16 0 -3.567659 0.453927 0.065883 27 8 0 -4.699216 0.003009 0.884848 28 8 0 -3.914901 0.969731 -1.264177 29 8 0 -2.559662 1.246082 0.793778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397214 0.000000 3 C 2.500771 1.588554 0.000000 4 C 2.375030 1.619460 1.438876 0.000000 5 C 2.405660 2.529640 2.507071 1.517197 0.000000 6 C 1.491134 2.419555 2.819930 2.414750 1.536883 7 H 2.950821 3.134959 3.421984 2.154023 1.091171 8 H 3.306680 3.384118 2.870652 2.163770 1.092161 9 H 2.135278 3.285494 3.893821 3.320396 2.207497 10 H 2.106718 2.975583 2.962287 3.013409 2.228316 11 C 2.558340 1.504989 2.641836 2.777982 3.917280 12 H 3.435042 2.143174 2.756389 2.878966 4.261090 13 H 2.823665 2.152444 3.549029 3.329757 4.260202 14 H 2.939432 2.138013 3.061744 3.592897 4.667600 15 C 1.468539 2.530340 3.828988 3.781586 3.751062 16 H 2.122665 3.401929 4.475184 4.476640 4.136761 17 H 2.134692 2.738196 4.021172 4.249006 4.533504 18 H 2.065647 2.961969 4.430651 4.057291 3.972670 19 H 3.371332 2.199927 1.083581 2.185752 3.489773 20 H 2.681455 2.283010 1.083275 2.196603 2.694446 21 H 3.243118 2.283758 2.192597 1.084193 2.272563 22 C 3.952892 3.939747 3.691774 4.935788 5.429203 23 F 5.105329 5.136369 4.627404 5.929774 6.315001 24 F 3.018065 3.343518 3.163174 4.196301 4.378725 25 F 4.028985 3.546042 3.043833 4.416943 5.238815 26 S 4.456879 4.586312 4.902920 5.954208 6.476420 27 O 5.758039 5.653329 5.790592 6.972241 7.667059 28 O 4.829383 5.340144 5.730107 6.655790 6.870173 29 O 3.687367 3.711981 4.426186 5.253857 5.896041 6 7 8 9 10 6 C 0.000000 7 H 2.164772 0.000000 8 H 2.205454 1.770204 0.000000 9 H 1.092264 2.374896 2.821329 0.000000 10 H 1.099681 3.054103 2.454701 1.747325 0.000000 11 C 3.841602 4.328481 4.798782 4.572779 4.413107 12 H 4.527443 4.646254 5.032851 5.334488 5.091185 13 H 4.132015 4.424171 5.259488 4.642485 4.873290 14 H 4.328576 5.205024 5.488611 5.068621 4.698490 15 C 2.587227 4.088246 4.667909 2.711770 3.056403 16 H 2.718785 4.490036 4.921546 2.569608 2.932949 17 H 3.469501 4.958725 5.433411 3.755921 3.797749 18 H 3.028878 4.016027 4.987988 2.903324 3.754704 19 H 3.886956 4.318357 3.796013 4.950384 4.008404 20 H 2.686001 3.755704 2.796641 3.765628 2.414732 21 H 3.385129 2.503501 2.827118 4.167680 4.073089 22 C 4.613858 6.400506 5.731316 5.413392 4.071136 23 F 5.525319 7.343280 6.428504 6.301310 4.787340 24 F 3.415116 5.343164 4.663154 4.166117 2.772101 25 F 4.777548 6.212073 5.534634 5.727993 4.409577 26 S 5.460115 7.296965 7.004156 6.061099 5.119228 27 O 6.784960 8.524258 8.142529 7.460386 6.421502 28 O 5.620114 7.654579 7.360041 6.012703 5.156072 29 O 4.963332 6.576578 6.608114 5.533126 4.925904 11 12 13 14 15 11 C 0.000000 12 H 1.091711 0.000000 13 H 1.092586 1.769158 0.000000 14 H 1.093504 1.776616 1.779282 0.000000 15 C 3.055897 4.118292 2.966358 3.130483 0.000000 16 H 4.101593 5.153914 4.057657 4.091378 1.091559 17 H 2.798310 3.883502 2.762440 2.519640 1.091565 18 H 3.278572 4.289401 2.823938 3.565172 1.101601 19 H 2.656505 2.413195 3.683874 2.949710 4.555340 20 H 3.471064 3.740354 4.367282 3.674620 3.952485 21 H 2.950403 2.709627 3.375775 3.911210 4.529575 22 C 4.359952 4.917470 5.198411 3.702002 4.222463 23 F 5.641836 6.117278 6.515222 4.996581 5.412250 24 F 4.173161 4.855955 4.925702 3.791838 3.426305 25 F 3.775163 4.068134 4.762397 3.166894 4.577355 26 S 4.564413 5.282488 5.140114 3.645620 4.119042 27 O 5.409720 5.932950 6.046309 4.387064 5.498716 28 O 5.555076 6.405070 5.999365 4.754687 4.255242 29 O 3.391856 4.198202 3.806395 2.442644 3.206151 16 17 18 19 20 16 H 0.000000 17 H 1.803980 0.000000 18 H 1.761376 1.783439 0.000000 19 H 5.293688 4.530970 5.138361 0.000000 20 H 4.357653 4.189745 4.728941 1.831623 0.000000 21 H 5.331180 4.930068 4.618233 2.515151 3.112084 22 C 4.368125 3.800020 5.283283 3.819344 3.156683 23 F 5.398811 5.052210 6.498732 4.710990 3.902905 24 F 3.426621 3.340902 4.508239 3.665170 2.461893 25 F 4.996997 4.132800 5.530899 2.829974 2.760492 26 S 4.248431 3.336555 5.081340 4.994989 4.624770 27 O 5.701653 4.635943 6.411451 5.636723 5.552238 28 O 4.008493 3.650586 5.225665 6.037955 5.284032 29 O 3.637778 2.233426 4.007126 4.520145 4.455509 21 22 23 24 25 21 H 0.000000 22 C 5.790191 0.000000 23 F 6.804993 1.332940 0.000000 24 F 5.181000 1.344999 2.162572 0.000000 25 F 5.105019 1.337527 2.162769 2.167731 0.000000 26 S 6.732211 1.844600 2.640169 2.638229 2.638125 27 O 7.654595 2.608274 2.945605 3.776663 3.032535 28 O 7.545302 2.605826 3.034332 2.926677 3.770751 29 O 5.911100 2.606128 3.772632 3.026256 2.926933 26 27 28 29 26 S 0.000000 27 O 1.467806 0.000000 28 O 1.468227 2.483548 0.000000 29 O 1.474245 2.476129 2.479561 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8620558 0.3071204 0.2920101 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1445.0817791655 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1445.0581434791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00597 SCF Done: E(RwB97XD) = -1273.82361769 A.U. after 10 cycles Convg = 0.5612D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.94D+01 2.17D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.61D+00 4.01D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.53D-01 4.33D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.65D-03 8.25D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.25D-05 8.21D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.83D-07 5.55D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 76 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.05D-09 4.83D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 12 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.32D-12 3.11D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.36D-14 2.35D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.12D-16 1.57D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 616 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.58 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 -0.000024865 -0.000042411 -0.000036396 2 6 0.000063791 0.000000442 -0.000019599 3 6 0.000036568 -0.000008053 0.000006156 4 6 0.000049041 0.000003777 0.000028446 5 6 0.000071603 -0.000030843 0.000037047 6 6 0.000077167 -0.000044780 -0.000011779 7 1 0.000074779 -0.000034544 0.000040185 8 1 0.000078240 -0.000040496 0.000057725 9 1 0.000102590 -0.000029930 0.000020866 10 1 0.000132504 -0.000046552 -0.000050331 11 6 0.000026334 0.000026769 -0.000047534 12 1 -0.000026975 0.000044510 -0.000025780 13 1 0.000050719 0.000019540 -0.000052438 14 1 0.000032583 0.000064152 -0.000091970 15 6 -0.000100437 -0.000027380 -0.000066755 16 1 0.000098688 -0.000087896 -0.000060090 17 1 -0.000198151 -0.000413261 -0.000373352 18 1 -0.000495894 -0.000193580 0.000138711 19 1 0.000011723 0.000014736 0.000000677 20 1 0.000067008 -0.000027841 0.000001653 21 1 0.000032216 -0.000012268 0.000040295 22 6 0.000026246 0.000132832 -0.000034983 23 9 0.000109254 0.000212974 -0.000132421 24 9 0.000001864 0.000313640 0.000065943 25 9 0.000025067 0.000057145 -0.000113661 26 16 -0.000105702 0.000053280 0.000147349 27 8 0.000000183 -0.000087399 0.000041808 28 8 -0.000078393 0.000173374 0.000260657 29 8 -0.000137750 0.000010063 0.000229572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495894 RMS 0.000119396 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: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14990 NET REACTION COORDINATE UP TO THIS POINT = 7.19336 # 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 0.847139 0.684495 -0.509004 2 6 0 0.956700 0.043865 0.728275 3 6 0 0.879608 -1.540109 0.629181 4 6 0 2.198295 -0.972849 0.525809 5 6 0 2.726050 -0.771944 -0.882422 6 6 0 1.621849 0.022967 -1.597444 7 1 0 3.647005 -0.187080 -0.861285 8 1 0 2.938473 -1.730278 -1.361240 9 1 0 2.012531 0.767147 -2.295142 10 1 0 0.923571 -0.594171 -2.181334 11 6 0 0.545983 0.674440 2.031615 12 1 0 0.888932 0.065513 2.870312 13 1 0 0.978962 1.672246 2.135333 14 1 0 -0.543763 0.753751 2.076517 15 6 0 0.168408 1.971152 -0.708872 16 1 0 -0.100849 2.118277 -1.756214 17 1 0 -0.697566 2.083543 -0.052990 18 1 0 0.906012 2.748762 -0.454245 19 1 0 0.545831 -1.943605 1.577825 20 1 0 0.383164 -1.940345 -0.246526 21 1 0 2.874450 -1.014091 1.372315 22 6 0 -2.665546 -1.099258 -0.314644 23 9 0 -3.464955 -1.994065 -0.895041 24 9 0 -1.645641 -0.854573 -1.156757 25 9 0 -2.158114 -1.649971 0.793546 26 16 0 -3.573074 0.458203 0.077065 27 8 0 -4.702630 -0.004768 0.891937 28 8 0 -3.922081 0.983898 -1.248589 29 8 0 -2.568745 1.248848 0.812021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397594 0.000000 3 C 2.499076 1.588942 0.000000 4 C 2.375553 1.617486 1.439238 0.000000 5 C 2.406442 2.527942 2.506865 1.517235 0.000000 6 C 1.490804 2.419055 2.819927 2.414983 1.537010 7 H 2.953472 3.133334 3.422085 2.154118 1.091179 8 H 3.306224 3.382467 2.869994 2.163913 1.092151 9 H 2.134305 3.283134 3.893406 3.319618 2.207644 10 H 2.106541 2.978928 2.965759 3.016114 2.228835 11 C 2.558426 1.504995 2.642414 2.776896 3.916164 12 H 3.435791 2.143218 2.756950 2.879118 4.261379 13 H 2.825871 2.152192 3.549307 3.327742 4.258312 14 H 2.936720 2.138477 3.063096 3.592315 4.666342 15 C 1.468370 2.530065 3.824284 3.783124 3.754495 16 H 2.123663 3.405037 4.476069 4.477584 4.136212 17 H 2.133401 2.739937 4.010447 4.250007 4.534635 18 H 2.065832 2.952523 4.423677 4.059667 3.986383 19 H 3.369355 2.200133 1.083578 2.186262 3.489837 20 H 2.678424 2.283916 1.083286 2.197100 2.694186 21 H 3.245697 2.282942 2.192792 1.084186 2.272553 22 C 3.944427 3.938918 3.695034 4.937539 5.431281 23 F 5.090959 5.132187 4.626506 5.927403 6.310490 24 F 3.000378 3.336572 3.168031 4.197721 4.381070 25 F 4.022177 3.546182 3.044148 4.416840 5.237829 26 S 4.464635 4.595063 4.911666 5.963052 6.489441 27 O 5.765211 5.661905 5.795489 6.978109 7.676080 28 O 4.835503 5.347350 5.740457 6.666060 6.885835 29 O 3.705653 3.726628 4.438789 5.267118 5.915201 6 7 8 9 10 6 C 0.000000 7 H 2.165019 0.000000 8 H 2.205257 1.770151 0.000000 9 H 1.092346 2.374448 2.822530 0.000000 10 H 1.099718 3.053743 2.454205 1.746990 0.000000 11 C 3.840830 4.327520 4.797724 4.569484 4.415981 12 H 4.527673 4.647105 5.033043 5.332606 5.094655 13 H 4.131228 4.422133 5.257649 4.638596 4.875789 14 H 4.326882 5.203689 5.487672 5.064210 4.700985 15 C 2.587949 4.096564 4.668986 2.714161 3.052753 16 H 2.717209 4.490210 4.919844 2.565613 2.930451 17 H 3.465689 4.968337 5.429322 3.755632 3.785246 18 H 3.041264 4.037065 5.001534 2.922342 3.762758 19 H 3.886844 4.318787 3.795833 4.949673 4.011850 20 H 2.685873 3.755599 2.795768 3.765924 2.418203 21 H 3.385848 2.503949 2.826544 4.167248 4.075620 22 C 4.613753 6.401499 5.735728 5.412046 4.076936 23 F 5.517007 7.338005 6.425793 6.291854 4.782616 24 F 3.411858 5.342748 4.671485 4.160303 2.778204 25 F 4.775319 6.211113 5.533963 5.725097 4.411508 26 S 5.475458 7.309339 7.018434 6.076331 5.140786 27 O 6.796825 8.533665 8.151113 7.473066 6.437898 28 O 5.637398 7.668916 7.378797 6.030081 5.180798 29 O 4.986922 6.595255 6.627798 5.556490 4.955115 11 12 13 14 15 11 C 0.000000 12 H 1.091705 0.000000 13 H 1.092632 1.769150 0.000000 14 H 1.093550 1.776625 1.779265 0.000000 15 C 3.055208 4.118395 2.972515 3.122123 0.000000 16 H 4.104961 5.157349 4.063135 4.092423 1.091361 17 H 2.806700 3.890388 2.787234 2.515314 1.092119 18 H 3.257596 4.272329 2.805374 3.533649 1.101622 19 H 2.657082 2.413461 3.684127 2.951548 4.549369 20 H 3.471821 3.740848 4.367956 3.676123 3.944578 21 H 2.950860 2.711424 3.375126 3.912204 4.534940 22 C 4.354866 4.912733 5.192885 3.695031 4.196919 23 F 5.636831 6.113598 6.509485 4.991394 5.381350 24 F 4.160146 4.846432 4.910317 3.775567 3.387639 25 F 3.774631 4.066980 4.762222 3.167021 4.558782 26 S 4.564390 5.278819 5.141148 3.641687 4.111618 27 O 5.413698 5.931650 6.053008 4.390303 5.494894 28 O 5.551495 6.399580 5.995413 4.745770 4.242413 29 O 3.393948 4.194327 3.810072 2.438160 3.213541 16 17 18 19 20 16 H 0.000000 17 H 1.805062 0.000000 18 H 1.762499 1.781849 0.000000 19 H 5.294610 4.519239 5.126144 0.000000 20 H 4.357275 4.170985 4.722737 1.831592 0.000000 21 H 5.334025 4.938232 4.622784 2.515690 3.112089 22 C 4.359853 3.751216 5.251930 3.821951 3.163337 23 F 5.382396 4.999437 6.464833 4.712114 3.902753 24 F 3.403464 3.278669 4.470848 3.669671 2.474565 25 F 4.993326 4.097432 5.504062 2.830659 2.761188 26 S 4.262992 3.305630 5.058771 4.998634 4.637841 27 O 5.718078 4.614593 6.391479 5.637010 5.559484 28 O 4.018248 3.610564 5.201559 6.043272 5.300044 29 O 3.666367 2.224021 3.990878 4.525350 4.472722 21 22 23 24 25 21 H 0.000000 22 C 5.791773 0.000000 23 F 6.803625 1.332890 0.000000 24 F 5.181976 1.345077 2.162600 0.000000 25 F 5.105488 1.337482 2.162767 2.167710 0.000000 26 S 6.739131 1.844648 2.640132 2.638314 2.638154 27 O 7.659088 2.608344 2.946597 3.776837 3.031656 28 O 7.553405 2.605891 3.033516 2.927557 3.770830 29 O 5.921418 2.606213 3.772763 3.025325 2.927817 26 27 28 29 26 S 0.000000 27 O 1.467738 0.000000 28 O 1.468169 2.483660 0.000000 29 O 1.474434 2.476168 2.479482 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8649659 0.3065357 0.2918397 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1445.2031256529 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1445.1794627656 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00597 SCF Done: E(RwB97XD) = -1273.82377523 A.U. after 10 cycles Convg = 0.5484D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.94D+01 2.15D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.60D+00 3.66D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.54D-01 4.58D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.66D-03 8.44D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.32D-05 8.21D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.82D-07 5.66D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.05D-09 4.90D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 12 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.34D-12 3.12D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.36D-14 2.31D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.11D-16 1.52D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 617 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.63 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 -0.000020615 -0.000046781 -0.000038908 2 6 0.000057325 -0.000004154 -0.000020937 3 6 0.000037910 -0.000011897 0.000006869 4 6 0.000046497 0.000005641 0.000028267 5 6 0.000069136 -0.000028607 0.000036802 6 6 0.000070968 -0.000048366 -0.000012865 7 1 0.000070185 -0.000028687 0.000039397 8 1 0.000079654 -0.000037719 0.000058666 9 1 0.000094630 -0.000030591 0.000021863 10 1 0.000132387 -0.000050811 -0.000051314 11 6 0.000020384 0.000022010 -0.000047280 12 1 -0.000025464 0.000041682 -0.000025760 13 1 0.000040123 0.000018586 -0.000054569 14 1 0.000026885 0.000052643 -0.000088124 15 6 -0.000106201 -0.000029080 -0.000059063 16 1 0.000091006 -0.000083856 -0.000052309 17 1 -0.000188652 -0.000407550 -0.000370096 18 1 -0.000489665 -0.000205651 0.000129936 19 1 0.000015577 0.000009804 0.000003081 20 1 0.000063665 -0.000031874 0.000001753 21 1 0.000030779 -0.000004610 0.000040353 22 6 0.000032493 0.000138778 -0.000033040 23 9 0.000117886 0.000218435 -0.000131381 24 9 0.000009165 0.000310257 0.000078004 25 9 0.000028590 0.000067255 -0.000112965 26 16 -0.000106747 0.000051279 0.000137876 27 8 0.000013437 -0.000080975 0.000054376 28 8 -0.000094579 0.000161750 0.000250782 29 8 -0.000116758 0.000033090 0.000210586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489665 RMS 0.000117487 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: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14990 NET REACTION COORDINATE UP TO THIS POINT = 7.34326 # 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 0.847787 0.679154 -0.512968 2 6 0 0.961235 0.043113 0.726766 3 6 0 0.882921 -1.541248 0.629620 4 6 0 2.201624 -0.972730 0.528107 5 6 0 2.731434 -0.774100 -0.879709 6 6 0 1.627958 0.019121 -1.597996 7 1 0 3.652269 -0.189042 -0.858270 8 1 0 2.944727 -1.733112 -1.356756 9 1 0 2.019601 0.764897 -2.293573 10 1 0 0.933172 -0.598488 -2.185590 11 6 0 0.547416 0.676277 2.027877 12 1 0 0.887164 0.068349 2.868591 13 1 0 0.981686 1.673630 2.131029 14 1 0 -0.542337 0.757530 2.069875 15 6 0 0.157417 1.958794 -0.716754 16 1 0 -0.095249 2.111517 -1.767223 17 1 0 -0.720991 2.054670 -0.073898 18 1 0 0.879277 2.743655 -0.440085 19 1 0 0.547069 -1.943053 1.578249 20 1 0 0.388225 -1.942978 -0.246415 21 1 0 2.876745 -1.014280 1.375415 22 6 0 -2.663153 -1.087035 -0.316318 23 9 0 -3.457557 -1.979765 -0.906574 24 9 0 -1.642574 -0.830235 -1.154122 25 9 0 -2.155477 -1.645715 0.787700 26 16 0 -3.578179 0.462860 0.087929 27 8 0 -4.704751 -0.011944 0.899994 28 8 0 -3.930420 0.997342 -1.233274 29 8 0 -2.577037 1.252817 0.828372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397984 0.000000 3 C 2.497384 1.589267 0.000000 4 C 2.376012 1.615540 1.439617 0.000000 5 C 2.407193 2.526302 2.506709 1.517266 0.000000 6 C 1.490502 2.418597 2.819948 2.415196 1.537139 7 H 2.956030 3.131756 3.422216 2.154200 1.091187 8 H 3.305778 3.380869 2.869416 2.164045 1.092141 9 H 2.133320 3.280786 3.892994 3.318788 2.207766 10 H 2.106496 2.982323 2.969297 3.018804 2.229330 11 C 2.558539 1.505002 2.642934 2.775777 3.915046 12 H 3.436506 2.143255 2.757501 2.879152 4.261550 13 H 2.828009 2.151967 3.549567 3.325783 4.256471 14 H 2.934224 2.138940 3.064323 3.591681 4.665139 15 C 1.468203 2.529764 3.819604 3.784481 3.757770 16 H 2.124650 3.407996 4.477093 4.478476 4.135772 17 H 2.132109 2.741771 3.999762 4.250793 4.535473 18 H 2.066027 2.942989 4.416410 4.061713 3.999795 19 H 3.367431 2.200321 1.083578 2.186751 3.489908 20 H 2.675412 2.284727 1.083305 2.197654 2.694062 21 H 3.248135 2.282105 2.192997 1.084179 2.272528 22 C 3.935072 3.937187 3.698073 4.938844 5.432946 23 F 5.075506 5.126944 4.625142 5.924421 6.305392 24 F 2.981816 3.328707 3.172601 4.198578 4.382967 25 F 4.014517 3.545384 3.044300 4.416405 5.236589 26 S 4.471804 4.603323 4.920497 5.971667 6.502124 27 O 5.771028 5.668901 5.799479 6.982796 7.684080 28 O 4.842659 5.355427 5.751788 6.677246 6.902414 29 O 3.722593 3.740732 4.451697 5.280040 5.933447 6 7 8 9 10 6 C 0.000000 7 H 2.165262 0.000000 8 H 2.205085 1.770100 0.000000 9 H 1.092425 2.373962 2.823745 0.000000 10 H 1.099744 3.053344 2.453710 1.746656 0.000000 11 C 3.840101 4.326515 4.796665 4.566192 4.418951 12 H 4.527869 4.647747 5.033129 5.330622 5.098189 13 H 4.130460 4.420121 5.255860 4.634670 4.878327 14 H 4.325357 5.202380 5.486777 5.059967 4.703711 15 C 2.588709 4.104536 4.669997 2.716520 3.049421 16 H 2.715917 4.490285 4.918446 2.561839 2.928619 17 H 3.461776 4.977437 5.424989 3.755171 3.772896 18 H 3.053583 4.057718 5.014760 2.941299 3.770890 19 H 3.886770 4.319195 3.795668 4.948974 4.015397 20 H 2.685804 3.755615 2.795104 3.766276 2.421780 21 H 3.386526 2.504357 2.825969 4.166730 4.078126 22 C 4.613015 6.401925 5.740056 5.409932 4.082450 23 F 5.507820 7.332029 6.422830 6.281417 4.777270 24 F 3.408051 5.341724 4.679698 4.153832 2.784259 25 F 4.772589 6.209752 5.533390 5.721587 4.413262 26 S 5.490274 7.321178 7.032618 6.090806 5.162135 27 O 6.807652 8.541817 8.159036 7.484602 6.453762 28 O 5.655573 7.684094 7.398532 6.048224 5.206544 29 O 5.009116 6.612712 6.646836 5.577964 4.983258 11 12 13 14 15 11 C 0.000000 12 H 1.091699 0.000000 13 H 1.092678 1.769141 0.000000 14 H 1.093585 1.776624 1.779221 0.000000 15 C 3.054496 4.118375 2.978357 3.114160 0.000000 16 H 4.108006 5.160470 4.067912 4.093470 1.091169 17 H 2.815365 3.897419 2.811762 2.512022 1.092728 18 H 3.236514 4.254957 2.786767 3.502225 1.101650 19 H 2.657641 2.413791 3.684407 2.953244 4.543488 20 H 3.472498 3.741342 4.368558 3.677484 3.936791 21 H 2.951180 2.712949 3.374472 3.913018 4.539944 22 C 4.348824 4.907475 5.186100 3.687031 4.170496 23 F 5.630752 6.109275 6.502400 4.985032 5.349422 24 F 4.146172 4.836243 4.893700 3.758414 3.348125 25 F 3.772971 4.065192 4.760712 3.165720 4.539311 26 S 4.563932 5.275131 5.141264 3.637482 4.103658 27 O 5.415812 5.928856 6.057407 4.391629 5.489842 28 O 5.548802 6.395111 5.992053 4.737870 4.231027 29 O 3.396088 4.191199 3.812940 2.434470 3.219170 16 17 18 19 20 16 H 0.000000 17 H 1.806138 0.000000 18 H 1.763688 1.780351 0.000000 19 H 5.295686 4.507700 5.113635 0.000000 20 H 4.357240 4.152266 4.716267 1.831565 0.000000 21 H 5.336622 4.945975 4.626878 2.516177 3.112161 22 C 4.350860 3.701496 5.219033 3.824614 3.169926 23 F 5.365111 4.945585 6.429342 4.713038 3.902205 24 F 3.379942 3.215412 4.431960 3.674065 2.487222 25 F 4.988884 4.061151 5.475742 2.831454 2.761915 26 S 4.276735 3.274687 5.034852 5.002714 4.651043 27 O 5.733293 4.592353 6.369498 5.636562 5.566108 28 O 4.029270 3.572469 5.178025 6.049669 5.316960 29 O 3.692391 2.214039 3.972113 4.531659 4.490106 21 22 23 24 25 21 H 0.000000 22 C 5.792902 0.000000 23 F 6.801692 1.332834 0.000000 24 F 5.182342 1.345155 2.162606 0.000000 25 F 5.105622 1.337428 2.162768 2.167660 0.000000 26 S 6.745784 1.844685 2.640076 2.638438 2.638153 27 O 7.662231 2.608326 2.948135 3.777026 3.029954 28 O 7.562366 2.606032 3.032078 2.929256 3.771009 29 O 5.931502 2.606269 3.772921 3.023674 2.929309 26 27 28 29 26 S 0.000000 27 O 1.467670 0.000000 28 O 1.468102 2.483764 0.000000 29 O 1.474643 2.476271 2.479375 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8680046 0.3059946 0.2917187 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1445.3965244510 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1445.3728297105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00598 SCF Done: E(RwB97XD) = -1273.82392827 A.U. after 10 cycles Convg = 0.5472D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.93D+01 2.12D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.59D+00 3.46D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.55D-01 4.67D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.67D-03 8.61D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.36D-05 8.23D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.83D-07 5.76D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 79 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.06D-09 4.99D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 12 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.35D-12 3.08D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.35D-14 2.27D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.11D-16 1.51D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 618 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.69 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 -0.000003177 -0.000034906 -0.000023291 2 6 0.000054475 -0.000006107 -0.000020095 3 6 0.000039257 -0.000013971 0.000006805 4 6 0.000045013 0.000004841 0.000026950 5 6 0.000066732 -0.000026345 0.000035630 6 6 0.000066485 -0.000049669 -0.000013413 7 1 0.000066273 -0.000023782 0.000038502 8 1 0.000080135 -0.000034634 0.000057610 9 1 0.000087647 -0.000030774 0.000021175 10 1 0.000129751 -0.000052694 -0.000049045 11 6 0.000016053 0.000017637 -0.000047629 12 1 -0.000024100 0.000038350 -0.000025024 13 1 0.000031683 0.000017649 -0.000055501 14 1 0.000022143 0.000043910 -0.000085684 15 6 -0.000111798 -0.000032024 -0.000050261 16 1 0.000083133 -0.000080343 -0.000042050 17 1 -0.000148777 -0.000383760 -0.000361912 18 1 -0.000493605 -0.000216236 0.000123752 19 1 0.000017896 0.000005923 0.000003714 20 1 0.000060438 -0.000033346 0.000001553 21 1 0.000029643 -0.000001716 0.000039187 22 6 0.000034448 0.000141631 -0.000031902 23 9 0.000119626 0.000218334 -0.000123653 24 9 -0.000011798 0.000283173 0.000064676 25 9 0.000031259 0.000074964 -0.000106207 26 16 -0.000096519 0.000053637 0.000132560 27 8 0.000027112 -0.000068832 0.000066711 28 8 -0.000107948 0.000148826 0.000234832 29 8 -0.000111481 0.000040262 0.000182012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493605 RMS 0.000113155 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: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14990 NET REACTION COORDINATE UP TO THIS POINT = 7.49316 # 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 0.848545 0.673699 -0.516873 2 6 0 0.965827 0.042264 0.725290 3 6 0 0.886381 -1.542471 0.630037 4 6 0 2.205088 -0.972620 0.530449 5 6 0 2.737035 -0.776166 -0.876893 6 6 0 1.634195 0.015179 -1.598496 7 1 0 3.657641 -0.190746 -0.855073 8 1 0 2.951411 -1.735816 -1.352145 9 1 0 2.026701 0.762566 -2.291974 10 1 0 0.943064 -0.603054 -2.189767 11 6 0 0.548707 0.677976 2.024094 12 1 0 0.885329 0.071190 2.866879 13 1 0 0.983998 1.674999 2.126641 14 1 0 -0.541062 0.760915 2.063074 15 6 0 0.146611 1.946179 -0.724618 16 1 0 -0.089763 2.104769 -1.777806 17 1 0 -0.743553 2.025588 -0.094877 18 1 0 0.851928 2.738001 -0.425991 19 1 0 0.548521 -1.942664 1.578637 20 1 0 0.393363 -1.945650 -0.246318 21 1 0 2.879122 -1.014452 1.378602 22 6 0 -2.660966 -1.074499 -0.318094 23 9 0 -3.450675 -1.965213 -0.917480 24 9 0 -1.640197 -0.806149 -1.152130 25 9 0 -2.152489 -1.640693 0.781662 26 16 0 -3.583399 0.467760 0.098668 27 8 0 -4.706085 -0.018791 0.909045 28 8 0 -3.940232 1.010333 -1.217925 29 8 0 -2.585044 1.257569 0.843383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398369 0.000000 3 C 2.495645 1.589581 0.000000 4 C 2.376438 1.613605 1.440012 0.000000 5 C 2.407928 2.524678 2.506588 1.517291 0.000000 6 C 1.490236 2.418147 2.819904 2.415382 1.537268 7 H 2.958490 3.130129 3.422366 2.154277 1.091195 8 H 3.305372 3.379327 2.868933 2.164168 1.092131 9 H 2.132353 3.278440 3.892514 3.317945 2.207877 10 H 2.106562 2.985718 2.972710 3.021399 2.229784 11 C 2.558601 1.504995 2.643445 2.774715 3.913954 12 H 3.437172 2.143296 2.758145 2.879272 4.261767 13 H 2.830039 2.151729 3.549854 3.323970 4.254711 14 H 2.931680 2.139355 3.065416 3.591020 4.663898 15 C 1.468017 2.529475 3.814843 3.785751 3.760937 16 H 2.125637 3.410819 4.478049 4.479364 4.135483 17 H 2.130835 2.743762 3.989139 4.251443 4.536062 18 H 2.066305 2.933500 4.408948 4.063807 4.013267 19 H 3.365492 2.200519 1.083580 2.187212 3.489977 20 H 2.672336 2.285506 1.083337 2.198295 2.694090 21 H 3.250527 2.281264 2.193210 1.084175 2.272493 22 C 3.925860 3.935662 3.701569 4.940534 5.435041 23 F 5.060399 5.121928 4.624238 5.921942 6.301051 24 F 2.964345 3.322028 3.178346 4.200595 4.385980 25 F 4.006097 3.543927 3.044235 4.415643 5.235042 26 S 4.479222 4.611849 4.929737 5.980611 6.515133 27 O 5.776392 5.675216 5.803026 6.986947 7.691764 28 O 4.851513 5.364947 5.764370 6.689833 6.920533 29 O 3.739082 3.754943 4.465034 5.293112 5.951467 6 7 8 9 10 6 C 0.000000 7 H 2.165506 0.000000 8 H 2.204933 1.770051 0.000000 9 H 1.092501 2.373489 2.824939 0.000000 10 H 1.099761 3.052922 2.453205 1.746320 0.000000 11 C 3.839368 4.325477 4.795661 4.562901 4.421897 12 H 4.528081 4.648360 5.033302 5.328648 5.101725 13 H 4.129698 4.418143 5.254172 4.630758 4.880838 14 H 4.323767 5.200995 5.485868 5.055675 4.706346 15 C 2.589465 4.112274 4.670950 2.718875 3.046241 16 H 2.714879 4.490419 4.917318 2.558378 2.927242 17 H 3.457788 4.986034 5.420483 3.754566 3.760717 18 H 3.066019 4.078443 5.027985 2.960461 3.779135 19 H 3.886645 4.319582 3.795543 4.948223 4.018841 20 H 2.685684 3.755766 2.794726 3.766555 2.425227 21 H 3.387196 2.504773 2.825344 4.166238 4.080542 22 C 4.612508 6.402667 5.745030 5.407886 4.088331 23 F 5.499240 7.326717 6.420924 6.271496 4.772749 24 F 3.405212 5.341727 4.689046 4.148042 2.791268 25 F 4.769281 6.207967 5.532809 5.717388 4.414582 26 S 5.505314 7.333206 7.047293 6.105350 5.183863 27 O 6.818216 8.549479 8.166908 7.495829 6.469689 28 O 5.675333 7.700774 7.419844 6.067887 5.233935 29 O 5.030734 6.629743 6.665810 5.598543 5.010934 11 12 13 14 15 11 C 0.000000 12 H 1.091691 0.000000 13 H 1.092726 1.769150 0.000000 14 H 1.093615 1.776630 1.779157 0.000000 15 C 3.053758 4.118269 2.984030 3.106280 0.000000 16 H 4.110697 5.163269 4.072146 4.094139 1.090976 17 H 2.824187 3.904475 2.835928 2.509414 1.093284 18 H 3.215364 4.237451 2.768275 3.470553 1.101651 19 H 2.658230 2.414253 3.684757 2.954862 4.537578 20 H 3.473084 3.741880 4.369083 3.678578 3.928866 21 H 2.951577 2.714553 3.374049 3.913833 4.544831 22 C 4.342696 4.902332 5.179018 3.678682 4.143940 23 F 5.624443 6.104854 6.494933 4.978085 5.317579 24 F 4.133077 4.827053 4.877790 3.741835 3.309193 25 F 3.770454 4.062882 4.758186 3.163295 4.518893 26 S 4.563524 5.271602 5.141130 3.633269 4.095912 27 O 5.416794 5.924957 6.060405 4.391713 5.484398 28 O 5.547226 6.391686 5.989654 4.730912 4.221545 29 O 3.398589 4.188738 3.815635 2.431497 3.224089 16 17 18 19 20 16 H 0.000000 17 H 1.807196 0.000000 18 H 1.764984 1.778406 0.000000 19 H 5.296681 4.496346 5.100904 0.000000 20 H 4.357150 4.133551 4.709475 1.831541 0.000000 21 H 5.339169 4.953459 4.631088 2.516603 3.112313 22 C 4.341611 3.651964 5.185289 3.827806 3.176945 23 F 5.347957 4.892002 6.393292 4.714306 3.902239 24 F 3.356897 3.152854 4.393059 3.679570 2.500865 25 F 4.983393 4.024307 5.445908 2.832280 2.762445 26 S 4.290273 3.244844 5.010128 5.007316 4.664568 27 O 5.747965 4.570450 6.346159 5.635647 5.572434 28 O 4.041951 3.537052 5.155269 6.057215 5.334970 29 O 3.716827 2.204831 3.951680 4.538868 4.507657 21 22 23 24 25 21 H 0.000000 22 C 5.794390 0.000000 23 F 6.800167 1.332770 0.000000 24 F 5.183844 1.345212 2.162480 0.000000 25 F 5.105450 1.337381 2.162796 2.167593 0.000000 26 S 6.752730 1.844759 2.639987 2.638820 2.638098 27 O 7.664671 2.608237 2.949713 3.777306 3.027812 28 O 7.572668 2.606290 3.030480 2.931569 3.771249 29 O 5.941856 2.606402 3.773099 3.022207 2.931013 26 27 28 29 26 S 0.000000 27 O 1.467606 0.000000 28 O 1.468037 2.483874 0.000000 29 O 1.474825 2.476332 2.479244 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8711041 0.3054176 0.2915682 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1445.5680794256 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1445.5443529777 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00598 SCF Done: E(RwB97XD) = -1273.82407054 A.U. after 10 cycles Convg = 0.5405D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.93D+01 2.10D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.58D+00 4.04D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.56D-01 4.20D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.67D-03 8.74D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.35D-05 8.30D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.85D-07 5.89D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.07D-09 5.07D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 12 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.43D-12 3.10D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.39D-14 2.24D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.13D-16 1.48D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 616 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.75 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 -0.000020828 -0.000038999 -0.000030205 2 6 0.000046933 -0.000005592 -0.000018474 3 6 0.000036005 -0.000013241 0.000005713 4 6 0.000042462 0.000004247 0.000025141 5 6 0.000063960 -0.000023348 0.000034328 6 6 0.000062157 -0.000046869 -0.000012743 7 1 0.000062526 -0.000019515 0.000038175 8 1 0.000078865 -0.000030557 0.000054907 9 1 0.000082338 -0.000030051 0.000019818 10 1 0.000124109 -0.000050806 -0.000043512 11 6 0.000013805 0.000014614 -0.000044845 12 1 -0.000023258 0.000035887 -0.000023376 13 1 0.000026704 0.000016940 -0.000052551 14 1 0.000020200 0.000037659 -0.000080574 15 6 -0.000091315 -0.000014379 -0.000034977 16 1 0.000072698 -0.000074413 -0.000027443 17 1 -0.000100541 -0.000331566 -0.000329815 18 1 -0.000465243 -0.000225511 0.000094454 19 1 0.000017971 0.000004173 0.000002646 20 1 0.000056212 -0.000030723 0.000001046 21 1 0.000027523 -0.000002054 0.000037188 22 6 0.000025744 0.000134152 -0.000030369 23 9 0.000099252 0.000199953 -0.000106031 24 9 -0.000008123 0.000249447 0.000055536 25 9 0.000031781 0.000078574 -0.000098854 26 16 -0.000094078 0.000049801 0.000122568 27 8 0.000033692 -0.000057048 0.000069550 28 8 -0.000117533 0.000128287 0.000218811 29 8 -0.000104017 0.000040938 0.000153884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465243 RMS 0.000103283 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: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14989 NET REACTION COORDINATE UP TO THIS POINT = 7.64305 # 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 0.849423 0.668053 -0.520902 2 6 0 0.970310 0.041292 0.723703 3 6 0 0.889896 -1.543791 0.630390 4 6 0 2.208601 -0.972555 0.532857 5 6 0 2.742945 -0.778200 -0.873880 6 6 0 1.640729 0.011049 -1.599019 7 1 0 3.663208 -0.192242 -0.851478 8 1 0 2.958716 -1.738455 -1.347258 9 1 0 2.034123 0.760053 -2.290362 10 1 0 0.953537 -0.607990 -2.194033 11 6 0 0.549862 0.679685 2.020094 12 1 0 0.883305 0.074154 2.865031 13 1 0 0.986184 1.676389 2.121927 14 1 0 -0.539903 0.764324 2.055980 15 6 0 0.136264 1.933412 -0.732596 16 1 0 -0.084620 2.097822 -1.788050 17 1 0 -0.764742 1.996780 -0.115684 18 1 0 0.824799 2.731683 -0.412943 19 1 0 0.550040 -1.942402 1.578947 20 1 0 0.398578 -1.948427 -0.246296 21 1 0 2.881403 -1.014563 1.381981 22 6 0 -2.659195 -1.061630 -0.319873 23 9 0 -3.444402 -1.950390 -0.927883 24 9 0 -1.638582 -0.781978 -1.150473 25 9 0 -2.149395 -1.635030 0.775483 26 16 0 -3.589081 0.472772 0.109619 27 8 0 -4.706947 -0.025607 0.919376 28 8 0 -3.951980 1.022903 -1.202104 29 8 0 -2.593074 1.262890 0.857445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398744 0.000000 3 C 2.493865 1.589862 0.000000 4 C 2.376840 1.611730 1.440418 0.000000 5 C 2.408664 2.523108 2.506541 1.517302 0.000000 6 C 1.490018 2.417729 2.819848 2.415544 1.537407 7 H 2.960874 3.128487 3.422554 2.154334 1.091207 8 H 3.305035 3.377889 2.868623 2.164280 1.092123 9 H 2.131424 3.276111 3.892010 3.317068 2.207956 10 H 2.106773 2.989153 2.976095 3.023909 2.230192 11 C 2.558619 1.504975 2.644001 2.773659 3.912815 12 H 3.437791 2.143347 2.758878 2.879417 4.261950 13 H 2.831959 2.151470 3.550142 3.322100 4.252772 14 H 2.929132 2.139738 3.066598 3.590394 4.662676 15 C 1.467836 2.529141 3.810070 3.786898 3.763985 16 H 2.126580 3.413370 4.478826 4.480256 4.135497 17 H 2.129611 2.745706 3.978705 4.251861 4.536434 18 H 2.066599 2.924267 4.401416 4.065812 4.026291 19 H 3.363550 2.200707 1.083583 2.187631 3.490065 20 H 2.669201 2.286211 1.083376 2.198997 2.694318 21 H 3.252861 2.280447 2.193415 1.084177 2.272432 22 C 3.916965 3.934310 3.705607 4.942723 5.437864 23 F 5.045672 5.117051 4.623817 5.919997 6.297635 24 F 2.947731 3.316116 3.185127 4.203657 4.390249 25 F 3.997212 3.541933 3.044120 4.414732 5.233501 26 S 4.487316 4.620748 4.939530 5.990092 6.528916 27 O 5.781766 5.681022 5.806294 6.990773 7.699549 28 O 4.862450 5.375987 5.778384 6.704081 6.940729 29 O 3.755590 3.769336 4.478850 5.306473 5.969642 6 7 8 9 10 6 C 0.000000 7 H 2.165772 0.000000 8 H 2.204821 1.769995 0.000000 9 H 1.092575 2.373009 2.826103 0.000000 10 H 1.099765 3.052478 2.452697 1.745991 0.000000 11 C 3.838625 4.324246 4.794688 4.559553 4.424921 12 H 4.528291 4.648791 5.033514 5.326624 5.105329 13 H 4.128828 4.415809 5.252359 4.626677 4.883335 14 H 4.322221 5.199468 5.485094 5.051368 4.709163 15 C 2.590286 4.119693 4.671900 2.721264 3.043428 16 H 2.714255 4.490855 4.916626 2.555585 2.926433 17 H 3.453939 4.993991 5.415984 3.753980 3.749245 18 H 3.078046 4.098562 5.040702 2.979009 3.787119 19 H 3.886520 4.319935 3.795522 4.947456 4.022294 20 H 2.685581 3.756094 2.794729 3.766839 2.428669 21 H 3.387848 2.505149 2.824667 4.165723 4.082873 22 C 4.612613 6.404000 5.751046 5.406347 4.095131 23 F 5.491468 7.322229 6.420335 6.262355 4.769386 24 F 3.403522 5.342861 4.699863 4.143183 2.799708 25 F 4.765802 6.206044 5.532587 5.712936 4.415996 26 S 5.521190 7.345859 7.062977 6.120691 5.206749 27 O 6.829103 8.557055 8.175198 7.507444 6.486414 28 O 5.697349 7.719495 7.443378 6.089895 5.263823 29 O 5.052367 6.646720 6.685144 5.618940 5.038865 11 12 13 14 15 11 C 0.000000 12 H 1.091683 0.000000 13 H 1.092780 1.769165 0.000000 14 H 1.093636 1.776632 1.779088 0.000000 15 C 3.052899 4.117988 2.989435 3.098407 0.000000 16 H 4.112863 5.165586 4.075800 4.094151 1.090782 17 H 2.832748 3.911164 2.859246 2.507114 1.093804 18 H 3.194676 4.220308 2.750501 3.439258 1.101588 19 H 2.658938 2.414866 3.685200 2.956671 4.531708 20 H 3.473669 3.742479 4.369560 3.679706 3.920966 21 H 2.951906 2.716088 3.373514 3.914594 4.549481 22 C 4.336550 4.897237 5.171839 3.670174 4.117670 23 F 5.618007 6.100330 6.487292 4.970837 5.286135 24 F 4.120466 4.818418 4.862260 3.725518 3.270786 25 F 3.767352 4.060147 4.755025 3.160226 4.498034 26 S 4.563285 5.268152 5.141121 3.629160 4.089130 27 O 5.416923 5.920004 6.062563 4.390913 5.479367 28 O 5.546795 6.389186 5.988463 4.724854 4.214642 29 O 3.401459 4.186730 3.818506 2.429108 3.229105 16 17 18 19 20 16 H 0.000000 17 H 1.808200 0.000000 18 H 1.766280 1.776257 0.000000 19 H 5.297440 4.485262 5.088241 0.000000 20 H 4.356905 4.115219 4.702432 1.831526 0.000000 21 H 5.341660 4.960398 4.635270 2.516930 3.112524 22 C 4.331988 3.603403 5.151321 3.831509 3.184619 23 F 5.330670 4.839462 6.357126 4.715911 3.902955 24 F 3.333849 3.091259 4.354080 3.685971 2.515583 25 F 4.976864 3.987666 5.415382 2.833192 2.763044 26 S 4.303857 3.217181 4.985789 5.012415 4.678707 27 O 5.762379 4.549987 6.322812 5.634274 5.578747 28 O 4.056508 3.505315 5.134231 6.065926 5.354412 29 O 3.740067 2.197356 3.931043 4.546826 4.525570 21 22 23 24 25 21 H 0.000000 22 C 5.796270 0.000000 23 F 6.799048 1.332712 0.000000 24 F 5.186298 1.345271 2.162341 0.000000 25 F 5.105070 1.337343 2.162857 2.167472 0.000000 26 S 6.760046 1.844869 2.639897 2.639447 2.637972 27 O 7.666492 2.608136 2.951470 3.777730 3.025231 28 O 7.584450 2.606704 3.028746 2.934634 3.771574 29 O 5.952464 2.606500 3.773237 3.020642 2.932832 26 27 28 29 26 S 0.000000 27 O 1.467554 0.000000 28 O 1.467978 2.483954 0.000000 29 O 1.474977 2.476392 2.479105 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8742956 0.3047739 0.2913590 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1445.6898244035 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1445.6660680692 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00599 SCF Done: E(RwB97XD) = -1273.82419570 A.U. after 10 cycles Convg = 0.5112D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.92D+01 2.08D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.57D+00 4.12D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.56D-01 4.21D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.67D-03 8.85D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.30D-05 8.40D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.88D-07 6.01D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 78 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.08D-09 5.18D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.49D-12 3.07D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.43D-14 2.20D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.15D-16 1.48D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 618 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.80 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 0.000025273 -0.000017172 -0.000007639 2 6 0.000030975 0.000000031 -0.000019766 3 6 0.000030662 -0.000013696 0.000003298 4 6 0.000035192 -0.000000418 0.000018980 5 6 0.000057715 -0.000019549 0.000031239 6 6 0.000056258 -0.000041640 -0.000011781 7 1 0.000055762 -0.000015275 0.000037598 8 1 0.000073559 -0.000025271 0.000050140 9 1 0.000075534 -0.000027562 0.000017075 10 1 0.000111017 -0.000044144 -0.000035830 11 6 0.000010150 0.000011216 -0.000040025 12 1 -0.000022833 0.000032052 -0.000022057 13 1 0.000022131 0.000014598 -0.000049632 14 1 0.000016161 0.000031892 -0.000072626 15 6 -0.000065068 0.000005127 -0.000016089 16 1 0.000055599 -0.000066098 -0.000014256 17 1 -0.000074791 -0.000300386 -0.000296026 18 1 -0.000406510 -0.000215456 0.000056105 19 1 0.000014370 0.000003155 0.000000321 20 1 0.000057778 -0.000030545 0.000004744 21 1 0.000021157 -0.000001652 0.000034330 22 6 0.000016949 0.000118979 -0.000031387 23 9 0.000077031 0.000174904 -0.000083396 24 9 -0.000054581 0.000211331 0.000043786 25 9 0.000028069 0.000075309 -0.000088447 26 16 -0.000093818 0.000036818 0.000103585 27 8 0.000041439 -0.000043411 0.000065514 28 8 -0.000119996 0.000099036 0.000200657 29 8 -0.000075184 0.000047829 0.000121584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406510 RMS 0.000090930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 40 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14988 NET REACTION COORDINATE UP TO THIS POINT = 7.79293 # 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 0.851308 0.662730 -0.524850 2 6 0 0.975024 0.040413 0.722065 3 6 0 0.893566 -1.545044 0.630584 4 6 0 2.212349 -0.972629 0.535407 5 6 0 2.749449 -0.780251 -0.870571 6 6 0 1.648119 0.007062 -1.599402 7 1 0 3.669368 -0.193769 -0.847276 8 1 0 2.966700 -1.741061 -1.342121 9 1 0 2.042534 0.757467 -2.288748 10 1 0 0.964670 -0.612694 -2.197995 11 6 0 0.550926 0.681383 2.015960 12 1 0 0.881096 0.077162 2.863105 13 1 0 0.988139 1.677823 2.117116 14 1 0 -0.538841 0.767573 2.048524 15 6 0 0.126808 1.920746 -0.740651 16 1 0 -0.079145 2.090725 -1.798055 17 1 0 -0.784725 1.967404 -0.136887 18 1 0 0.797685 2.725505 -0.400670 19 1 0 0.551484 -1.942051 1.579019 20 1 0 0.404147 -1.951196 -0.246504 21 1 0 2.883686 -1.014846 1.385679 22 6 0 -2.658833 -1.048879 -0.321733 23 9 0 -3.440460 -1.935931 -0.936681 24 9 0 -1.639660 -0.758551 -1.150372 25 9 0 -2.146198 -1.628788 0.768847 26 16 0 -3.595321 0.477896 0.120736 27 8 0 -4.707224 -0.031587 0.931706 28 8 0 -3.966191 1.034663 -1.185891 29 8 0 -2.600460 1.268724 0.869659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399064 0.000000 3 C 2.492203 1.590182 0.000000 4 C 2.377178 1.609990 1.440800 0.000000 5 C 2.409286 2.521620 2.506527 1.517321 0.000000 6 C 1.489788 2.417308 2.819790 2.415690 1.537525 7 H 2.962940 3.126846 3.422731 2.154377 1.091217 8 H 3.304697 3.376579 2.868426 2.164404 1.092114 9 H 2.130571 3.273949 3.891552 3.316312 2.208061 10 H 2.106886 2.992224 2.979125 3.026176 2.230597 11 C 2.558573 1.504947 2.644550 2.772745 3.911770 12 H 3.438316 2.143414 2.759685 2.879665 4.262187 13 H 2.833570 2.151150 3.550435 3.320449 4.250955 14 H 2.926732 2.140103 3.067660 3.589829 4.661516 15 C 1.467676 2.528766 3.805246 3.788063 3.767029 16 H 2.127431 3.415561 4.479204 4.481086 4.135659 17 H 2.128213 2.747327 3.967740 4.251849 4.536330 18 H 2.067205 2.915768 4.394345 4.068625 4.039866 19 H 3.361702 2.200891 1.083589 2.188007 3.490175 20 H 2.666465 2.287036 1.083408 2.199676 2.694627 21 H 3.254987 2.279681 2.193594 1.084176 2.272382 22 C 3.910492 3.934589 3.711148 4.946606 5.442692 23 F 5.034076 5.114086 4.625245 5.920240 6.297217 24 F 2.935343 3.313750 3.194935 4.210185 4.398073 25 F 3.988703 3.539838 3.044059 4.413838 5.232119 26 S 4.497049 4.630447 4.949984 6.000417 6.543832 27 O 5.787997 5.686570 5.809482 6.994505 7.707832 28 O 4.876844 5.389290 5.794110 6.720599 6.963704 29 O 3.771814 3.783466 4.492512 5.319634 5.987339 6 7 8 9 10 6 C 0.000000 7 H 2.165981 0.000000 8 H 2.204718 1.769951 0.000000 9 H 1.092643 2.372611 2.827159 0.000000 10 H 1.099779 3.052102 2.452316 1.745671 0.000000 11 C 3.837888 4.323042 4.793840 4.556446 4.427554 12 H 4.528488 4.649171 5.033846 5.324786 5.108582 13 H 4.127895 4.413555 5.250694 4.622817 4.885406 14 H 4.320710 5.197967 5.484390 5.047329 4.711539 15 C 2.591143 4.127018 4.672855 2.723936 3.040424 16 H 2.713772 4.491575 4.916058 2.553405 2.925402 17 H 3.449727 5.001426 5.410960 3.753378 3.737038 18 H 3.090328 4.119246 5.053827 2.997943 3.794974 19 H 3.886387 4.320255 3.795619 4.946741 4.025388 20 H 2.685623 3.756480 2.794854 3.767217 2.431890 21 H 3.388455 2.505504 2.824035 4.165339 4.084980 22 C 4.614898 6.407303 5.759073 5.406929 4.103704 23 F 5.487081 7.320709 6.422932 6.256653 4.769386 24 F 3.405479 5.347582 4.713878 4.141590 2.810930 25 F 4.762505 6.204188 5.532677 5.708641 4.417250 26 S 5.538431 7.359612 7.079819 6.137522 5.230623 27 O 6.840934 8.564951 8.184234 7.520184 6.504083 28 O 5.722537 7.741155 7.469540 6.115383 5.296370 29 O 5.073309 6.663144 6.704031 5.638644 5.065607 11 12 13 14 15 11 C 0.000000 12 H 1.091672 0.000000 13 H 1.092831 1.769201 0.000000 14 H 1.093655 1.776634 1.779025 0.000000 15 C 3.052016 4.117622 2.994618 3.090695 0.000000 16 H 4.114601 5.167486 4.078988 4.093681 1.090602 17 H 2.841226 3.917642 2.882261 2.505210 1.094350 18 H 3.174812 4.203916 2.733708 3.408571 1.101500 19 H 2.659572 2.415521 3.685607 2.958260 4.525750 20 H 3.474300 3.743179 4.370071 3.680772 3.913187 21 H 2.952324 2.717653 3.373212 3.915364 4.554048 22 C 4.331416 4.893082 5.165587 3.662237 4.093160 23 F 5.612449 6.096455 6.480538 4.963847 5.257165 24 F 4.110686 4.812549 4.849507 3.711306 3.235261 25 F 3.763862 4.057178 4.751376 3.156535 4.477090 26 S 4.563403 5.264929 5.141348 3.625238 4.083877 27 O 5.415910 5.913666 6.063368 4.388776 5.475057 28 O 5.548064 6.388065 5.989065 4.720118 4.211417 29 O 3.404439 4.185078 3.821197 2.427168 3.233608 16 17 18 19 20 16 H 0.000000 17 H 1.809013 0.000000 18 H 1.767615 1.774351 0.000000 19 H 5.297698 4.473658 5.076009 0.000000 20 H 4.356375 4.096444 4.695761 1.831482 0.000000 21 H 5.344072 4.966816 4.640331 2.517193 3.112698 22 C 4.323358 3.555898 5.118567 3.836241 3.194006 23 F 5.315483 4.788384 6.322830 4.718516 3.906095 24 F 3.312563 3.031319 4.317564 3.694774 2.533086 25 F 4.969555 3.950514 5.384617 2.834078 2.763900 26 S 4.318155 3.191309 4.962068 5.017840 4.693729 27 O 5.777103 4.530326 6.299271 5.632308 5.585623 28 O 4.074204 3.477376 5.115667 6.075767 5.375654 29 O 3.761570 2.190475 3.909391 4.554889 4.543276 21 22 23 24 25 21 H 0.000000 22 C 5.799649 0.000000 23 F 6.799748 1.332653 0.000000 24 F 5.192100 1.345230 2.162121 0.000000 25 F 5.104620 1.337331 2.162932 2.167325 0.000000 26 S 6.768005 1.844948 2.639825 2.639910 2.637826 27 O 7.667777 2.608045 2.953318 3.778025 3.022653 28 O 7.598308 2.607126 3.027033 2.937622 3.771916 29 O 5.962954 2.606551 3.773364 3.018858 2.934637 26 27 28 29 26 S 0.000000 27 O 1.467506 0.000000 28 O 1.467927 2.483996 0.000000 29 O 1.475142 2.476513 2.478970 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8774421 0.3039934 0.2910102 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1445.6691418352 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1445.6453628757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -1273.82430293 A.U. after 10 cycles Convg = 0.5141D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.92D+01 2.06D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.55D+00 4.08D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.57D-01 4.20D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.68D-03 9.00D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.33D-05 8.51D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.90D-07 6.13D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.09D-09 5.27D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.55D-12 3.05D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.49D-14 2.17D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.18D-16 1.44D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 617 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.86 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 0.000007593 -0.000014601 -0.000011438 2 6 0.000032157 0.000001766 -0.000014854 3 6 0.000023758 -0.000008550 0.000003650 4 6 0.000032842 -0.000001439 0.000017427 5 6 0.000053893 -0.000016649 0.000029943 6 6 0.000054482 -0.000032692 -0.000008584 7 1 0.000053017 -0.000014386 0.000037832 8 1 0.000067910 -0.000021578 0.000045641 9 1 0.000074159 -0.000023414 0.000015824 10 1 0.000098862 -0.000034395 -0.000027524 11 6 0.000008221 0.000009481 -0.000035044 12 1 -0.000021166 0.000028293 -0.000020345 13 1 0.000016845 0.000013585 -0.000043454 14 1 0.000012993 0.000024225 -0.000064584 15 6 -0.000053665 0.000016789 0.000002712 16 1 0.000051411 -0.000053918 -0.000004121 17 1 -0.000013708 -0.000235445 -0.000256398 18 1 -0.000362347 -0.000205976 0.000030363 19 1 0.000010841 0.000004286 -0.000002836 20 1 0.000061980 -0.000031264 0.000006877 21 1 0.000017257 -0.000003596 0.000031982 22 6 0.000001109 0.000098713 -0.000024050 23 9 0.000037101 0.000140363 -0.000055586 24 9 -0.000074417 0.000157613 0.000004652 25 9 0.000022617 0.000071920 -0.000078753 26 16 -0.000096791 0.000030004 0.000082730 27 8 0.000047648 -0.000022696 0.000068361 28 8 -0.000119810 0.000068652 0.000184187 29 8 -0.000044790 0.000054908 0.000085391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362347 RMS 0.000078020 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: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14985 NET REACTION COORDINATE UP TO THIS POINT = 7.94278 # 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 0.853653 0.657313 -0.528904 2 6 0 0.979726 0.039457 0.720337 3 6 0 0.897567 -1.546399 0.630866 4 6 0 2.216369 -0.972624 0.538413 5 6 0 2.756707 -0.782272 -0.866614 6 6 0 1.656486 0.003049 -1.599586 7 1 0 3.676280 -0.195268 -0.842100 8 1 0 2.975673 -1.743655 -1.336190 9 1 0 2.052265 0.754894 -2.286694 10 1 0 0.977140 -0.617435 -2.202095 11 6 0 0.551705 0.683153 2.011533 12 1 0 0.878519 0.080455 2.861043 13 1 0 0.989720 1.679386 2.111848 14 1 0 -0.538060 0.770774 2.040501 15 6 0 0.118332 1.908124 -0.748941 16 1 0 -0.073487 2.083469 -1.807956 17 1 0 -0.802663 1.939292 -0.157788 18 1 0 0.771685 2.718812 -0.389856 19 1 0 0.552989 -1.941705 1.579110 20 1 0 0.410694 -1.954604 -0.246726 21 1 0 2.885927 -1.014777 1.390096 22 6 0 -2.660687 -1.036531 -0.324292 23 9 0 -3.441156 -1.922109 -0.942728 24 9 0 -1.645229 -0.737481 -1.154219 25 9 0 -2.142476 -1.621776 0.760825 26 16 0 -3.601873 0.483408 0.132207 27 8 0 -4.705681 -0.035974 0.947903 28 8 0 -3.984299 1.045647 -1.168695 29 8 0 -2.605827 1.275377 0.878701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399372 0.000000 3 C 2.490652 1.590502 0.000000 4 C 2.377573 1.608318 1.441182 0.000000 5 C 2.409993 2.520181 2.506539 1.517333 0.000000 6 C 1.489618 2.416892 2.819870 2.415874 1.537681 7 H 2.965166 3.125333 3.422927 2.154400 1.091233 8 H 3.304440 3.375292 2.868230 2.164526 1.092110 9 H 2.129793 3.271761 3.891199 3.315490 2.208108 10 H 2.107083 2.995350 2.982445 3.028569 2.231040 11 C 2.558448 1.504903 2.645139 2.771783 3.910656 12 H 3.438768 2.143489 2.760562 2.879830 4.262313 13 H 2.834910 2.150761 3.550703 3.318663 4.248910 14 H 2.924308 2.140405 3.068776 3.589231 4.660339 15 C 1.467529 2.528377 3.800632 3.789161 3.770026 16 H 2.128258 3.417529 4.479592 4.482030 4.136254 17 H 2.127106 2.749070 3.957626 4.251882 4.536349 18 H 2.067808 2.907705 4.387453 4.071301 4.052801 19 H 3.359913 2.201045 1.083589 2.188378 3.490304 20 H 2.664197 2.288075 1.083441 2.200271 2.694884 21 H 3.257082 2.278944 2.193770 1.084181 2.272333 22 C 3.906605 3.937208 3.719337 4.953183 5.450405 23 F 5.026933 5.114462 4.630537 5.924769 6.302263 24 F 2.929314 3.317828 3.210403 4.222823 4.411549 25 F 3.979251 3.536874 3.043753 4.412527 5.230231 26 S 4.507664 4.640479 4.961224 6.011404 6.559812 27 O 5.793773 5.690460 5.811909 6.997126 7.716001 28 O 4.895500 5.405775 5.812894 6.740617 6.990973 29 O 3.785678 3.795888 4.505287 5.331311 6.003067 6 7 8 9 10 6 C 0.000000 7 H 2.166260 0.000000 8 H 2.204678 1.769880 0.000000 9 H 1.092716 2.372147 2.828230 0.000000 10 H 1.099785 3.051748 2.451998 1.745376 0.000000 11 C 3.837090 4.321783 4.792939 4.553194 4.430257 12 H 4.528624 4.649382 5.034103 5.322756 5.111960 13 H 4.126672 4.411093 5.248827 4.618534 4.887294 14 H 4.319220 5.196468 5.483677 5.043277 4.714082 15 C 2.592070 4.134239 4.673836 2.726668 3.037706 16 H 2.713738 4.492914 4.915976 2.552083 2.924730 17 H 3.446046 5.008549 5.406344 3.753086 3.726089 18 H 3.101885 4.139210 5.066233 3.015768 3.802231 19 H 3.886370 4.320560 3.795734 4.946100 4.028784 20 H 2.686007 3.756832 2.794736 3.767970 2.435642 21 H 3.389055 2.505783 2.823465 4.164794 4.087198 22 C 4.620074 6.413501 5.769967 5.410373 4.115285 23 F 5.488501 7.324616 6.431357 6.257017 4.775931 24 F 3.412925 5.358159 4.732677 4.145014 2.826530 25 F 4.758540 6.201791 5.532429 5.703663 4.418099 26 S 5.556995 7.374374 7.097895 6.155816 5.256252 27 O 6.853349 8.572442 8.193684 7.533786 6.523423 28 O 5.752489 7.767303 7.499964 6.146101 5.333820 29 O 5.091958 6.677486 6.721119 5.655833 5.090353 11 12 13 14 15 11 C 0.000000 12 H 1.091659 0.000000 13 H 1.092887 1.769249 0.000000 14 H 1.093665 1.776662 1.778982 0.000000 15 C 3.050996 4.117067 2.999291 3.083083 0.000000 16 H 4.115852 5.168939 4.081489 4.092629 1.090437 17 H 2.849237 3.923645 2.903694 2.503582 1.094836 18 H 3.155782 4.188159 2.717805 3.378892 1.101375 19 H 2.660238 2.416289 3.686034 2.959866 4.519947 20 H 3.475252 3.744135 4.370815 3.682285 3.906195 21 H 2.952582 2.718989 3.372691 3.915981 4.558334 22 C 4.328146 4.890807 5.161052 3.655700 4.071150 23 F 5.608741 6.094139 6.475636 4.957745 5.232418 24 F 4.106909 4.812551 4.842664 3.702281 3.205249 25 F 3.759731 4.054000 4.746955 3.152144 4.455428 26 S 4.563330 5.261448 5.141213 3.620928 4.079971 27 O 5.411891 5.903978 6.060926 4.383341 5.470823 28 O 5.551628 6.388848 5.992032 4.717102 4.213269 29 O 3.406471 4.183083 3.822542 2.424884 3.235835 16 17 18 19 20 16 H 0.000000 17 H 1.809844 0.000000 18 H 1.768894 1.772027 0.000000 19 H 5.297802 4.462817 5.064095 0.000000 20 H 4.356363 4.079530 4.689521 1.831417 0.000000 21 H 5.346475 4.972742 4.645205 2.517444 3.112755 22 C 4.316162 3.512192 5.088032 3.843175 3.206595 23 F 5.304193 4.742171 6.292205 4.723689 3.914360 24 F 3.294768 2.977902 4.286220 3.708558 2.555729 25 F 4.960664 3.914096 5.353232 2.835044 2.764888 26 S 4.332890 3.168481 4.939392 5.023702 4.710433 27 O 5.791720 4.511959 6.275347 5.628840 5.593351 28 O 4.096361 3.455913 5.101514 6.087830 5.400693 29 O 3.779402 2.183229 3.885913 4.562708 4.560565 21 22 23 24 25 21 H 0.000000 22 C 5.805560 0.000000 23 F 6.804212 1.332608 0.000000 24 F 5.204018 1.345127 2.161811 0.000000 25 F 5.103848 1.337361 2.163068 2.167170 0.000000 26 S 6.776312 1.845111 2.639664 2.640818 2.637575 27 O 7.667210 2.607987 2.954830 3.778545 3.019899 28 O 7.615298 2.607763 3.025499 2.941259 3.772334 29 O 5.972076 2.606745 3.773499 3.017798 2.936339 26 27 28 29 26 S 0.000000 27 O 1.467484 0.000000 28 O 1.467892 2.484005 0.000000 29 O 1.475323 2.476655 2.478868 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8803738 0.3030538 0.2904863 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1445.4313395094 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1445.4075493421 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -1273.82438915 A.U. after 10 cycles Convg = 0.5465D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.91D+01 2.05D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.54D+00 4.02D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.57D-01 4.15D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.70D-03 9.10D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.35D-05 8.67D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.91D-07 6.25D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 78 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.10D-09 5.36D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.58D-12 3.01D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.53D-14 2.16D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.22D-16 1.48D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 618 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.92 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 0.000007226 -0.000009460 -0.000008326 2 6 0.000021440 0.000000056 -0.000010884 3 6 0.000016416 -0.000007020 0.000002942 4 6 0.000024580 0.000000546 0.000015319 5 6 0.000042702 -0.000011560 0.000027060 6 6 0.000042243 -0.000023456 -0.000006173 7 1 0.000042582 -0.000009967 0.000035218 8 1 0.000055704 -0.000014814 0.000039622 9 1 0.000062622 -0.000017508 0.000015832 10 1 0.000078795 -0.000022997 -0.000016507 11 6 0.000002691 0.000005954 -0.000027358 12 1 -0.000020038 0.000022796 -0.000017130 13 1 0.000008903 0.000009191 -0.000034486 14 1 0.000007593 0.000016187 -0.000050807 15 6 -0.000024848 0.000039664 0.000019225 16 1 0.000037898 -0.000040030 0.000010975 17 1 0.000015021 -0.000221975 -0.000238442 18 1 -0.000272544 -0.000180758 -0.000012067 19 1 0.000007704 0.000003043 -0.000003179 20 1 0.000065124 -0.000025892 0.000004652 21 1 0.000010239 0.000000447 0.000028109 22 6 -0.000018623 0.000068749 -0.000008710 23 9 -0.000009008 0.000092690 -0.000024100 24 9 -0.000046768 0.000159103 -0.000001623 25 9 0.000006865 0.000063200 -0.000075307 26 16 -0.000091567 0.000029951 0.000058125 27 8 0.000071963 0.000003823 0.000060791 28 8 -0.000106219 0.000027050 0.000174685 29 8 -0.000038696 0.000042985 0.000042542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272544 RMS 0.000065980 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: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14973 NET REACTION COORDINATE UP TO THIS POINT = 8.09251 # 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 0.856615 0.652012 -0.533086 2 6 0 0.984088 0.038432 0.718426 3 6 0 0.901674 -1.547797 0.630966 4 6 0 2.220433 -0.972559 0.541687 5 6 0 2.764374 -0.784318 -0.862256 6 6 0 1.665465 -0.001054 -1.599682 7 1 0 3.683559 -0.196745 -0.836335 8 1 0 2.985190 -1.746306 -1.329708 9 1 0 2.062744 0.752037 -2.284659 10 1 0 0.990037 -0.622227 -2.205900 11 6 0 0.551747 0.684637 2.006886 12 1 0 0.875298 0.083508 2.858743 13 1 0 0.990233 1.680782 2.106523 14 1 0 -0.538035 0.773299 2.032114 15 6 0 0.111411 1.895938 -0.757808 16 1 0 -0.066930 2.076101 -1.818212 17 1 0 -0.818468 1.912287 -0.179320 18 1 0 0.747663 2.712090 -0.381189 19 1 0 0.554230 -1.941535 1.578815 20 1 0 0.418088 -1.958176 -0.247450 21 1 0 2.887902 -1.014297 1.395031 22 6 0 -2.663825 -1.024375 -0.326227 23 9 0 -3.443936 -1.908737 -0.946819 24 9 0 -1.652546 -0.717343 -1.158280 25 9 0 -2.139410 -1.614256 0.753405 26 16 0 -3.608888 0.489191 0.143826 27 8 0 -4.702647 -0.038804 0.967463 28 8 0 -4.005835 1.054484 -1.151361 29 8 0 -2.610230 1.283732 0.884410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399648 0.000000 3 C 2.489219 1.590775 0.000000 4 C 2.377891 1.606826 1.441525 0.000000 5 C 2.410589 2.518907 2.506444 1.517354 0.000000 6 C 1.489416 2.416498 2.819855 2.416045 1.537824 7 H 2.967147 3.124058 3.423039 2.154430 1.091245 8 H 3.304144 3.374101 2.867871 2.164638 1.092105 9 H 2.129028 3.269748 3.890783 3.314714 2.208144 10 H 2.107082 2.998031 2.985347 3.030815 2.231574 11 C 2.558411 1.504868 2.645632 2.770852 3.909671 12 H 3.439194 2.143554 2.761313 2.879830 4.262343 13 H 2.836152 2.150386 3.550892 3.316975 4.247110 14 H 2.922330 2.140715 3.069767 3.588668 4.659341 15 C 1.467372 2.528075 3.796383 3.790111 3.772651 16 H 2.128969 3.419249 4.479877 4.482797 4.136680 17 H 2.125875 2.750725 3.948118 4.251718 4.535949 18 H 2.068541 2.900603 4.381189 4.073989 4.064901 19 H 3.358281 2.201208 1.083589 2.188786 3.490375 20 H 2.662138 2.289043 1.083458 2.200597 2.694622 21 H 3.258888 2.278276 2.193973 1.084183 2.272332 22 C 3.904684 3.940574 3.728669 4.961041 5.459881 23 F 5.022286 5.115849 4.637242 5.931034 6.309880 24 F 2.926071 3.323411 3.227243 4.237333 4.427336 25 F 3.970794 3.533956 3.044274 4.411897 5.229365 26 S 4.519451 4.650674 4.973107 6.022955 6.576663 27 O 5.799507 5.692710 5.813666 6.998731 7.723994 28 O 4.918097 5.424740 5.833713 6.763264 7.021432 29 O 3.798339 3.807551 4.518326 5.342623 6.017811 6 7 8 9 10 6 C 0.000000 7 H 2.166495 0.000000 8 H 2.204646 1.769824 0.000000 9 H 1.092781 2.371682 2.829233 0.000000 10 H 1.099800 3.051525 2.451917 1.745138 0.000000 11 C 3.836388 4.320762 4.792076 4.550276 4.432556 12 H 4.528694 4.649567 5.034182 5.320860 5.114865 13 H 4.125586 4.409027 5.247139 4.614686 4.888849 14 H 4.317983 5.195271 5.483008 5.039745 4.716276 15 C 2.592762 4.140741 4.674572 2.729008 3.034817 16 H 2.713580 4.494005 4.915777 2.550731 2.923774 17 H 3.442125 5.014771 5.401528 3.752335 3.715034 18 H 3.112593 4.157880 5.077747 3.032234 3.808673 19 H 3.886278 4.320873 3.795680 4.945440 4.031696 20 H 2.686040 3.756691 2.793955 3.768338 2.438732 21 H 3.389590 2.506083 2.823031 4.164245 4.089292 22 C 4.627269 6.421407 5.782691 5.415861 4.128632 23 F 5.492856 7.331052 6.442565 6.260437 4.785448 24 F 3.423025 5.371098 4.753604 4.151047 2.844257 25 F 4.755682 6.200289 5.533383 5.699761 4.419847 26 S 5.576643 7.389926 7.116924 6.175276 5.282667 27 O 6.866186 8.579458 8.203377 7.547996 6.543491 28 O 5.786086 7.796897 7.533304 6.180898 5.374212 29 O 5.109105 6.690632 6.737372 5.671189 5.113181 11 12 13 14 15 11 C 0.000000 12 H 1.091651 0.000000 13 H 1.092933 1.769274 0.000000 14 H 1.093674 1.776693 1.778951 0.000000 15 C 3.050357 4.116779 3.003833 3.076648 0.000000 16 H 4.117075 5.170312 4.083799 4.091972 1.090284 17 H 2.857291 3.929772 2.924051 2.503273 1.095258 18 H 3.138766 4.174074 2.703913 3.352008 1.101255 19 H 2.660832 2.417044 3.686429 2.961224 4.514654 20 H 3.476256 3.745124 4.371562 3.683958 3.899836 21 H 2.952688 2.719964 3.372064 3.916429 4.562136 22 C 4.324816 4.888438 5.156383 3.648614 4.051718 23 F 5.604948 6.091563 6.470657 4.950921 5.210736 24 F 4.103990 4.813298 4.836758 3.693611 3.178232 25 F 3.754790 4.050102 4.741611 3.146414 4.435248 26 S 4.562901 5.257687 5.140426 3.616142 4.078296 27 O 5.404852 5.891127 6.055025 4.374585 5.467627 28 O 5.557236 6.391338 5.997229 4.715847 4.220740 29 O 3.408367 4.181799 3.822898 2.423171 3.237129 16 17 18 19 20 16 H 0.000000 17 H 1.810417 0.000000 18 H 1.770050 1.770085 0.000000 19 H 5.297833 4.452784 5.053243 0.000000 20 H 4.356366 4.063767 4.683791 1.831408 0.000000 21 H 5.348506 4.978017 4.649897 2.517850 3.112657 22 C 4.310780 3.471441 5.059885 3.850486 3.221238 23 F 5.295511 4.699188 6.264303 4.729190 3.925149 24 F 3.279179 2.927286 4.257450 3.722929 2.580079 25 F 4.952487 3.879610 5.323511 2.836215 2.767813 26 S 4.348947 3.148979 4.918989 5.029828 4.728555 27 O 5.807124 4.495411 6.252372 5.623958 5.601958 28 O 4.123514 3.440930 5.092796 6.101163 5.428101 29 O 3.794784 2.176469 3.862304 4.571472 4.578405 21 22 23 24 25 21 H 0.000000 22 C 5.812443 0.000000 23 F 6.810026 1.332594 0.000000 24 F 5.217590 1.345089 2.161762 0.000000 25 F 5.103480 1.337376 2.163161 2.167033 0.000000 26 S 6.784855 1.845257 2.639465 2.641681 2.637317 27 O 7.664910 2.608023 2.957276 3.779195 3.016298 28 O 7.634630 2.608351 3.022954 2.945741 3.772778 29 O 5.980897 2.606889 3.773635 3.015633 2.938906 26 27 28 29 26 S 0.000000 27 O 1.467469 0.000000 28 O 1.467867 2.483997 0.000000 29 O 1.475492 2.476733 2.478837 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8832440 0.3020106 0.2898517 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1445.0739487411 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1445.0501551426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -1273.82445365 A.U. after 10 cycles Convg = 0.5578D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.91D+01 2.03D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.52D+00 3.96D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.58D-01 4.09D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.70D-03 9.15D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.37D-05 8.86D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.92D-07 6.33D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.10D-09 5.38D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.61D-12 3.09D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.58D-14 2.14D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.24D-16 1.59D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 617 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 146.97 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 0.000000035 -0.000006153 -0.000008997 2 6 0.000011552 0.000001186 -0.000011269 3 6 0.000025841 -0.000012895 -0.000005484 4 6 0.000018705 0.000000347 0.000016140 5 6 0.000034493 -0.000007969 0.000023696 6 6 0.000034602 -0.000017780 -0.000004277 7 1 0.000034790 -0.000006410 0.000030510 8 1 0.000046621 -0.000010256 0.000034214 9 1 0.000052321 -0.000015424 0.000012068 10 1 0.000065583 -0.000019658 -0.000010446 11 6 -0.000002915 0.000002226 -0.000023581 12 1 -0.000020947 0.000017013 -0.000015857 13 1 -0.000000062 0.000008821 -0.000029276 14 1 0.000001497 0.000008836 -0.000043437 15 6 -0.000022648 0.000046661 0.000025776 16 1 0.000033460 -0.000030753 0.000014519 17 1 0.000080659 -0.000110955 -0.000175093 18 1 -0.000212016 -0.000159614 -0.000031032 19 1 0.000004813 0.000003191 -0.000005568 20 1 0.000011502 0.000003288 -0.000010605 21 1 0.000006286 0.000004237 0.000023626 22 6 -0.000018210 0.000046721 -0.000003511 23 9 -0.000015228 0.000067241 -0.000006301 24 9 -0.000052487 0.000054411 0.000015661 25 9 0.000010468 0.000060046 -0.000066384 26 16 -0.000094812 0.000029459 0.000045714 27 8 0.000095077 0.000021782 0.000040703 28 8 -0.000087262 -0.000008439 0.000169555 29 8 -0.000041718 0.000030838 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212016 RMS 0.000051893 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: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14966 NET REACTION COORDINATE UP TO THIS POINT = 8.24217 # 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 0.860644 0.647292 -0.538092 2 6 0 0.987609 0.037688 0.715645 3 6 0 0.904346 -1.548872 0.629704 4 6 0 2.223450 -0.973001 0.544895 5 6 0 2.772629 -0.786492 -0.857214 6 6 0 1.675772 -0.005239 -1.600052 7 1 0 3.691292 -0.198178 -0.828626 8 1 0 2.996044 -1.748940 -1.322467 9 1 0 2.075158 0.748574 -2.283084 10 1 0 1.004382 -0.627306 -2.209872 11 6 0 0.550075 0.686243 2.001117 12 1 0 0.870083 0.086757 2.855461 13 1 0 0.988605 1.682451 2.100370 14 1 0 -0.539765 0.775517 2.021925 15 6 0 0.107796 1.885454 -0.768139 16 1 0 -0.058597 2.069079 -1.829755 17 1 0 -0.829461 1.890117 -0.201074 18 1 0 0.729276 2.705994 -0.377188 19 1 0 0.553300 -1.941140 1.576841 20 1 0 0.423656 -1.960281 -0.249881 21 1 0 2.887890 -1.014751 1.400621 22 6 0 -2.668064 -1.013518 -0.325540 23 9 0 -3.448664 -1.897540 -0.946004 24 9 0 -1.661640 -0.700268 -1.161026 25 9 0 -2.136412 -1.606237 0.749016 26 16 0 -3.616408 0.494357 0.156616 27 8 0 -4.696779 -0.040660 0.993345 28 8 0 -4.032768 1.058354 -1.133059 29 8 0 -2.613451 1.294544 0.885518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399856 0.000000 3 C 2.487730 1.591066 0.000000 4 C 2.378120 1.605600 1.441824 0.000000 5 C 2.411071 2.517827 2.506518 1.517331 0.000000 6 C 1.489291 2.416167 2.819524 2.416053 1.537940 7 H 2.968468 3.122549 3.423182 2.154407 1.091271 8 H 3.304105 3.373389 2.868136 2.164722 1.092099 9 H 2.128450 3.268104 3.890167 3.314103 2.208167 10 H 2.107157 3.000191 2.987053 3.032222 2.231977 11 C 2.558428 1.504825 2.646133 2.770174 3.908805 12 H 3.439549 2.143603 2.762327 2.879828 4.262183 13 H 2.837148 2.150049 3.551255 3.315987 4.245672 14 H 2.920834 2.140941 3.070264 3.588076 4.658462 15 C 1.467224 2.527831 3.792500 3.790886 3.774727 16 H 2.129524 3.420550 4.479483 4.483409 4.137144 17 H 2.124770 2.752020 3.939915 4.251375 4.535395 18 H 2.069154 2.894975 4.375885 4.076493 4.074699 19 H 3.356692 2.201372 1.083593 2.188974 3.490453 20 H 2.659598 2.289577 1.083508 2.201283 2.695238 21 H 3.260479 2.277693 2.194093 1.084200 2.272269 22 C 3.905796 3.943735 3.736469 4.968522 5.471321 23 F 5.021225 5.117295 4.642534 5.937208 6.320348 24 F 2.926753 3.329413 3.242087 4.251879 4.445501 25 F 3.964516 3.530313 3.043638 4.410335 5.229784 26 S 4.533211 4.660261 4.983554 6.033891 6.594560 27 O 5.805473 5.691706 5.812016 6.997138 7.731292 28 O 4.946558 5.446436 5.854918 6.788388 7.056414 29 O 3.809847 3.817876 4.530491 5.352887 6.031391 6 7 8 9 10 6 C 0.000000 7 H 2.166714 0.000000 8 H 2.204693 1.769777 0.000000 9 H 1.092830 2.371430 2.829911 0.000000 10 H 1.099824 3.051472 2.451993 1.744984 0.000000 11 C 3.835852 4.319363 4.791565 4.547983 4.434437 12 H 4.528708 4.648969 5.034340 5.319291 5.117179 13 H 4.124757 4.406847 5.245958 4.611659 4.890134 14 H 4.317047 5.193801 5.482681 5.037028 4.718093 15 C 2.593327 4.145676 4.675263 2.730946 3.032561 16 H 2.713594 4.494929 4.915836 2.549931 2.923167 17 H 3.438852 5.019164 5.397662 3.751626 3.706166 18 H 3.121222 4.172715 5.087064 3.045542 3.813830 19 H 3.885911 4.321017 3.796041 4.944658 4.033463 20 H 2.685693 3.757313 2.795047 3.768192 2.440415 21 H 3.390042 2.506350 2.822399 4.164077 4.090644 22 C 4.637878 6.431118 5.798002 5.425413 4.145687 23 F 5.501675 7.340340 6.457405 6.269156 4.800049 24 F 3.437168 5.386694 4.777008 4.161949 2.865846 25 F 4.755424 6.199494 5.536562 5.698780 4.424693 26 S 5.598450 7.406267 7.137548 6.197636 5.311317 27 O 6.880142 8.585111 8.213448 7.564192 6.565667 28 O 5.825525 7.831518 7.571063 6.222965 5.419765 29 O 5.124931 6.701962 6.753105 5.685172 5.134555 11 12 13 14 15 11 C 0.000000 12 H 1.091647 0.000000 13 H 1.092973 1.769308 0.000000 14 H 1.093688 1.776751 1.778932 0.000000 15 C 3.050000 4.116658 3.007554 3.071767 0.000000 16 H 4.118046 5.171393 4.085584 4.091487 1.090153 17 H 2.863927 3.934840 2.940261 2.503594 1.095461 18 H 3.125355 4.162962 2.693174 3.330608 1.101075 19 H 2.661421 2.418179 3.687002 2.961944 4.510014 20 H 3.476646 3.746040 4.371767 3.684274 3.893333 21 H 2.952856 2.720556 3.372215 3.916618 4.565483 22 C 4.319599 4.883427 5.150196 3.638804 4.037986 23 F 5.599230 6.086063 6.464217 4.941208 5.195295 24 F 4.100395 4.812609 4.830927 3.683439 3.157724 25 F 3.747057 4.042568 4.733642 3.137249 4.419292 26 S 4.560546 5.251524 5.137694 3.608900 4.081669 27 O 5.391981 5.871428 6.043030 4.359460 5.467786 28 O 5.564529 6.394549 6.004894 4.715400 4.238105 29 O 3.409176 4.180243 3.821144 2.420946 3.238664 16 17 18 19 20 16 H 0.000000 17 H 1.810763 0.000000 18 H 1.770976 1.768144 0.000000 19 H 5.297279 4.444271 5.044308 0.000000 20 H 4.354803 4.049475 4.678005 1.831417 0.000000 21 H 5.350432 4.982207 4.654478 2.517848 3.112978 22 C 4.309801 3.439048 5.037793 3.854441 3.234318 23 F 5.292224 4.664922 6.242697 4.731000 3.934894 24 F 3.268980 2.885156 4.234796 3.733850 2.601207 25 F 4.947255 3.851661 5.298664 2.834078 2.770756 26 S 4.368460 3.137382 4.905228 5.033403 4.744745 27 O 5.825257 4.484494 6.234143 5.613877 5.607977 28 O 4.159446 3.438256 5.095403 6.113309 5.454529 29 O 3.807873 2.172098 3.841932 4.579943 4.594239 21 22 23 24 25 21 H 0.000000 22 C 5.817925 0.000000 23 F 6.814535 1.332595 0.000000 24 F 5.230598 1.345010 2.161747 0.000000 25 F 5.100789 1.337401 2.163321 2.166668 0.000000 26 S 6.791969 1.845404 2.639144 2.642806 2.637010 27 O 7.657802 2.607987 2.960890 3.780008 3.011014 28 O 7.655901 2.609054 3.018854 2.952250 3.773384 29 O 5.988566 2.607066 3.773785 3.012235 2.942912 26 27 28 29 26 S 0.000000 27 O 1.467501 0.000000 28 O 1.467894 2.484016 0.000000 29 O 1.475643 2.476823 2.478892 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8859665 0.3009008 0.2891026 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1444.5951474104 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1444.5713588027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -1273.82449844 A.U. after 10 cycles Convg = 0.5505D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.90D+01 2.02D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.51D+00 3.92D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.58D-01 4.07D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.70D-03 9.17D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.38D-05 9.10D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.93D-07 6.44D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.10D-09 5.39D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.63D-12 3.17D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.61D-14 2.15D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.27D-16 1.69D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 617 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 147.01 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 0.000010973 0.000000851 -0.000007494 2 6 0.000004256 0.000001399 -0.000007501 3 6 0.000002705 -0.000003484 -0.000003264 4 6 0.000008172 -0.000001964 0.000006642 5 6 0.000019960 -0.000005845 0.000016840 6 6 0.000023360 -0.000011709 -0.000002288 7 1 0.000020101 -0.000006401 0.000024601 8 1 0.000030232 -0.000006087 0.000024186 9 1 0.000039212 -0.000013042 0.000006129 10 1 0.000051378 -0.000014743 -0.000005214 11 6 -0.000009187 -0.000000485 -0.000020263 12 1 -0.000022613 0.000011008 -0.000016233 13 1 -0.000010223 0.000005174 -0.000017764 14 1 -0.000000814 0.000004877 -0.000033889 15 6 0.000007104 0.000050781 0.000012656 16 1 0.000028407 -0.000017548 0.000011949 17 1 0.000043182 -0.000080654 -0.000116578 18 1 -0.000116419 -0.000104348 -0.000046881 19 1 -0.000005642 0.000004463 -0.000013070 20 1 0.000023540 -0.000019884 -0.000006959 21 1 -0.000006163 -0.000001186 0.000013560 22 6 -0.000008149 0.000018988 0.000009221 23 9 -0.000007765 0.000033771 0.000017489 24 9 -0.000056938 0.000070559 0.000014191 25 9 0.000002205 0.000047300 -0.000033937 26 16 -0.000113683 0.000042253 0.000040942 27 8 0.000151777 0.000054540 -0.000011494 28 8 -0.000038593 -0.000062086 0.000192147 29 8 -0.000070372 0.000003502 -0.000047723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192147 RMS 0.000044462 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: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14935 NET REACTION COORDINATE UP TO THIS POINT = 8.39152 # 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 0.864839 0.642971 -0.543590 2 6 0 0.989067 0.036307 0.711968 3 6 0 0.906256 -1.550555 0.627589 4 6 0 2.225448 -0.973773 0.547809 5 6 0 2.780408 -0.788834 -0.852216 6 6 0 1.685992 -0.009521 -1.600833 7 1 0 3.698527 -0.199804 -0.820564 8 1 0 3.006541 -1.751736 -1.315208 9 1 0 2.087737 0.744438 -2.282362 10 1 0 1.018428 -0.632730 -2.213729 11 6 0 0.545527 0.686672 1.994448 12 1 0 0.861782 0.088642 2.851201 13 1 0 0.983596 1.683077 2.094026 14 1 0 -0.544401 0.776070 2.010273 15 6 0 0.107580 1.877374 -0.778906 16 1 0 -0.049606 2.062584 -1.841561 17 1 0 -0.835136 1.875035 -0.220696 18 1 0 0.718963 2.700844 -0.378769 19 1 0 0.551268 -1.941532 1.573780 20 1 0 0.429611 -1.963724 -0.253433 21 1 0 2.886369 -1.014742 1.406302 22 6 0 -2.671562 -1.002962 -0.321416 23 9 0 -3.452113 -1.889994 -0.937678 24 9 0 -1.671944 -0.684245 -1.162837 25 9 0 -2.130242 -1.594238 0.749195 26 16 0 -3.624253 0.499439 0.169158 27 8 0 -4.688601 -0.040848 1.022921 28 8 0 -4.063124 1.056334 -1.116201 29 8 0 -2.616960 1.309453 0.881331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399965 0.000000 3 C 2.486953 1.591259 0.000000 4 C 2.378291 1.604944 1.441981 0.000000 5 C 2.411374 2.517227 2.506489 1.517317 0.000000 6 C 1.489228 2.415958 2.819333 2.416082 1.538019 7 H 2.969305 3.121790 3.423222 2.154398 1.091284 8 H 3.304074 3.372942 2.868124 2.164755 1.092098 9 H 2.128169 3.267191 3.889821 3.313771 2.208175 10 H 2.107218 3.001363 2.987988 3.033034 2.232187 11 C 2.558419 1.504811 2.646433 2.769833 3.908364 12 H 3.439753 2.143655 2.762859 2.879918 4.262205 13 H 2.837771 2.149876 3.551449 3.315394 4.244906 14 H 2.919912 2.141114 3.070732 3.587870 4.658017 15 C 1.467162 2.527697 3.790357 3.791382 3.775984 16 H 2.129845 3.421280 4.479414 4.483796 4.137436 17 H 2.124184 2.752908 3.935315 4.251292 4.535105 18 H 2.069610 2.891785 4.372896 4.078094 4.080632 19 H 3.355777 2.201416 1.083585 2.189076 3.490449 20 H 2.658660 2.290221 1.083559 2.201595 2.695395 21 H 3.261392 2.277401 2.194159 1.084207 2.272260 22 C 3.906992 3.943116 3.741824 4.973641 5.481932 23 F 5.020686 5.114298 4.643345 5.939767 6.329627 24 F 2.929205 3.333927 3.256261 4.266123 4.464400 25 F 3.955617 3.519964 3.039245 4.404267 5.227588 26 S 4.547588 4.668175 4.993810 6.044231 6.612302 27 O 5.810530 5.686700 5.808435 6.992864 7.737035 28 O 4.978310 5.468756 5.876343 6.814426 7.092832 29 O 3.820670 3.827926 4.545006 5.364072 6.044798 6 7 8 9 10 6 C 0.000000 7 H 2.166869 0.000000 8 H 2.204709 1.769748 0.000000 9 H 1.092856 2.371306 2.830278 0.000000 10 H 1.099851 3.051436 2.451960 1.744913 0.000000 11 C 3.835543 4.318743 4.791267 4.546741 4.435450 12 H 4.528749 4.648890 5.034476 5.318506 5.118441 13 H 4.124346 4.405783 5.245296 4.610092 4.890903 14 H 4.316467 5.193111 5.482500 5.035461 4.719041 15 C 2.593708 4.148651 4.675685 2.732205 3.031334 16 H 2.713646 4.495479 4.915905 2.549520 2.923000 17 H 3.436920 5.021842 5.395360 3.751253 3.700915 18 H 3.126446 4.181715 5.092681 3.053643 3.816998 19 H 3.885670 4.321080 3.796135 4.944189 4.034405 20 H 2.685682 3.757507 2.795151 3.768298 2.441518 21 H 3.390315 2.506523 2.822095 4.163985 4.091425 22 C 4.648883 6.439894 5.812842 5.435958 4.163406 23 F 5.511449 7.348612 6.471155 6.279995 4.816093 24 F 3.452945 5.403128 4.801143 4.174886 2.888794 25 F 4.753693 6.195412 5.538330 5.696585 4.429169 26 S 5.620553 7.422371 7.158111 6.220675 5.339892 27 O 6.893512 8.588807 8.222481 7.580259 6.587595 28 O 5.867134 7.868196 7.609535 6.268198 5.466231 29 O 5.139672 6.712650 6.769005 5.697575 5.154369 11 12 13 14 15 11 C 0.000000 12 H 1.091642 0.000000 13 H 1.092997 1.769287 0.000000 14 H 1.093702 1.776813 1.778890 0.000000 15 C 3.049764 4.116559 3.009800 3.068790 0.000000 16 H 4.118529 5.171952 4.086610 4.091035 1.090067 17 H 2.867979 3.937929 2.950012 2.503892 1.095590 18 H 3.117551 4.156525 2.687116 3.317885 1.100910 19 H 2.661663 2.418642 3.687188 2.962495 4.507331 20 H 3.477212 3.746696 4.372256 3.685042 3.890226 21 H 2.953009 2.721055 3.372201 3.916882 4.567399 22 C 4.309031 4.872536 5.139002 3.623056 4.028556 23 F 5.587279 6.072914 6.452408 4.924743 5.185526 24 F 4.094514 4.809327 4.823200 3.670490 3.142611 25 F 3.730006 4.025260 4.716497 3.118264 4.403979 26 S 4.555635 5.242768 5.132094 3.598850 4.089512 27 O 5.373011 5.845179 6.024367 4.337812 5.470787 28 O 5.572473 6.397766 6.013962 4.715379 4.264112 29 O 3.410016 4.180002 3.817620 2.419609 3.240685 16 17 18 19 20 16 H 0.000000 17 H 1.810921 0.000000 18 H 1.771394 1.766967 0.000000 19 H 5.297032 4.439420 5.039069 0.000000 20 H 4.354648 4.041872 4.675214 1.831393 0.000000 21 H 5.351495 4.984730 4.657220 2.517873 3.113028 22 C 4.310808 3.415476 5.021666 3.854777 3.247300 23 F 5.293102 4.640913 6.227844 4.726218 3.942259 24 F 3.261551 2.852682 4.217823 3.743329 2.623093 25 F 4.940993 3.828034 5.276173 2.826844 2.773920 26 S 4.389136 3.134235 4.899994 5.036494 4.762307 27 O 5.843796 4.479552 6.222809 5.601096 5.614502 28 O 4.200835 3.448494 5.110439 6.125015 5.481769 29 O 3.817414 2.170079 3.827819 4.591956 4.613348 21 22 23 24 25 21 H 0.000000 22 C 5.820287 0.000000 23 F 6.814445 1.332616 0.000000 24 F 5.242893 1.344919 2.161834 0.000000 25 F 5.092542 1.337476 2.163413 2.166562 0.000000 26 S 6.797901 1.845397 2.638959 2.643261 2.636664 27 O 7.646935 2.607940 2.965163 3.780439 3.005520 28 O 7.677749 2.609374 3.014308 2.957961 3.773760 29 O 5.997008 2.607076 3.773955 3.007742 2.947165 26 27 28 29 26 S 0.000000 27 O 1.467534 0.000000 28 O 1.467953 2.484124 0.000000 29 O 1.475789 2.476905 2.479031 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8887447 0.2998694 0.2884040 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1444.1693798315 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1444.1455944373 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -1273.82453024 A.U. after 10 cycles Convg = 0.4559D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.90D+01 2.01D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.50D+00 3.87D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.59D-01 4.06D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.73D-03 9.16D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.39D-05 9.26D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.93D-07 6.51D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.11D-09 5.41D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.64D-12 3.21D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.64D-14 2.17D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.30D-16 1.74D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 617 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 147.04 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 0.000003751 -0.000012110 -0.000013380 2 6 -0.000006904 -0.000000620 -0.000009189 3 6 0.000006150 -0.000005942 -0.000009236 4 6 0.000001831 -0.000004410 0.000002886 5 6 0.000012311 -0.000002840 0.000012319 6 6 0.000017557 -0.000010071 0.000001131 7 1 0.000012075 -0.000004039 0.000018929 8 1 0.000021885 -0.000002899 0.000018413 9 1 0.000028443 -0.000010941 0.000003818 10 1 0.000044458 -0.000011869 -0.000002549 11 6 -0.000015732 -0.000006981 -0.000019056 12 1 -0.000026756 0.000002150 -0.000015479 13 1 -0.000016909 0.000001101 -0.000015540 14 1 -0.000000894 0.000001129 -0.000027475 15 6 0.000002639 0.000017637 -0.000009553 16 1 0.000021282 -0.000014057 0.000000082 17 1 0.000038057 -0.000012214 -0.000055681 18 1 -0.000044606 -0.000049340 -0.000032941 19 1 -0.000008318 0.000001442 -0.000015094 20 1 0.000057132 -0.000011224 0.000009170 21 1 -0.000009709 0.000001047 0.000007650 22 6 0.000010479 -0.000001322 0.000007116 23 9 0.000010138 0.000025506 0.000037367 24 9 -0.000090077 0.000021363 0.000011701 25 9 -0.000010010 0.000053613 -0.000028477 26 16 -0.000123697 0.000080261 0.000042821 27 8 0.000205482 0.000088244 -0.000071018 28 8 -0.000004159 -0.000095326 0.000238175 29 8 -0.000135899 -0.000037287 -0.000086911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238175 RMS 0.000049198 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= -0.0001069423 Current lowest Hessian eigenvalue = 0.0000200325 Pt 79 Step number 1 out of a maximum of 40 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14900 NET REACTION COORDINATE UP TO THIS POINT = 8.54053 # 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 0.867941 0.638077 -0.549129 2 6 0 0.988075 0.033482 0.707801 3 6 0 0.910188 -1.553667 0.625778 4 6 0 2.228102 -0.973443 0.550758 5 6 0 2.788261 -0.789829 -0.847387 6 6 0 1.695293 -0.013982 -1.601835 7 1 0 3.705176 -0.199090 -0.813196 8 1 0 3.017989 -1.753162 -1.307738 9 1 0 2.098460 0.740027 -2.282467 10 1 0 1.031993 -0.639503 -2.217028 11 6 0 0.538118 0.685167 1.987368 12 1 0 0.850221 0.088212 2.846385 13 1 0 0.975747 1.681689 2.087843 14 1 0 -0.551846 0.774812 1.997884 15 6 0 0.109512 1.870902 -0.789089 16 1 0 -0.043269 2.054884 -1.852570 17 1 0 -0.835480 1.868263 -0.234823 18 1 0 0.717802 2.695700 -0.387148 19 1 0 0.551686 -1.944094 1.570847 20 1 0 0.440037 -1.970520 -0.256939 21 1 0 2.885478 -1.010863 1.412132 22 6 0 -2.675835 -0.992795 -0.315685 23 9 0 -3.456894 -1.885255 -0.923559 24 9 0 -1.685077 -0.670467 -1.165874 25 9 0 -2.122624 -1.579104 0.751726 26 16 0 -3.632700 0.505032 0.180570 27 8 0 -4.680773 -0.038932 1.051932 28 8 0 -4.093854 1.052243 -1.101184 29 8 0 -2.621724 1.326218 0.874626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399943 0.000000 3 C 2.487153 1.591175 0.000000 4 C 2.378400 1.605063 1.441939 0.000000 5 C 2.411535 2.517364 2.506157 1.517334 0.000000 6 C 1.489256 2.415954 2.819447 2.416218 1.538087 7 H 2.969931 3.122525 3.423081 2.154470 1.091273 8 H 3.303970 3.372691 2.867247 2.164692 1.092112 9 H 2.128152 3.267088 3.889847 3.313601 2.208108 10 H 2.107371 3.001577 2.988658 3.033617 2.232261 11 C 2.558283 1.504807 2.646647 2.769635 3.908272 12 H 3.439793 2.143720 2.762329 2.880203 4.262734 13 H 2.838022 2.149709 3.550980 3.313720 4.243722 14 H 2.919206 2.141317 3.072789 3.588687 4.658324 15 C 1.467192 2.527581 3.790858 3.791294 3.776054 16 H 2.129930 3.421291 4.480282 4.483957 4.137674 17 H 2.124568 2.753237 3.936698 4.251819 4.535657 18 H 2.069442 2.891256 4.372659 4.077166 4.080139 19 H 3.355878 2.201384 1.083564 2.189318 3.490336 20 H 2.659559 2.290654 1.083512 2.200845 2.693848 21 H 3.261289 2.277471 2.194256 1.084208 2.272385 22 C 3.908016 3.940179 3.749732 4.979930 5.493655 23 F 5.021115 5.108879 4.645622 5.943416 6.340956 24 F 2.934375 3.339453 3.274974 4.283875 4.486249 25 F 3.943551 3.504114 3.035532 4.397275 5.224644 26 S 4.561352 4.674602 5.007423 6.055735 6.630392 27 O 5.814633 5.679745 5.808172 6.989780 7.743237 28 O 5.009562 5.489655 5.900305 6.841012 7.128895 29 O 3.831237 3.837922 4.563997 5.377187 6.058954 6 7 8 9 10 6 C 0.000000 7 H 2.166991 0.000000 8 H 2.204714 1.769728 0.000000 9 H 1.092855 2.371126 2.830481 0.000000 10 H 1.099866 3.051330 2.451780 1.744917 0.000000 11 C 3.835393 4.319181 4.790921 4.546335 4.435720 12 H 4.528935 4.650359 5.034542 5.318654 5.118668 13 H 4.123926 4.404900 5.243941 4.609427 4.891115 14 H 4.316226 5.193544 5.482838 5.034554 4.719568 15 C 2.593847 4.149006 4.675689 2.732209 3.031850 16 H 2.713977 4.495725 4.916234 2.549640 2.923823 17 H 3.437496 5.022552 5.395840 3.751502 3.702092 18 H 3.126232 4.181594 5.092221 3.053376 3.817166 19 H 3.885754 4.321249 3.795438 4.944192 4.034929 20 H 2.685601 3.756131 2.792357 3.768314 2.442123 21 H 3.390326 2.506585 2.822456 4.163541 4.091958 22 C 4.660367 6.449403 5.829405 5.446540 4.181855 23 F 5.523292 7.358708 6.487615 6.292908 4.834777 24 F 3.471013 5.422306 4.828165 4.189441 2.913478 25 F 4.750300 6.190047 5.540540 5.692297 4.432602 26 S 5.642150 7.438266 7.179566 6.242433 5.368222 27 O 6.906324 8.592351 8.232712 7.594931 6.609272 28 O 5.907767 7.904028 7.647959 6.311708 5.511935 29 O 5.154186 6.723465 6.786137 5.708852 5.174170 11 12 13 14 15 11 C 0.000000 12 H 1.091638 0.000000 13 H 1.093010 1.769268 0.000000 14 H 1.093694 1.776841 1.778780 0.000000 15 C 3.049325 4.116224 3.010465 3.066925 0.000000 16 H 4.118161 5.171682 4.087116 4.089405 1.090038 17 H 2.867859 3.937513 2.951293 2.502212 1.095549 18 H 3.116545 4.155991 2.687068 3.315146 1.100847 19 H 2.662083 2.417930 3.686924 2.965231 4.507661 20 H 3.478392 3.746632 4.373056 3.688483 3.892166 21 H 2.952543 2.721639 3.369494 3.917516 4.566829 22 C 4.295242 4.858017 5.124828 3.603938 4.022814 23 F 5.571417 6.054609 6.437386 4.904090 5.181317 24 F 4.089410 4.806407 4.816564 3.658198 3.133859 25 F 3.705844 4.000668 4.692321 3.092115 4.388517 26 S 4.548922 5.232293 5.124451 3.587071 4.099999 27 O 5.351278 5.816194 6.002488 4.313356 5.475733 28 O 5.579342 6.399729 6.022205 4.714553 4.293704 29 O 3.410827 4.180298 3.813142 2.418709 3.244114 16 17 18 19 20 16 H 0.000000 17 H 1.810947 0.000000 18 H 1.771252 1.766505 0.000000 19 H 5.297695 4.440578 5.038752 0.000000 20 H 4.357006 4.045205 4.676293 1.831384 0.000000 21 H 5.351134 4.984712 4.655624 2.518470 3.112382 22 C 4.310541 3.402807 5.012671 3.857573 3.266199 23 F 5.295337 4.629802 6.221010 4.721678 3.954456 24 F 3.254938 2.834399 4.208482 3.756977 2.651868 25 F 4.930714 3.809771 5.257281 2.820658 2.781698 26 S 4.406781 3.139329 4.903896 5.043826 4.786122 27 O 5.858894 4.481005 6.220432 5.592633 5.627332 28 O 4.239942 3.468929 5.134475 6.139937 5.514165 29 O 3.823216 2.171487 3.823609 4.609794 4.639322 21 22 23 24 25 21 H 0.000000 22 C 5.823563 0.000000 23 F 6.815108 1.332685 0.000000 24 F 5.258512 1.344738 2.161889 0.000000 25 F 5.083317 1.337598 2.163466 2.166624 0.000000 26 S 6.804508 1.845358 2.638841 2.643473 2.636318 27 O 7.636919 2.607681 2.968055 3.780436 3.001062 28 O 7.699626 2.609591 3.011007 2.962115 3.773991 29 O 6.006674 2.607219 3.774194 3.004614 2.950441 26 27 28 29 26 S 0.000000 27 O 1.467523 0.000000 28 O 1.467990 2.484158 0.000000 29 O 1.475851 2.476844 2.479124 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8914752 0.2987933 0.2876471 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1443.6500856804 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1443.6263101964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -1273.82455511 A.U. after 10 cycles Convg = 0.4277D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.90D+01 2.02D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.49D+00 3.85D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.58D-01 4.07D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.67D-03 9.01D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.37D-05 9.12D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.92D-07 6.53D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.10D-09 5.51D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.63D-12 3.29D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.66D-14 2.16D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.33D-16 1.74D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 617 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 147.04 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 0.000017665 -0.000007220 -0.000009485 2 6 0.000003341 -0.000008631 -0.000010657 3 6 0.000024535 -0.000016701 -0.000004762 4 6 0.000006313 0.000000151 0.000013269 5 6 0.000012379 0.000003212 0.000010264 6 6 0.000012975 -0.000012347 0.000003469 7 1 0.000009543 0.000005180 0.000015159 8 1 0.000023953 0.000005401 0.000018770 9 1 0.000020541 -0.000009113 0.000000985 10 1 0.000036601 -0.000010672 0.000004747 11 6 -0.000017828 -0.000011707 -0.000019142 12 1 -0.000030180 -0.000001921 -0.000015464 13 1 -0.000021472 -0.000001214 -0.000013720 14 1 0.000001683 0.000011206 -0.000018754 15 6 0.000000812 -0.000009248 -0.000022424 16 1 0.000008940 -0.000019366 -0.000016939 17 1 0.000004013 -0.000012486 -0.000029419 18 1 -0.000001865 -0.000013450 -0.000022588 19 1 0.000007280 -0.000003028 -0.000009276 20 1 -0.000073752 0.000017438 -0.000049594 21 1 -0.000007016 0.000011128 0.000003190 22 6 0.000015450 -0.000025596 0.000012751 23 9 0.000033208 0.000038490 0.000051691 24 9 -0.000011270 -0.000012225 0.000075351 25 9 -0.000022539 0.000054255 -0.000063841 26 16 -0.000106449 0.000095350 0.000038519 27 8 0.000190373 0.000092290 -0.000092308 28 8 0.000013691 -0.000097859 0.000243877 29 8 -0.000150927 -0.000061318 -0.000093670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243877 RMS 0.000050275 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: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14943 NET REACTION COORDINATE UP TO THIS POINT = 8.68995 # 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 0.871534 0.634716 -0.555387 2 6 0 0.986905 0.031495 0.702623 3 6 0 0.910293 -1.555886 0.620347 4 6 0 2.228176 -0.974658 0.551985 5 6 0 2.795602 -0.790341 -0.843063 6 6 0 1.705059 -0.016992 -1.603513 7 1 0 3.711097 -0.197654 -0.803982 8 1 0 3.029890 -1.753302 -1.301887 9 1 0 2.110166 0.736872 -2.283145 10 1 0 1.045834 -0.644464 -2.221132 11 6 0 0.529544 0.683265 1.979489 12 1 0 0.837435 0.086901 2.840423 13 1 0 0.965856 1.680164 2.081853 14 1 0 -0.560516 0.772167 1.984171 15 6 0 0.111848 1.865801 -0.800571 16 1 0 -0.039449 2.045637 -1.865016 17 1 0 -0.833908 1.864936 -0.247726 18 1 0 0.719205 2.692643 -0.401389 19 1 0 0.547665 -1.946309 1.563838 20 1 0 0.443579 -1.972474 -0.264447 21 1 0 2.881078 -1.011811 1.416783 22 6 0 -2.676679 -0.984885 -0.302700 23 9 0 -3.456134 -1.884093 -0.902640 24 9 0 -1.691102 -0.662277 -1.158624 25 9 0 -2.116023 -1.563202 0.765245 26 16 0 -3.638908 0.510205 0.191458 27 8 0 -4.673568 -0.034676 1.078043 28 8 0 -4.117714 1.044072 -1.089429 29 8 0 -2.626766 1.344153 0.868396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399920 0.000000 3 C 2.486481 1.591357 0.000000 4 C 2.378410 1.604927 1.441982 0.000000 5 C 2.411552 2.517131 2.506395 1.517269 0.000000 6 C 1.489314 2.415857 2.818759 2.415978 1.538063 7 H 2.969471 3.121472 3.423157 2.154399 1.091300 8 H 3.304299 3.373033 2.868213 2.164688 1.092110 9 H 2.128331 3.267121 3.889305 3.313792 2.208175 10 H 2.107460 3.001456 2.987149 3.032678 2.232049 11 C 2.558302 1.504782 2.646892 2.769806 3.908112 12 H 3.439882 2.143734 2.762751 2.880628 4.262868 13 H 2.838467 2.149611 3.551212 3.313915 4.243407 14 H 2.918735 2.141371 3.072967 3.588782 4.658134 15 C 1.467246 2.527845 3.790048 3.791631 3.776167 16 H 2.129723 3.420956 4.477723 4.483994 4.138197 17 H 2.125237 2.753185 3.936726 4.251963 4.536327 18 H 2.069295 2.893478 4.373837 4.078604 4.078931 19 H 3.355248 2.201438 1.083561 2.189080 3.490367 20 H 2.658050 2.290485 1.083618 2.201587 2.695227 21 H 3.261712 2.277367 2.194155 1.084222 2.272280 22 C 3.908551 3.932626 3.747589 4.978774 5.502336 23 F 5.019332 5.097739 4.636043 5.937540 6.346972 24 F 2.934824 3.334259 3.275749 4.287716 4.499611 25 F 3.937055 3.489289 3.029792 4.389069 5.225709 26 S 4.573551 4.678525 5.014769 6.062794 6.645644 27 O 5.819308 5.673295 5.805435 6.985297 7.749206 28 O 5.034418 5.503989 5.913034 6.858558 7.156794 29 O 3.842988 3.848268 4.580670 5.389569 6.073486 6 7 8 9 10 6 C 0.000000 7 H 2.167043 0.000000 8 H 2.204751 1.769744 0.000000 9 H 1.092850 2.371548 2.830145 0.000000 10 H 1.099888 3.051489 2.451736 1.744918 0.000000 11 C 3.835375 4.318102 4.791244 4.546568 4.435610 12 H 4.529032 4.649794 5.035071 5.319140 5.118365 13 H 4.124159 4.403475 5.243913 4.610038 4.891419 14 H 4.315910 5.192400 5.483355 5.034259 4.719298 15 C 2.593829 4.148789 4.675916 2.732358 3.031791 16 H 2.714061 4.497193 4.916288 2.551184 2.922550 17 H 3.438919 5.022028 5.397392 3.752736 3.704706 18 H 3.123961 4.179392 5.090833 3.049724 3.815028 19 H 3.885092 4.321072 3.796192 4.943697 4.033481 20 H 2.684836 3.757360 2.795232 3.767388 2.440274 21 H 3.390409 2.506706 2.821900 4.164332 4.091147 22 C 4.672105 6.455594 5.844123 5.458983 4.201591 23 F 5.533101 7.363627 6.499616 6.305470 4.852094 24 F 3.485432 5.433728 4.847538 4.203785 2.935994 25 F 4.754203 6.187287 5.548837 5.695936 4.445207 26 S 5.661965 7.450808 7.199056 6.263137 5.394502 27 O 6.919389 8.594835 8.243847 7.609989 6.630834 28 O 5.940945 7.931812 7.678455 6.348686 5.549246 29 O 5.169890 6.733685 6.804565 5.721846 5.194975 11 12 13 14 15 11 C 0.000000 12 H 1.091629 0.000000 13 H 1.093002 1.769296 0.000000 14 H 1.093689 1.776801 1.778710 0.000000 15 C 3.049852 4.116771 3.012003 3.066414 0.000000 16 H 4.118256 5.171724 4.089252 4.087723 1.090080 17 H 2.866328 3.935919 2.949615 2.500050 1.095488 18 H 3.121242 4.160915 2.693035 3.319158 1.100861 19 H 2.662284 2.418177 3.687077 2.965612 4.506945 20 H 3.477872 3.746514 4.372604 3.687485 3.889709 21 H 2.952902 2.722204 3.370034 3.917789 4.567926 22 C 4.274457 4.834971 5.104571 3.577032 4.018728 23 F 5.548299 6.027443 6.416005 4.875859 5.177125 24 F 4.073022 4.790318 4.800745 3.634972 3.125702 25 F 3.676959 3.968893 4.663781 3.059302 4.378727 26 S 4.539053 5.218606 5.113340 3.571967 4.109737 27 O 5.329205 5.787220 5.979249 4.288271 5.480987 28 O 5.580811 6.396359 6.025307 4.708992 4.318318 29 O 3.410805 4.179743 3.806876 2.416922 3.249242 16 17 18 19 20 16 H 0.000000 17 H 1.810924 0.000000 18 H 1.770982 1.766599 0.000000 19 H 5.295033 4.440281 5.040974 0.000000 20 H 4.352052 4.044499 4.675258 1.831432 0.000000 21 H 5.352352 4.984715 4.658586 2.517882 3.113006 22 C 4.310438 3.394158 5.006594 3.847686 3.273042 23 F 5.295534 4.621709 6.215402 4.702955 3.952577 24 F 3.249577 2.819809 4.199818 3.751349 2.659518 25 F 4.924851 3.797639 5.245166 2.807089 2.789145 26 S 4.420718 3.145823 4.909955 5.044331 4.799817 27 O 5.870636 4.484326 6.221655 5.581363 5.634052 28 O 4.270470 3.487931 5.156255 6.143936 5.530419 29 O 3.828555 2.175151 3.824434 4.624693 4.659438 21 22 23 24 25 21 H 0.000000 22 C 5.817732 0.000000 23 F 6.804473 1.332686 0.000000 24 F 5.259251 1.344635 2.161874 0.000000 25 F 5.069472 1.337645 2.163495 2.166448 0.000000 26 S 6.806480 1.845365 2.638772 2.644122 2.635797 27 O 7.625104 2.607090 2.970790 3.780432 2.995876 28 O 7.713030 2.610017 3.007777 2.967298 3.774183 29 O 6.015616 2.607369 3.774386 3.001673 2.953677 26 27 28 29 26 S 0.000000 27 O 1.467464 0.000000 28 O 1.467971 2.484071 0.000000 29 O 1.475855 2.476797 2.479124 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8943831 0.2981143 0.2871851 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1443.5325145785 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1443.5087271718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -1273.82457160 A.U. after 10 cycles Convg = 0.3834D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.90D+01 2.03D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.49D+00 3.86D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.58D-01 4.11D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.67D-03 8.97D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.36D-05 9.16D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.91D-07 6.51D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.09D-09 5.53D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.61D-12 3.33D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.67D-14 2.14D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.36D-16 1.79D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 617 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 147.05 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 0.000010992 -0.000002712 -0.000009199 2 6 -0.000001031 -0.000002789 -0.000006052 3 6 0.000008011 -0.000003450 -0.000006182 4 6 0.000000333 -0.000004555 -0.000001116 5 6 0.000007103 0.000003145 0.000007293 6 6 0.000008560 -0.000004413 0.000004585 7 1 -0.000001197 -0.000001191 0.000011337 8 1 0.000012381 0.000007017 0.000010160 9 1 0.000016148 -0.000001546 0.000003380 10 1 0.000025527 0.000001177 0.000001528 11 6 -0.000011897 -0.000008119 -0.000016193 12 1 -0.000021490 -0.000006912 -0.000013067 13 1 -0.000021253 -0.000004146 -0.000008090 14 1 -0.000009691 0.000007574 -0.000011575 15 6 0.000005364 -0.000004446 -0.000016931 16 1 0.000003443 -0.000012795 -0.000008929 17 1 0.000005913 0.000006754 -0.000011545 18 1 0.000004440 -0.000006673 -0.000018998 19 1 0.000001498 -0.000002279 -0.000018043 20 1 0.000000711 -0.000003533 -0.000013757 21 1 -0.000011682 -0.000001166 -0.000003435 22 6 0.000012933 -0.000023597 0.000013692 23 9 0.000033478 0.000029604 0.000056195 24 9 -0.000034346 -0.000012322 0.000031249 25 9 -0.000019335 0.000037354 -0.000023469 26 16 -0.000054396 0.000088568 0.000020242 27 8 0.000116979 0.000079258 -0.000071274 28 8 0.000041269 -0.000073648 0.000182908 29 8 -0.000128767 -0.000080157 -0.000084715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182908 RMS 0.000037691 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: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14804 NET REACTION COORDINATE UP TO THIS POINT = 8.83800 # 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 0.873991 0.631718 -0.561017 2 6 0 0.984231 0.028122 0.697172 3 6 0 0.911474 -1.559443 0.613534 4 6 0 2.228464 -0.975613 0.552011 5 6 0 2.802487 -0.789132 -0.839994 6 6 0 1.714037 -0.017772 -1.605387 7 1 0 3.716507 -0.194520 -0.795958 8 1 0 3.041143 -1.751326 -1.298186 9 1 0 2.120848 0.737123 -2.282852 10 1 0 1.059207 -0.646534 -2.226389 11 6 0 0.518451 0.677896 1.972022 12 1 0 0.823790 0.082011 2.834188 13 1 0 0.951172 1.676059 2.077115 14 1 0 -0.571923 0.763462 1.971174 15 6 0 0.113859 1.861867 -0.810035 16 1 0 -0.039314 2.036295 -1.875204 17 1 0 -0.830646 1.865602 -0.255362 18 1 0 0.723829 2.690171 -0.417727 19 1 0 0.545190 -1.951124 1.555072 20 1 0 0.449480 -1.976227 -0.273705 21 1 0 2.877076 -1.011953 1.420069 22 6 0 -2.676723 -0.978400 -0.285541 23 9 0 -3.454849 -1.887129 -0.872836 24 9 0 -1.696279 -0.660402 -1.148900 25 9 0 -2.108988 -1.543285 0.786045 26 16 0 -3.643225 0.517290 0.198380 27 8 0 -4.671881 -0.023694 1.094177 28 8 0 -4.129584 1.037401 -1.085261 29 8 0 -2.631824 1.361538 0.863393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399829 0.000000 3 C 2.486396 1.591431 0.000000 4 C 2.378433 1.605201 1.441910 0.000000 5 C 2.411585 2.517308 2.506402 1.517220 0.000000 6 C 1.489370 2.415885 2.818593 2.415877 1.538034 7 H 2.969472 3.121592 3.423141 2.154391 1.091300 8 H 3.304371 3.373244 2.868272 2.164581 1.092114 9 H 2.128492 3.267281 3.889197 3.313834 2.208150 10 H 2.107534 3.001331 2.986702 3.032320 2.231917 11 C 2.558286 1.504793 2.646818 2.770319 3.908507 12 H 3.439784 2.143708 2.762855 2.880974 4.263068 13 H 2.838370 2.149659 3.551354 3.314933 4.244297 14 H 2.918906 2.141360 3.072384 3.588951 4.658311 15 C 1.467337 2.528209 3.790528 3.791836 3.775900 16 H 2.129330 3.420164 4.475170 4.483947 4.138905 17 H 2.126424 2.752713 3.939657 4.252353 4.537518 18 H 2.068891 2.897812 4.376978 4.079497 4.074885 19 H 3.355148 2.201400 1.083546 2.188872 3.490266 20 H 2.657844 2.290409 1.083670 2.201777 2.695649 21 H 3.261703 2.277542 2.194046 1.084224 2.272245 22 C 3.908444 3.921912 3.744477 4.976179 5.510443 23 F 5.018035 5.083163 4.624008 5.929679 6.353026 24 F 2.936233 3.326737 3.273351 4.289063 4.511196 25 F 3.929807 3.470623 3.025428 4.380698 5.228321 26 S 4.582032 4.679896 5.022993 6.068817 6.658240 27 O 5.824597 5.670265 5.810629 6.986763 7.758421 28 O 5.047294 5.508795 5.919610 6.867144 7.172865 29 O 3.853870 3.857652 4.598861 5.402002 6.087582 6 7 8 9 10 6 C 0.000000 7 H 2.167095 0.000000 8 H 2.204721 1.769744 0.000000 9 H 1.092850 2.371696 2.829998 0.000000 10 H 1.099904 3.051507 2.451570 1.744929 0.000000 11 C 3.835523 4.318609 4.791592 4.546993 4.435447 12 H 4.529053 4.649972 5.035305 5.319364 5.118168 13 H 4.124542 4.404621 5.244769 4.610755 4.891447 14 H 4.315985 5.192820 5.483349 5.034724 4.718920 15 C 2.593491 4.148252 4.675730 2.731711 3.031801 16 H 2.714080 4.499721 4.916120 2.553492 2.920214 17 H 3.441668 5.021249 5.400037 3.754398 3.710434 18 H 3.118333 4.173802 5.086457 3.040518 3.810162 19 H 3.884914 4.320909 3.796154 4.943585 4.033066 20 H 2.684777 3.757751 2.795865 3.767282 2.439841 21 H 3.390345 2.506714 2.821790 4.164465 4.090823 22 C 4.684396 6.461298 5.858059 5.472564 4.223055 23 F 5.545134 7.368798 6.511320 6.321649 4.873180 24 F 3.500229 5.444250 4.863699 4.220116 2.958695 25 F 4.760426 6.185329 5.559780 5.701746 4.462777 26 S 5.678038 7.460632 7.215754 6.279282 5.417274 27 O 6.933082 8.600398 8.258260 7.623932 6.652778 28 O 5.960858 7.947482 7.696861 6.371208 5.573272 29 O 5.184966 6.743594 6.822382 5.733816 5.215632 11 12 13 14 15 11 C 0.000000 12 H 1.091623 0.000000 13 H 1.092987 1.769286 0.000000 14 H 1.093727 1.776847 1.778729 0.000000 15 C 3.050463 4.117312 3.011852 3.067884 0.000000 16 H 4.117948 5.171320 4.090435 4.086367 1.090170 17 H 2.862158 3.932388 2.941301 2.497821 1.095339 18 H 3.130868 4.169826 2.702656 3.331371 1.100934 19 H 2.662012 2.418138 3.686977 2.964803 4.507625 20 H 3.477416 3.746392 4.372327 3.686277 3.889892 21 H 2.953533 2.722586 3.371383 3.918088 4.568104 22 C 4.248417 4.807366 5.078377 3.543589 4.016162 23 F 5.519030 5.993854 6.388391 4.839967 5.176349 24 F 4.054162 4.771469 4.782804 3.609214 3.123022 25 F 3.639180 3.929079 4.625540 3.014661 4.368476 26 S 4.526715 5.204918 5.097143 3.554756 4.115880 27 O 5.310593 5.765519 5.956010 4.265957 5.484949 28 O 5.574985 6.388331 6.018521 4.698275 4.331547 29 O 3.408909 4.178814 3.796038 2.414138 3.254146 16 17 18 19 20 16 H 0.000000 17 H 1.810865 0.000000 18 H 1.770361 1.767108 0.000000 19 H 5.292253 4.442746 5.046332 0.000000 20 H 4.347879 4.049532 4.676674 1.831452 0.000000 21 H 5.353127 4.983432 4.660439 2.517531 3.113185 22 C 4.309447 3.390760 5.003962 3.835984 3.281607 23 F 5.297535 4.620682 6.214511 4.679653 3.951035 24 F 3.247341 2.815745 4.197365 3.741873 2.664891 25 F 4.917234 3.786713 5.234125 2.793277 2.802904 26 S 4.426658 3.151892 4.916519 5.047425 4.815675 27 O 5.875496 4.488405 6.226123 5.580793 5.649055 28 O 4.283936 3.501091 5.170383 6.144604 5.541517 29 O 3.830969 2.179434 3.829744 4.641720 4.682745 21 22 23 24 25 21 H 0.000000 22 C 5.809898 0.000000 23 F 6.790922 1.332736 0.000000 24 F 5.257259 1.344538 2.161861 0.000000 25 F 5.054220 1.337802 2.163667 2.166524 0.000000 26 S 6.807748 1.845371 2.638981 2.644376 2.635375 27 O 7.620343 2.606865 2.970303 3.780344 2.995417 28 O 7.718149 2.610328 3.008865 2.967753 3.774193 29 O 6.024228 2.607177 3.774347 3.002134 2.952513 26 27 28 29 26 S 0.000000 27 O 1.467395 0.000000 28 O 1.467923 2.483940 0.000000 29 O 1.475780 2.476683 2.479033 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8972526 0.2976644 0.2868671 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1443.5809133913 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1443.5571030124 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -1273.82458197 A.U. after 10 cycles Convg = 0.4091D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.90D+01 2.03D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.50D+00 3.91D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.57D-01 4.16D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.67D-03 8.96D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.34D-05 9.12D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.90D-07 6.42D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.09D-09 5.52D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.59D-12 3.31D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.66D-14 2.14D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.36D-16 1.75D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 617 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 147.05 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 0.000009473 -0.000000309 -0.000006361 2 6 -0.000001169 -0.000005799 -0.000006464 3 6 0.000013538 -0.000001830 -0.000008224 4 6 -0.000001515 -0.000004717 -0.000000436 5 6 0.000006808 0.000005732 0.000006700 6 6 0.000003345 -0.000001396 0.000002750 7 1 -0.000002917 0.000001772 0.000009334 8 1 0.000011636 0.000009720 0.000006694 9 1 0.000010390 0.000001797 0.000004854 10 1 0.000025738 0.000005211 0.000001429 11 6 -0.000012308 -0.000023369 -0.000023530 12 1 -0.000019322 -0.000012439 -0.000009214 13 1 -0.000031285 -0.000011340 -0.000004304 14 1 0.000041597 0.000058663 0.000018194 15 6 0.000007287 0.000007894 -0.000008574 16 1 -0.000001393 -0.000011522 0.000000270 17 1 0.000007407 0.000005189 -0.000007738 18 1 -0.000001214 -0.000014669 -0.000022909 19 1 -0.000010989 -0.000004939 -0.000019558 20 1 0.000010822 -0.000005009 -0.000008582 21 1 -0.000009781 -0.000001093 -0.000004915 22 6 0.000009688 -0.000044852 0.000017229 23 9 0.000061505 0.000056434 0.000081957 24 9 -0.000041908 -0.000024163 0.000045394 25 9 -0.000059471 0.000001905 -0.000070147 26 16 -0.000010998 0.000058379 0.000000043 27 8 0.000031754 0.000039391 -0.000021750 28 8 0.000027160 -0.000041761 0.000087458 29 8 -0.000073880 -0.000042881 -0.000059603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087458 RMS 0.000028139 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= -0.0001655912 Current lowest Hessian eigenvalue = 0.0000214261 Pt 82 Step number 1 out of a maximum of 40 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14862 NET REACTION COORDINATE UP TO THIS POINT = 8.98662 # 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 0.876927 0.629481 -0.566645 2 6 0 0.982690 0.025984 0.691983 3 6 0 0.911280 -1.561827 0.606067 4 6 0 2.228060 -0.976587 0.552470 5 6 0 2.809628 -0.787791 -0.836078 6 6 0 1.724169 -0.017505 -1.606805 7 1 0 3.722404 -0.191700 -0.786213 8 1 0 3.052506 -1.749053 -1.293996 9 1 0 2.133510 0.739083 -2.280912 10 1 0 1.074413 -0.646703 -2.232669 11 6 0 0.510553 0.674553 1.965110 12 1 0 0.808510 0.075941 2.827989 13 1 0 0.945829 1.671065 2.074919 14 1 0 -0.579443 0.764086 1.958005 15 6 0 0.115148 1.857700 -0.820291 16 1 0 -0.041009 2.025258 -1.886236 17 1 0 -0.827607 1.865884 -0.262997 18 1 0 0.727504 2.688353 -0.436539 19 1 0 0.539767 -1.954691 1.545059 20 1 0 0.454369 -1.977893 -0.284171 21 1 0 2.871984 -1.013665 1.423985 22 6 0 -2.679691 -0.975612 -0.266779 23 9 0 -3.457836 -1.891513 -0.842780 24 9 0 -1.701637 -0.665247 -1.135438 25 9 0 -2.108967 -1.528691 0.809430 26 16 0 -3.647203 0.523842 0.203501 27 8 0 -4.673642 -0.009042 1.106702 28 8 0 -4.136533 1.030144 -1.084557 29 8 0 -2.635685 1.376147 0.857884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399836 0.000000 3 C 2.485611 1.591737 0.000000 4 C 2.378535 1.604854 1.441973 0.000000 5 C 2.411760 2.516924 2.506519 1.517212 0.000000 6 C 1.489410 2.415804 2.818248 2.415825 1.538045 7 H 2.969728 3.120654 3.423172 2.154341 1.091316 8 H 3.304482 3.373278 2.868821 2.164682 1.092109 9 H 2.128315 3.266651 3.888789 3.313686 2.208173 10 H 2.107909 3.002418 2.987053 3.032609 2.231892 11 C 2.558524 1.504795 2.647448 2.769773 3.907794 12 H 3.440149 2.143678 2.762207 2.881133 4.263320 13 H 2.840336 2.149456 3.551101 3.312405 4.241890 14 H 2.917703 2.141930 3.075690 3.589922 4.658437 15 C 1.467367 2.528791 3.789655 3.792366 3.776122 16 H 2.128878 3.419397 4.470527 4.484086 4.140315 17 H 2.127518 2.752161 3.940584 4.252260 4.538710 18 H 2.068383 2.902911 4.380049 4.081861 4.071665 19 H 3.354238 2.201589 1.083545 2.189122 3.490522 20 H 2.656453 2.290747 1.083698 2.201945 2.695958 21 H 3.262328 2.277307 2.194045 1.084230 2.272179 22 C 3.913537 3.916051 3.741735 4.975659 5.521956 23 F 5.022134 5.074501 4.614870 5.925641 6.363910 24 F 2.940891 3.320072 3.265583 4.288179 4.522847 25 F 3.932792 3.462535 3.027267 4.379571 5.239199 26 S 4.590430 4.682135 5.029100 6.073860 6.670216 27 O 5.832377 5.671623 5.818345 6.991194 7.770469 28 O 5.056041 5.510978 5.920890 6.871307 7.184413 29 O 3.863319 3.865630 4.612599 5.411528 6.099473 6 7 8 9 10 6 C 0.000000 7 H 2.167177 0.000000 8 H 2.204674 1.769733 0.000000 9 H 1.092889 2.371723 2.830085 0.000000 10 H 1.099900 3.051412 2.451353 1.744825 0.000000 11 C 3.835412 4.316962 4.791363 4.546082 4.436779 12 H 4.529300 4.650255 5.035561 5.319423 5.118904 13 H 4.124582 4.400607 5.242603 4.610038 4.893251 14 H 4.315714 5.191353 5.484745 5.032808 4.720944 15 C 2.593057 4.148915 4.675589 2.731026 3.031012 16 H 2.714188 4.504246 4.915893 2.557059 2.916086 17 H 3.444493 5.020957 5.402407 3.756311 3.716232 18 H 3.111998 4.169701 5.082464 3.029558 3.803818 19 H 3.884552 4.321128 3.796890 4.943126 4.033349 20 H 2.684190 3.758003 2.796861 3.766756 2.439911 21 H 3.390502 2.506754 2.821490 4.164581 4.091093 22 C 4.701875 6.470792 5.874646 5.492159 4.250436 23 F 5.563166 7.378916 6.527514 6.344400 4.901288 24 F 3.518225 5.455861 4.878693 4.241769 2.985082 25 F 4.776485 6.191810 5.577971 5.717659 4.490677 26 S 5.694024 7.470117 7.231504 6.295656 5.440475 27 O 6.949474 8.608721 8.275527 7.640219 6.678185 28 O 5.976466 7.958945 7.710388 6.389790 5.593205 29 O 5.198585 6.751777 6.837614 5.744833 5.235290 11 12 13 14 15 11 C 0.000000 12 H 1.091639 0.000000 13 H 1.092959 1.769291 0.000000 14 H 1.093690 1.776747 1.778408 0.000000 15 C 3.051989 4.118903 3.017798 3.065514 0.000000 16 H 4.118433 5.171599 4.097567 4.081502 1.090276 17 H 2.859091 3.928736 2.940898 2.491665 1.095185 18 H 3.141715 4.181913 2.718448 3.338376 1.101013 19 H 2.662747 2.416940 3.686699 2.968991 4.506607 20 H 3.478202 3.745555 4.372840 3.689792 3.887707 21 H 2.952838 2.723306 3.367724 3.918919 4.569645 22 C 4.228715 4.780261 5.062889 3.519553 4.018103 23 F 5.497004 5.962141 6.371593 4.814743 5.179123 24 F 4.037604 4.749626 4.772193 3.587715 3.124946 25 F 3.612723 3.893725 4.601270 2.985883 4.366958 26 S 4.518065 5.190562 5.090607 3.542196 4.120997 27 O 5.299060 5.746654 5.944633 4.252635 5.489129 28 O 5.569768 6.377457 6.018594 4.688375 4.339525 29 O 3.408371 4.175443 3.794126 2.411019 3.258104 16 17 18 19 20 16 H 0.000000 17 H 1.810813 0.000000 18 H 1.769726 1.767750 0.000000 19 H 5.286878 4.442473 5.051716 0.000000 20 H 4.340188 4.051978 4.676715 1.831369 0.000000 21 H 5.355198 4.982437 4.665327 2.517822 3.113262 22 C 4.311671 3.391803 5.006239 3.821814 3.290471 23 F 5.301377 4.623017 6.217497 4.656886 3.952828 24 F 3.249646 2.816328 4.199502 3.724462 2.663842 25 F 4.916668 3.783533 5.232730 2.781800 2.822841 26 S 4.430112 3.157344 4.922684 5.047140 4.829016 27 O 5.878550 4.492595 6.231364 5.581876 5.666339 28 O 4.290252 3.510330 5.179617 6.139373 5.546646 29 O 3.831956 2.182971 3.835160 4.652976 4.701308 21 22 23 24 25 21 H 0.000000 22 C 5.803553 0.000000 23 F 6.780521 1.332727 0.000000 24 F 5.252623 1.344427 2.161854 0.000000 25 F 5.045077 1.337853 2.163536 2.166556 0.000000 26 S 6.808327 1.845428 2.639035 2.644224 2.635567 27 O 7.618819 2.607019 2.970247 3.780293 2.995875 28 O 7.719407 2.610403 3.009180 2.967433 3.774367 29 O 6.030430 2.607216 3.774360 3.002177 2.952603 26 27 28 29 26 S 0.000000 27 O 1.467417 0.000000 28 O 1.467951 2.483950 0.000000 29 O 1.475741 2.476677 2.478980 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8993851 0.2971258 0.2863475 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1443.3742600686 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1443.3504481208 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -1273.82458998 A.U. after 10 cycles Convg = 0.3438D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.90D+01 2.04D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.52D+00 3.99D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.57D-01 4.22D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.64D-03 8.91D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.34D-05 9.08D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.89D-07 6.34D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.09D-09 5.58D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.60D-12 3.36D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.67D-14 2.15D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.37D-16 1.74D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 617 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 147.05 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 0.000009558 0.000003010 -0.000009193 2 6 -0.000000904 -0.000005442 -0.000001222 3 6 0.000008994 -0.000001916 -0.000004187 4 6 -0.000002000 -0.000005152 -0.000001116 5 6 0.000002369 0.000003972 0.000007533 6 6 -0.000002463 -0.000002636 0.000002021 7 1 -0.000007512 -0.000002668 0.000006879 8 1 0.000005124 0.000006843 0.000006636 9 1 0.000004588 -0.000001524 0.000007945 10 1 0.000022476 0.000007729 0.000007426 11 6 -0.000009190 -0.000007112 0.000001439 12 1 -0.000015788 0.000001687 -0.000018524 13 1 -0.000013252 -0.000008045 -0.000004604 14 1 0.000017525 0.000003589 0.000002320 15 6 0.000009434 0.000013391 -0.000008308 16 1 0.000000447 -0.000008251 0.000010771 17 1 0.000007824 0.000005075 -0.000009088 18 1 -0.000011187 -0.000021185 -0.000013399 19 1 0.000001308 0.000003303 -0.000018026 20 1 0.000001390 -0.000001583 0.000004451 21 1 -0.000009418 -0.000000593 -0.000007035 22 6 0.000005777 -0.000027415 0.000004858 23 9 0.000038111 0.000043909 0.000053270 24 9 -0.000036701 -0.000018199 0.000037531 25 9 -0.000016737 0.000029202 -0.000048696 26 16 -0.000013802 0.000035710 -0.000010727 27 8 0.000028656 0.000030408 -0.000033327 28 8 0.000024889 -0.000037818 0.000077742 29 8 -0.000049518 -0.000038288 -0.000043371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077742 RMS 0.000020509 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: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14646 NET REACTION COORDINATE UP TO THIS POINT = 9.13308 # 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 0.880280 0.626472 -0.571858 2 6 0 0.980828 0.024607 0.688014 3 6 0 0.910571 -1.563496 0.602082 4 6 0 2.227226 -0.977197 0.555929 5 6 0 2.816875 -0.788094 -0.829136 6 6 0 1.735078 -0.019381 -1.606575 7 1 0 3.728617 -0.190882 -0.773859 8 1 0 3.063718 -1.749113 -1.285426 9 1 0 2.147565 0.738158 -2.277749 10 1 0 1.090699 -0.649419 -2.237101 11 6 0 0.501936 0.673820 1.958299 12 1 0 0.792915 0.074158 2.822815 13 1 0 0.939081 1.669147 2.071138 14 1 0 -0.587692 0.766470 1.944803 15 6 0 0.117142 1.852561 -0.831733 16 1 0 -0.038828 2.014129 -1.898691 17 1 0 -0.825611 1.864064 -0.274691 18 1 0 0.729735 2.685560 -0.453410 19 1 0 0.533745 -1.956113 1.539040 20 1 0 0.458714 -1.980115 -0.290503 21 1 0 2.866133 -1.013931 1.431152 22 6 0 -2.682329 -0.972693 -0.250425 23 9 0 -3.460018 -1.896999 -0.813560 24 9 0 -1.706740 -0.670977 -1.124710 25 9 0 -2.108391 -1.511806 0.831280 26 16 0 -3.651521 0.530718 0.203603 27 8 0 -4.676184 0.007041 1.114214 28 8 0 -4.143156 1.021317 -1.089696 29 8 0 -2.640387 1.391996 0.846752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399867 0.000000 3 C 2.484957 1.591977 0.000000 4 C 2.378639 1.604545 1.442031 0.000000 5 C 2.411967 2.516603 2.506716 1.517185 0.000000 6 C 1.489445 2.415775 2.818203 2.415791 1.538056 7 H 2.970167 3.119912 3.423253 2.154253 1.091325 8 H 3.304540 3.373273 2.869351 2.164754 1.092103 9 H 2.128038 3.265911 3.888597 3.313385 2.208144 10 H 2.108366 3.003777 2.988133 3.033175 2.231878 11 C 2.558727 1.504806 2.647998 2.769319 3.907164 12 H 3.440420 2.143629 2.761777 2.881209 4.263407 13 H 2.841840 2.149253 3.550904 3.310334 4.239779 14 H 2.916869 2.142460 3.078382 3.590697 4.658592 15 C 1.467382 2.529229 3.788773 3.792834 3.776456 16 H 2.128576 3.418909 4.467059 4.484216 4.141429 17 H 2.128381 2.752022 3.940967 4.252353 4.539719 18 H 2.067979 2.906298 4.381922 4.083753 4.069840 19 H 3.353464 2.201677 1.083530 2.189214 3.490731 20 H 2.655404 2.291071 1.083722 2.202254 2.696657 21 H 3.262910 2.277101 2.193992 1.084235 2.272076 22 C 3.918270 3.910754 3.739619 4.975335 5.532651 23 F 5.026382 5.066400 4.606226 5.921679 6.374112 24 F 2.946471 3.315543 3.260171 4.288870 4.534773 25 F 3.933597 3.453168 3.028091 4.377122 5.247760 26 S 4.598667 4.685026 5.035594 6.079277 6.681763 27 O 5.839591 5.673071 5.825864 6.995532 7.781694 28 O 5.065469 5.514426 5.923135 6.876329 7.196102 29 O 3.872154 3.874035 4.626456 5.421375 6.110899 6 7 8 9 10 6 C 0.000000 7 H 2.167262 0.000000 8 H 2.204630 1.769710 0.000000 9 H 1.092925 2.371608 2.830293 0.000000 10 H 1.099879 3.051220 2.451085 1.744702 0.000000 11 C 3.835297 4.315538 4.791147 4.544925 4.438354 12 H 4.529450 4.650232 5.035723 5.318997 5.120058 13 H 4.124356 4.397184 5.240716 4.608687 4.894860 14 H 4.315682 5.190200 5.485921 5.031141 4.723352 15 C 2.592733 4.149911 4.675489 2.730471 3.030309 16 H 2.714266 4.507878 4.915676 2.559707 2.912874 17 H 3.446507 5.021251 5.404027 3.757616 3.720335 18 H 3.107606 4.167722 5.079966 3.021727 3.799202 19 H 3.884459 4.321197 3.797528 4.942811 4.034462 20 H 2.684330 3.758623 2.798085 3.767010 2.441188 21 H 3.390605 2.506664 2.821228 4.164385 4.091591 22 C 4.718203 6.479617 5.889916 5.510438 4.276345 23 F 5.580623 7.388429 6.542451 6.366544 4.928687 24 F 3.535941 5.467786 4.893411 4.262725 3.010571 25 F 4.789856 6.196126 5.593520 5.730755 4.515844 26 S 5.709186 7.479477 7.246328 6.311065 5.462455 27 O 6.964745 8.616534 8.291467 7.655291 6.702178 28 O 5.991982 7.970821 7.723511 6.408184 5.612587 29 O 5.211093 6.759888 6.851975 5.754519 5.253429 11 12 13 14 15 11 C 0.000000 12 H 1.091628 0.000000 13 H 1.092934 1.769285 0.000000 14 H 1.093643 1.776591 1.778152 0.000000 15 C 3.053159 4.120086 3.022563 3.063583 0.000000 16 H 4.118887 5.171837 4.103031 4.078033 1.090335 17 H 2.857500 3.926567 2.941946 2.487463 1.095085 18 H 3.148862 4.190114 2.729517 3.342147 1.101039 19 H 2.663333 2.416040 3.686453 2.972327 4.505566 20 H 3.478843 3.744927 4.373238 3.692599 3.885744 21 H 2.952256 2.723765 3.364820 3.919512 4.571037 22 C 4.210584 4.755842 5.048128 3.497317 4.019580 23 F 5.476257 5.932632 6.355388 4.790917 5.182239 24 F 4.023888 4.731433 4.763402 3.569375 3.127399 25 F 3.586216 3.859932 4.576331 2.956857 4.363207 26 S 4.511169 5.178970 5.085011 3.531913 4.125774 27 O 5.288667 5.730171 5.933759 4.240563 5.492597 28 O 5.566678 6.369431 6.019941 4.681288 4.348293 29 O 3.409620 4.174815 3.793221 2.410509 3.260889 16 17 18 19 20 16 H 0.000000 17 H 1.810779 0.000000 18 H 1.769279 1.768020 0.000000 19 H 5.282864 4.441984 5.055037 0.000000 20 H 4.334489 4.053079 4.676378 1.831238 0.000000 21 H 5.356846 4.982140 4.669262 2.517812 3.113401 22 C 4.315783 3.390455 5.006616 3.809519 3.298888 23 F 5.308387 4.623427 6.219613 4.635555 3.954360 24 F 3.254346 2.815201 4.201594 3.710379 2.664383 25 F 4.916101 3.776930 5.227166 2.771140 2.840377 26 S 4.435279 3.161067 4.926501 5.048186 4.841741 27 O 5.883117 4.494942 6.233447 5.583709 5.682358 28 O 4.299495 3.518603 5.188413 6.135857 5.551983 29 O 3.833094 2.184924 3.836854 4.665213 4.718994 21 22 23 24 25 21 H 0.000000 22 C 5.797830 0.000000 23 F 6.770430 1.332764 0.000000 24 F 5.249877 1.344315 2.161927 0.000000 25 F 5.035237 1.337959 2.163508 2.166614 0.000000 26 S 6.809745 1.845460 2.639148 2.643986 2.635742 27 O 7.617701 2.607216 2.969973 3.780223 2.996749 28 O 7.721854 2.610453 3.009899 2.966683 3.774537 29 O 6.037530 2.607165 3.774376 3.002369 2.952173 26 27 28 29 26 S 0.000000 27 O 1.467441 0.000000 28 O 1.467996 2.483967 0.000000 29 O 1.475748 2.476712 2.479021 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9014498 0.2965951 0.2858208 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1443.1529675571 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1443.1291538858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -1273.82459354 A.U. after 10 cycles Convg = 0.3824D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.89D+01 2.06D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.55D+00 4.04D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.57D-01 4.24D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.65D-03 8.85D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.34D-05 9.03D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.89D-07 6.23D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 76 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.09D-09 5.61D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.59D-12 3.40D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.67D-14 2.18D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.38D-16 1.67D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 616 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 147.04 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 0.000008844 0.000002550 -0.000006726 2 6 -0.000000862 -0.000000236 -0.000000692 3 6 -0.000000211 -0.000000805 0.000001465 4 6 0.000001780 -0.000004624 -0.000000289 5 6 -0.000006532 0.000004108 0.000005248 6 6 -0.000003302 -0.000007082 0.000008206 7 1 -0.000008799 -0.000004248 0.000003472 8 1 -0.000001945 0.000004123 0.000005968 9 1 0.000000099 -0.000004427 0.000007771 10 1 0.000019008 0.000007936 0.000008896 11 6 -0.000005433 -0.000002558 0.000001128 12 1 -0.000009241 0.000003244 -0.000012469 13 1 -0.000002135 -0.000000436 -0.000002384 14 1 0.000017875 0.000000878 -0.000004366 15 6 0.000004600 0.000003114 -0.000006966 16 1 0.000001634 -0.000002491 0.000008293 17 1 0.000003701 -0.000001472 -0.000007708 18 1 -0.000003111 -0.000008573 -0.000001737 19 1 0.000005976 0.000007139 -0.000009869 20 1 0.000005574 -0.000000423 0.000000531 21 1 -0.000007567 -0.000000164 -0.000010200 22 6 0.000005125 -0.000040338 -0.000000442 23 9 0.000048069 0.000062843 0.000047288 24 9 -0.000038149 -0.000020165 0.000047750 25 9 -0.000034708 0.000033181 -0.000066682 26 16 -0.000014056 0.000038909 -0.000026385 27 8 0.000034177 0.000027952 -0.000045669 28 8 0.000035677 -0.000046062 0.000105781 29 8 -0.000056086 -0.000051874 -0.000049215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105781 RMS 0.000024632 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: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14727 NET REACTION COORDINATE UP TO THIS POINT = 9.28035 # 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 0.882376 0.623786 -0.574986 2 6 0 0.977886 0.020280 0.684351 3 6 0 0.912228 -1.567844 0.596810 4 6 0 2.227647 -0.978696 0.556576 5 6 0 2.822377 -0.787273 -0.825967 6 6 0 1.742672 -0.019244 -1.606897 7 1 0 3.733248 -0.189171 -0.766722 8 1 0 3.071925 -1.747663 -1.282129 9 1 0 2.156806 0.739769 -2.275355 10 1 0 1.102126 -0.649557 -2.241027 11 6 0 0.489201 0.665855 1.952803 12 1 0 0.781974 0.068654 2.818418 13 1 0 0.917497 1.664854 2.067402 14 1 0 -0.601325 0.748532 1.934522 15 6 0 0.119165 1.849543 -0.836625 16 1 0 -0.035248 2.010152 -1.903975 17 1 0 -0.824333 1.862294 -0.281007 18 1 0 0.731695 2.682852 -0.458861 19 1 0 0.532508 -1.961939 1.531954 20 1 0 0.464842 -1.984769 -0.297925 21 1 0 2.863054 -1.014480 1.434370 22 6 0 -2.679069 -0.964446 -0.236400 23 9 0 -3.453252 -1.901155 -0.783705 24 9 0 -1.709175 -0.668385 -1.118695 25 9 0 -2.096897 -1.485121 0.850338 26 16 0 -3.655313 0.538774 0.202580 27 8 0 -4.678084 0.019246 1.117647 28 8 0 -4.148602 1.015011 -1.095420 29 8 0 -2.647928 1.410139 0.837927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399740 0.000000 3 C 2.485405 1.591890 0.000000 4 C 2.378684 1.605049 1.441888 0.000000 5 C 2.411987 2.517013 2.506443 1.517160 0.000000 6 C 1.489442 2.415840 2.818532 2.415858 1.538013 7 H 2.970713 3.121139 3.423173 2.154369 1.091293 8 H 3.304231 3.373080 2.868281 2.164475 1.092111 9 H 2.128116 3.266095 3.888879 3.313302 2.208068 10 H 2.108408 3.003657 2.988750 3.033432 2.231731 11 C 2.558530 1.504842 2.647089 2.770594 3.908562 12 H 3.439977 2.143586 2.762360 2.881465 4.263496 13 H 2.840294 2.149674 3.551479 3.314731 4.244182 14 H 2.917972 2.141771 3.073420 3.589586 4.658404 15 C 1.467456 2.529224 3.789752 3.792841 3.776277 16 H 2.128440 3.418401 4.466955 4.484219 4.141704 17 H 2.129127 2.751894 3.943609 4.252922 4.540449 18 H 2.067835 2.908063 4.383543 4.083616 4.067860 19 H 3.353741 2.201360 1.083510 2.188978 3.490435 20 H 2.656249 2.290918 1.083758 2.202235 2.696442 21 H 3.262593 2.277525 2.193956 1.084226 2.272093 22 C 3.914206 3.897535 3.735738 4.970399 5.535783 23 F 5.021610 5.047978 4.590679 5.909306 6.373857 24 F 2.946432 3.308403 3.259407 4.289684 4.542553 25 F 3.918559 3.427546 3.020919 4.363994 5.243687 26 S 4.604613 4.686947 5.045363 6.085824 6.691546 27 O 5.843731 5.672543 5.834528 6.999987 7.790060 28 O 5.072933 5.517060 5.928472 6.881897 7.205233 29 O 3.883004 3.886106 4.647712 5.436628 6.125472 6 7 8 9 10 6 C 0.000000 7 H 2.167294 0.000000 8 H 2.204500 1.769714 0.000000 9 H 1.092905 2.371513 2.830416 0.000000 10 H 1.099870 3.050956 2.450598 1.744636 0.000000 11 C 3.835624 4.318649 4.791692 4.545733 4.437814 12 H 4.529247 4.650777 5.035609 5.318559 5.120186 13 H 4.125236 4.404330 5.244634 4.609903 4.894195 14 H 4.315721 5.192738 5.483666 5.032933 4.721398 15 C 2.592578 4.150041 4.675164 2.730114 3.030522 16 H 2.714351 4.509094 4.915526 2.560644 2.912264 17 H 3.447851 5.021551 5.405077 3.758280 3.723213 18 H 3.105058 4.165648 5.077786 3.017642 3.797142 19 H 3.884707 4.321037 3.796527 4.942992 4.035120 20 H 2.685060 3.758514 2.796741 3.767768 2.442246 21 H 3.390437 2.506628 2.821445 4.163921 4.091770 22 C 4.724771 6.480749 5.897534 5.517913 4.291284 23 F 5.587205 7.387623 6.545986 6.377480 4.943861 24 F 3.546121 5.474806 4.904128 4.273940 3.027110 25 F 4.788433 6.187485 5.597594 5.728357 4.526417 26 S 5.720475 7.487342 7.258643 6.321494 5.478738 27 O 6.975008 8.622343 8.303225 7.664681 6.718543 28 O 6.003199 7.980079 7.733256 6.420761 5.626131 29 O 5.224717 6.771418 6.868993 5.764320 5.271168 11 12 13 14 15 11 C 0.000000 12 H 1.091629 0.000000 13 H 1.092963 1.769249 0.000000 14 H 1.093808 1.776801 1.778798 0.000000 15 C 3.052695 4.119492 3.017418 3.067667 0.000000 16 H 4.117878 5.170905 4.098633 4.079974 1.090356 17 H 2.854250 3.924767 2.930525 2.489732 1.095017 18 H 3.153284 4.192507 2.729991 3.353627 1.101045 19 H 2.661634 2.416720 3.686265 2.965517 4.506486 20 H 3.477381 3.745492 4.372575 3.686660 3.887369 21 H 2.954230 2.723905 3.371164 3.919220 4.570446 22 C 4.181916 4.730542 5.015576 3.458933 4.013592 23 F 5.442514 5.898524 6.320497 4.747956 5.180029 24 F 4.005890 4.716980 4.742849 3.543602 3.124477 25 F 3.539778 3.817781 4.526605 2.898516 4.344739 26 S 4.500714 5.172344 5.065196 3.517168 4.128529 27 O 5.274128 5.719030 5.909364 4.221269 5.493884 28 O 5.560826 6.365870 6.007587 4.672765 4.356289 29 O 3.411523 4.181645 3.780046 2.414297 3.264047 16 17 18 19 20 16 H 0.000000 17 H 1.810674 0.000000 18 H 1.768920 1.768098 0.000000 19 H 5.282563 4.444390 5.057382 0.000000 20 H 4.334614 4.057357 4.678012 1.831272 0.000000 21 H 5.356595 4.981483 4.668756 2.517667 3.113476 22 C 4.314954 3.381197 4.998558 3.799512 3.305906 23 F 5.313764 4.618168 6.215499 4.610017 3.948979 24 F 3.254729 2.808737 4.198096 3.704641 2.670745 25 F 4.904444 3.755602 5.204511 2.757848 2.851431 26 S 4.439302 3.162280 4.927516 5.055556 4.857412 27 O 5.886411 4.494937 6.232647 5.589903 5.698211 28 O 4.308567 3.525893 5.196556 6.138250 5.560445 29 O 3.834598 2.186769 3.837096 4.686978 4.743933 21 22 23 24 25 21 H 0.000000 22 C 5.788705 0.000000 23 F 6.752909 1.332789 0.000000 24 F 5.248162 1.344169 2.161885 0.000000 25 F 5.016344 1.338292 2.163997 2.166674 0.000000 26 S 6.813151 1.845380 2.639477 2.643947 2.635224 27 O 7.618246 2.607136 2.967035 3.780011 2.999517 28 O 7.725412 2.610689 3.014084 2.963979 3.774405 29 O 6.050244 2.606492 3.773977 3.004977 2.947257 26 27 28 29 26 S 0.000000 27 O 1.467419 0.000000 28 O 1.467971 2.483861 0.000000 29 O 1.475726 2.476764 2.479108 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9046370 0.2963993 0.2856958 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1443.4755096727 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1443.4516519061 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -1273.82459252 A.U. after 10 cycles Convg = 0.4494D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.89D+01 2.06D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.57D+00 4.04D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.57D-01 4.27D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.65D-03 8.87D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.34D-05 8.80D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.89D-07 6.11D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 77 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.09D-09 5.55D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.64D-12 3.38D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.70D-14 2.18D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.38D-16 1.60D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 617 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 147.06 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 0.000002631 -0.000003503 -0.000003903 2 6 -0.000009239 -0.000003565 -0.000009485 3 6 0.000003617 -0.000004403 -0.000010110 4 6 -0.000000420 -0.000002933 0.000000740 5 6 0.000006738 0.000009166 0.000006190 6 6 0.000006709 0.000001169 0.000002863 7 1 0.000001708 0.000007585 0.000010566 8 1 0.000014483 0.000010638 0.000004464 9 1 0.000008420 0.000004946 0.000007102 10 1 0.000025542 0.000007619 -0.000000612 11 6 -0.000038349 -0.000050781 -0.000039763 12 1 -0.000023807 -0.000011353 -0.000008961 13 1 -0.000067170 -0.000031876 -0.000012423 14 1 0.000189951 0.000169077 0.000099056 15 6 -0.000001321 -0.000003408 -0.000004527 16 1 -0.000000032 -0.000005104 -0.000003889 17 1 0.000006310 -0.000012597 -0.000013919 18 1 0.000003539 -0.000003388 -0.000006984 19 1 0.000022606 -0.000009589 -0.000015343 20 1 0.000035692 -0.000012391 -0.000005414 21 1 -0.000006026 0.000001226 -0.000002467 22 6 0.000011076 -0.000080633 0.000041694 23 9 0.000106833 0.000092212 0.000114466 24 9 -0.000049411 -0.000013302 0.000056007 25 9 -0.000213242 -0.000058816 -0.000189213 26 16 -0.000006335 0.000052198 -0.000034984 27 8 0.000007955 0.000021489 -0.000012479 28 8 0.000030458 -0.000054526 0.000083723 29 8 -0.000068917 -0.000015153 -0.000052395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213242 RMS 0.000053238 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: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14443 NET REACTION COORDINATE UP TO THIS POINT = 9.42478 # 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 0.884778 0.625740 -0.576025 2 6 0 0.981700 0.025939 0.685334 3 6 0 0.907986 -1.562404 0.598423 4 6 0 2.225845 -0.977654 0.559517 5 6 0 2.823365 -0.788900 -0.822177 6 6 0 1.746795 -0.018738 -1.605492 7 1 0 3.735507 -0.192809 -0.761507 8 1 0 3.071654 -1.749939 -1.277587 9 1 0 2.164043 0.740876 -2.271496 10 1 0 1.107889 -0.647053 -2.243123 11 6 0 0.499572 0.677314 1.953306 12 1 0 0.779663 0.073853 2.818848 13 1 0 0.945016 1.668676 2.070204 14 1 0 -0.589136 0.780266 1.933614 15 6 0 0.118174 1.848385 -0.841412 16 1 0 -0.031425 2.009373 -1.909343 17 1 0 -0.828242 1.855848 -0.290354 18 1 0 0.724199 2.684107 -0.458438 19 1 0 0.525235 -1.954283 1.533266 20 1 0 0.459981 -1.978073 -0.296552 21 1 0 2.860194 -1.016612 1.437940 22 6 0 -2.688824 -0.974986 -0.240367 23 9 0 -3.467754 -1.900695 -0.799627 24 9 0 -1.712121 -0.678789 -1.115132 25 9 0 -2.116676 -1.510114 0.844243 26 16 0 -3.655862 0.532431 0.204695 27 8 0 -4.678635 0.016929 1.122006 28 8 0 -4.150485 1.013226 -1.091054 29 8 0 -2.642436 1.398082 0.838290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400065 0.000000 3 C 2.483514 1.592426 0.000000 4 C 2.378821 1.603411 1.442290 0.000000 5 C 2.412451 2.515608 2.507008 1.517147 0.000000 6 C 1.489372 2.415626 2.818466 2.415838 1.538095 7 H 2.971714 3.118438 3.423460 2.154104 1.091333 8 H 3.304310 3.372641 2.869850 2.164894 1.092081 9 H 2.127063 3.263727 3.888343 3.312370 2.208041 10 H 2.109265 3.007441 2.992026 3.035443 2.232055 11 C 2.559015 1.504823 2.649311 2.767957 3.905522 12 H 3.441045 2.143594 2.761175 2.881265 4.263581 13 H 2.844973 2.148906 3.550688 3.305414 4.234825 14 H 2.914547 2.143534 3.084187 3.592011 4.658522 15 C 1.467301 2.529415 3.785553 3.793597 3.778055 16 H 2.128757 3.419471 4.464188 4.484737 4.142715 17 H 2.128194 2.752531 3.935589 4.251878 4.540018 18 H 2.067967 2.905233 4.379908 4.086523 4.074381 19 H 3.351850 2.201960 1.083512 2.189536 3.491079 20 H 2.652998 2.291802 1.083730 2.202719 2.697406 21 H 3.264298 2.276416 2.194036 1.084225 2.271857 22 C 3.930091 3.915548 3.739742 4.979336 5.545932 23 F 5.037599 5.070964 4.606092 5.925905 6.388645 24 F 2.955726 3.315870 3.253000 4.289679 4.546272 25 F 3.948133 3.461885 3.035085 4.384298 5.263184 26 S 4.608215 4.689833 5.037069 6.082823 6.691844 27 O 5.848549 5.677162 5.829131 6.998389 7.791612 28 O 5.076344 5.519928 5.922527 6.880812 7.207950 29 O 3.877891 3.878213 4.628986 5.424205 6.116783 6 7 8 9 10 6 C 0.000000 7 H 2.167392 0.000000 8 H 2.204502 1.769659 0.000000 9 H 1.093010 2.370935 2.831213 0.000000 10 H 1.099797 3.050557 2.450508 1.744308 0.000000 11 C 3.834723 4.312610 4.790181 4.541306 4.442299 12 H 4.529757 4.650491 5.035893 5.317239 5.123572 13 H 4.123221 4.389824 5.236145 4.604042 4.898359 14 H 4.315119 5.187782 5.487725 5.026380 4.728876 15 C 2.592754 4.154270 4.675599 2.730806 3.028455 16 H 2.714337 4.511863 4.915347 2.561313 2.909647 17 H 3.445936 5.024618 5.402362 3.757906 3.718390 18 H 3.109149 4.175700 5.083533 3.022661 3.798545 19 H 3.884630 4.321415 3.798276 4.942245 4.038497 20 H 2.684811 3.759312 2.799162 3.767879 2.445514 21 H 3.390854 2.506470 2.820739 4.163328 4.093577 22 C 4.738427 6.492720 5.904191 5.533532 4.305067 23 F 5.602027 7.403060 6.558584 6.392295 4.959014 24 F 3.555309 5.480683 4.904921 4.286873 3.037405 25 F 4.811633 6.209812 5.610565 5.753203 4.546925 26 S 5.724445 7.489450 7.257123 6.328212 5.484188 27 O 6.980449 8.624930 8.303424 7.672171 6.726726 28 O 6.008952 7.984484 7.734931 6.429688 5.633319 29 O 5.219655 6.765238 6.858410 5.762373 5.267127 11 12 13 14 15 11 C 0.000000 12 H 1.091686 0.000000 13 H 1.093107 1.769540 0.000000 14 H 1.093742 1.776589 1.778075 0.000000 15 C 3.054067 4.121169 3.032074 3.056457 0.000000 16 H 4.120242 5.172996 4.111727 4.073089 1.090308 17 H 2.861126 3.927850 2.958329 2.481951 1.095182 18 H 3.145503 4.190120 2.733842 3.327367 1.101075 19 H 2.665032 2.414703 3.686509 2.979909 4.501675 20 H 3.480591 3.744104 4.374422 3.699016 3.880139 21 H 2.950852 2.724818 3.358338 3.920758 4.574093 22 C 4.208107 4.742284 5.052967 3.495110 4.026402 23 F 5.473979 5.918847 6.359943 4.790052 5.188085 24 F 4.018198 4.717166 4.766271 3.561571 3.132333 25 F 3.586031 3.846660 4.580572 2.960735 4.372128 26 S 4.510684 5.168943 5.093060 3.529220 4.131516 27 O 5.285925 5.716252 5.937407 4.238561 5.497147 28 O 5.568123 6.362083 6.032188 4.678257 4.356748 29 O 3.411009 4.169767 3.802716 2.407795 3.262689 16 17 18 19 20 16 H 0.000000 17 H 1.810969 0.000000 18 H 1.769564 1.767580 0.000000 19 H 5.279393 4.435605 5.051845 0.000000 20 H 4.329237 4.044564 4.672466 1.831137 0.000000 21 H 5.359323 4.984234 4.674831 2.518005 3.113503 22 C 4.330547 3.387902 5.008517 3.799338 3.305194 23 F 5.322448 4.619306 6.221679 4.624849 3.960577 24 F 3.268291 2.808182 4.204281 3.694139 2.660119 25 F 4.931257 3.778501 5.230587 2.766176 2.856494 26 S 4.448264 3.161003 4.924875 5.042858 4.847065 27 O 5.895377 4.494653 6.229146 5.579882 5.691899 28 O 4.316081 3.519719 5.191780 6.128256 5.552971 29 O 3.839341 2.185106 3.830091 4.664278 4.723482 21 22 23 24 25 21 H 0.000000 22 C 5.797417 0.000000 23 F 6.769878 1.332832 0.000000 24 F 5.247701 1.344208 2.162139 0.000000 25 F 5.036393 1.337944 2.163394 2.166545 0.000000 26 S 6.810244 1.845413 2.638967 2.643317 2.636306 27 O 7.615903 2.607548 2.972573 3.780082 2.995439 28 O 7.724356 2.610193 3.006989 2.968015 3.774785 29 O 6.038979 2.607126 3.774367 2.999123 2.955345 26 27 28 29 26 S 0.000000 27 O 1.467401 0.000000 28 O 1.467917 2.483784 0.000000 29 O 1.475746 2.476728 2.478848 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9021056 0.2958891 0.2850465 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1442.5372501082 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1442.5134698057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -1273.82459389 A.U. after 10 cycles Convg = 0.3737D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.89D+01 2.07D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.55D+00 4.05D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.57D-01 4.24D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.62D-03 8.85D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.32D-05 9.06D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.88D-07 6.22D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 76 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.08D-09 5.64D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.59D-12 3.44D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.68D-14 2.20D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.38D-16 1.72D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 616 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 147.06 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 0.000008074 0.000003559 0.000006220 2 6 -0.000002769 0.000016901 0.000002594 3 6 -0.000010136 0.000018110 0.000004344 4 6 -0.000003522 0.000000391 0.000001505 5 6 -0.000006175 -0.000001924 -0.000000073 6 6 -0.000001272 -0.000004910 -0.000000905 7 1 -0.000003738 -0.000007818 0.000000208 8 1 -0.000007108 -0.000004416 0.000002398 9 1 -0.000000843 -0.000006073 0.000004141 10 1 0.000000950 0.000003407 0.000005236 11 6 -0.000049454 0.000070401 0.000046053 12 1 -0.000016009 0.000050825 -0.000035991 13 1 -0.000028018 -0.000093391 -0.000008807 14 1 0.000071234 -0.000093613 -0.000042536 15 6 0.000000848 0.000012750 0.000007188 16 1 0.000002950 0.000002665 0.000006139 17 1 0.000016566 -0.000002090 -0.000011956 18 1 -0.000012654 -0.000014539 -0.000004800 19 1 0.000003335 0.000011511 0.000003621 20 1 0.000035171 -0.000012062 0.000018449 21 1 -0.000004053 -0.000001237 -0.000001591 22 6 0.000003202 -0.000053549 -0.000016716 23 9 0.000068610 0.000068748 0.000035302 24 9 -0.000071966 -0.000026599 0.000021624 25 9 -0.000005072 0.000092902 -0.000045929 26 16 0.000008367 0.000009498 0.000013027 27 8 0.000012236 -0.000002736 -0.000007087 28 8 0.000013247 -0.000007196 0.000016508 29 8 -0.000022002 -0.000029516 -0.000018165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093613 RMS 0.000029701 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: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13588 NET REACTION COORDINATE UP TO THIS POINT = 9.56067 # 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 0.888301 0.622808 -0.579754 2 6 0 0.980001 0.024016 0.682446 3 6 0 0.909291 -1.564520 0.596098 4 6 0 2.226375 -0.977600 0.563696 5 6 0 2.830662 -0.788916 -0.815075 6 6 0 1.757539 -0.019874 -1.604255 7 1 0 3.742212 -0.192387 -0.750168 8 1 0 3.081659 -1.750056 -1.268802 9 1 0 2.177720 0.741078 -2.266927 10 1 0 1.123885 -0.648525 -2.246753 11 6 0 0.489023 0.674794 1.947333 12 1 0 0.767501 0.073680 2.814925 13 1 0 0.929527 1.668065 2.065296 14 1 0 -0.599876 0.772843 1.922120 15 6 0 0.120023 1.843379 -0.849968 16 1 0 -0.025618 2.002493 -1.918739 17 1 0 -0.828521 1.850290 -0.302652 18 1 0 0.722947 2.680933 -0.466119 19 1 0 0.522280 -1.956198 1.529270 20 1 0 0.466782 -1.981723 -0.300937 21 1 0 2.856296 -1.015059 1.445376 22 6 0 -2.690158 -0.970388 -0.228030 23 9 0 -3.466756 -1.905235 -0.775152 24 9 0 -1.715937 -0.681160 -1.107607 25 9 0 -2.114564 -1.490737 0.862101 26 16 0 -3.661162 0.538961 0.201408 27 8 0 -4.682777 0.030260 1.123847 28 8 0 -4.156871 1.005390 -1.099241 29 8 0 -2.649787 1.413386 0.826261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400040 0.000000 3 C 2.483440 1.592452 0.000000 4 C 2.378913 1.603367 1.442302 0.000000 5 C 2.412697 2.515626 2.506918 1.517160 0.000000 6 C 1.489368 2.415677 2.819045 2.416000 1.538123 7 H 2.972943 3.119138 3.423540 2.154196 1.091322 8 H 3.303950 3.372190 2.869052 2.164774 1.092089 9 H 2.126768 3.263053 3.888652 3.311895 2.207960 10 H 2.109662 3.008858 2.994479 3.036841 2.232152 11 C 2.558964 1.504829 2.648960 2.768258 3.905972 12 H 3.440928 2.143616 2.761702 2.881239 4.263520 13 H 2.844389 2.148888 3.550853 3.306987 4.236462 14 H 2.914885 2.143256 3.082075 3.591248 4.658317 15 C 1.467331 2.529415 3.785212 3.793822 3.778592 16 H 2.128769 3.419328 4.463412 4.484965 4.143473 17 H 2.128609 2.752535 3.935565 4.252048 4.540661 18 H 2.067881 2.905940 4.380286 4.087258 4.074811 19 H 3.351601 2.201788 1.083512 2.189505 3.491007 20 H 2.653112 2.292036 1.083765 2.202731 2.697232 21 H 3.264470 2.276450 2.194085 1.084234 2.271880 22 C 3.932856 3.909971 3.740082 4.979877 5.554908 23 F 5.039416 5.061645 4.598500 5.921551 6.395721 24 F 2.959902 3.312046 3.251886 4.292197 4.557275 25 F 3.945025 3.450085 3.036429 4.381337 5.268846 26 S 4.616802 4.694354 5.046727 6.090510 6.703751 27 O 5.855790 5.679958 5.838927 7.004708 7.802706 28 O 5.086256 5.524940 5.928289 6.887920 7.219827 29 O 3.888439 3.889266 4.646282 5.437160 6.130207 6 7 8 9 10 6 C 0.000000 7 H 2.167522 0.000000 8 H 2.204393 1.769646 0.000000 9 H 1.093039 2.370559 2.831802 0.000000 10 H 1.099784 3.050159 2.450028 1.744125 0.000000 11 C 3.834772 4.314134 4.790113 4.540494 4.443488 12 H 4.529689 4.650762 5.035689 5.315954 5.125347 13 H 4.123148 4.393099 5.237503 4.602766 4.898789 14 H 4.315220 5.189077 5.486411 5.026347 4.729814 15 C 2.592705 4.156267 4.675412 2.730743 3.027926 16 H 2.714501 4.514377 4.915201 2.562636 2.908066 17 H 3.446649 5.026370 5.402355 3.758486 3.719609 18 H 3.108070 4.177633 5.083452 3.020318 3.796934 19 H 3.885125 4.321439 3.797647 4.942358 4.041076 20 H 2.685804 3.759253 2.797859 3.769095 2.448551 21 H 3.390857 2.506402 2.820953 4.162413 4.094804 22 C 4.751787 6.500254 5.916498 5.548194 4.327327 23 F 5.615627 7.409703 6.568829 6.410030 4.981859 24 F 3.570574 5.491635 4.917870 4.304342 3.059953 25 F 4.820741 6.211840 5.622164 5.761556 4.567478 26 S 5.738906 7.500021 7.270952 6.342403 5.504570 27 O 6.994478 8.633767 8.317497 7.685638 6.748260 28 O 6.023824 7.997002 7.747099 6.446736 5.651424 29 O 5.233179 6.776524 6.873581 5.772750 5.285404 11 12 13 14 15 11 C 0.000000 12 H 1.091606 0.000000 13 H 1.092953 1.769255 0.000000 14 H 1.093596 1.776415 1.777919 0.000000 15 C 3.053956 4.120984 3.030643 3.057577 0.000000 16 H 4.119970 5.172711 4.110557 4.073574 1.090321 17 H 2.860096 3.927203 2.954846 2.482495 1.095143 18 H 3.147072 4.191063 2.734344 3.330818 1.101070 19 H 2.664208 2.415253 3.686253 2.976782 4.501042 20 H 3.480273 3.744825 4.374260 3.696942 3.879831 21 H 2.951533 2.724717 3.360937 3.920333 4.574546 22 C 4.188797 4.722823 5.032186 3.468613 4.025073 23 F 5.451300 5.893529 6.337501 4.760922 5.188708 24 F 4.004138 4.703563 4.752331 3.541040 3.132160 25 F 3.556111 3.816703 4.548868 2.922621 4.363588 26 S 4.504525 5.163334 5.081671 3.519520 4.135730 27 O 5.276464 5.706764 5.921713 4.225961 5.500022 28 O 5.565540 6.359105 6.027012 4.672784 4.365339 29 O 3.413861 4.174620 3.796255 2.411086 3.265959 16 17 18 19 20 16 H 0.000000 17 H 1.810954 0.000000 18 H 1.769389 1.767411 0.000000 19 H 5.278276 4.435082 5.052211 0.000000 20 H 4.328247 4.045014 4.672609 1.831226 0.000000 21 H 5.359881 4.984346 4.676041 2.518018 3.113491 22 C 4.335469 3.380457 5.003810 3.792055 3.315778 23 F 5.331000 4.613839 6.219490 4.607099 3.962758 24 F 3.273700 2.800661 4.202777 3.686253 2.665791 25 F 4.929445 3.764708 5.217132 2.759477 2.873513 26 S 4.455797 3.161885 4.924840 5.048784 4.862728 27 O 5.902217 4.494741 6.227030 5.585964 5.709294 28 O 4.328169 3.525099 5.198164 6.129806 5.562221 29 O 3.842959 2.186856 3.827826 4.680847 4.744507 21 22 23 24 25 21 H 0.000000 22 C 5.793569 0.000000 23 F 6.760484 1.332811 0.000000 24 F 5.247336 1.344028 2.162002 0.000000 25 F 5.027518 1.338080 2.163522 2.166580 0.000000 26 S 6.814668 1.845374 2.639234 2.643126 2.635935 27 O 7.617985 2.607566 2.971707 3.779899 2.996274 28 O 7.729282 2.610355 3.008825 2.966931 3.774722 29 O 6.049595 2.606826 3.774282 2.999840 2.953249 26 27 28 29 26 S 0.000000 27 O 1.467435 0.000000 28 O 1.467982 2.483863 0.000000 29 O 1.475784 2.476821 2.478976 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9045091 0.2953373 0.2845304 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1442.3661929470 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1442.3424026549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00601 SCF Done: E(RwB97XD) = -1273.82459936 A.U. after 10 cycles Convg = 0.3620D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.89D+01 2.08D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.58D+00 4.05D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.55D-01 4.27D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.67D-03 8.89D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.35D-05 9.06D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.90D-07 6.12D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 76 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.10D-09 5.57D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.67D-12 3.39D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.71D-14 2.18D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.40D-16 1.66D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 616 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 147.07 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 0.000004138 -0.000004263 -0.000004935 2 6 0.000000179 0.000005195 -0.000000687 3 6 -0.000001313 0.000001532 -0.000002834 4 6 -0.000001530 -0.000002576 0.000001607 5 6 -0.000004658 0.000004377 0.000004265 6 6 0.000001340 -0.000006291 0.000004785 7 1 -0.000003154 -0.000001957 0.000004726 8 1 0.000000896 0.000003035 0.000004383 9 1 0.000001976 -0.000002292 0.000008582 10 1 0.000009945 0.000011443 0.000011562 11 6 -0.000009073 0.000013137 -0.000007084 12 1 -0.000008320 -0.000004198 -0.000004300 13 1 -0.000002498 -0.000008291 -0.000004039 14 1 -0.000012431 -0.000039363 -0.000016632 15 6 -0.000001023 -0.000001242 -0.000007790 16 1 0.000001968 -0.000000612 0.000002931 17 1 0.000004480 0.000031301 0.000017589 18 1 -0.000002220 -0.000002413 -0.000002512 19 1 0.000007842 0.000004342 -0.000006971 20 1 0.000015292 -0.000002401 0.000008669 21 1 -0.000005979 -0.000001145 -0.000008875 22 6 0.000002135 -0.000039670 0.000000572 23 9 0.000047306 0.000060356 0.000055022 24 9 -0.000037874 -0.000046860 0.000020739 25 9 -0.000011059 0.000057284 -0.000063079 26 16 -0.000013008 0.000032315 -0.000039369 27 8 0.000018245 0.000020015 -0.000023489 28 8 0.000032221 -0.000040981 0.000094508 29 8 -0.000033823 -0.000039777 -0.000047343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094508 RMS 0.000023436 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: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.13591 NET REACTION COORDINATE UP TO THIS POINT = 9.69657 # 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 0.888915 0.620565 -0.581617 2 6 0 0.975888 0.018756 0.679244 3 6 0 0.913389 -1.569763 0.591128 4 6 0 2.228017 -0.977797 0.563434 5 6 0 2.835697 -0.785480 -0.813304 6 6 0 1.762900 -0.018260 -1.604570 7 1 0 3.745645 -0.186925 -0.745221 8 1 0 3.090165 -1.745586 -1.267347 9 1 0 2.183049 0.744334 -2.265290 10 1 0 1.132582 -0.647940 -2.249334 11 6 0 0.474440 0.663982 1.942968 12 1 0 0.758882 0.066534 2.811214 13 1 0 0.901813 1.662919 2.061909 14 1 0 -0.615917 0.747003 1.914786 15 6 0 0.121693 1.841927 -0.851909 16 1 0 -0.026030 1.998871 -1.920789 17 1 0 -0.825426 1.853227 -0.302479 18 1 0 0.728453 2.678963 -0.472854 19 1 0 0.525552 -1.964063 1.522825 20 1 0 0.475567 -1.988129 -0.307693 21 1 0 2.855215 -1.012886 1.447140 22 6 0 -2.685747 -0.962380 -0.216534 23 9 0 -3.459108 -1.909824 -0.746406 24 9 0 -1.718747 -0.678389 -1.105517 25 9 0 -2.099904 -1.463952 0.877387 26 16 0 -3.664280 0.545734 0.199773 27 8 0 -4.683431 0.039865 1.126493 28 8 0 -4.162324 0.998727 -1.104676 29 8 0 -2.656946 1.429967 0.817240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399825 0.000000 3 C 2.484646 1.592187 0.000000 4 C 2.378886 1.604480 1.442026 0.000000 5 C 2.412593 2.516622 2.506552 1.517125 0.000000 6 C 1.489423 2.415898 2.819560 2.416048 1.538058 7 H 2.973165 3.121370 3.423411 2.154355 1.091287 8 H 3.303694 3.372281 2.867612 2.164383 1.092114 9 H 2.127171 3.264044 3.889242 3.312014 2.207836 10 H 2.109445 3.007591 2.994333 3.036518 2.231972 11 C 2.558750 1.504914 2.647596 2.770124 3.908134 12 H 3.440227 2.143518 2.762267 2.881233 4.263358 13 H 2.841636 2.149540 3.551557 3.313250 4.242807 14 H 2.917625 2.142605 3.075427 3.590133 4.658822 15 C 1.467451 2.529434 3.787977 3.793500 3.777642 16 H 2.128434 3.418313 4.464009 4.484712 4.143502 17 H 2.129868 2.752053 3.941937 4.253001 4.541755 18 H 2.067506 2.909512 4.383826 4.085888 4.069244 19 H 3.352761 2.201363 1.083489 2.188959 3.490463 20 H 2.655404 2.291713 1.083789 2.202434 2.696706 21 H 3.263488 2.277239 2.193982 1.084225 2.271938 22 C 3.926475 3.895204 3.738316 4.975306 5.556417 23 F 5.033421 5.041933 4.585125 5.909970 6.394779 24 F 2.960009 3.306425 3.255962 4.295578 4.565066 25 F 3.925168 3.420261 3.028709 4.366443 5.261077 26 S 4.620363 4.694546 5.058017 6.096931 6.711793 27 O 5.857123 5.677004 5.848240 7.008623 7.809052 28 O 5.092309 5.526657 5.935971 6.893888 7.227765 29 O 3.896802 3.899750 4.668704 5.452029 6.142965 6 7 8 9 10 6 C 0.000000 7 H 2.167535 0.000000 8 H 2.204316 1.769660 0.000000 9 H 1.092989 2.370561 2.831687 0.000000 10 H 1.099780 3.050080 2.449746 1.744179 0.000000 11 C 3.835441 4.318701 4.791049 4.542603 4.441811 12 H 4.529281 4.651152 5.035207 5.315878 5.124380 13 H 4.124427 4.403325 5.243160 4.605433 4.896951 14 H 4.316279 5.193369 5.483978 5.030632 4.726840 15 C 2.592365 4.154593 4.674897 2.729752 3.028883 16 H 2.714605 4.514996 4.915141 2.563703 2.907909 17 H 3.449251 5.025229 5.405023 3.759414 3.725570 18 H 3.102559 4.170245 5.077946 3.011888 3.793084 19 H 3.885586 4.321024 3.796054 4.942926 4.041020 20 H 2.686912 3.758879 2.795690 3.770150 2.449029 21 H 3.390482 2.506296 2.821434 4.161942 4.094455 22 C 4.754836 6.499510 5.922733 5.551166 4.337140 23 F 5.619949 7.407891 6.572011 6.417593 4.993472 24 F 3.578644 5.498266 4.928563 4.311987 3.072349 25 F 4.813667 6.199524 5.622812 5.752968 4.570693 26 S 5.747001 7.505783 7.281834 6.348798 5.516600 27 O 7.001233 8.637364 8.327490 7.690840 6.759829 28 O 6.032614 8.004433 7.756050 6.455657 5.661960 29 O 5.243812 6.785926 6.889044 5.779069 5.299255 11 12 13 14 15 11 C 0.000000 12 H 1.091651 0.000000 13 H 1.093009 1.769275 0.000000 14 H 1.093876 1.776708 1.778778 0.000000 15 C 3.053412 4.120255 3.021749 3.065540 0.000000 16 H 4.118375 5.171253 4.103125 4.077595 1.090393 17 H 2.854118 3.923950 2.934263 2.486743 1.095005 18 H 3.156084 4.196524 2.736315 3.352705 1.101122 19 H 2.661908 2.416136 3.686079 2.967568 4.504223 20 H 3.478386 3.745596 4.373425 3.689404 3.884678 21 H 2.953950 2.724052 3.369518 3.919778 4.572497 22 C 4.158760 4.700147 4.995405 3.427639 4.018652 23 F 5.415719 5.861236 6.298313 4.714277 5.187380 24 F 3.988144 4.694074 4.730924 3.517131 3.131060 25 F 3.505826 3.775543 4.493408 2.857750 4.342212 26 S 4.492406 5.158838 5.056170 3.503469 4.137602 27 O 5.259257 5.697172 5.891032 4.203108 5.500066 28 O 5.558756 6.357786 6.009483 4.664495 4.373520 29 O 3.414612 4.183630 3.777331 2.415957 3.267508 16 17 18 19 20 16 H 0.000000 17 H 1.810848 0.000000 18 H 1.768696 1.767883 0.000000 19 H 5.278973 4.441686 5.057825 0.000000 20 H 4.330109 4.055690 4.676855 1.831358 0.000000 21 H 5.358656 4.982257 4.673247 2.517498 3.113400 22 C 4.329848 3.375769 4.998184 3.786974 3.324812 23 F 5.333207 4.614532 6.218317 4.585833 3.959832 24 F 3.270732 2.802137 4.202484 3.687548 2.677117 25 F 4.911404 3.744336 5.194854 2.749494 2.883094 26 S 4.454802 3.165578 4.929422 5.060062 4.880196 27 O 5.900425 4.496048 6.229867 5.595204 5.725811 28 O 4.333042 3.536746 5.209807 6.136616 5.573735 29 O 3.839554 2.188010 3.832135 4.705909 4.770901 21 22 23 24 25 21 H 0.000000 22 C 5.785553 0.000000 23 F 6.744392 1.332855 0.000000 24 F 5.248721 1.343886 2.162001 0.000000 25 F 5.008122 1.338451 2.164011 2.166633 0.000000 26 S 6.818287 1.845331 2.639529 2.643361 2.635388 27 O 7.618549 2.607481 2.967828 3.779829 2.999688 28 O 7.733318 2.610559 3.013726 2.963746 3.774512 29 O 6.062032 2.606309 3.773945 3.003727 2.947657 26 27 28 29 26 S 0.000000 27 O 1.467440 0.000000 28 O 1.467937 2.483764 0.000000 29 O 1.475756 2.476825 2.479090 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9075879 0.2952654 0.2845093 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 309 basis functions, 563 primitive gaussians, 309 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1442.7642330195 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Nuclear repulsion after empirical dispersion term = 1442.7403936779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 309 RedAO= T NBF= 309 NBsUse= 309 1.00D-06 NBFU= 309 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 4639 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Error on total polarization charges = 0.00600 SCF Done: E(RwB97XD) = -1273.82459920 A.U. after 10 cycles Convg = 0.5178D-08 -V/T = 2.0068 Range of M.O.s used for correlation: 1 309 NBasis= 309 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 309 NOA= 67 NOB= 67 NVA= 242 NVB= 242 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=5. 87 vectors produced by pass 0 Test12= 1.80D-14 1.11D-09 XBig12= 4.89D+01 2.08D+00. AX will form 87 AO Fock derivatives at one time. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 1 Test12= 1.80D-14 1.11D-09 XBig12= 5.59D+00 4.05D-01. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 2 Test12= 1.80D-14 1.11D-09 XBig12= 1.55D-01 4.31D-02. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 3 Test12= 1.80D-14 1.11D-09 XBig12= 2.67D-03 8.93D-03. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 4 Test12= 1.80D-14 1.11D-09 XBig12= 3.37D-05 8.78D-04. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 87 vectors produced by pass 5 Test12= 1.80D-14 1.11D-09 XBig12= 1.91D-07 5.97D-05. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 76 vectors produced by pass 6 Test12= 1.80D-14 1.11D-09 XBig12= 1.11D-09 5.49D-06. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 13 vectors produced by pass 7 Test12= 1.80D-14 1.11D-09 XBig12= 5.74D-12 3.36D-07. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 3 vectors produced by pass 8 Test12= 1.80D-14 1.11D-09 XBig12= 2.73D-14 2.17D-08. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F 2 vectors produced by pass 9 Test12= 1.80D-14 1.11D-09 XBig12= 1.40D-16 1.63D-09. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Inverted reduced A of dimension 616 with in-core refinement. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F Isotropic polarizability for W= 0.000000 147.09 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 0.000000700 -0.000003995 -0.000001347 2 6 -0.000033277 -0.000008751 -0.000007592 3 6 -0.000000717 0.000000094 -0.000010759 4 6 -0.000005082 0.000002323 0.000004225 5 6 0.000009482 0.000012321 0.000006604 6 6 0.000007948 0.000005648 0.000002056 7 1 0.000002456 0.000013753 0.000011799 8 1 0.000018545 0.000017332 0.000005569 9 1 0.000008286 0.000009772 0.000006257 10 1 0.000019697 0.000007216 -0.000000770 11 6 -0.000067214 -0.000031866 -0.000025953 12 1 -0.000026951 -0.000003154 -0.000015896 13 1 -0.000083523 -0.000065631 -0.000014933 14 1 0.000243482 0.000134310 0.000067721 15 6 0.000002590 0.000004839 0.000002184 16 1 -0.000003308 -0.000006303 -0.000000178 17 1 0.000008717 0.000000292 -0.000003408 18 1 -0.000000887 -0.000010822 -0.000012708 19 1 0.000017441 -0.000015374 -0.000013564 20 1 0.000051808 -0.000014800 0.000007627 21 1 -0.000005256 0.000005218 -0.000000214 22 6 0.000015151 -0.000089796 0.000035755 23 9 0.000121382 0.000102587 0.000118960 24 9 -0.000070580 -0.000028715 0.000051391 25 9 -0.000190303 -0.000037350 -0.000187075 26 16 -0.000004875 0.000049178 -0.000027146 27 8 0.000005886 0.000017689 -0.000010947 28 8 0.000025893 -0.000046985 0.000067663 29 8 -0.000067493 -0.000019032 -0.000055322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243482 RMS 0.000054392 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= -0.0006621085 Current lowest Hessian eigenvalue = 0.0000019834 Pt 88 Step number 1 out of a maximum of 40 Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.14822 NET REACTION COORDINATE UP TO THIS POINT = 9.84480 # 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 -1273.792093 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03251 -9.84480 2 -0.03251 -9.69657 3 -0.03250 -9.56067 4 -0.03250 -9.42478 5 -0.03250 -9.28035 6 -0.03250 -9.13308 7 -0.03249 -8.98662 8 -0.03248 -8.83800 9 -0.03246 -8.68995 10 -0.03244 -8.54053 11 -0.03241 -8.39152 12 -0.03236 -8.24217 13 -0.03230 -8.09251 14 -0.03221 -7.94278 15 -0.03210 -7.79293 16 -0.03198 -7.64305 17 -0.03183 -7.49316 18 -0.03168 -7.34326 19 -0.03152 -7.19336 20 -0.03136 -7.04346 21 -0.03120 -6.89357 22 -0.03103 -6.74367 23 -0.03087 -6.59378 24 -0.03070 -6.44389 25 -0.03054 -6.29402 26 -0.03038 -6.14414 27 -0.03021 -5.99428 28 -0.03005 -5.84442 29 -0.02988 -5.69459 30 -0.02970 -5.54481 31 -0.02951 -5.39503 32 -0.02932 -5.24527 33 -0.02912 -5.09546 34 -0.02890 -4.94565 35 -0.02867 -4.79587 36 -0.02841 -4.64604 37 -0.02813 -4.49621 38 -0.02781 -4.34637 39 -0.02746 -4.19658 40 -0.02706 -4.04684 41 -0.02659 -3.89712 42 -0.02602 -3.74731 43 -0.02532 -3.59745 44 -0.02448 -3.44757 45 -0.02348 -3.29767 46 -0.02231 -3.14775 47 -0.02100 -2.99782 48 -0.01954 -2.84788 49 -0.01795 -2.69793 50 -0.01628 -2.54798 51 -0.01456 -2.39802 52 -0.01282 -2.24806 53 -0.01111 -2.09810 54 -0.00948 -1.94814 55 -0.00794 -1.79818 56 -0.00653 -1.64823 57 -0.00526 -1.49828 58 -0.00413 -1.34833 59 -0.00314 -1.19839 60 -0.00231 -1.04846 61 -0.00163 -0.89855 62 -0.00109 -0.74866 63 -0.00066 -0.59881 64 -0.00036 -0.44903 65 -0.00015 -0.29935 66 -0.00004 -0.15000 67 0.00000 0.00000 68 -0.00003 0.15000 69 -0.00013 0.29925 70 -0.00028 0.44888 71 -0.00046 0.59862 72 -0.00067 0.74840 73 -0.00089 0.89821 74 -0.00111 1.04803 75 -0.00132 1.19785 76 -0.00150 1.34764 77 -0.00166 1.49739 78 -0.00179 1.64712 79 -0.00190 1.79684 80 -0.00197 1.94649 81 -0.00203 2.09607 82 -0.00207 2.24558 83 -0.00209 2.39518 84 -0.00211 2.54481 85 -0.00212 2.69429 86 -0.00214 2.84251 87 -0.00215 2.99203 88 -0.00216 3.14004 89 -0.00216 3.28951 -------------------------------------------------------------------------- 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 0.888915 0.620565 -0.581617 2 6 0 0.975888 0.018756 0.679244 3 6 0 0.913389 -1.569763 0.591128 4 6 0 2.228017 -0.977797 0.563434 5 6 0 2.835697 -0.785480 -0.813304 6 6 0 1.762900 -0.018260 -1.604570 7 1 0 3.745645 -0.186925 -0.745221 8 1 0 3.090165 -1.745586 -1.267347 9 1 0 2.183049 0.744334 -2.265290 10 1 0 1.132582 -0.647940 -2.249334 11 6 0 0.474440 0.663982 1.942968 12 1 0 0.758882 0.066534 2.811214 13 1 0 0.901813 1.662919 2.061909 14 1 0 -0.615917 0.747003 1.914786 15 6 0 0.121693 1.841927 -0.851909 16 1 0 -0.026030 1.998871 -1.920789 17 1 0 -0.825426 1.853227 -0.302479 18 1 0 0.728453 2.678963 -0.472854 19 1 0 0.525552 -1.964063 1.522825 20 1 0 0.475567 -1.988129 -0.307693 21 1 0 2.855215 -1.012886 1.447140 22 6 0 -2.685747 -0.962380 -0.216534 23 9 0 -3.459108 -1.909824 -0.746406 24 9 0 -1.718747 -0.678389 -1.105517 25 9 0 -2.099904 -1.463952 0.877387 26 16 0 -3.664280 0.545734 0.199773 27 8 0 -4.683431 0.039865 1.126493 28 8 0 -4.162324 0.998727 -1.104676 29 8 0 -2.656946 1.429967 0.817240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399825 0.000000 3 C 2.484646 1.592187 0.000000 4 C 2.378886 1.604480 1.442026 0.000000 5 C 2.412593 2.516622 2.506552 1.517125 0.000000 6 C 1.489423 2.415898 2.819560 2.416048 1.538058 7 H 2.973165 3.121370 3.423411 2.154355 1.091287 8 H 3.303694 3.372281 2.867612 2.164383 1.092114 9 H 2.127171 3.264044 3.889242 3.312014 2.207836 10 H 2.109445 3.007591 2.994333 3.036518 2.231972 11 C 2.558750 1.504914 2.647596 2.770124 3.908134 12 H 3.440227 2.143518 2.762267 2.881233 4.263358 13 H 2.841636 2.149540 3.551557 3.313250 4.242807 14 H 2.917625 2.142605 3.075427 3.590133 4.658822 15 C 1.467451 2.529434 3.787977 3.793500 3.777642 16 H 2.128434 3.418313 4.464009 4.484712 4.143502 17 H 2.129868 2.752053 3.941937 4.253001 4.541755 18 H 2.067506 2.909512 4.383826 4.085888 4.069244 19 H 3.352761 2.201363 1.083489 2.188959 3.490463 20 H 2.655404 2.291713 1.083789 2.202434 2.696706 21 H 3.263488 2.277239 2.193982 1.084225 2.271938 22 C 3.926475 3.895204 3.738316 4.975306 5.556417 23 F 5.033421 5.041933 4.585125 5.909970 6.394779 24 F 2.960009 3.306425 3.255962 4.295578 4.565066 25 F 3.925168 3.420261 3.028709 4.366443 5.261077 26 S 4.620363 4.694546 5.058017 6.096931 6.711793 27 O 5.857123 5.677004 5.848240 7.008623 7.809052 28 O 5.092309 5.526657 5.935971 6.893888 7.227765 29 O 3.896802 3.899750 4.668704 5.452029 6.142965 6 7 8 9 10 6 C 0.000000 7 H 2.167535 0.000000 8 H 2.204316 1.769660 0.000000 9 H 1.092989 2.370561 2.831687 0.000000 10 H 1.099780 3.050080 2.449746 1.744179 0.000000 11 C 3.835441 4.318701 4.791049 4.542603 4.441811 12 H 4.529281 4.651152 5.035207 5.315878 5.124380 13 H 4.124427 4.403325 5.243160 4.605433 4.896951 14 H 4.316279 5.193369 5.483978 5.030632 4.726840 15 C 2.592365 4.154593 4.674897 2.729752 3.028883 16 H 2.714605 4.514996 4.915141 2.563703 2.907909 17 H 3.449251 5.025229 5.405023 3.759414 3.725570 18 H 3.102559 4.170245 5.077946 3.011888 3.793084 19 H 3.885586 4.321024 3.796054 4.942926 4.041020 20 H 2.686912 3.758879 2.795690 3.770150 2.449029 21 H 3.390482 2.506296 2.821434 4.161942 4.094455 22 C 4.754836 6.499510 5.922733 5.551166 4.337140 23 F 5.619949 7.407891 6.572011 6.417593 4.993472 24 F 3.578644 5.498266 4.928563 4.311987 3.072349 25 F 4.813667 6.199524 5.622812 5.752968 4.570693 26 S 5.747001 7.505783 7.281834 6.348798 5.516600 27 O 7.001233 8.637364 8.327490 7.690840 6.759829 28 O 6.032614 8.004433 7.756050 6.455657 5.661960 29 O 5.243812 6.785926 6.889044 5.779069 5.299255 11 12 13 14 15 11 C 0.000000 12 H 1.091651 0.000000 13 H 1.093009 1.769275 0.000000 14 H 1.093876 1.776708 1.778778 0.000000 15 C 3.053412 4.120255 3.021749 3.065540 0.000000 16 H 4.118375 5.171253 4.103125 4.077595 1.090393 17 H 2.854118 3.923950 2.934263 2.486743 1.095005 18 H 3.156084 4.196524 2.736315 3.352705 1.101122 19 H 2.661908 2.416136 3.686079 2.967568 4.504223 20 H 3.478386 3.745596 4.373425 3.689404 3.884678 21 H 2.953950 2.724052 3.369518 3.919778 4.572497 22 C 4.158760 4.700147 4.995405 3.427639 4.018652 23 F 5.415719 5.861236 6.298313 4.714277 5.187380 24 F 3.988144 4.694074 4.730924 3.517131 3.131060 25 F 3.505826 3.775543 4.493408 2.857750 4.342212 26 S 4.492406 5.158838 5.056170 3.503469 4.137602 27 O 5.259257 5.697172 5.891032 4.203108 5.500066 28 O 5.558756 6.357786 6.009483 4.664495 4.373520 29 O 3.414612 4.183630 3.777331 2.415957 3.267508 16 17 18 19 20 16 H 0.000000 17 H 1.810848 0.000000 18 H 1.768696 1.767883 0.000000 19 H 5.278973 4.441686 5.057825 0.000000 20 H 4.330109 4.055690 4.676855 1.831358 0.000000 21 H 5.358656 4.982257 4.673247 2.517498 3.113400 22 C 4.329848 3.375769 4.998184 3.786974 3.324812 23 F 5.333207 4.614532 6.218317 4.585833 3.959832 24 F 3.270732 2.802137 4.202484 3.687548 2.677117 25 F 4.911404 3.744336 5.194854 2.749494 2.883094 26 S 4.454802 3.165578 4.929422 5.060062 4.880196 27 O 5.900425 4.496048 6.229867 5.595204 5.725811 28 O 4.333042 3.536746 5.209807 6.136616 5.573735 29 O 3.839554 2.188010 3.832135 4.705909 4.770901 21 22 23 24 25 21 H 0.000000 22 C 5.785553 0.000000 23 F 6.744392 1.332855 0.000000 24 F 5.248721 1.343886 2.162001 0.000000 25 F 5.008122 1.338451 2.164011 2.166633 0.000000 26 S 6.818287 1.845331 2.639529 2.643361 2.635388 27 O 7.618549 2.607481 2.967828 3.779829 2.999688 28 O 7.733318 2.610559 3.013726 2.963746 3.774512 29 O 6.062032 2.606309 3.773945 3.003727 2.947657 26 27 28 29 26 S 0.000000 27 O 1.467440 0.000000 28 O 1.467937 2.483764 0.000000 29 O 1.475756 2.476825 2.479090 0.000000 Symmetry turned off by external request. Stoichiometry C9H13F3O3S Framework group C1[X(C9H13F3O3S)] Deg. of freedom 81 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9075879 0.2952654 0.2845093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.26903 -24.87412 -24.87194 -24.86953 -19.25067 Alpha occ. eigenvalues -- -19.24722 -19.24719 -10.55294 -10.41376 -10.36483 Alpha occ. eigenvalues -- -10.35973 -10.35575 -10.33743 -10.32625 -10.32048 Alpha occ. eigenvalues -- -10.30815 -8.24868 -6.19839 -6.19826 -6.19812 Alpha occ. eigenvalues -- -1.42919 -1.33868 -1.33821 -1.21906 -1.08010 Alpha occ. eigenvalues -- -1.08005 -1.04915 -0.93285 -0.89577 -0.83104 Alpha occ. eigenvalues -- -0.82867 -0.79547 -0.75869 -0.73412 -0.69698 Alpha occ. eigenvalues -- -0.69241 -0.69009 -0.63394 -0.63073 -0.61896 Alpha occ. eigenvalues -- -0.58768 -0.57067 -0.56711 -0.56478 -0.54726 Alpha occ. eigenvalues -- -0.54553 -0.54119 -0.53767 -0.53224 -0.52517 Alpha occ. eigenvalues -- -0.52374 -0.51541 -0.50878 -0.50097 -0.49508 Alpha occ. eigenvalues -- -0.49166 -0.47217 -0.45925 -0.45495 -0.42189 Alpha occ. eigenvalues -- -0.42115 -0.41486 -0.39318 -0.38533 -0.37952 Alpha occ. eigenvalues -- -0.37438 -0.33927 Alpha virt. eigenvalues -- -0.04446 0.14490 0.15569 0.16603 0.17445 Alpha virt. eigenvalues -- 0.18406 0.18944 0.19199 0.19509 0.20010 Alpha virt. eigenvalues -- 0.20908 0.21737 0.23000 0.24116 0.24723 Alpha virt. eigenvalues -- 0.25745 0.26189 0.26628 0.27784 0.28423 Alpha virt. eigenvalues -- 0.29936 0.30291 0.31096 0.32571 0.33605 Alpha virt. eigenvalues -- 0.34012 0.34713 0.35284 0.39707 0.40513 Alpha virt. eigenvalues -- 0.44145 0.44678 0.49670 0.50209 0.53040 Alpha virt. eigenvalues -- 0.55030 0.56645 0.57271 0.58925 0.60018 Alpha virt. eigenvalues -- 0.61422 0.61621 0.62320 0.64220 0.65575 Alpha virt. eigenvalues -- 0.66328 0.68563 0.71472 0.72373 0.73096 Alpha virt. eigenvalues -- 0.74878 0.76573 0.78804 0.80526 0.81480 Alpha virt. eigenvalues -- 0.83321 0.83800 0.84361 0.85817 0.86926 Alpha virt. eigenvalues -- 0.88575 0.88961 0.89537 0.90236 0.91644 Alpha virt. eigenvalues -- 0.91757 0.92600 0.94180 0.95288 0.95879 Alpha virt. eigenvalues -- 0.98239 0.98720 0.99264 1.01383 1.02148 Alpha virt. eigenvalues -- 1.03205 1.05526 1.06319 1.08285 1.08931 Alpha virt. eigenvalues -- 1.09755 1.10534 1.12381 1.13553 1.14565 Alpha virt. eigenvalues -- 1.17393 1.19612 1.22665 1.24025 1.25997 Alpha virt. eigenvalues -- 1.26181 1.28364 1.29082 1.30234 1.32172 Alpha virt. eigenvalues -- 1.33011 1.34506 1.38139 1.39589 1.42715 Alpha virt. eigenvalues -- 1.43562 1.44985 1.45849 1.47388 1.49661 Alpha virt. eigenvalues -- 1.50563 1.53426 1.55769 1.57223 1.58198 Alpha virt. eigenvalues -- 1.58508 1.64154 1.64871 1.69728 1.71272 Alpha virt. eigenvalues -- 1.72839 1.74049 1.74999 1.76794 1.79296 Alpha virt. eigenvalues -- 1.80078 1.83019 1.84550 1.85250 1.86438 Alpha virt. eigenvalues -- 1.86665 1.87119 1.87391 1.88374 1.88850 Alpha virt. eigenvalues -- 1.90409 1.91020 1.91422 1.91938 1.94681 Alpha virt. eigenvalues -- 1.95231 1.95492 1.97302 1.98038 2.00966 Alpha virt. eigenvalues -- 2.01291 2.03883 2.04655 2.05724 2.06162 Alpha virt. eigenvalues -- 2.07899 2.08135 2.08446 2.09012 2.10651 Alpha virt. eigenvalues -- 2.11880 2.13133 2.14769 2.15669 2.17106 Alpha virt. eigenvalues -- 2.18313 2.18528 2.19537 2.21609 2.23070 Alpha virt. eigenvalues -- 2.24017 2.24846 2.25562 2.26506 2.29128 Alpha virt. eigenvalues -- 2.30270 2.34656 2.35800 2.36321 2.36928 Alpha virt. eigenvalues -- 2.37713 2.39450 2.41212 2.42000 2.44705 Alpha virt. eigenvalues -- 2.45148 2.45832 2.48146 2.50631 2.51721 Alpha virt. eigenvalues -- 2.55243 2.58267 2.58898 2.60442 2.61910 Alpha virt. eigenvalues -- 2.64123 2.66390 2.71861 2.74901 2.75708 Alpha virt. eigenvalues -- 2.76227 2.76259 2.79285 2.79432 2.82119 Alpha virt. eigenvalues -- 2.82905 2.84020 2.84861 2.86329 2.90912 Alpha virt. eigenvalues -- 2.92742 2.93649 2.94326 2.95487 2.98890 Alpha virt. eigenvalues -- 2.99961 3.01502 3.05054 3.10615 3.13244 Alpha virt. eigenvalues -- 3.16792 3.18281 3.21081 3.28338 3.31311 Alpha virt. eigenvalues -- 3.32949 3.38500 3.42756 3.46114 3.49905 Alpha virt. eigenvalues -- 3.50679 3.52570 3.54842 3.55522 3.58636 Alpha virt. eigenvalues -- 3.67006 3.90789 3.93276 4.03313 4.16500 Alpha virt. eigenvalues -- 4.28151 4.40539 4.46334 4.47307 4.58611 Alpha virt. eigenvalues -- 4.61457 4.62167 4.76665 4.77064 4.82212 Alpha virt. eigenvalues -- 4.85574 5.33973 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.800808 0.503156 -0.022525 -0.039522 -0.062786 0.362528 2 C 0.503156 5.162570 0.180415 0.205102 -0.041703 -0.072952 3 C -0.022525 0.180415 5.118224 0.248499 -0.048773 0.001792 4 C -0.039522 0.205102 0.248499 5.130892 0.375936 -0.062039 5 C -0.062786 -0.041703 -0.048773 0.375936 4.945975 0.330583 6 C 0.362528 -0.072952 0.001792 -0.062039 0.330583 5.132713 7 H -0.000013 -0.001076 0.004859 -0.034951 0.401321 -0.032431 8 H 0.003801 0.004416 -0.006540 -0.033315 0.391986 -0.030264 9 H -0.031509 0.004062 0.000459 0.002077 -0.028823 0.395198 10 H -0.021902 -0.003584 -0.000947 0.002234 -0.023208 0.367007 11 C -0.047524 0.362707 -0.026211 -0.032579 0.002213 0.005326 12 H 0.005185 -0.026475 -0.004321 -0.003195 0.000025 -0.000130 13 H -0.008778 -0.034436 0.003398 -0.000834 0.000000 0.000040 14 H -0.005991 -0.025787 -0.002813 0.003372 -0.000088 -0.000158 15 C 0.373445 -0.061235 0.001091 0.004343 0.004544 -0.050471 16 H -0.028785 0.005038 -0.000171 -0.000045 0.000176 -0.005463 17 H -0.024321 -0.007367 -0.000316 0.000200 -0.000142 0.003054 18 H -0.019605 -0.004990 0.000291 -0.000656 -0.000161 0.000638 19 H 0.002107 -0.018579 0.400046 -0.025686 0.002103 -0.000306 20 H -0.008897 -0.022251 0.396524 -0.027928 -0.004963 0.000677 21 H 0.001573 -0.017037 -0.027699 0.399721 -0.021240 0.004116 22 C 0.000257 0.000368 0.000486 0.000027 -0.000001 -0.000011 23 F 0.000003 0.000000 -0.000002 0.000000 0.000000 0.000000 24 F 0.005720 -0.001547 -0.000879 0.000109 0.000010 -0.001519 25 F -0.000421 0.000409 0.005438 0.000338 -0.000002 -0.000003 26 S -0.000054 -0.000040 -0.000036 -0.000003 0.000000 0.000000 27 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 29 O 0.000411 0.000163 -0.000035 -0.000002 0.000000 0.000003 7 8 9 10 11 12 1 C -0.000013 0.003801 -0.031509 -0.021902 -0.047524 0.005185 2 C -0.001076 0.004416 0.004062 -0.003584 0.362707 -0.026475 3 C 0.004859 -0.006540 0.000459 -0.000947 -0.026211 -0.004321 4 C -0.034951 -0.033315 0.002077 0.002234 -0.032579 -0.003195 5 C 0.401321 0.391986 -0.028823 -0.023208 0.002213 0.000025 6 C -0.032431 -0.030264 0.395198 0.367007 0.005326 -0.000130 7 H 0.514086 -0.022978 -0.005651 0.002681 -0.000014 0.000004 8 H -0.022978 0.517510 0.000845 -0.003448 -0.000069 -0.000002 9 H -0.005651 0.000845 0.470796 -0.016949 -0.000087 0.000002 10 H 0.002681 -0.003448 -0.016949 0.476988 -0.000121 0.000001 11 C -0.000014 -0.000069 -0.000087 -0.000121 4.997612 0.386779 12 H 0.000004 -0.000002 0.000002 0.000001 0.386779 0.529310 13 H -0.000023 -0.000001 0.000013 -0.000010 0.392931 -0.025015 14 H 0.000000 0.000003 -0.000003 0.000015 0.370240 -0.021499 15 C -0.000175 -0.000087 -0.002869 0.000467 -0.005097 0.000028 16 H 0.000001 0.000000 0.001532 0.000386 0.000114 -0.000003 17 H -0.000002 0.000003 0.000113 -0.000229 0.001225 0.000018 18 H 0.000038 -0.000003 -0.000107 0.000114 0.000567 0.000004 19 H -0.000072 0.000048 -0.000003 0.000084 -0.004207 0.002251 20 H 0.000114 0.001630 -0.000120 0.002251 0.001276 -0.000003 21 H -0.004274 0.000568 -0.000039 -0.000148 -0.000714 0.000802 22 C 0.000000 0.000000 0.000000 0.000002 -0.000305 0.000000 23 F 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000000 24 F 0.000000 0.000000 0.000000 0.001367 -0.000210 -0.000001 25 F 0.000000 0.000000 0.000000 0.000001 -0.000761 -0.000067 26 S 0.000000 0.000000 0.000000 0.000001 -0.000034 0.000014 27 O 0.000000 0.000000 0.000000 0.000000 0.000004 0.000000 28 O 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 29 O 0.000000 0.000000 0.000000 0.000000 -0.006532 0.000073 13 14 15 16 17 18 1 C -0.008778 -0.005991 0.373445 -0.028785 -0.024321 -0.019605 2 C -0.034436 -0.025787 -0.061235 0.005038 -0.007367 -0.004990 3 C 0.003398 -0.002813 0.001091 -0.000171 -0.000316 0.000291 4 C -0.000834 0.003372 0.004343 -0.000045 0.000200 -0.000656 5 C 0.000000 -0.000088 0.004544 0.000176 -0.000142 -0.000161 6 C 0.000040 -0.000158 -0.050471 -0.005463 0.003054 0.000638 7 H -0.000023 0.000000 -0.000175 0.000001 -0.000002 0.000038 8 H -0.000001 0.000003 -0.000087 0.000000 0.000003 -0.000003 9 H 0.000013 -0.000003 -0.002869 0.001532 0.000113 -0.000107 10 H -0.000010 0.000015 0.000467 0.000386 -0.000229 0.000114 11 C 0.392931 0.370240 -0.005097 0.000114 0.001225 0.000567 12 H -0.025015 -0.021499 0.000028 -0.000003 0.000018 0.000004 13 H 0.532442 -0.023808 0.001587 -0.000012 -0.000647 0.001779 14 H -0.023808 0.507358 0.001238 0.000031 0.000773 -0.000391 15 C 0.001587 0.001238 5.092059 0.387291 0.362855 0.362681 16 H -0.000012 0.000031 0.387291 0.494005 -0.020744 -0.019539 17 H -0.000647 0.000773 0.362855 -0.020744 0.459753 -0.014721 18 H 0.001779 -0.000391 0.362681 -0.019539 -0.014721 0.478819 19 H 0.000133 0.000075 -0.000025 0.000002 -0.000006 -0.000001 20 H -0.000079 0.000202 0.000201 -0.000006 0.000053 -0.000019 21 H 0.000257 -0.000003 -0.000058 0.000000 -0.000001 0.000011 22 C 0.000006 0.000477 -0.000287 -0.000017 0.000490 0.000005 23 F 0.000000 0.000007 0.000001 0.000000 0.000004 0.000000 24 F 0.000000 0.000098 0.001881 -0.000133 0.000865 0.000078 25 F 0.000015 0.003087 0.000036 0.000000 -0.000074 0.000000 26 S -0.000010 0.000118 -0.000373 0.000133 0.000462 0.000008 27 O 0.000000 -0.000091 -0.000005 0.000000 0.000044 0.000000 28 O 0.000000 0.000023 0.000053 0.000009 -0.000419 0.000000 29 O 0.000048 0.017090 -0.013195 0.000043 0.029723 0.000138 19 20 21 22 23 24 1 C 0.002107 -0.008897 0.001573 0.000257 0.000003 0.005720 2 C -0.018579 -0.022251 -0.017037 0.000368 0.000000 -0.001547 3 C 0.400046 0.396524 -0.027699 0.000486 -0.000002 -0.000879 4 C -0.025686 -0.027928 0.399721 0.000027 0.000000 0.000109 5 C 0.002103 -0.004963 -0.021240 -0.000001 0.000000 0.000010 6 C -0.000306 0.000677 0.004116 -0.000011 0.000000 -0.001519 7 H -0.000072 0.000114 -0.004274 0.000000 0.000000 0.000000 8 H 0.000048 0.001630 0.000568 0.000000 0.000000 0.000000 9 H -0.000003 -0.000120 -0.000039 0.000000 0.000000 0.000000 10 H 0.000084 0.002251 -0.000148 0.000002 0.000001 0.001367 11 C -0.004207 0.001276 -0.000714 -0.000305 -0.000001 -0.000210 12 H 0.002251 -0.000003 0.000802 0.000000 0.000000 -0.000001 13 H 0.000133 -0.000079 0.000257 0.000006 0.000000 0.000000 14 H 0.000075 0.000202 -0.000003 0.000477 0.000007 0.000098 15 C -0.000025 0.000201 -0.000058 -0.000287 0.000001 0.001881 16 H 0.000002 -0.000006 0.000000 -0.000017 0.000000 -0.000133 17 H -0.000006 0.000053 -0.000001 0.000490 0.000004 0.000865 18 H -0.000001 -0.000019 0.000011 0.000005 0.000000 0.000078 19 H 0.449846 -0.018583 -0.002448 -0.000014 0.000003 -0.000005 20 H -0.018583 0.480380 0.001310 0.000611 -0.000033 0.004527 21 H -0.002448 0.001310 0.459773 0.000000 0.000000 -0.000001 22 C -0.000014 0.000611 0.000000 4.879983 0.205264 0.184655 23 F 0.000003 -0.000033 0.000000 0.205264 9.108564 -0.033726 24 F -0.000005 0.004527 -0.000001 0.184655 -0.033726 9.128613 25 F 0.000846 -0.000124 0.000000 0.188829 -0.033456 -0.032631 26 S 0.000006 -0.000045 0.000000 0.090860 0.008616 0.009724 27 O 0.000000 0.000000 0.000000 -0.045285 -0.000119 0.000409 28 O 0.000000 0.000000 0.000000 -0.045689 -0.000112 -0.000084 29 O 0.000000 -0.000008 0.000000 -0.040389 0.000449 -0.000255 25 26 27 28 29 1 C -0.000421 -0.000054 0.000000 0.000000 0.000411 2 C 0.000409 -0.000040 0.000000 0.000001 0.000163 3 C 0.005438 -0.000036 0.000000 0.000000 -0.000035 4 C 0.000338 -0.000003 0.000000 0.000000 -0.000002 5 C -0.000002 0.000000 0.000000 0.000000 0.000000 6 C -0.000003 0.000000 0.000000 0.000000 0.000003 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000001 0.000001 0.000000 0.000000 0.000000 11 C -0.000761 -0.000034 0.000004 -0.000003 -0.006532 12 H -0.000067 0.000014 0.000000 0.000000 0.000073 13 H 0.000015 -0.000010 0.000000 0.000000 0.000048 14 H 0.003087 0.000118 -0.000091 0.000023 0.017090 15 C 0.000036 -0.000373 -0.000005 0.000053 -0.013195 16 H 0.000000 0.000133 0.000000 0.000009 0.000043 17 H -0.000074 0.000462 0.000044 -0.000419 0.029723 18 H 0.000000 0.000008 0.000000 0.000000 0.000138 19 H 0.000846 0.000006 0.000000 0.000000 0.000000 20 H -0.000124 -0.000045 0.000000 0.000000 -0.000008 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.188829 0.090860 -0.045285 -0.045689 -0.040389 23 F -0.033456 0.008616 -0.000119 -0.000112 0.000449 24 F -0.032631 0.009724 0.000409 -0.000084 -0.000255 25 F 9.116469 0.010746 -0.000206 0.000416 -0.000322 26 S 0.010746 13.487494 0.450926 0.451055 0.383058 27 O -0.000206 0.450926 8.306808 -0.054880 -0.054446 28 O 0.000416 0.451055 -0.054880 8.309294 -0.054131 29 O -0.000322 0.383058 -0.054446 -0.054131 8.347827 Mulliken atomic charges: 1 1 C 0.263636 2 C -0.089350 3 C -0.220252 4 C -0.112093 5 C -0.222982 6 C -0.347927 7 H 0.178555 8 H 0.175900 9 H 0.211062 10 H 0.216945 11 C -0.396526 12 H 0.156215 13 H 0.161005 14 H 0.176426 15 C -0.459926 16 H 0.186157 17 H 0.209354 18 H 0.215021 19 H 0.212385 20 H 0.193303 21 H 0.205529 22 C 0.579679 23 F -0.255462 24 F -0.267065 25 F -0.258563 26 S 1.107375 27 O -0.603160 28 O -0.605532 29 O -0.609711 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263636 2 C -0.089350 3 C 0.185436 4 C 0.093436 5 C 0.131473 6 C 0.080080 11 C 0.097120 15 C 0.150607 22 C 0.579679 23 F -0.255462 24 F -0.267065 25 F -0.258563 26 S 1.107375 27 O -0.603160 28 O -0.605532 29 O -0.609711 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.895172 2 C -0.684172 3 C 0.245353 4 C 0.288824 5 C 0.049693 6 C -0.164952 7 H 0.008697 8 H 0.014130 9 H 0.077379 10 H 0.081742 11 C 0.049608 12 H 0.017835 13 H -0.005037 14 H 0.071743 15 C -0.301088 16 H 0.053314 17 H 0.181125 18 H 0.088389 19 H 0.070343 20 H 0.033589 21 H 0.035782 22 C 1.676143 23 F -0.650566 24 F -0.698963 25 F -0.660006 26 S 2.538167 27 O -1.074671 28 O -1.060901 29 O -1.176672 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.895172 2 C -0.684172 3 C 0.349285 4 C 0.324606 5 C 0.072519 6 C -0.005832 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.134149 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.021740 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 C 1.676143 23 F -0.650566 24 F -0.698963 25 F -0.660006 26 S 2.538167 27 O -1.074671 28 O -1.060901 29 O -1.176672 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4791.3985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 22.0904 Y= -2.9843 Z= -2.0866 Tot= 22.3885 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.9357 YY= -94.5810 ZZ= -95.0298 XY= 9.3534 XZ= 2.0648 YZ= -2.3541 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7535 YY= 20.6011 ZZ= 20.1524 XY= 9.3534 XZ= 2.0648 YZ= -2.3541 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 646.2777 YYY= 8.7705 ZZZ= -8.2064 XYY= 128.0854 XXY= -38.1359 XXZ= -21.5142 XZZ= 143.9765 YZZ= -2.6572 YYZ= -4.4725 XYZ= -6.2351 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5506.7808 YYYY= -762.0437 ZZZZ= -656.8490 XXXY= 219.8559 XXXZ= 147.5636 YYYX= 125.7114 YYYZ= -4.7694 ZZZX= 80.9289 ZZZY= -8.8347 XXYY= -879.1317 XXZZ= -914.7126 YYZZ= -236.8540 XXYZ= 24.0638 YYXZ= 17.9430 ZZXY= 48.3219 N-N= 1.442740393678D+03 E-N=-5.887660730063D+03 KE= 1.265276059712D+03 Exact polarizability: 144.719 -9.643 148.526 -2.101 -11.738 148.034 Approx polarizability: 126.880 -2.549 132.751 0.407 -9.720 135.669 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000700 -0.000003995 -0.000001347 2 6 -0.000033277 -0.000008751 -0.000007592 3 6 -0.000000717 0.000000094 -0.000010759 4 6 -0.000005082 0.000002323 0.000004225 5 6 0.000009482 0.000012321 0.000006604 6 6 0.000007948 0.000005648 0.000002056 7 1 0.000002456 0.000013753 0.000011799 8 1 0.000018545 0.000017332 0.000005569 9 1 0.000008286 0.000009772 0.000006257 10 1 0.000019697 0.000007216 -0.000000770 11 6 -0.000067214 -0.000031866 -0.000025953 12 1 -0.000026951 -0.000003154 -0.000015896 13 1 -0.000083523 -0.000065631 -0.000014933 14 1 0.000243482 0.000134310 0.000067721 15 6 0.000002590 0.000004839 0.000002184 16 1 -0.000003308 -0.000006303 -0.000000178 17 1 0.000008717 0.000000292 -0.000003408 18 1 -0.000000887 -0.000010822 -0.000012708 19 1 0.000017441 -0.000015374 -0.000013564 20 1 0.000051808 -0.000014800 0.000007627 21 1 -0.000005256 0.000005218 -0.000000214 22 6 0.000015151 -0.000089796 0.000035755 23 9 0.000121382 0.000102587 0.000118960 24 9 -0.000070580 -0.000028715 0.000051391 25 9 -0.000190303 -0.000037350 -0.000187075 26 16 -0.000004875 0.000049178 -0.000027146 27 8 0.000005886 0.000017689 -0.000010947 28 8 0.000025893 -0.000046985 0.000067663 29 8 -0.000067493 -0.000019032 -0.000055322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243482 RMS 0.000054392 This type of calculation cannot be archived. Money is a good servant but a bad master. -- French Proverb Job cpu time: 10 days 3 hours 9 minutes 15.2 seconds. File lengths (MBytes): RWF= 440 Int= 0 D2E= 0 Chk= 25 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 12:21:51 2012.