Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66204/Gau-7258.inp -scrdir=/home/scan-user-1/run/66204/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 7259. 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 19-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2955706.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31+g(d,p) geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- [S(CH3)3] FREQ -------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.98091 -1.32029 0.26516 H 0.92541 -1.24419 1.35262 H 0.57891 -2.27381 -0.08297 H 2.00949 -1.21158 -0.08431 C -1.63419 -0.18896 0.26502 H -1.54078 -0.17942 1.3525 H -2.25834 0.63653 -0.08278 H -2.05509 -1.13369 -0.08471 C 0.65325 1.50963 0.26484 H 0.61625 1.42412 1.35254 H 1.67977 1.63842 -0.08399 H 0.04453 2.34605 -0.08417 S 0.00001 -0.0003 -0.5203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 estimate D2E/DX2 ! ! R2 R(1,3) 1.0918 estimate D2E/DX2 ! ! R3 R(1,4) 1.0918 estimate D2E/DX2 ! ! R4 R(1,13) 1.8225 estimate D2E/DX2 ! ! R5 R(5,6) 1.0915 estimate D2E/DX2 ! ! R6 R(5,7) 1.0918 estimate D2E/DX2 ! ! R7 R(5,8) 1.0918 estimate D2E/DX2 ! ! R8 R(5,13) 1.8229 estimate D2E/DX2 ! ! R9 R(9,10) 1.0917 estimate D2E/DX2 ! ! R10 R(9,11) 1.0918 estimate D2E/DX2 ! ! R11 R(9,12) 1.0918 estimate D2E/DX2 ! ! R12 R(9,13) 1.8229 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.0902 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.0918 estimate D2E/DX2 ! ! A3 A(2,1,13) 110.5799 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.3775 estimate D2E/DX2 ! ! A5 A(3,1,13) 107.2752 estimate D2E/DX2 ! ! A6 A(4,1,13) 107.2776 estimate D2E/DX2 ! ! A7 A(6,5,7) 111.0818 estimate D2E/DX2 ! ! A8 A(6,5,8) 111.0818 estimate D2E/DX2 ! ! A9 A(6,5,13) 110.5847 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.3797 estimate D2E/DX2 ! ! A11 A(7,5,13) 107.2781 estimate D2E/DX2 ! ! A12 A(8,5,13) 107.2873 estimate D2E/DX2 ! ! A13 A(10,9,11) 111.0656 estimate D2E/DX2 ! ! A14 A(10,9,12) 111.0766 estimate D2E/DX2 ! ! A15 A(10,9,13) 110.6159 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.3736 estimate D2E/DX2 ! ! A17 A(11,9,13) 107.2789 estimate D2E/DX2 ! ! A18 A(12,9,13) 107.283 estimate D2E/DX2 ! ! A19 A(1,13,5) 102.819 estimate D2E/DX2 ! ! A20 A(1,13,9) 102.7927 estimate D2E/DX2 ! ! A21 A(5,13,9) 102.7931 estimate D2E/DX2 ! ! D1 D(2,1,13,5) -53.2984 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 53.2329 estimate D2E/DX2 ! ! D3 D(3,1,13,5) 67.9865 estimate D2E/DX2 ! ! D4 D(3,1,13,9) 174.5178 estimate D2E/DX2 ! ! D5 D(4,1,13,5) -174.5867 estimate D2E/DX2 ! ! D6 D(4,1,13,9) -68.0555 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 53.1748 estimate D2E/DX2 ! ! D8 D(6,5,13,9) -53.3561 estimate D2E/DX2 ! ! D9 D(7,5,13,1) 174.4541 estimate D2E/DX2 ! ! D10 D(7,5,13,9) 67.9232 estimate D2E/DX2 ! ! D11 D(8,5,13,1) -68.1102 estimate D2E/DX2 ! ! D12 D(8,5,13,9) -174.6411 estimate D2E/DX2 ! ! D13 D(10,9,13,1) -53.2693 estimate D2E/DX2 ! ! D14 D(10,9,13,5) 53.2818 estimate D2E/DX2 ! ! D15 D(11,9,13,1) 68.0093 estimate D2E/DX2 ! ! D16 D(11,9,13,5) 174.5604 estimate D2E/DX2 ! ! D17 D(12,9,13,1) -174.5638 estimate D2E/DX2 ! ! D18 D(12,9,13,5) -68.0127 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980905 -1.320287 0.265157 2 1 0 0.925407 -1.244189 1.352617 3 1 0 0.578912 -2.273809 -0.082969 4 1 0 2.009495 -1.211576 -0.084313 5 6 0 -1.634194 -0.188962 0.265023 6 1 0 -1.540783 -0.179424 1.352501 7 1 0 -2.258342 0.636533 -0.082777 8 1 0 -2.055088 -1.133685 -0.084709 9 6 0 0.653250 1.509633 0.264836 10 1 0 0.616247 1.424119 1.352538 11 1 0 1.679772 1.638417 -0.083985 12 1 0 0.044531 2.346047 -0.084165 13 16 0 0.000005 -0.000296 -0.520302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091531 0.000000 3 H 1.091785 1.800301 0.000000 4 H 1.091762 1.800299 1.781827 0.000000 5 C 2.849323 2.974546 3.060314 3.800558 0.000000 6 H 2.973684 2.686227 3.307587 3.966642 1.091524 7 H 3.800385 3.966576 4.064493 4.650800 1.091773 8 H 3.061777 3.310811 2.870164 4.065329 1.091772 9 C 2.848825 2.973360 3.800122 3.060439 2.849145 10 H 2.974414 2.686159 3.966957 3.309467 2.974761 11 H 3.060105 3.307916 4.064161 2.869003 3.800459 12 H 3.800109 3.966116 4.650660 4.064205 3.060444 13 S 1.822495 2.431350 2.386473 2.386490 1.822892 6 7 8 9 10 6 H 0.000000 7 H 1.800194 0.000000 8 H 1.800193 1.781850 0.000000 9 C 2.974846 3.059494 3.800580 0.000000 10 H 2.687774 3.308124 3.967880 1.091686 0.000000 11 H 3.967368 4.063559 4.651207 1.091792 1.800169 12 H 3.309869 2.868042 4.064103 1.091755 1.800257 13 S 2.431770 2.386862 2.386990 1.822925 2.432333 11 12 13 11 H 0.000000 12 H 1.781784 0.000000 13 S 2.386916 2.386949 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981313 -1.319984 0.265157 2 1 0 0.925792 -1.243903 1.352617 3 1 0 0.579615 -2.273630 -0.082969 4 1 0 2.009869 -1.210955 -0.084313 5 6 0 -1.634135 -0.189467 0.265023 6 1 0 -1.540727 -0.179900 1.352501 7 1 0 -2.258539 0.635835 -0.082777 8 1 0 -2.054737 -1.134320 -0.084709 9 6 0 0.652783 1.509835 0.264836 10 1 0 0.615807 1.424309 1.352538 11 1 0 1.679266 1.638936 -0.083985 12 1 0 0.043806 2.346061 -0.084165 13 16 0 0.000005 -0.000296 -0.520302 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9057590 5.9040292 3.6627253 Standard basis: 6-31+G(d,p) (6D, 7F) There are 125 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 125 basis functions, 215 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.8984150384 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=32380475. SCF Done: E(RB3LYP) = -517.684512340 A.U. after 10 cycles Convg = 0.5470D-08 -V/T = 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.17089 -10.41937 -10.41937 -10.41936 -8.22791 Alpha occ. eigenvalues -- -6.19064 -6.19064 -6.18455 -1.07020 -0.92218 Alpha occ. eigenvalues -- -0.92212 -0.81330 -0.66966 -0.66332 -0.66330 Alpha occ. eigenvalues -- -0.62337 -0.62333 -0.60378 -0.58195 -0.58188 Alpha occ. eigenvalues -- -0.51612 Alpha virt. eigenvalues -- -0.18274 -0.18265 -0.15854 -0.14483 -0.11157 Alpha virt. eigenvalues -- -0.10860 -0.10858 -0.08330 -0.08329 -0.06374 Alpha virt. eigenvalues -- -0.06373 -0.05146 -0.04139 -0.04137 -0.03873 Alpha virt. eigenvalues -- -0.02907 -0.02901 -0.02503 0.01434 0.01790 Alpha virt. eigenvalues -- 0.01795 0.04845 0.06310 0.06315 0.08556 Alpha virt. eigenvalues -- 0.15193 0.15195 0.18909 0.27130 0.27134 Alpha virt. eigenvalues -- 0.30580 0.33132 0.33136 0.38120 0.46144 Alpha virt. eigenvalues -- 0.47349 0.47350 0.57901 0.58010 0.58019 Alpha virt. eigenvalues -- 0.59435 0.60934 0.61904 0.61907 0.72937 Alpha virt. eigenvalues -- 0.72947 0.76395 0.77862 0.77945 0.77956 Alpha virt. eigenvalues -- 0.79962 0.79966 0.91024 0.93810 0.93818 Alpha virt. eigenvalues -- 1.11319 1.12333 1.12345 1.22287 1.24259 Alpha virt. eigenvalues -- 1.24264 1.33201 1.33212 1.44653 1.78252 Alpha virt. eigenvalues -- 1.82099 1.82103 1.82470 1.83660 1.87019 Alpha virt. eigenvalues -- 1.87030 1.90102 1.90107 1.91887 1.94981 Alpha virt. eigenvalues -- 1.95005 2.15256 2.15568 2.15583 2.16465 Alpha virt. eigenvalues -- 2.17449 2.17456 2.38803 2.42606 2.42624 Alpha virt. eigenvalues -- 2.59756 2.59758 2.62643 2.64065 2.64651 Alpha virt. eigenvalues -- 2.64655 3.01747 3.03751 3.03762 3.19279 Alpha virt. eigenvalues -- 3.21872 3.21881 3.22991 3.23297 3.23302 Alpha virt. eigenvalues -- 3.73492 4.21370 4.25200 4.25203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451421 0.365695 0.394521 0.394526 0.039365 -0.011986 2 H 0.365695 0.467353 -0.019175 -0.019174 -0.012015 0.003179 3 H 0.394521 -0.019175 0.443126 -0.014347 0.002100 -0.000257 4 H 0.394526 -0.019174 -0.014347 0.443088 0.011188 0.000000 5 C 0.039365 -0.012015 0.002100 0.011188 5.451449 0.365674 6 H -0.011986 0.003179 -0.000257 0.000000 0.365674 0.467347 7 H 0.011202 0.000000 0.000014 -0.000054 0.394511 -0.019182 8 H 0.002049 -0.000254 0.001345 0.000013 0.394487 -0.019187 9 C 0.039329 -0.011984 0.011188 0.002083 0.039430 -0.011993 10 H -0.011996 0.003178 0.000000 -0.000255 -0.011958 0.003166 11 H 0.002090 -0.000257 0.000014 0.001348 0.011185 0.000000 12 H 0.011191 0.000000 -0.000054 0.000014 0.002074 -0.000255 13 S -0.058986 -0.001790 -0.055898 -0.055883 -0.059019 -0.001762 7 8 9 10 11 12 1 C 0.011202 0.002049 0.039329 -0.011996 0.002090 0.011191 2 H 0.000000 -0.000254 -0.011984 0.003178 -0.000257 0.000000 3 H 0.000014 0.001345 0.011188 0.000000 0.000014 -0.000054 4 H -0.000054 0.000013 0.002083 -0.000255 0.001348 0.000014 5 C 0.394511 0.394487 0.039430 -0.011958 0.011185 0.002074 6 H -0.019182 -0.019187 -0.011993 0.003166 0.000000 -0.000255 7 H 0.443146 -0.014346 0.002111 -0.000256 0.000014 0.001350 8 H -0.014346 0.443069 0.011165 0.000000 -0.000054 0.000014 9 C 0.002111 0.011165 5.451541 0.365727 0.394497 0.394463 10 H -0.000256 0.000000 0.365727 0.467315 -0.019197 -0.019181 11 H 0.000014 -0.000054 0.394497 -0.019197 0.443145 -0.014346 12 H 0.001350 0.000014 0.394463 -0.019181 -0.014346 0.443128 13 S -0.055908 -0.055779 -0.058856 -0.001831 -0.055864 -0.055819 13 1 C -0.058986 2 H -0.001790 3 H -0.055898 4 H -0.055883 5 C -0.059019 6 H -0.001762 7 H -0.055908 8 H -0.055779 9 C -0.058856 10 H -0.001831 11 H -0.055864 12 H -0.055819 13 S 15.732182 Mulliken atomic charges: 1 1 C -0.628422 2 H 0.225244 3 H 0.237424 4 H 0.237453 5 C -0.628471 6 H 0.225255 7 H 0.237397 8 H 0.237477 9 C -0.628701 10 H 0.225288 11 H 0.237425 12 H 0.237420 13 S 0.785212 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071699 5 C 0.071657 9 C 0.071432 13 S 0.785212 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 414.6305 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.9250 Tot= 0.9250 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0775 YY= -23.0807 ZZ= -30.8020 XY= 0.0002 XZ= 0.0000 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5759 YY= 2.5727 ZZ= -5.1486 XY= 0.0002 XZ= 0.0000 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8178 YYY= 1.0207 ZZZ= 5.1901 XYY= 2.8116 XXY= -1.0185 XXZ= -0.9391 XZZ= 0.0025 YZZ= 0.0001 YYZ= -0.9383 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -197.4375 YYYY= -197.3880 ZZZZ= -77.6496 XXXY= 0.0028 XXXZ= -2.5044 YYYX= -0.0023 YYYZ= 0.9036 ZZZX= 0.0032 ZZZY= 0.0021 XXYY= -65.7993 XXZZ= -51.2669 YYZZ= -51.2574 XXYZ= -0.8933 YYXZ= 2.4989 ZZXY= 0.0059 N-N= 1.858984150384D+02 E-N=-1.583327483475D+03 KE= 5.150933616870D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011677 -0.000058425 -0.000092303 2 1 0.000012190 -0.000019051 0.000041986 3 1 -0.000005281 -0.000000193 0.000047298 4 1 0.000010037 0.000017468 0.000037402 5 6 0.000043184 -0.000007614 -0.000112758 6 1 0.000009817 0.000007165 0.000051471 7 1 0.000019368 0.000012624 0.000021280 8 1 0.000026796 -0.000011117 0.000023905 9 6 0.000036059 0.000000544 -0.000053144 10 1 -0.000037167 -0.000045792 -0.000053838 11 1 -0.000006922 -0.000028893 0.000017236 12 1 -0.000028643 -0.000008232 0.000017686 13 16 -0.000067761 0.000141516 0.000053780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141516 RMS 0.000044905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111540 RMS 0.000034748 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.04969 0.07211 Eigenvalues --- 0.07214 0.07215 0.07674 0.07674 0.07676 Eigenvalues --- 0.13413 0.13420 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.24391 0.24393 0.24422 0.34606 Eigenvalues --- 0.34607 0.34609 0.34609 0.34610 0.34611 Eigenvalues --- 0.34619 0.34636 0.34637 RFO step: Lambda=-4.74748213D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00112860 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06269 0.00004 0.00000 0.00012 0.00012 2.06281 R2 2.06317 -0.00001 0.00000 -0.00004 -0.00004 2.06314 R3 2.06313 0.00000 0.00000 0.00000 0.00000 2.06313 R4 3.44402 0.00006 0.00000 0.00025 0.00025 3.44427 R5 2.06268 0.00005 0.00000 0.00015 0.00015 2.06283 R6 2.06315 -0.00001 0.00000 -0.00002 -0.00002 2.06313 R7 2.06315 -0.00001 0.00000 -0.00002 -0.00002 2.06313 R8 3.44477 -0.00010 0.00000 -0.00040 -0.00040 3.44437 R9 2.06299 -0.00005 0.00000 -0.00014 -0.00014 2.06285 R10 2.06319 -0.00002 0.00000 -0.00005 -0.00005 2.06314 R11 2.06312 0.00000 0.00000 0.00001 0.00001 2.06313 R12 3.44483 -0.00011 0.00000 -0.00046 -0.00046 3.44437 A1 1.93889 -0.00004 0.00000 -0.00031 -0.00031 1.93858 A2 1.93892 -0.00003 0.00000 -0.00031 -0.00031 1.93861 A3 1.92998 0.00002 0.00000 0.00003 0.00003 1.93002 A4 1.90900 0.00001 0.00000 0.00028 0.00028 1.90928 A5 1.87231 0.00003 0.00000 0.00026 0.00026 1.87257 A6 1.87235 0.00001 0.00000 0.00008 0.00008 1.87243 A7 1.93874 0.00000 0.00000 -0.00010 -0.00010 1.93864 A8 1.93874 0.00000 0.00000 -0.00008 -0.00008 1.93867 A9 1.93007 -0.00001 0.00000 -0.00016 -0.00016 1.92991 A10 1.90904 0.00003 0.00000 0.00036 0.00036 1.90940 A11 1.87236 0.00000 0.00000 0.00001 0.00001 1.87237 A12 1.87252 -0.00001 0.00000 -0.00003 -0.00003 1.87249 A13 1.93846 0.00003 0.00000 0.00015 0.00015 1.93862 A14 1.93865 0.00002 0.00000 -0.00004 -0.00004 1.93861 A15 1.93061 -0.00010 0.00000 -0.00074 -0.00074 1.92988 A16 1.90893 0.00004 0.00000 0.00048 0.00048 1.90941 A17 1.87237 0.00001 0.00000 0.00011 0.00011 1.87248 A18 1.87244 0.00000 0.00000 0.00004 0.00004 1.87249 A19 1.79453 -0.00004 0.00000 -0.00043 -0.00043 1.79410 A20 1.79407 0.00001 0.00000 -0.00005 -0.00005 1.79402 A21 1.79408 -0.00001 0.00000 -0.00022 -0.00022 1.79386 D1 -0.93023 0.00001 0.00000 0.00082 0.00082 -0.92941 D2 0.92909 -0.00001 0.00000 0.00044 0.00044 0.92953 D3 1.18659 -0.00001 0.00000 0.00062 0.00062 1.18721 D4 3.04591 -0.00003 0.00000 0.00025 0.00025 3.04616 D5 -3.04711 0.00003 0.00000 0.00112 0.00112 -3.04599 D6 -1.18779 0.00001 0.00000 0.00075 0.00075 -1.18704 D7 0.92808 0.00000 0.00000 0.00156 0.00156 0.92963 D8 -0.93124 0.00000 0.00000 0.00181 0.00181 -0.92943 D9 3.04480 -0.00001 0.00000 0.00135 0.00135 3.04615 D10 1.18548 -0.00001 0.00000 0.00160 0.00160 1.18708 D11 -1.18875 0.00002 0.00000 0.00177 0.00177 -1.18698 D12 -3.04806 0.00002 0.00000 0.00201 0.00201 -3.04605 D13 -0.92972 0.00001 0.00000 -0.00126 -0.00126 -0.93099 D14 0.92994 -0.00003 0.00000 -0.00180 -0.00180 0.92814 D15 1.18699 0.00000 0.00000 -0.00144 -0.00144 1.18554 D16 3.04665 -0.00004 0.00000 -0.00198 -0.00198 3.04467 D17 -3.04671 0.00004 0.00000 -0.00081 -0.00081 -3.04752 D18 -1.18705 0.00000 0.00000 -0.00135 -0.00135 -1.18840 Item Value Threshold Converged? Maximum Force 0.000112 0.000015 NO RMS Force 0.000035 0.000010 NO Maximum Displacement 0.003323 0.000060 NO RMS Displacement 0.001129 0.000040 NO Predicted change in Energy=-2.373678D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980639 -1.320221 0.264611 2 1 0 0.924702 -1.244645 1.352146 3 1 0 0.578967 -2.273754 -0.083790 4 1 0 2.009448 -1.211116 -0.084088 5 6 0 -1.633799 -0.188754 0.265235 6 1 0 -1.539900 -0.177747 1.352736 7 1 0 -2.258599 0.635941 -0.083250 8 1 0 -2.053969 -1.134329 -0.083023 9 6 0 0.653098 1.509571 0.264749 10 1 0 0.614488 1.423579 1.352283 11 1 0 1.680148 1.637602 -0.082716 12 1 0 0.045053 2.346286 -0.084726 13 16 0 -0.000159 0.000109 -0.520715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091592 0.000000 3 H 1.091764 1.800142 0.000000 4 H 1.091762 1.800158 1.781987 0.000000 5 C 2.848773 2.973586 3.060291 3.800066 0.000000 6 H 2.973613 2.685616 3.308542 3.966130 1.091603 7 H 3.800032 3.966154 4.064248 4.650575 1.091760 8 H 3.060106 3.308227 2.868909 4.064142 1.091760 9 C 2.848686 2.973535 3.800070 3.059985 2.848545 10 H 2.974144 2.686196 3.966590 3.309183 2.972555 11 H 3.059194 3.307095 4.063411 2.867688 3.799855 12 H 3.800083 3.966506 4.650789 4.063737 3.060628 13 S 1.822628 2.431541 2.386786 2.386677 1.822682 6 7 8 9 10 6 H 0.000000 7 H 1.800188 0.000000 8 H 1.800201 1.782058 0.000000 9 C 2.973214 3.059790 3.799917 0.000000 10 H 2.684331 3.306926 3.965307 1.091612 0.000000 11 H 3.965441 4.064118 4.650509 1.091767 1.800183 12 H 3.308945 2.869162 4.064551 1.091762 1.800178 13 S 2.431513 2.386674 2.386768 1.822683 2.431497 11 12 13 11 H 0.000000 12 H 1.782070 0.000000 13 S 2.386767 2.386771 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.619621 -0.286120 0.265099 2 1 0 1.526835 -0.269748 1.352618 3 1 0 1.982678 -1.254996 -0.083351 4 1 0 2.292502 0.499850 -0.083363 5 6 0 -1.057713 -1.259460 0.265052 6 1 0 -0.997248 -1.187104 1.352575 7 1 0 -2.078185 -1.089157 -0.083621 8 1 0 -0.713565 -2.235258 -0.083259 9 6 0 -0.562053 1.545630 0.265023 10 1 0 -0.531274 1.456473 1.352552 11 1 0 0.096550 2.344147 -0.082206 12 1 0 -1.578603 1.736176 -0.084636 13 16 0 0.000074 -0.000043 -0.520522 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9062098 5.9053234 3.6638173 Standard basis: 6-31+G(d,p) (6D, 7F) There are 125 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 125 basis functions, 215 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9119263398 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=32380475. SCF Done: E(RB3LYP) = -517.684510730 A.U. after 11 cycles Convg = 0.5874D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014385 -0.000020141 -0.000028895 2 1 -0.000000426 0.000002504 0.000017808 3 1 -0.000008944 0.000004892 0.000008364 4 1 0.000002382 0.000002714 0.000012652 5 6 0.000005931 -0.000004656 -0.000043174 6 1 -0.000001262 -0.000010108 0.000005066 7 1 -0.000006956 -0.000000446 0.000014672 8 1 -0.000004343 0.000000881 0.000012413 9 6 0.000008987 -0.000011462 -0.000025969 10 1 0.000006834 -0.000001260 -0.000004396 11 1 -0.000004042 0.000005878 0.000009441 12 1 -0.000000583 -0.000002234 0.000010950 13 16 -0.000011962 0.000033437 0.000011068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043174 RMS 0.000013596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025317 RMS 0.000009828 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.61D-06 DEPred=-2.37D-07 R=-6.78D+00 Trust test=-6.78D+00 RLast= 5.98D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00229 0.00230 0.00301 0.04808 0.06460 Eigenvalues --- 0.07215 0.07230 0.07253 0.07674 0.07716 Eigenvalues --- 0.12847 0.13648 0.15562 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17302 0.23468 0.24398 0.24720 0.34109 Eigenvalues --- 0.34607 0.34608 0.34609 0.34609 0.34610 Eigenvalues --- 0.34615 0.34627 0.34745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.60650388D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94458 0.05542 Iteration 1 RMS(Cart)= 0.00078143 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06281 0.00002 -0.00001 0.00008 0.00007 2.06288 R2 2.06314 0.00000 0.00000 -0.00002 -0.00002 2.06312 R3 2.06313 0.00000 0.00000 -0.00001 -0.00001 2.06313 R4 3.44427 0.00002 -0.00001 0.00013 0.00011 3.44438 R5 2.06283 0.00000 -0.00001 0.00005 0.00004 2.06287 R6 2.06313 0.00000 0.00000 -0.00001 -0.00001 2.06312 R7 2.06313 0.00000 0.00000 -0.00001 -0.00001 2.06312 R8 3.44437 0.00000 0.00002 -0.00009 -0.00006 3.44430 R9 2.06285 -0.00001 0.00001 -0.00005 -0.00004 2.06281 R10 2.06314 -0.00001 0.00000 -0.00003 -0.00002 2.06312 R11 2.06313 0.00000 0.00000 -0.00001 -0.00001 2.06312 R12 3.44437 -0.00001 0.00003 -0.00015 -0.00012 3.44425 A1 1.93858 0.00000 0.00002 -0.00013 -0.00011 1.93847 A2 1.93861 -0.00001 0.00002 -0.00014 -0.00012 1.93848 A3 1.93002 -0.00001 0.00000 -0.00006 -0.00007 1.92995 A4 1.90928 0.00001 -0.00002 0.00018 0.00017 1.90945 A5 1.87257 0.00000 -0.00001 0.00005 0.00004 1.87260 A6 1.87243 0.00001 0.00000 0.00012 0.00011 1.87254 A7 1.93864 -0.00001 0.00001 -0.00007 -0.00007 1.93858 A8 1.93867 -0.00001 0.00000 -0.00015 -0.00014 1.93852 A9 1.92991 0.00000 0.00001 -0.00009 -0.00008 1.92983 A10 1.90940 -0.00001 -0.00002 0.00011 0.00009 1.90949 A11 1.87237 0.00002 0.00000 0.00015 0.00015 1.87252 A12 1.87249 0.00001 0.00000 0.00007 0.00007 1.87256 A13 1.93862 -0.00001 -0.00001 -0.00003 -0.00004 1.93858 A14 1.93861 0.00000 0.00000 -0.00004 -0.00004 1.93857 A15 1.92988 0.00000 0.00004 -0.00021 -0.00017 1.92971 A16 1.90941 0.00000 -0.00003 0.00013 0.00011 1.90951 A17 1.87248 0.00001 -0.00001 0.00011 0.00010 1.87258 A18 1.87249 0.00000 0.00000 0.00004 0.00004 1.87253 A19 1.79410 -0.00002 0.00002 -0.00023 -0.00021 1.79389 A20 1.79402 -0.00001 0.00000 -0.00007 -0.00007 1.79395 A21 1.79386 0.00003 0.00001 0.00012 0.00014 1.79400 D1 -0.92941 -0.00001 -0.00005 -0.00015 -0.00019 -0.92961 D2 0.92953 0.00001 -0.00002 -0.00011 -0.00013 0.92940 D3 1.18721 -0.00002 -0.00003 -0.00031 -0.00035 1.18687 D4 3.04616 0.00000 -0.00001 -0.00027 -0.00028 3.04587 D5 -3.04599 0.00000 -0.00006 -0.00001 -0.00007 -3.04606 D6 -1.18704 0.00002 -0.00004 0.00003 -0.00001 -1.18706 D7 0.92963 -0.00001 -0.00009 -0.00097 -0.00105 0.92858 D8 -0.92943 0.00000 -0.00010 -0.00085 -0.00095 -0.93039 D9 3.04615 -0.00001 -0.00007 -0.00101 -0.00109 3.04506 D10 1.18708 0.00000 -0.00009 -0.00090 -0.00099 1.18609 D11 -1.18698 0.00000 -0.00010 -0.00077 -0.00087 -1.18785 D12 -3.04605 0.00001 -0.00011 -0.00066 -0.00077 -3.04682 D13 -0.93099 0.00001 0.00007 0.00135 0.00142 -0.92957 D14 0.92814 0.00000 0.00010 0.00112 0.00122 0.92935 D15 1.18554 0.00001 0.00008 0.00126 0.00134 1.18688 D16 3.04467 -0.00001 0.00011 0.00103 0.00114 3.04581 D17 -3.04752 0.00001 0.00004 0.00149 0.00154 -3.04598 D18 -1.18840 0.00000 0.00007 0.00126 0.00134 -1.18706 Item Value Threshold Converged? Maximum Force 0.000025 0.000015 NO RMS Force 0.000010 0.000010 YES Maximum Displacement 0.002183 0.000060 NO RMS Displacement 0.000781 0.000040 NO Predicted change in Energy=-4.511199D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980534 -1.320148 0.264906 2 1 0 0.924463 -1.244248 1.352451 3 1 0 0.578708 -2.273728 -0.083159 4 1 0 2.009443 -1.211270 -0.083562 5 6 0 -1.633732 -0.188820 0.264940 6 1 0 -1.539730 -0.178778 1.352463 7 1 0 -2.258360 0.636354 -0.082706 8 1 0 -2.054208 -1.134020 -0.083947 9 6 0 0.653203 1.509584 0.264533 10 1 0 0.615644 1.422984 1.352034 11 1 0 1.679869 1.638308 -0.083770 12 1 0 0.044346 2.346141 -0.083886 13 16 0 -0.000063 0.000161 -0.520846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091631 0.000000 3 H 1.091755 1.800097 0.000000 4 H 1.091759 1.800112 1.782083 0.000000 5 C 2.848559 2.973377 3.059886 3.799945 0.000000 6 H 2.972749 2.684674 3.307205 3.965455 1.091624 7 H 3.799891 3.965691 4.064177 4.650576 1.091756 8 H 3.060393 3.308757 2.869003 4.064385 1.091753 9 C 2.848602 2.973338 3.799986 3.060001 2.848622 10 H 2.973174 2.685050 3.965706 3.308006 2.973108 11 H 3.059919 3.307944 4.064059 2.868573 3.799992 12 H 3.799971 3.965926 4.650670 4.064085 3.060008 13 S 1.822689 2.431572 2.386863 2.386818 1.822648 6 7 8 9 10 6 H 0.000000 7 H 1.800161 0.000000 8 H 1.800124 1.782107 0.000000 9 C 2.973738 3.059462 3.800021 0.000000 10 H 2.685382 3.307138 3.965907 1.091590 0.000000 11 H 3.966155 4.063688 4.650713 1.091754 1.800132 12 H 3.308718 2.868070 4.063920 1.091756 1.800131 13 S 2.431436 2.386758 2.386788 1.822618 2.431296 11 12 13 11 H 0.000000 12 H 1.782123 0.000000 13 S 2.386783 2.386741 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.856481 1.403997 0.265170 2 1 0 0.807135 1.323562 1.352715 3 1 0 1.891156 1.388935 -0.082895 4 1 0 0.369841 2.317063 -0.083298 5 6 0 0.787644 -1.443730 0.265203 6 1 0 0.743097 -1.360348 1.352727 7 1 0 0.256793 -2.332139 -0.082443 8 1 0 1.821542 -1.479223 -0.083683 9 6 0 -1.644202 0.039769 0.264797 10 1 0 -1.549836 0.037412 1.352298 11 1 0 -2.148399 0.943316 -0.083506 12 1 0 -2.191518 -0.838285 -0.083623 13 16 0 0.000041 -0.000032 -0.520582 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9059588 5.9057935 3.6639926 Standard basis: 6-31+G(d,p) (6D, 7F) There are 125 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 125 basis functions, 215 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9137003660 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=32380475. SCF Done: E(RB3LYP) = -517.684511422 A.U. after 11 cycles Convg = 0.7700D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010874 0.000002590 0.000003791 2 1 -0.000010071 0.000005395 -0.000011519 3 1 -0.000001481 0.000001207 -0.000006553 4 1 -0.000001898 -0.000003250 -0.000001813 5 6 0.000004462 0.000010717 0.000007775 6 1 -0.000003587 0.000003057 -0.000001529 7 1 -0.000007594 -0.000004459 0.000003083 8 1 -0.000001517 0.000000660 -0.000001644 9 6 -0.000003582 -0.000001975 -0.000004086 10 1 0.000004171 0.000014267 0.000018596 11 1 -0.000000512 0.000002947 -0.000000543 12 1 0.000005004 0.000003654 0.000001508 13 16 0.000005730 -0.000034809 -0.000007067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034809 RMS 0.000008356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024457 RMS 0.000007771 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.92D-07 DEPred=-4.51D-08 R= 1.53D+01 Trust test= 1.53D+01 RLast= 4.10D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00214 0.00230 0.00364 0.04844 0.06291 Eigenvalues --- 0.07223 0.07237 0.07318 0.07676 0.07760 Eigenvalues --- 0.12882 0.14202 0.15523 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16416 Eigenvalues --- 0.17874 0.24295 0.24620 0.25877 0.34288 Eigenvalues --- 0.34607 0.34608 0.34609 0.34610 0.34613 Eigenvalues --- 0.34616 0.34724 0.35456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-6.69880826D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.72751 0.23026 0.04224 Iteration 1 RMS(Cart)= 0.00031541 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06288 -0.00001 -0.00002 0.00001 -0.00002 2.06287 R2 2.06312 0.00000 0.00001 -0.00001 0.00000 2.06312 R3 2.06313 0.00000 0.00000 0.00000 0.00000 2.06312 R4 3.44438 -0.00001 -0.00004 0.00001 -0.00003 3.44435 R5 2.06287 0.00000 -0.00002 0.00001 0.00000 2.06287 R6 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R7 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R8 3.44430 0.00001 0.00003 -0.00001 0.00003 3.44433 R9 2.06281 0.00002 0.00002 0.00002 0.00003 2.06284 R10 2.06312 0.00000 0.00001 -0.00001 0.00000 2.06311 R11 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R12 3.44425 0.00002 0.00005 0.00002 0.00007 3.44432 A1 1.93847 0.00001 0.00004 -0.00003 0.00002 1.93848 A2 1.93848 0.00001 0.00005 0.00000 0.00004 1.93853 A3 1.92995 -0.00002 0.00002 -0.00009 -0.00008 1.92987 A4 1.90945 0.00000 -0.00006 0.00006 0.00001 1.90945 A5 1.87260 -0.00001 -0.00002 -0.00001 -0.00003 1.87257 A6 1.87254 0.00001 -0.00003 0.00008 0.00004 1.87258 A7 1.93858 -0.00001 0.00002 -0.00005 -0.00002 1.93856 A8 1.93852 0.00000 0.00004 -0.00005 -0.00001 1.93851 A9 1.92983 0.00000 0.00003 -0.00001 0.00002 1.92984 A10 1.90949 -0.00001 -0.00004 0.00000 -0.00004 1.90945 A11 1.87252 0.00001 -0.00004 0.00011 0.00007 1.87258 A12 1.87256 0.00000 -0.00002 0.00001 -0.00001 1.87254 A13 1.93858 -0.00001 0.00000 -0.00003 -0.00003 1.93855 A14 1.93857 -0.00001 0.00001 -0.00006 -0.00004 1.93853 A15 1.92971 0.00002 0.00008 0.00004 0.00012 1.92983 A16 1.90951 -0.00001 -0.00005 0.00000 -0.00005 1.90947 A17 1.87258 0.00000 -0.00003 0.00003 0.00000 1.87258 A18 1.87253 0.00000 -0.00001 0.00002 0.00001 1.87254 A19 1.79389 0.00000 0.00007 -0.00005 0.00002 1.79391 A20 1.79395 0.00001 0.00002 0.00001 0.00004 1.79399 A21 1.79400 -0.00001 -0.00003 0.00002 -0.00001 1.79399 D1 -0.92961 0.00001 0.00002 0.00060 0.00062 -0.92899 D2 0.92940 0.00000 0.00002 0.00061 0.00062 0.93002 D3 1.18687 0.00000 0.00007 0.00051 0.00057 1.18744 D4 3.04587 0.00000 0.00007 0.00051 0.00058 3.04645 D5 -3.04606 0.00000 -0.00003 0.00061 0.00059 -3.04548 D6 -1.18706 0.00000 -0.00003 0.00062 0.00059 -1.18647 D7 0.92858 0.00000 0.00022 0.00009 0.00031 0.92889 D8 -0.93039 0.00000 0.00018 0.00009 0.00027 -0.93012 D9 3.04506 0.00001 0.00024 0.00009 0.00033 3.04540 D10 1.18609 0.00000 0.00020 0.00009 0.00029 1.18639 D11 -1.18785 0.00000 0.00016 0.00016 0.00032 -1.18753 D12 -3.04682 0.00000 0.00013 0.00016 0.00028 -3.04654 D13 -0.92957 0.00000 -0.00033 0.00020 -0.00013 -0.92971 D14 0.92935 0.00000 -0.00026 0.00015 -0.00011 0.92925 D15 1.18688 0.00000 -0.00030 0.00020 -0.00010 1.18678 D16 3.04581 0.00000 -0.00023 0.00015 -0.00007 3.04573 D17 -3.04598 -0.00001 -0.00038 0.00023 -0.00016 -3.04614 D18 -1.18706 0.00000 -0.00031 0.00018 -0.00013 -1.18719 Item Value Threshold Converged? Maximum Force 0.000024 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.001033 0.000060 NO RMS Displacement 0.000315 0.000040 NO Predicted change in Energy=-1.056716D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980514 -1.320205 0.264832 2 1 0 0.923956 -1.244633 1.352365 3 1 0 0.578996 -2.273743 -0.083705 4 1 0 2.009535 -1.211016 -0.083203 5 6 0 -1.633738 -0.188794 0.265043 6 1 0 -1.539735 -0.178455 1.352562 7 1 0 -2.258514 0.636189 -0.082790 8 1 0 -2.054117 -1.134135 -0.083581 9 6 0 0.653242 1.509591 0.264506 10 1 0 0.615676 1.423170 1.352040 11 1 0 1.679920 1.638248 -0.083783 12 1 0 0.044472 2.346174 -0.084002 13 16 0 -0.000090 0.000130 -0.520831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091622 0.000000 3 H 1.091756 1.800101 0.000000 4 H 1.091757 1.800130 1.782086 0.000000 5 C 2.848580 2.973023 3.060202 3.799954 0.000000 6 H 2.972946 2.684495 3.307887 3.965466 1.091623 7 H 3.799951 3.965511 4.064378 4.650635 1.091755 8 H 3.060229 3.308032 2.869145 4.064379 1.091754 9 C 2.848658 2.973629 3.800050 3.059760 2.848647 10 H 2.973421 2.685555 3.966091 3.307824 2.973189 11 H 3.059925 3.308323 4.063952 2.868266 3.800012 12 H 3.800026 3.966174 4.650737 4.063874 3.060112 13 S 1.822673 2.431493 2.386822 2.386836 1.822661 6 7 8 9 10 6 H 0.000000 7 H 1.800145 0.000000 8 H 1.800117 1.782085 0.000000 9 C 2.973636 3.059701 3.800032 0.000000 10 H 2.685330 3.307422 3.965931 1.091608 0.000000 11 H 3.966065 4.063912 4.650713 1.091753 1.800128 12 H 3.308652 2.868413 4.064065 1.091755 1.800118 13 S 2.431460 2.386824 2.386791 1.822654 2.431430 11 12 13 11 H 0.000000 12 H 1.782091 0.000000 13 S 2.386812 2.386781 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970999 1.327422 0.265036 2 1 0 0.915752 1.250929 1.352572 3 1 0 2.000595 1.226189 -0.083696 4 1 0 0.562037 2.278036 -0.082839 5 6 0 0.664145 -1.504583 0.265044 6 1 0 0.626640 -1.417952 1.352577 7 1 0 0.061013 -2.345532 -0.082757 8 1 0 1.691494 -1.626257 -0.083777 9 6 0 -1.635100 0.177161 0.265076 10 1 0 -1.541235 0.166761 1.352592 11 1 0 -2.061963 1.119775 -0.083050 12 1 0 -2.254050 -0.651934 -0.083396 13 16 0 -0.000034 -0.000001 -0.520572 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9059293 5.9056364 3.6638995 Standard basis: 6-31+G(d,p) (6D, 7F) There are 125 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 125 basis functions, 215 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9123059245 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=32380475. SCF Done: E(RB3LYP) = -517.684512772 A.U. after 8 cycles Convg = 0.6492D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000431 -0.000002971 0.000004874 2 1 0.000002087 0.000002563 -0.000008451 3 1 -0.000000798 0.000001610 -0.000003145 4 1 -0.000002055 0.000000644 -0.000001453 5 6 -0.000006443 -0.000007561 0.000003070 6 1 -0.000000467 0.000010950 -0.000000384 7 1 -0.000000915 -0.000000934 -0.000000832 8 1 -0.000000544 -0.000001384 -0.000000446 9 6 -0.000014332 -0.000007471 0.000005660 10 1 0.000001733 0.000003490 0.000005624 11 1 0.000000343 0.000000200 -0.000000919 12 1 0.000001802 0.000001891 0.000000475 13 16 0.000019159 -0.000001025 -0.000004072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019159 RMS 0.000005313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011323 RMS 0.000004245 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.35D-06 DEPred=-1.06D-08 R= 1.28D+02 SS= 1.41D+00 RLast= 1.68D-03 DXNew= 2.5227D-01 5.0282D-03 Trust test= 1.28D+02 RLast= 1.68D-03 DXMaxT set to 1.50D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00098 0.00267 0.00642 0.04762 0.06160 Eigenvalues --- 0.07126 0.07233 0.07520 0.07654 0.08098 Eigenvalues --- 0.12289 0.13251 0.15485 0.15813 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16400 Eigenvalues --- 0.18303 0.24018 0.24690 0.28810 0.34111 Eigenvalues --- 0.34413 0.34607 0.34608 0.34609 0.34612 Eigenvalues --- 0.34613 0.34654 0.35624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.66204185D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.46245 0.11089 0.41500 0.01167 Iteration 1 RMS(Cart)= 0.00057697 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06287 -0.00001 -0.00002 0.00001 -0.00001 2.06286 R2 2.06312 0.00000 0.00001 -0.00001 0.00000 2.06312 R3 2.06312 0.00000 0.00000 -0.00001 -0.00001 2.06311 R4 3.44435 0.00000 -0.00004 0.00002 -0.00001 3.44434 R5 2.06287 0.00000 -0.00002 0.00003 0.00001 2.06288 R6 2.06312 0.00000 0.00000 -0.00001 0.00000 2.06312 R7 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R8 3.44433 0.00001 0.00002 0.00002 0.00003 3.44437 R9 2.06284 0.00000 0.00000 0.00003 0.00003 2.06287 R10 2.06311 0.00000 0.00001 -0.00002 -0.00001 2.06311 R11 2.06312 0.00000 0.00001 -0.00001 0.00000 2.06311 R12 3.44432 0.00000 0.00002 0.00001 0.00003 3.44435 A1 1.93848 0.00000 0.00004 -0.00003 0.00001 1.93849 A2 1.93853 0.00000 0.00003 -0.00002 0.00002 1.93854 A3 1.92987 0.00000 0.00007 -0.00017 -0.00010 1.92977 A4 1.90945 0.00000 -0.00008 0.00013 0.00006 1.90951 A5 1.87257 0.00000 0.00000 -0.00004 -0.00004 1.87253 A6 1.87258 0.00000 -0.00007 0.00014 0.00007 1.87265 A7 1.93856 0.00000 0.00004 -0.00012 -0.00008 1.93848 A8 1.93851 0.00000 0.00007 -0.00009 -0.00002 1.93849 A9 1.92984 0.00000 0.00003 -0.00004 -0.00001 1.92983 A10 1.90945 0.00000 -0.00002 0.00001 -0.00001 1.90944 A11 1.87258 0.00000 -0.00010 0.00020 0.00010 1.87268 A12 1.87254 0.00000 -0.00002 0.00005 0.00003 1.87257 A13 1.93855 0.00000 0.00003 -0.00008 -0.00005 1.93850 A14 1.93853 0.00000 0.00004 -0.00010 -0.00006 1.93847 A15 1.92983 0.00001 0.00002 0.00010 0.00011 1.92994 A16 1.90947 0.00000 -0.00003 -0.00001 -0.00004 1.90943 A17 1.87258 0.00000 -0.00004 0.00005 0.00001 1.87258 A18 1.87254 0.00000 -0.00002 0.00006 0.00003 1.87257 A19 1.79391 0.00001 0.00008 -0.00009 0.00000 1.79391 A20 1.79399 0.00000 0.00001 0.00002 0.00003 1.79402 A21 1.79399 -0.00001 -0.00005 0.00002 -0.00003 1.79396 D1 -0.92899 0.00000 -0.00026 0.00053 0.00027 -0.92872 D2 0.93002 -0.00001 -0.00028 0.00053 0.00025 0.93027 D3 1.18744 0.00000 -0.00017 0.00036 0.00019 1.18763 D4 3.04645 0.00000 -0.00019 0.00036 0.00017 3.04662 D5 -3.04548 0.00000 -0.00030 0.00056 0.00027 -3.04521 D6 -1.18647 -0.00001 -0.00032 0.00057 0.00025 -1.18622 D7 0.92889 0.00001 0.00026 0.00097 0.00123 0.93012 D8 -0.93012 0.00001 0.00024 0.00096 0.00120 -0.92892 D9 3.04540 0.00000 0.00027 0.00092 0.00119 3.04659 D10 1.18639 0.00000 0.00025 0.00092 0.00116 1.18755 D11 -1.18753 0.00000 0.00018 0.00107 0.00124 -1.18629 D12 -3.04654 0.00000 0.00016 0.00106 0.00122 -3.04533 D13 -0.92971 0.00000 -0.00052 0.00078 0.00026 -0.92944 D14 0.92925 0.00000 -0.00044 0.00070 0.00026 0.92951 D15 1.18678 0.00000 -0.00050 0.00077 0.00027 1.18705 D16 3.04573 0.00000 -0.00042 0.00069 0.00027 3.04600 D17 -3.04614 0.00000 -0.00056 0.00081 0.00024 -3.04590 D18 -1.18719 0.00000 -0.00049 0.00073 0.00024 -1.18694 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.002270 0.000060 NO RMS Displacement 0.000577 0.000040 NO Predicted change in Energy=-1.839825D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980464 -1.320284 0.264666 2 1 0 0.923627 -1.244897 1.352192 3 1 0 0.578982 -2.273733 -0.084149 4 1 0 2.009561 -1.211010 -0.083102 5 6 0 -1.633728 -0.188721 0.265019 6 1 0 -1.539849 -0.177254 1.352541 7 1 0 -2.258921 0.635605 -0.083619 8 1 0 -2.053641 -1.134607 -0.082687 9 6 0 0.653314 1.509576 0.264646 10 1 0 0.616023 1.423059 1.352199 11 1 0 1.679904 1.638395 -0.083830 12 1 0 0.044436 2.346197 -0.083575 13 16 0 -0.000057 0.000193 -0.520850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091616 0.000000 3 H 1.091754 1.800100 0.000000 4 H 1.091753 1.800131 1.782116 0.000000 5 C 2.848585 2.972796 3.060275 3.799976 0.000000 6 H 2.973544 2.684879 3.308890 3.965858 1.091627 7 H 3.800055 3.965659 4.064227 4.650798 1.091754 8 H 3.059562 3.306836 2.868504 4.063920 1.091754 9 C 2.848707 2.973709 3.800081 3.059726 2.848644 10 H 2.973462 2.685631 3.966201 3.307621 2.973411 11 H 3.060138 3.308698 4.064083 2.868410 3.800027 12 H 3.800066 3.966152 4.650752 4.063918 3.059994 13 S 1.822667 2.431404 2.386784 2.386880 1.822680 6 7 8 9 10 6 H 0.000000 7 H 1.800100 0.000000 8 H 1.800108 1.782075 0.000000 9 C 2.973024 3.060430 3.799993 0.000000 10 H 2.684918 3.308619 3.965811 1.091626 0.000000 11 H 3.965671 4.064472 4.650688 1.091749 1.800109 12 H 3.307596 2.869073 4.064225 1.091753 1.800095 13 S 2.431469 2.386920 2.386832 1.822672 2.431546 11 12 13 11 H 0.000000 12 H 1.782061 0.000000 13 S 2.386830 2.386823 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065332 1.253019 0.264937 2 1 0 1.004706 1.180645 1.352463 3 1 0 2.084763 1.076910 -0.083879 4 1 0 0.726783 2.230959 -0.082832 5 6 0 0.552495 -1.549022 0.265290 6 1 0 0.520151 -1.460147 1.352812 7 1 0 -0.109595 -2.344016 -0.083348 8 1 0 1.568714 -1.744792 -0.082417 9 6 0 -1.617840 0.296085 0.264917 10 1 0 -1.525142 0.279267 1.352470 11 1 0 -1.974864 1.267175 -0.083559 12 1 0 -2.295588 -0.485787 -0.083304 13 16 0 0.000010 -0.000044 -0.520579 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9059359 5.9054744 3.6638456 Standard basis: 6-31+G(d,p) (6D, 7F) There are 125 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 125 basis functions, 215 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9112069243 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=32380475. SCF Done: E(RB3LYP) = -517.684510774 A.U. after 8 cycles Convg = 0.6993D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010579 0.000004113 0.000015740 2 1 0.000014501 0.000002781 0.000002287 3 1 0.000001688 -0.000001479 -0.000002403 4 1 -0.000001420 0.000000777 -0.000005733 5 6 0.000004856 0.000000244 0.000016662 6 1 0.000003035 -0.000001693 -0.000011362 7 1 0.000008222 0.000004159 -0.000007600 8 1 0.000001166 -0.000000671 -0.000003775 9 6 0.000005564 0.000007569 0.000011371 10 1 0.000000384 -0.000005241 -0.000001365 11 1 0.000003822 -0.000003263 -0.000003959 12 1 -0.000003947 -0.000001057 -0.000004575 13 16 -0.000027292 -0.000006239 -0.000005288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027292 RMS 0.000007819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020357 RMS 0.000007213 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 2.00D-06 DEPred=-1.84D-08 R=-1.09D+02 Trust test=-1.09D+02 RLast= 3.09D-03 DXMaxT set to 7.50D-02 ITU= -1 1 0 -1 0 Eigenvalues --- 0.00254 0.00451 0.00598 0.04619 0.06367 Eigenvalues --- 0.07235 0.07387 0.07565 0.07740 0.08058 Eigenvalues --- 0.13732 0.14674 0.15766 0.15885 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16203 0.16427 Eigenvalues --- 0.19871 0.24391 0.26367 0.26891 0.34436 Eigenvalues --- 0.34567 0.34608 0.34608 0.34609 0.34614 Eigenvalues --- 0.34660 0.34925 0.35684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.36309 -0.01833 0.49140 0.10520 0.05864 Iteration 1 RMS(Cart)= 0.00051259 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R2 2.06312 0.00000 0.00001 0.00000 0.00000 2.06312 R3 2.06311 0.00000 0.00001 0.00000 0.00001 2.06312 R4 3.44434 0.00000 -0.00001 0.00000 0.00000 3.44434 R5 2.06288 -0.00001 -0.00002 0.00000 -0.00002 2.06285 R6 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R7 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R8 3.44437 -0.00002 -0.00001 -0.00004 -0.00004 3.44432 R9 2.06287 0.00000 -0.00003 0.00002 -0.00001 2.06286 R10 2.06311 0.00000 0.00001 0.00000 0.00001 2.06312 R11 2.06311 0.00000 0.00000 0.00000 0.00001 2.06312 R12 3.44435 0.00000 -0.00002 0.00002 0.00000 3.44436 A1 1.93849 0.00000 0.00002 0.00001 0.00003 1.93852 A2 1.93854 0.00000 0.00000 -0.00001 -0.00001 1.93853 A3 1.92977 0.00001 0.00013 -0.00004 0.00009 1.92986 A4 1.90951 0.00000 -0.00008 0.00002 -0.00006 1.90945 A5 1.87253 0.00000 0.00003 0.00000 0.00002 1.87255 A6 1.87265 -0.00001 -0.00009 0.00002 -0.00008 1.87257 A7 1.93848 0.00001 0.00008 -0.00001 0.00007 1.93855 A8 1.93849 0.00000 0.00005 -0.00001 0.00004 1.93853 A9 1.92983 0.00000 0.00002 0.00000 0.00002 1.92985 A10 1.90944 0.00001 0.00000 0.00001 0.00000 1.90944 A11 1.87268 -0.00002 -0.00013 0.00003 -0.00010 1.87258 A12 1.87257 0.00000 -0.00002 -0.00001 -0.00004 1.87254 A13 1.93850 0.00000 0.00005 -0.00001 0.00003 1.93853 A14 1.93847 0.00001 0.00007 -0.00003 0.00005 1.93852 A15 1.92994 -0.00001 -0.00008 0.00002 -0.00006 1.92988 A16 1.90943 0.00000 0.00001 0.00001 0.00002 1.90945 A17 1.87258 0.00000 -0.00002 0.00001 -0.00002 1.87257 A18 1.87257 0.00000 -0.00004 0.00001 -0.00003 1.87254 A19 1.79391 0.00001 0.00005 0.00000 0.00005 1.79396 A20 1.79402 -0.00002 -0.00003 -0.00003 -0.00006 1.79397 A21 1.79396 0.00000 0.00002 -0.00001 0.00001 1.79397 D1 -0.92872 -0.00001 -0.00059 -0.00008 -0.00067 -0.92939 D2 0.93027 -0.00001 -0.00057 -0.00010 -0.00067 0.92960 D3 1.18763 0.00000 -0.00048 -0.00009 -0.00057 1.18706 D4 3.04662 0.00000 -0.00046 -0.00011 -0.00056 3.04606 D5 -3.04521 -0.00001 -0.00061 -0.00006 -0.00066 -3.04587 D6 -1.18622 0.00000 -0.00059 -0.00007 -0.00066 -1.18688 D7 0.93012 -0.00001 -0.00091 0.00002 -0.00088 0.92924 D8 -0.92892 0.00001 -0.00089 0.00005 -0.00084 -0.92976 D9 3.04659 -0.00001 -0.00088 0.00003 -0.00085 3.04574 D10 1.18755 0.00001 -0.00087 0.00006 -0.00081 1.18674 D11 -1.18629 -0.00001 -0.00096 0.00004 -0.00092 -1.18721 D12 -3.04533 0.00000 -0.00095 0.00007 -0.00088 -3.04620 D13 -0.92944 0.00000 -0.00024 -0.00001 -0.00025 -0.92969 D14 0.92951 0.00001 -0.00019 -0.00002 -0.00021 0.92930 D15 1.18705 -0.00001 -0.00024 -0.00001 -0.00025 1.18680 D16 3.04600 0.00000 -0.00019 -0.00002 -0.00022 3.04579 D17 -3.04590 0.00000 -0.00026 0.00000 -0.00026 -3.04615 D18 -1.18694 0.00001 -0.00021 -0.00001 -0.00022 -1.18716 Item Value Threshold Converged? Maximum Force 0.000020 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.001656 0.000060 NO RMS Displacement 0.000513 0.000040 NO Predicted change in Energy=-2.486304D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980540 -1.320206 0.264786 2 1 0 0.924296 -1.244422 1.352316 3 1 0 0.578779 -2.273734 -0.083503 4 1 0 2.009475 -1.211223 -0.083560 5 6 0 -1.633756 -0.188785 0.264982 6 1 0 -1.539843 -0.178130 1.352498 7 1 0 -2.258614 0.636019 -0.083127 8 1 0 -2.053988 -1.134272 -0.083429 9 6 0 0.653235 1.509571 0.264631 10 1 0 0.615687 1.423131 1.352175 11 1 0 1.679912 1.638257 -0.083655 12 1 0 0.044473 2.346176 -0.083838 13 16 0 -0.000080 0.000140 -0.520824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091617 0.000000 3 H 1.091756 1.800122 0.000000 4 H 1.091756 1.800126 1.782083 0.000000 5 C 2.848623 2.973263 3.060027 3.799999 0.000000 6 H 2.973177 2.684950 3.307902 3.965754 1.091616 7 H 3.799997 3.965788 4.064169 4.650688 1.091756 8 H 3.060095 3.308121 2.868769 4.064192 1.091756 9 C 2.848642 2.973383 3.800018 3.059958 2.848639 10 H 2.973454 2.685345 3.966023 3.308142 2.973257 11 H 3.059908 3.307992 4.064009 2.868476 3.800004 12 H 3.800015 3.965983 4.650704 4.064028 3.060091 13 S 1.822665 2.431472 2.386803 2.386820 1.822658 6 7 8 9 10 6 H 0.000000 7 H 1.800136 0.000000 8 H 1.800122 1.782079 0.000000 9 C 2.973446 3.059885 3.800014 0.000000 10 H 2.685209 3.307755 3.965909 1.091620 0.000000 11 H 3.965933 4.064046 4.650691 1.091755 1.800128 12 H 3.308359 2.868597 4.064118 1.091756 1.800120 13 S 2.431458 2.386818 2.386785 1.822674 2.431501 11 12 13 11 H 0.000000 12 H 1.782080 0.000000 13 S 2.386821 2.386803 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960824 1.334813 0.265040 2 1 0 0.905666 1.258235 1.352569 3 1 0 1.991287 1.241148 -0.083249 4 1 0 0.544930 2.282240 -0.083306 5 6 0 0.675521 -1.499487 0.265235 6 1 0 0.636887 -1.413228 1.352752 7 1 0 0.079060 -2.345055 -0.082873 8 1 0 1.703923 -1.613192 -0.083176 9 6 0 -1.636424 0.164741 0.264885 10 1 0 -1.542667 0.155176 1.352429 11 1 0 -2.070409 1.104040 -0.083401 12 1 0 -2.249011 -0.669068 -0.083585 13 16 0 0.000051 -0.000043 -0.520570 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9058011 5.9057206 3.6638820 Standard basis: 6-31+G(d,p) (6D, 7F) There are 125 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 125 basis functions, 215 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9119921446 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=32380475. SCF Done: E(RB3LYP) = -517.684512909 A.U. after 8 cycles Convg = 0.5462D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002817 -0.000003839 0.000001692 2 1 0.000000022 -0.000002511 -0.000005355 3 1 0.000000629 0.000000678 -0.000000361 4 1 -0.000000867 0.000001890 -0.000000886 5 6 -0.000007734 -0.000009855 -0.000000637 6 1 0.000000177 0.000008406 0.000004602 7 1 0.000001133 0.000000276 -0.000000535 8 1 -0.000000802 -0.000000807 0.000000784 9 6 -0.000010596 -0.000004841 0.000003558 10 1 -0.000001345 -0.000001845 -0.000002885 11 1 -0.000000093 -0.000000434 -0.000000834 12 1 0.000001034 0.000001075 0.000000022 13 16 0.000021257 0.000011808 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021257 RMS 0.000005254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010207 RMS 0.000003740 Search for a local minimum. Step number 6 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.13D-06 DEPred=-2.49D-09 R= 8.59D+02 SS= 1.41D+00 RLast= 2.70D-03 DXNew= 1.2613D-01 8.0854D-03 Trust test= 8.59D+02 RLast= 2.70D-03 DXMaxT set to 7.50D-02 ITU= 1 -1 1 0 -1 0 Eigenvalues --- 0.00234 0.00374 0.00492 0.04628 0.05928 Eigenvalues --- 0.07229 0.07324 0.07421 0.07721 0.07864 Eigenvalues --- 0.13090 0.15108 0.15656 0.15918 0.16000 Eigenvalues --- 0.16000 0.16000 0.16067 0.16394 0.16580 Eigenvalues --- 0.19742 0.24368 0.26211 0.30939 0.34206 Eigenvalues --- 0.34577 0.34608 0.34608 0.34612 0.34613 Eigenvalues --- 0.34635 0.35043 0.43057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.04410787D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.67088 0.30881 -0.40049 0.30020 0.12061 Iteration 1 RMS(Cart)= 0.00011715 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06286 -0.00001 0.00000 0.00000 0.00000 2.06285 R2 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R3 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R4 3.44434 0.00000 0.00000 0.00000 0.00000 3.44434 R5 2.06285 0.00001 0.00000 0.00000 0.00000 2.06286 R6 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R7 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R8 3.44432 0.00001 0.00001 0.00000 0.00001 3.44433 R9 2.06286 0.00000 -0.00001 0.00000 0.00000 2.06286 R10 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R11 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R12 3.44436 -0.00001 -0.00002 0.00001 -0.00001 3.44435 A1 1.93852 0.00000 0.00000 0.00001 0.00000 1.93853 A2 1.93853 0.00000 0.00000 0.00000 0.00000 1.93853 A3 1.92986 0.00000 0.00001 0.00000 0.00002 1.92988 A4 1.90945 0.00000 0.00000 0.00000 0.00000 1.90944 A5 1.87255 0.00000 0.00000 0.00000 0.00000 1.87255 A6 1.87257 0.00000 -0.00001 -0.00001 -0.00002 1.87256 A7 1.93855 0.00000 0.00000 0.00000 -0.00001 1.93854 A8 1.93853 0.00000 0.00001 0.00000 0.00001 1.93854 A9 1.92985 0.00000 0.00000 0.00000 0.00000 1.92985 A10 1.90944 0.00000 0.00000 0.00000 0.00000 1.90945 A11 1.87258 0.00000 -0.00001 -0.00001 -0.00002 1.87256 A12 1.87254 0.00000 0.00001 0.00001 0.00002 1.87255 A13 1.93853 0.00000 0.00001 0.00000 0.00000 1.93854 A14 1.93852 0.00000 0.00001 0.00000 0.00001 1.93853 A15 1.92988 0.00000 -0.00001 0.00000 -0.00001 1.92987 A16 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A17 1.87257 0.00000 -0.00001 0.00000 0.00000 1.87256 A18 1.87254 0.00000 0.00000 0.00000 0.00000 1.87254 A19 1.79396 0.00000 0.00000 0.00001 0.00001 1.79396 A20 1.79397 0.00001 0.00001 0.00000 0.00001 1.79398 A21 1.79397 -0.00001 -0.00001 0.00000 -0.00001 1.79396 D1 -0.92939 0.00000 -0.00002 0.00002 0.00000 -0.92940 D2 0.92960 0.00000 -0.00003 0.00002 -0.00001 0.92959 D3 1.18706 0.00000 -0.00002 0.00003 0.00001 1.18707 D4 3.04606 0.00000 -0.00003 0.00003 0.00001 3.04606 D5 -3.04587 0.00000 -0.00002 0.00002 0.00000 -3.04587 D6 -1.18688 0.00000 -0.00004 0.00003 -0.00001 -1.18688 D7 0.92924 0.00001 0.00026 0.00001 0.00027 0.92951 D8 -0.92976 0.00000 0.00025 0.00001 0.00027 -0.92949 D9 3.04574 0.00000 0.00025 0.00001 0.00025 3.04599 D10 1.18674 0.00000 0.00024 0.00000 0.00024 1.18699 D11 -1.18721 0.00001 0.00025 0.00000 0.00025 -1.18696 D12 -3.04620 0.00000 0.00024 0.00000 0.00024 -3.04596 D13 -0.92969 0.00000 -0.00004 0.00004 0.00000 -0.92969 D14 0.92930 0.00000 -0.00004 0.00004 0.00001 0.92930 D15 1.18680 0.00000 -0.00004 0.00004 0.00000 1.18679 D16 3.04579 0.00000 -0.00004 0.00004 0.00000 3.04579 D17 -3.04615 0.00000 -0.00004 0.00004 0.00000 -3.04615 D18 -1.18716 0.00000 -0.00004 0.00004 0.00000 -1.18716 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000508 0.000060 NO RMS Displacement 0.000117 0.000040 NO Predicted change in Energy=-4.083324D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980536 -1.320219 0.264754 2 1 0 0.924310 -1.244476 1.352285 3 1 0 0.578775 -2.273735 -0.083567 4 1 0 2.009466 -1.211221 -0.083605 5 6 0 -1.633756 -0.188768 0.264985 6 1 0 -1.539873 -0.177861 1.352502 7 1 0 -2.258664 0.635916 -0.083320 8 1 0 -2.053904 -1.134362 -0.083240 9 6 0 0.653235 1.509566 0.264669 10 1 0 0.615680 1.423089 1.352207 11 1 0 1.679913 1.638256 -0.083613 12 1 0 0.044476 2.346181 -0.083785 13 16 0 -0.000075 0.000156 -0.520819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091614 0.000000 3 H 1.091756 1.800122 0.000000 4 H 1.091756 1.800124 1.782081 0.000000 5 C 2.848632 2.973289 3.060045 3.799999 0.000000 6 H 2.973321 2.685120 3.308120 3.965859 1.091617 7 H 3.800005 3.965875 4.064128 4.650683 1.091756 8 H 3.059978 3.307962 2.868653 4.064096 1.091756 9 C 2.848650 2.973405 3.800024 3.059957 2.848625 10 H 2.973452 2.685360 3.966021 3.308139 2.973231 11 H 3.059912 3.308003 4.064010 2.868471 3.799992 12 H 3.800024 3.966009 4.650710 4.064024 3.060077 13 S 1.822666 2.431484 2.386805 2.386806 1.822661 6 7 8 9 10 6 H 0.000000 7 H 1.800133 0.000000 8 H 1.800132 1.782081 0.000000 9 C 2.973300 3.059986 3.799999 0.000000 10 H 2.685042 3.307905 3.965821 1.091618 0.000000 11 H 3.965820 4.064121 4.650677 1.091755 1.800130 12 H 3.308152 2.868704 4.064157 1.091757 1.800124 13 S 2.431460 2.386801 2.386801 1.822669 2.431485 11 12 13 11 H 0.000000 12 H 1.782081 0.000000 13 S 2.386814 2.386801 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522532 0.621968 0.265005 2 1 0 1.435200 0.586312 1.352536 3 1 0 2.346419 -0.003982 -0.083316 4 1 0 1.672448 1.645737 -0.083354 5 6 0 -0.222653 -1.629483 0.265236 6 1 0 -0.209906 -1.535832 1.352753 7 1 0 -1.176683 -2.030036 -0.083069 8 1 0 0.588994 -2.271278 -0.082989 9 6 0 -1.299895 1.007601 0.264920 10 1 0 -1.225452 0.949749 1.352458 11 1 0 -1.169614 2.034079 -0.083362 12 1 0 -2.261472 0.625655 -0.083534 13 16 0 0.000010 -0.000058 -0.520568 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9058146 5.9057156 3.6638808 Standard basis: 6-31+G(d,p) (6D, 7F) There are 125 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 125 basis functions, 215 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9120431346 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=32380475. SCF Done: E(RB3LYP) = -517.684511834 A.U. after 10 cycles Convg = 0.6339D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007163 -0.000001095 -0.000001346 2 1 -0.000004817 -0.000000258 0.000001229 3 1 0.000001748 -0.000001508 -0.000000842 4 1 -0.000000153 0.000000222 0.000000136 5 6 0.000008095 -0.000006074 0.000000216 6 1 -0.000002808 -0.000000562 0.000001567 7 1 -0.000000683 -0.000000356 0.000001502 8 1 -0.000000020 0.000000592 0.000001393 9 6 -0.000001146 0.000000679 0.000000305 10 1 -0.000001922 0.000001226 -0.000004197 11 1 -0.000000227 -0.000000050 -0.000000314 12 1 0.000000699 -0.000000415 0.000000360 13 16 -0.000005928 0.000007600 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008095 RMS 0.000002873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005557 RMS 0.000002185 Search for a local minimum. Step number 7 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 1.07D-06 DEPred=-4.08D-09 R=-2.63D+02 Trust test=-2.63D+02 RLast= 6.25D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 0 -1 0 Eigenvalues --- 0.00240 0.00505 0.00976 0.04960 0.06400 Eigenvalues --- 0.07109 0.07274 0.07482 0.07641 0.07826 Eigenvalues --- 0.14403 0.14944 0.15502 0.15740 0.15927 Eigenvalues --- 0.16000 0.16000 0.16053 0.16660 0.16851 Eigenvalues --- 0.20403 0.24184 0.25284 0.29113 0.34294 Eigenvalues --- 0.34580 0.34595 0.34608 0.34610 0.34613 Eigenvalues --- 0.34656 0.35976 0.37333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.40332832D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.46079 0.27542 0.25251 -0.16869 0.17998 Iteration 1 RMS(Cart)= 0.00008241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06285 0.00000 0.00000 -0.00001 0.00000 2.06285 R2 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R3 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R4 3.44434 0.00000 0.00001 0.00000 0.00000 3.44434 R5 2.06286 0.00000 0.00001 -0.00001 0.00000 2.06285 R6 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R7 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R8 3.44433 0.00000 0.00000 -0.00001 0.00000 3.44433 R9 2.06286 0.00000 0.00000 0.00000 0.00000 2.06285 R10 2.06312 0.00000 0.00000 0.00001 0.00000 2.06312 R11 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R12 3.44435 0.00000 -0.00001 0.00001 0.00000 3.44434 A1 1.93853 0.00000 -0.00001 0.00002 0.00001 1.93853 A2 1.93853 0.00000 0.00000 0.00001 0.00001 1.93854 A3 1.92988 0.00000 -0.00002 0.00002 0.00000 1.92988 A4 1.90944 0.00000 0.00002 -0.00002 -0.00001 1.90944 A5 1.87255 0.00000 0.00000 0.00000 0.00000 1.87255 A6 1.87256 0.00000 0.00002 -0.00003 -0.00001 1.87255 A7 1.93854 0.00000 -0.00001 0.00001 -0.00001 1.93854 A8 1.93854 0.00000 -0.00001 0.00002 0.00001 1.93855 A9 1.92985 0.00000 -0.00001 0.00002 0.00001 1.92986 A10 1.90945 0.00000 0.00000 -0.00001 0.00000 1.90944 A11 1.87256 0.00000 0.00003 -0.00005 -0.00002 1.87253 A12 1.87255 0.00000 0.00000 0.00001 0.00001 1.87256 A13 1.93854 0.00000 -0.00001 0.00001 0.00000 1.93854 A14 1.93853 0.00000 -0.00001 0.00001 0.00000 1.93853 A15 1.92987 0.00000 0.00000 0.00000 0.00000 1.92988 A16 1.90945 0.00000 0.00000 -0.00001 0.00000 1.90944 A17 1.87256 0.00000 0.00001 -0.00002 -0.00001 1.87255 A18 1.87254 0.00000 0.00000 0.00000 0.00000 1.87255 A19 1.79396 -0.00001 -0.00002 0.00002 0.00000 1.79396 A20 1.79398 0.00000 0.00000 0.00000 0.00000 1.79397 A21 1.79396 0.00000 0.00001 0.00000 0.00000 1.79396 D1 -0.92940 0.00000 0.00006 0.00003 0.00009 -0.92930 D2 0.92959 0.00000 0.00007 0.00003 0.00010 0.92969 D3 1.18707 0.00000 0.00004 0.00006 0.00010 1.18718 D4 3.04606 0.00000 0.00004 0.00007 0.00010 3.04617 D5 -3.04587 0.00000 0.00007 0.00002 0.00009 -3.04578 D6 -1.18688 0.00000 0.00007 0.00002 0.00009 -1.18679 D7 0.92951 0.00000 0.00002 0.00005 0.00007 0.92958 D8 -0.92949 0.00000 0.00002 0.00005 0.00007 -0.92942 D9 3.04599 0.00000 0.00002 0.00004 0.00006 3.04605 D10 1.18699 0.00000 0.00002 0.00004 0.00006 1.18704 D11 -1.18696 0.00000 0.00004 0.00001 0.00005 -1.18691 D12 -3.04596 0.00000 0.00004 0.00001 0.00005 -3.04591 D13 -0.92969 0.00000 0.00009 -0.00023 -0.00015 -0.92984 D14 0.92930 0.00000 0.00007 -0.00022 -0.00015 0.92915 D15 1.18679 0.00000 0.00008 -0.00023 -0.00015 1.18664 D16 3.04579 0.00000 0.00007 -0.00021 -0.00015 3.04564 D17 -3.04615 0.00000 0.00009 -0.00025 -0.00016 -3.04631 D18 -1.18716 0.00000 0.00008 -0.00023 -0.00016 -1.18732 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000214 0.000060 NO RMS Displacement 0.000082 0.000040 NO Predicted change in Energy=-1.421091D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980536 -1.320219 0.264727 2 1 0 0.924258 -1.244541 1.352260 3 1 0 0.578838 -2.273733 -0.083674 4 1 0 2.009474 -1.211154 -0.083586 5 6 0 -1.633758 -0.188774 0.265024 6 1 0 -1.539872 -0.177806 1.352538 7 1 0 -2.258679 0.635886 -0.083319 8 1 0 -2.053897 -1.134387 -0.083156 9 6 0 0.653231 1.509566 0.264666 10 1 0 0.615567 1.423146 1.352203 11 1 0 1.679952 1.638167 -0.083526 12 1 0 0.044566 2.346206 -0.083891 13 16 0 -0.000097 0.000161 -0.520815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091614 0.000000 3 H 1.091758 1.800127 0.000000 4 H 1.091755 1.800128 1.782076 0.000000 5 C 2.848632 2.973243 3.060102 3.799991 0.000000 6 H 2.973365 2.685119 3.308254 3.965869 1.091615 7 H 3.799999 3.965852 4.064158 4.650664 1.091756 8 H 3.059958 3.307864 2.868694 4.064096 1.091756 9 C 2.848651 2.973453 3.800030 3.059900 2.848628 10 H 2.973526 2.685488 3.966107 3.308172 2.973164 11 H 3.059822 3.307955 4.063916 2.868312 3.799984 12 H 3.800032 3.966088 4.650729 4.063948 3.060170 13 S 1.822669 2.431486 2.386808 2.386803 1.822659 6 7 8 9 10 6 H 0.000000 7 H 1.800129 0.000000 8 H 1.800135 1.782079 0.000000 9 C 2.973280 3.060005 3.800002 0.000000 10 H 2.684951 3.307837 3.965762 1.091615 0.000000 11 H 3.965768 4.064158 4.650666 1.091757 1.800131 12 H 3.308234 2.868821 4.064244 1.091756 1.800125 13 S 2.431467 2.386784 2.386805 1.822669 2.431486 11 12 13 11 H 0.000000 12 H 1.782079 0.000000 13 S 2.386808 2.386802 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508976 0.654186 0.264976 2 1 0 1.422473 0.616616 1.352508 3 1 0 2.345989 0.045942 -0.083426 4 1 0 1.637043 1.680931 -0.083338 5 6 0 -0.187973 -1.633842 0.265272 6 1 0 -0.177276 -1.539924 1.352787 7 1 0 -1.133256 -2.054591 -0.083070 8 1 0 0.637148 -2.258242 -0.082908 9 6 0 -1.321009 0.979759 0.264915 10 1 0 -1.245433 0.923408 1.352452 11 1 0 -1.212469 2.008795 -0.083278 12 1 0 -2.274256 0.577566 -0.083642 13 16 0 0.000004 -0.000070 -0.520566 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9058086 5.9057184 3.6638787 Standard basis: 6-31+G(d,p) (6D, 7F) There are 125 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 125 basis functions, 215 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9120260352 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=32380475. SCF Done: E(RB3LYP) = -517.684512617 A.U. after 8 cycles Convg = 0.2270D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008727 -0.000002828 -0.000003515 2 1 -0.000005752 -0.000000746 0.000003928 3 1 0.000000428 0.000000490 0.000000214 4 1 0.000000882 0.000000255 0.000000581 5 6 0.000007468 -0.000003004 -0.000002233 6 1 -0.000000544 -0.000002094 0.000000990 7 1 -0.000001477 -0.000000969 0.000001969 8 1 -0.000000641 0.000000184 0.000001289 9 6 0.000001111 0.000000220 -0.000001727 10 1 0.000002168 0.000000066 -0.000004300 11 1 -0.000001415 0.000000343 -0.000000060 12 1 -0.000000813 -0.000000609 0.000000872 13 16 -0.000010140 0.000008691 0.000001992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010140 RMS 0.000003380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000006991 RMS 0.000002754 Search for a local minimum. Step number 8 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.83D-07 DEPred=-1.42D-09 R= 5.51D+02 Trust test= 5.51D+02 RLast= 4.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 1 0 -1 0 Eigenvalues --- 0.00210 0.00831 0.01006 0.04960 0.06315 Eigenvalues --- 0.06854 0.07300 0.07632 0.07660 0.07882 Eigenvalues --- 0.13949 0.14875 0.15428 0.15842 0.15970 Eigenvalues --- 0.16000 0.16048 0.16115 0.17065 0.17285 Eigenvalues --- 0.21497 0.24615 0.26466 0.30741 0.34338 Eigenvalues --- 0.34566 0.34607 0.34609 0.34612 0.34623 Eigenvalues --- 0.34907 0.36404 0.41433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.35218065D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.52399 0.17214 -0.09857 0.23524 0.16720 Iteration 1 RMS(Cart)= 0.00014583 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06285 0.00000 0.00000 0.00000 0.00001 2.06286 R2 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R3 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R4 3.44434 0.00001 0.00000 0.00002 0.00002 3.44436 R5 2.06285 0.00000 0.00001 -0.00001 0.00000 2.06285 R6 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R7 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R8 3.44433 0.00000 0.00001 -0.00004 -0.00003 3.44430 R9 2.06285 0.00000 0.00000 -0.00001 0.00000 2.06285 R10 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R11 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R12 3.44434 0.00000 0.00000 0.00000 0.00000 3.44434 A1 1.93853 0.00000 -0.00002 0.00002 0.00000 1.93853 A2 1.93854 0.00000 0.00000 0.00001 0.00001 1.93855 A3 1.92988 -0.00001 -0.00002 0.00000 -0.00002 1.92985 A4 1.90944 0.00000 0.00002 -0.00001 0.00001 1.90945 A5 1.87255 0.00000 0.00000 0.00000 -0.00001 1.87255 A6 1.87255 0.00000 0.00003 -0.00002 0.00001 1.87256 A7 1.93854 0.00000 -0.00001 0.00000 -0.00002 1.93852 A8 1.93855 0.00000 -0.00002 0.00002 0.00000 1.93855 A9 1.92986 0.00000 -0.00001 0.00002 0.00001 1.92987 A10 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A11 1.87253 0.00000 0.00004 -0.00005 -0.00001 1.87253 A12 1.87256 0.00000 0.00000 0.00001 0.00001 1.87257 A13 1.93854 0.00000 -0.00001 -0.00001 -0.00001 1.93853 A14 1.93853 0.00000 -0.00001 0.00001 0.00000 1.93853 A15 1.92988 0.00000 0.00001 0.00000 0.00001 1.92988 A16 1.90944 0.00000 0.00000 0.00000 0.00000 1.90945 A17 1.87255 0.00000 0.00001 -0.00002 -0.00001 1.87255 A18 1.87255 0.00000 0.00000 0.00001 0.00001 1.87256 A19 1.79396 -0.00001 -0.00002 0.00000 -0.00002 1.79394 A20 1.79397 0.00000 0.00001 -0.00003 -0.00002 1.79395 A21 1.79396 0.00001 0.00000 0.00002 0.00002 1.79398 D1 -0.92930 0.00000 0.00018 0.00008 0.00026 -0.92904 D2 0.92969 0.00001 0.00018 0.00008 0.00027 0.92996 D3 1.18718 0.00000 0.00014 0.00010 0.00024 1.18742 D4 3.04617 0.00000 0.00015 0.00011 0.00025 3.04642 D5 -3.04578 0.00000 0.00018 0.00008 0.00026 -3.04553 D6 -1.18679 0.00000 0.00018 0.00009 0.00027 -1.18652 D7 0.92958 0.00000 0.00003 0.00009 0.00012 0.92970 D8 -0.92942 0.00000 0.00002 0.00012 0.00014 -0.92928 D9 3.04605 0.00000 0.00004 0.00007 0.00010 3.04615 D10 1.18704 0.00000 0.00003 0.00010 0.00013 1.18717 D11 -1.18691 0.00000 0.00006 0.00004 0.00011 -1.18680 D12 -3.04591 0.00000 0.00005 0.00007 0.00013 -3.04579 D13 -0.92984 0.00000 0.00013 0.00001 0.00014 -0.92970 D14 0.92915 0.00000 0.00011 0.00001 0.00012 0.92927 D15 1.18664 0.00000 0.00013 0.00000 0.00012 1.18677 D16 3.04564 0.00000 0.00011 -0.00001 0.00010 3.04574 D17 -3.04631 0.00000 0.00014 -0.00001 0.00013 -3.04618 D18 -1.18732 0.00000 0.00012 -0.00001 0.00011 -1.18721 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000470 0.000060 NO RMS Displacement 0.000146 0.000040 NO Predicted change in Energy=-8.891012D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980508 -1.320221 0.264727 2 1 0 0.924009 -1.244669 1.352261 3 1 0 0.578955 -2.273728 -0.083861 4 1 0 2.009500 -1.211017 -0.083379 5 6 0 -1.633756 -0.188769 0.265038 6 1 0 -1.539874 -0.177674 1.352549 7 1 0 -2.258715 0.635829 -0.083384 8 1 0 -2.053860 -1.134436 -0.083037 9 6 0 0.653259 1.509556 0.264644 10 1 0 0.615744 1.423089 1.352181 11 1 0 1.679936 1.638191 -0.083669 12 1 0 0.044534 2.346201 -0.083793 13 16 0 -0.000123 0.000169 -0.520826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091618 0.000000 3 H 1.091758 1.800131 0.000000 4 H 1.091754 1.800134 1.782081 0.000000 5 C 2.848607 2.973069 3.060208 3.799960 0.000000 6 H 2.973398 2.684995 3.308497 3.965822 1.091612 7 H 3.799984 3.965738 4.064220 4.650644 1.091757 8 H 3.059877 3.307557 2.868745 4.064081 1.091756 9 C 2.848636 2.973545 3.800028 3.059742 2.848639 10 H 2.973443 2.685510 3.966110 3.307855 2.973250 11 H 3.059866 3.308202 4.063898 2.868205 3.799991 12 H 3.800021 3.966115 4.650736 4.063851 3.060133 13 S 1.822679 2.431480 2.386813 2.386821 1.822645 6 7 8 9 10 6 H 0.000000 7 H 1.800117 0.000000 8 H 1.800134 1.782078 0.000000 9 C 2.973233 3.060084 3.800009 0.000000 10 H 2.684983 3.308041 3.965800 1.091614 0.000000 11 H 3.965762 4.064197 4.650666 1.091757 1.800122 12 H 3.308077 2.868855 4.064246 1.091755 1.800121 13 S 2.431460 2.386766 2.386802 1.822668 2.431491 11 12 13 11 H 0.000000 12 H 1.782082 0.000000 13 S 2.386801 2.386809 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688512 1.493617 0.264980 2 1 0 0.649305 1.407808 1.352514 3 1 0 1.717798 1.598461 -0.083608 4 1 0 0.099266 2.344226 -0.083126 5 6 0 0.949204 -1.343036 0.265291 6 1 0 0.894450 -1.265972 1.352802 7 1 0 0.525268 -2.286866 -0.083131 8 1 0 1.980505 -1.258231 -0.082784 9 6 0 -1.637791 -0.150475 0.264897 10 1 0 -1.543925 -0.141935 1.352434 11 1 0 -2.242980 0.688786 -0.083416 12 1 0 -2.080083 -1.085836 -0.083540 13 16 0 0.000053 -0.000067 -0.520572 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9058398 5.9057122 3.6639013 Standard basis: 6-31+G(d,p) (6D, 7F) There are 125 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 125 basis functions, 215 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9122454247 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=32380475. SCF Done: E(RB3LYP) = -517.684512959 A.U. after 10 cycles Convg = 0.8244D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003464 -0.000007124 -0.000002376 2 1 0.000005438 0.000006335 0.000003801 3 1 -0.000000651 0.000001064 0.000001346 4 1 0.000000553 0.000000421 -0.000000736 5 6 -0.000007486 0.000004105 -0.000003142 6 1 -0.000001394 -0.000005739 -0.000003067 7 1 -0.000001101 -0.000000021 0.000001404 8 1 0.000000808 -0.000000036 -0.000000120 9 6 0.000000032 -0.000005793 -0.000000286 10 1 0.000001941 -0.000003543 0.000000724 11 1 -0.000000842 0.000001684 -0.000000511 12 1 -0.000000080 -0.000000109 0.000000042 13 16 0.000006245 0.000008758 0.000002922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008758 RMS 0.000003458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009275 RMS 0.000003448 Search for a local minimum. Step number 9 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.41D-07 DEPred=-8.89D-10 R= 3.84D+02 Trust test= 3.84D+02 RLast= 7.63D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 1 -1 1 0 -1 0 Eigenvalues --- 0.00344 0.00491 0.01485 0.04499 0.05094 Eigenvalues --- 0.07327 0.07386 0.07694 0.07850 0.08216 Eigenvalues --- 0.11607 0.14630 0.15513 0.15908 0.15985 Eigenvalues --- 0.16011 0.16142 0.16276 0.17060 0.19181 Eigenvalues --- 0.21285 0.23054 0.25117 0.33113 0.34025 Eigenvalues --- 0.34572 0.34603 0.34609 0.34615 0.34633 Eigenvalues --- 0.34849 0.35550 0.38261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.32515 0.06593 0.38476 0.21972 0.00444 Iteration 1 RMS(Cart)= 0.00012633 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R2 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R3 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R4 3.44436 0.00000 -0.00002 0.00002 0.00000 3.44436 R5 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 R6 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R7 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R8 3.44430 0.00001 0.00002 0.00000 0.00001 3.44432 R9 2.06285 0.00000 0.00001 -0.00001 0.00000 2.06285 R10 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R11 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R12 3.44434 -0.00001 0.00000 -0.00002 -0.00002 3.44433 A1 1.93853 0.00000 -0.00001 0.00001 0.00000 1.93854 A2 1.93855 0.00000 -0.00001 0.00001 0.00000 1.93854 A3 1.92985 0.00000 0.00001 -0.00002 0.00000 1.92985 A4 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A5 1.87255 0.00000 0.00000 0.00001 0.00001 1.87256 A6 1.87256 0.00000 0.00000 -0.00001 -0.00001 1.87255 A7 1.93852 0.00000 0.00001 -0.00001 0.00000 1.93853 A8 1.93855 0.00000 -0.00001 0.00000 -0.00001 1.93854 A9 1.92987 0.00000 -0.00001 0.00002 0.00001 1.92988 A10 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A11 1.87253 0.00000 0.00002 -0.00002 0.00001 1.87253 A12 1.87257 0.00000 -0.00002 0.00001 -0.00001 1.87256 A13 1.93853 0.00000 0.00001 0.00000 0.00001 1.93854 A14 1.93853 0.00000 0.00000 0.00001 0.00001 1.93854 A15 1.92988 0.00000 -0.00001 -0.00001 -0.00001 1.92987 A16 1.90945 0.00000 0.00000 0.00000 0.00000 1.90944 A17 1.87255 0.00000 0.00001 -0.00001 0.00000 1.87254 A18 1.87256 0.00000 -0.00001 0.00001 0.00000 1.87256 A19 1.79394 0.00000 0.00001 -0.00001 0.00000 1.79395 A20 1.79395 -0.00001 0.00001 -0.00001 0.00000 1.79396 A21 1.79398 0.00001 -0.00001 0.00002 0.00000 1.79399 D1 -0.92904 -0.00001 -0.00023 -0.00002 -0.00025 -0.92929 D2 0.92996 0.00000 -0.00024 0.00000 -0.00024 0.92972 D3 1.18742 -0.00001 -0.00023 -0.00001 -0.00024 1.18718 D4 3.04642 0.00000 -0.00023 0.00000 -0.00023 3.04619 D5 -3.04553 0.00000 -0.00022 -0.00001 -0.00023 -3.04576 D6 -1.18652 0.00000 -0.00023 0.00000 -0.00023 -1.18675 D7 0.92970 -0.00001 -0.00018 0.00003 -0.00015 0.92956 D8 -0.92928 0.00000 -0.00019 0.00004 -0.00016 -0.92943 D9 3.04615 0.00000 -0.00016 0.00002 -0.00014 3.04601 D10 1.18717 0.00000 -0.00017 0.00003 -0.00014 1.18703 D11 -1.18680 0.00000 -0.00015 0.00001 -0.00014 -1.18694 D12 -3.04579 0.00000 -0.00016 0.00002 -0.00014 -3.04593 D13 -0.92970 0.00000 0.00000 0.00001 0.00001 -0.92969 D14 0.92927 0.00000 0.00001 0.00000 0.00001 0.92928 D15 1.18677 0.00000 0.00001 0.00000 0.00001 1.18678 D16 3.04574 0.00000 0.00002 -0.00001 0.00001 3.04576 D17 -3.04618 0.00000 0.00001 0.00000 0.00001 -3.04617 D18 -1.18721 0.00000 0.00002 -0.00001 0.00001 -1.18720 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000389 0.000060 NO RMS Displacement 0.000126 0.000040 NO Predicted change in Energy=-1.601324D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980525 -1.320209 0.264749 2 1 0 0.924197 -1.244509 1.352282 3 1 0 0.578842 -2.273729 -0.083655 4 1 0 2.009474 -1.211135 -0.083525 5 6 0 -1.633759 -0.188782 0.265006 6 1 0 -1.539893 -0.177844 1.352521 7 1 0 -2.258677 0.635889 -0.083314 8 1 0 -2.053898 -1.134385 -0.083200 9 6 0 0.653249 1.509562 0.264656 10 1 0 0.615713 1.423079 1.352189 11 1 0 1.679927 1.638210 -0.083646 12 1 0 0.044518 2.346199 -0.083789 13 16 0 -0.000101 0.000174 -0.520821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091618 0.000000 3 H 1.091757 1.800133 0.000000 4 H 1.091755 1.800133 1.782081 0.000000 5 C 2.848614 2.973192 3.060093 3.799976 0.000000 6 H 2.973340 2.685054 3.308228 3.965844 1.091614 7 H 3.799986 3.965794 4.064160 4.650657 1.091756 8 H 3.059955 3.307838 2.868698 4.064097 1.091755 9 C 2.848633 2.973424 3.800019 3.059863 2.848644 10 H 2.973423 2.685366 3.966030 3.308009 2.973245 11 H 3.059867 3.308034 4.063946 2.868339 3.799997 12 H 3.800018 3.966021 4.650724 4.063948 3.060131 13 S 1.822679 2.431477 2.386823 2.386816 1.822653 6 7 8 9 10 6 H 0.000000 7 H 1.800121 0.000000 8 H 1.800130 1.782079 0.000000 9 C 2.973324 3.060016 3.800014 0.000000 10 H 2.685068 3.307939 3.965828 1.091612 0.000000 11 H 3.965838 4.064142 4.650671 1.091757 1.800127 12 H 3.308193 2.868775 4.064212 1.091755 1.800125 13 S 2.431472 2.386778 2.386801 1.822660 2.431471 11 12 13 11 H 0.000000 12 H 1.782081 0.000000 13 S 2.386793 2.386801 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446220 1.582978 0.265000 2 1 0 0.420706 1.492136 1.352533 3 1 0 1.446496 1.847547 -0.083404 4 1 0 -0.268779 2.330915 -0.083273 5 6 0 1.147745 -1.177904 0.265257 6 1 0 1.081737 -1.110277 1.352772 7 1 0 0.876688 -2.176470 -0.083063 8 1 0 2.153030 -0.932783 -0.082948 9 6 0 -1.594041 -0.404997 0.264907 10 1 0 -1.502644 -0.381875 1.352440 11 1 0 -2.323149 0.329183 -0.083395 12 1 0 -1.884461 -1.398059 -0.083538 13 16 0 0.000052 -0.000049 -0.520569 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9058304 5.9057226 3.6638944 Standard basis: 6-31+G(d,p) (6D, 7F) There are 125 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 125 basis functions, 215 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9122309919 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=32380475. SCF Done: E(RB3LYP) = -517.684513339 A.U. after 9 cycles Convg = 0.4376D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003662 0.000009120 0.000000410 2 1 -0.000000763 -0.000001534 -0.000005237 3 1 0.000000501 0.000000392 -0.000000233 4 1 -0.000000453 0.000000863 -0.000000133 5 6 -0.000004252 0.000005268 -0.000001717 6 1 0.000002687 0.000000983 0.000005480 7 1 -0.000002220 -0.000001087 0.000000598 8 1 0.000000098 -0.000000164 -0.000000131 9 6 -0.000001456 0.000005491 -0.000001449 10 1 -0.000001372 0.000002198 0.000002505 11 1 -0.000000687 0.000001682 -0.000000168 12 1 -0.000000478 0.000000945 -0.000000643 13 16 0.000012056 -0.000024157 0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024157 RMS 0.000005073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011918 RMS 0.000003583 Search for a local minimum. Step number 10 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -3.80D-07 DEPred=-1.60D-09 R= 2.37D+02 Trust test= 2.37D+02 RLast= 6.77D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 1 -1 1 0 -1 0 Eigenvalues --- 0.00457 0.00868 0.01194 0.04778 0.05532 Eigenvalues --- 0.07214 0.07368 0.07702 0.07850 0.07935 Eigenvalues --- 0.13358 0.15556 0.15724 0.15904 0.15954 Eigenvalues --- 0.16053 0.16298 0.16424 0.17840 0.18956 Eigenvalues --- 0.22533 0.25308 0.31083 0.32913 0.34140 Eigenvalues --- 0.34565 0.34612 0.34614 0.34628 0.34670 Eigenvalues --- 0.34984 0.37374 0.72464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.25750 0.24721 0.07090 0.27626 0.14813 Iteration 1 RMS(Cart)= 0.00001728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06286 -0.00001 0.00000 0.00000 0.00000 2.06286 R2 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R3 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R4 3.44436 -0.00001 -0.00001 0.00000 -0.00001 3.44435 R5 2.06285 0.00001 0.00000 0.00000 0.00001 2.06286 R6 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R7 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R8 3.44432 0.00000 0.00000 0.00001 0.00001 3.44433 R9 2.06285 0.00000 0.00001 0.00000 0.00000 2.06285 R10 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R11 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R12 3.44433 0.00001 0.00001 -0.00001 0.00001 3.44434 A1 1.93854 0.00000 -0.00001 0.00000 0.00000 1.93853 A2 1.93854 0.00000 0.00000 0.00000 0.00000 1.93854 A3 1.92985 0.00000 0.00001 -0.00001 0.00000 1.92985 A4 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A5 1.87256 0.00000 -0.00001 0.00000 0.00000 1.87256 A6 1.87255 0.00000 0.00000 0.00000 0.00000 1.87256 A7 1.93853 0.00000 0.00001 -0.00001 0.00000 1.93853 A8 1.93854 0.00000 0.00000 0.00000 0.00000 1.93854 A9 1.92988 0.00000 -0.00001 0.00000 -0.00001 1.92987 A10 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A11 1.87253 0.00000 0.00001 0.00001 0.00002 1.87255 A12 1.87256 0.00000 0.00000 0.00000 0.00000 1.87256 A13 1.93854 0.00000 0.00000 0.00000 0.00000 1.93854 A14 1.93854 0.00000 -0.00001 0.00000 -0.00001 1.93853 A15 1.92987 0.00000 0.00001 0.00000 0.00000 1.92987 A16 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A17 1.87254 0.00000 0.00001 0.00000 0.00001 1.87255 A18 1.87256 0.00000 -0.00001 0.00000 0.00000 1.87255 A19 1.79395 0.00000 0.00001 0.00000 0.00001 1.79395 A20 1.79396 0.00001 0.00001 0.00001 0.00001 1.79397 A21 1.79399 -0.00001 -0.00001 0.00000 -0.00002 1.79397 D1 -0.92929 0.00001 0.00001 0.00000 0.00002 -0.92927 D2 0.92972 0.00000 0.00000 0.00000 0.00001 0.92973 D3 1.18718 0.00000 0.00001 0.00000 0.00001 1.18719 D4 3.04619 0.00000 0.00000 0.00000 0.00000 3.04619 D5 -3.04576 0.00000 0.00001 0.00001 0.00001 -3.04575 D6 -1.18675 0.00000 0.00000 0.00000 0.00000 -1.18675 D7 0.92956 0.00000 -0.00002 -0.00001 -0.00003 0.92953 D8 -0.92943 0.00000 -0.00002 -0.00001 -0.00004 -0.92947 D9 3.04601 0.00000 -0.00001 -0.00001 -0.00002 3.04599 D10 1.18703 0.00000 -0.00002 -0.00002 -0.00003 1.18699 D11 -1.18694 0.00000 -0.00001 -0.00001 -0.00001 -1.18696 D12 -3.04593 0.00000 -0.00001 -0.00001 -0.00003 -3.04596 D13 -0.92969 0.00000 -0.00001 0.00001 0.00000 -0.92970 D14 0.92928 0.00000 -0.00001 0.00001 0.00000 0.92929 D15 1.18678 0.00000 -0.00001 0.00001 0.00000 1.18678 D16 3.04576 0.00000 0.00000 0.00001 0.00001 3.04576 D17 -3.04617 0.00000 0.00000 0.00001 0.00000 -3.04617 D18 -1.18720 0.00000 0.00000 0.00000 0.00001 -1.18719 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000038 0.000060 YES RMS Displacement 0.000017 0.000040 YES Predicted change in Energy=-5.590204D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8227 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0918 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0918 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8227 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0918 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0918 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8227 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.07 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0703 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.5722 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4032 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2898 -DE/DX = 0.0 ! ! A6 A(4,1,13) 107.2894 -DE/DX = 0.0 ! ! A7 A(6,5,7) 111.0694 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0703 -DE/DX = 0.0 ! ! A9 A(6,5,13) 110.5739 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.403 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2883 -DE/DX = 0.0 ! ! A12 A(8,5,13) 107.29 -DE/DX = 0.0 ! ! A13 A(10,9,11) 111.07 -DE/DX = 0.0 ! ! A14 A(10,9,12) 111.0699 -DE/DX = 0.0 ! ! A15 A(10,9,13) 110.5734 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.4031 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.2889 -DE/DX = 0.0 ! ! A18 A(12,9,13) 107.2896 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7855 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7862 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.7878 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) -53.2443 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 53.2691 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) 68.0206 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) 174.534 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) -174.5092 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) -67.9958 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 53.2596 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) -53.2526 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) 174.5237 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) 68.0115 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) -68.0068 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -174.5189 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) -53.2676 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) 53.244 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) 67.9973 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) 174.509 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) -174.5329 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) -68.0213 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980525 -1.320209 0.264749 2 1 0 0.924197 -1.244509 1.352282 3 1 0 0.578842 -2.273729 -0.083655 4 1 0 2.009474 -1.211135 -0.083525 5 6 0 -1.633759 -0.188782 0.265006 6 1 0 -1.539893 -0.177844 1.352521 7 1 0 -2.258677 0.635889 -0.083314 8 1 0 -2.053898 -1.134385 -0.083200 9 6 0 0.653249 1.509562 0.264656 10 1 0 0.615713 1.423079 1.352189 11 1 0 1.679927 1.638210 -0.083646 12 1 0 0.044518 2.346199 -0.083789 13 16 0 -0.000101 0.000174 -0.520821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091618 0.000000 3 H 1.091757 1.800133 0.000000 4 H 1.091755 1.800133 1.782081 0.000000 5 C 2.848614 2.973192 3.060093 3.799976 0.000000 6 H 2.973340 2.685054 3.308228 3.965844 1.091614 7 H 3.799986 3.965794 4.064160 4.650657 1.091756 8 H 3.059955 3.307838 2.868698 4.064097 1.091755 9 C 2.848633 2.973424 3.800019 3.059863 2.848644 10 H 2.973423 2.685366 3.966030 3.308009 2.973245 11 H 3.059867 3.308034 4.063946 2.868339 3.799997 12 H 3.800018 3.966021 4.650724 4.063948 3.060131 13 S 1.822679 2.431477 2.386823 2.386816 1.822653 6 7 8 9 10 6 H 0.000000 7 H 1.800121 0.000000 8 H 1.800130 1.782079 0.000000 9 C 2.973324 3.060016 3.800014 0.000000 10 H 2.685068 3.307939 3.965828 1.091612 0.000000 11 H 3.965838 4.064142 4.650671 1.091757 1.800127 12 H 3.308193 2.868775 4.064212 1.091755 1.800125 13 S 2.431472 2.386778 2.386801 1.822660 2.431471 11 12 13 11 H 0.000000 12 H 1.782081 0.000000 13 S 2.386793 2.386801 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446220 1.582978 0.265000 2 1 0 0.420706 1.492136 1.352533 3 1 0 1.446496 1.847547 -0.083404 4 1 0 -0.268779 2.330915 -0.083273 5 6 0 1.147745 -1.177904 0.265257 6 1 0 1.081737 -1.110277 1.352772 7 1 0 0.876688 -2.176470 -0.083063 8 1 0 2.153030 -0.932783 -0.082948 9 6 0 -1.594041 -0.404997 0.264907 10 1 0 -1.502644 -0.381875 1.352440 11 1 0 -2.323149 0.329183 -0.083395 12 1 0 -1.884461 -1.398059 -0.083538 13 16 0 0.000052 -0.000049 -0.520569 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9058304 5.9057226 3.6638944 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.17090 -10.41937 -10.41937 -10.41937 -8.22792 Alpha occ. eigenvalues -- -6.19065 -6.19065 -6.18456 -1.07027 -0.92216 Alpha occ. eigenvalues -- -0.92216 -0.81332 -0.66969 -0.66335 -0.66335 Alpha occ. eigenvalues -- -0.62334 -0.62333 -0.60383 -0.58194 -0.58193 Alpha occ. eigenvalues -- -0.51613 Alpha virt. eigenvalues -- -0.18271 -0.18270 -0.15853 -0.14480 -0.11158 Alpha virt. eigenvalues -- -0.10860 -0.10860 -0.08329 -0.08329 -0.06374 Alpha virt. eigenvalues -- -0.06374 -0.05149 -0.04136 -0.04135 -0.03873 Alpha virt. eigenvalues -- -0.02905 -0.02903 -0.02499 0.01426 0.01789 Alpha virt. eigenvalues -- 0.01790 0.04850 0.06310 0.06311 0.08567 Alpha virt. eigenvalues -- 0.15191 0.15191 0.18906 0.27131 0.27131 Alpha virt. eigenvalues -- 0.30591 0.33133 0.33134 0.38119 0.46141 Alpha virt. eigenvalues -- 0.47349 0.47350 0.57895 0.58017 0.58018 Alpha virt. eigenvalues -- 0.59437 0.60952 0.61899 0.61900 0.72941 Alpha virt. eigenvalues -- 0.72942 0.76400 0.77846 0.77954 0.77956 Alpha virt. eigenvalues -- 0.79968 0.79968 0.91020 0.93812 0.93813 Alpha virt. eigenvalues -- 1.11301 1.12352 1.12354 1.22281 1.24271 Alpha virt. eigenvalues -- 1.24272 1.33194 1.33194 1.44667 1.78256 Alpha virt. eigenvalues -- 1.82106 1.82107 1.82470 1.83674 1.87014 Alpha virt. eigenvalues -- 1.87014 1.90110 1.90111 1.91873 1.95001 Alpha virt. eigenvalues -- 1.95002 2.15272 2.15574 2.15574 2.16448 Alpha virt. eigenvalues -- 2.17463 2.17463 2.38808 2.42609 2.42609 Alpha virt. eigenvalues -- 2.59759 2.59759 2.62635 2.64079 2.64655 Alpha virt. eigenvalues -- 2.64655 3.01742 3.03759 3.03759 3.19281 Alpha virt. eigenvalues -- 3.21878 3.21879 3.22986 3.23296 3.23296 Alpha virt. eigenvalues -- 3.73493 4.21378 4.25204 4.25204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451659 0.365686 0.394521 0.394520 0.039411 -0.012008 2 H 0.365686 0.467448 -0.019196 -0.019194 -0.012007 0.003186 3 H 0.394521 -0.019196 0.443072 -0.014319 0.002086 -0.000256 4 H 0.394520 -0.019194 -0.014319 0.443084 0.011192 0.000000 5 C 0.039411 -0.012007 0.002086 0.011192 5.451647 0.365690 6 H -0.012008 0.003186 -0.000256 0.000000 0.365690 0.467445 7 H 0.011190 0.000000 0.000014 -0.000054 0.394521 -0.019195 8 H 0.002095 -0.000256 0.001349 0.000014 0.394522 -0.019194 9 C 0.039442 -0.012005 0.011188 0.002091 0.039409 -0.012007 10 H -0.012003 0.003184 0.000000 -0.000256 -0.012007 0.003186 11 H 0.002092 -0.000256 0.000014 0.001350 0.011193 0.000000 12 H 0.011188 0.000000 -0.000054 0.000014 0.002086 -0.000256 13 S -0.059162 -0.001789 -0.055866 -0.055876 -0.059125 -0.001791 7 8 9 10 11 12 1 C 0.011190 0.002095 0.039442 -0.012003 0.002092 0.011188 2 H 0.000000 -0.000256 -0.012005 0.003184 -0.000256 0.000000 3 H 0.000014 0.001349 0.011188 0.000000 0.000014 -0.000054 4 H -0.000054 0.000014 0.002091 -0.000256 0.001350 0.000014 5 C 0.394521 0.394522 0.039409 -0.012007 0.011193 0.002086 6 H -0.019195 -0.019194 -0.012007 0.003186 0.000000 -0.000256 7 H 0.443079 -0.014318 0.002093 -0.000256 0.000014 0.001349 8 H -0.014318 0.443074 0.011191 0.000000 -0.000054 0.000014 9 C 0.002093 0.011191 5.451658 0.365688 0.394521 0.394522 10 H -0.000256 0.000000 0.365688 0.467444 -0.019195 -0.019196 11 H 0.000014 -0.000054 0.394521 -0.019195 0.443082 -0.014318 12 H 0.001349 0.000014 0.394522 -0.019196 -0.014318 0.443068 13 S -0.055878 -0.055878 -0.059150 -0.001793 -0.055880 -0.055868 13 1 C -0.059162 2 H -0.001789 3 H -0.055866 4 H -0.055876 5 C -0.059125 6 H -0.001791 7 H -0.055878 8 H -0.055878 9 C -0.059150 10 H -0.001793 11 H -0.055880 12 H -0.055868 13 S 15.732425 Mulliken atomic charges: 1 1 C -0.628632 2 H 0.225200 3 H 0.237448 4 H 0.237435 5 C -0.628617 6 H 0.225201 7 H 0.237442 8 H 0.237443 9 C -0.628640 10 H 0.225204 11 H 0.237437 12 H 0.237450 13 S 0.785631 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071450 5 C 0.071468 9 C 0.071451 13 S 0.785631 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 414.5515 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.9255 Tot= 0.9255 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0809 YY= -23.0812 ZZ= -30.8040 XY= 0.0000 XZ= 0.0008 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5744 YY= 2.5742 ZZ= -5.1486 XY= 0.0000 XZ= 0.0008 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1898 YYY= 2.0259 ZZZ= 5.1852 XYY= 2.1896 XXY= -2.0255 XXZ= -0.9362 XZZ= -0.0002 YZZ= -0.0003 YYZ= -0.9361 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -197.3510 YYYY= -197.3491 ZZZZ= -77.6795 XXXY= 0.0002 XXXZ= -1.9541 YYYX= -0.0002 YYYZ= 1.8058 ZZZX= -0.0078 ZZZY= 0.0036 XXYY= -65.7818 XXZZ= -51.2659 YYZZ= -51.2648 XXYZ= -1.8011 YYXZ= 1.9462 ZZXY= 0.0007 N-N= 1.859122309919D+02 E-N=-1.583354804181D+03 KE= 5.150938321560D+02 1\1\GINC-CX1-15-36-1\FOpt\RB3LYP\6-31+G(d,p)\C3H9S1(1+)\SCAN-USER-1\19 -Nov-2012\0\\# opt=tight freq b3lyp/6-31+g(d,p) geom=connectivity inte gral=grid=ultrafine\\[S(CH3)3] FREQ\\1,1\C,0.9805245664,-1.3202090516, 0.2647490692\H,0.9241974878,-1.2445093981,1.3522816241\H,0.5788422364, -2.2737287883,-0.083655137\H,2.0094736126,-1.2111345983,-0.0835246187\ C,-1.6337587298,-0.1887820645,0.2650056326\H,-1.5398928851,-0.17784361 58,1.3525210261\H,-2.2586771671,0.6358891449,-0.0833139858\H,-2.053898 4569,-1.1343849467,-0.0831998505\C,0.6532488856,1.5095615231,0.2646555 859\H,0.6157133817,1.4230788664,1.3521891062\H,1.6799273964,1.63821032 83,-0.0836461428\H,0.0445180145,2.3461992298,-0.0837894899\S,-0.000101 3426,0.0001743707,-0.5208208194\\Version=EM64L-G09RevC.01\State=1-A\HF =-517.6845133\RMSD=4.376e-09\RMSF=5.073e-06\Dipole=0.000042,0.0000251, 0.3641203\Quadrupole=1.9138872,1.9139586,-3.8278457,0.0000995,-0.00067 81,-0.0002602\PG=C01 [X(C3H9S1)]\\@ SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 19 minutes 16.8 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 22:44:50 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d,p) Fre q ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=111,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 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; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk -------------- [S(CH3)3] FREQ -------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9805245664,-1.3202090516,0.2647490692 H,0,0.9241974878,-1.2445093981,1.3522816241 H,0,0.5788422364,-2.2737287883,-0.083655137 H,0,2.0094736126,-1.2111345983,-0.0835246187 C,0,-1.6337587298,-0.1887820645,0.2650056326 H,0,-1.5398928851,-0.1778436158,1.3525210261 H,0,-2.2586771671,0.6358891449,-0.0833139858 H,0,-2.0538984569,-1.1343849467,-0.0831998505 C,0,0.6532488856,1.5095615231,0.2646555859 H,0,0.6157133817,1.4230788664,1.3521891062 H,0,1.6799273964,1.6382103283,-0.0836461428 H,0,0.0445180145,2.3461992298,-0.0837894899 S,0,-0.0001013426,0.0001743707,-0.5208208194 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0918 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0918 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.8227 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0916 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0918 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0918 calculate D2E/DX2 analytically ! ! R8 R(5,13) 1.8227 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0916 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0918 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0918 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.8227 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.07 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.0703 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 110.5722 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4032 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 107.2898 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 107.2894 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 111.0694 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 111.0703 calculate D2E/DX2 analytically ! ! A9 A(6,5,13) 110.5739 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.403 calculate D2E/DX2 analytically ! ! A11 A(7,5,13) 107.2883 calculate D2E/DX2 analytically ! ! A12 A(8,5,13) 107.29 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 111.07 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 111.0699 calculate D2E/DX2 analytically ! ! A15 A(10,9,13) 110.5734 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 109.4031 calculate D2E/DX2 analytically ! ! A17 A(11,9,13) 107.2889 calculate D2E/DX2 analytically ! ! A18 A(12,9,13) 107.2896 calculate D2E/DX2 analytically ! ! A19 A(1,13,5) 102.7855 calculate D2E/DX2 analytically ! ! A20 A(1,13,9) 102.7862 calculate D2E/DX2 analytically ! ! A21 A(5,13,9) 102.7878 calculate D2E/DX2 analytically ! ! D1 D(2,1,13,5) -53.2443 calculate D2E/DX2 analytically ! ! D2 D(2,1,13,9) 53.2691 calculate D2E/DX2 analytically ! ! D3 D(3,1,13,5) 68.0206 calculate D2E/DX2 analytically ! ! D4 D(3,1,13,9) 174.534 calculate D2E/DX2 analytically ! ! D5 D(4,1,13,5) -174.5092 calculate D2E/DX2 analytically ! ! D6 D(4,1,13,9) -67.9958 calculate D2E/DX2 analytically ! ! D7 D(6,5,13,1) 53.2596 calculate D2E/DX2 analytically ! ! D8 D(6,5,13,9) -53.2526 calculate D2E/DX2 analytically ! ! D9 D(7,5,13,1) 174.5237 calculate D2E/DX2 analytically ! ! D10 D(7,5,13,9) 68.0115 calculate D2E/DX2 analytically ! ! D11 D(8,5,13,1) -68.0068 calculate D2E/DX2 analytically ! ! D12 D(8,5,13,9) -174.5189 calculate D2E/DX2 analytically ! ! D13 D(10,9,13,1) -53.2676 calculate D2E/DX2 analytically ! ! D14 D(10,9,13,5) 53.244 calculate D2E/DX2 analytically ! ! D15 D(11,9,13,1) 67.9973 calculate D2E/DX2 analytically ! ! D16 D(11,9,13,5) 174.509 calculate D2E/DX2 analytically ! ! D17 D(12,9,13,1) -174.5329 calculate D2E/DX2 analytically ! ! D18 D(12,9,13,5) -68.0213 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980525 -1.320209 0.264749 2 1 0 0.924197 -1.244509 1.352282 3 1 0 0.578842 -2.273729 -0.083655 4 1 0 2.009474 -1.211135 -0.083525 5 6 0 -1.633759 -0.188782 0.265006 6 1 0 -1.539893 -0.177844 1.352521 7 1 0 -2.258677 0.635889 -0.083314 8 1 0 -2.053898 -1.134385 -0.083200 9 6 0 0.653249 1.509562 0.264656 10 1 0 0.615713 1.423079 1.352189 11 1 0 1.679927 1.638210 -0.083646 12 1 0 0.044518 2.346199 -0.083789 13 16 0 -0.000101 0.000174 -0.520821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091618 0.000000 3 H 1.091757 1.800133 0.000000 4 H 1.091755 1.800133 1.782081 0.000000 5 C 2.848614 2.973192 3.060093 3.799976 0.000000 6 H 2.973340 2.685054 3.308228 3.965844 1.091614 7 H 3.799986 3.965794 4.064160 4.650657 1.091756 8 H 3.059955 3.307838 2.868698 4.064097 1.091755 9 C 2.848633 2.973424 3.800019 3.059863 2.848644 10 H 2.973423 2.685366 3.966030 3.308009 2.973245 11 H 3.059867 3.308034 4.063946 2.868339 3.799997 12 H 3.800018 3.966021 4.650724 4.063948 3.060131 13 S 1.822679 2.431477 2.386823 2.386816 1.822653 6 7 8 9 10 6 H 0.000000 7 H 1.800121 0.000000 8 H 1.800130 1.782079 0.000000 9 C 2.973324 3.060016 3.800014 0.000000 10 H 2.685068 3.307939 3.965828 1.091612 0.000000 11 H 3.965838 4.064142 4.650671 1.091757 1.800127 12 H 3.308193 2.868775 4.064212 1.091755 1.800125 13 S 2.431472 2.386778 2.386801 1.822660 2.431471 11 12 13 11 H 0.000000 12 H 1.782081 0.000000 13 S 2.386793 2.386801 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446220 1.582978 0.265000 2 1 0 0.420706 1.492136 1.352533 3 1 0 1.446496 1.847547 -0.083404 4 1 0 -0.268779 2.330915 -0.083273 5 6 0 1.147745 -1.177904 0.265257 6 1 0 1.081737 -1.110277 1.352772 7 1 0 0.876688 -2.176470 -0.083063 8 1 0 2.153030 -0.932783 -0.082948 9 6 0 -1.594041 -0.404997 0.264907 10 1 0 -1.502644 -0.381875 1.352440 11 1 0 -2.323149 0.329183 -0.083395 12 1 0 -1.884461 -1.398059 -0.083538 13 16 0 0.000052 -0.000049 -0.520569 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9058304 5.9057226 3.6638944 Standard basis: 6-31+G(d,p) (6D, 7F) There are 125 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 125 basis functions, 215 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9122309919 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 125 RedAO= T NBF= 125 NBsUse= 125 1.00D-06 NBFU= 125 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=32380475. SCF Done: E(RB3LYP) = -517.684513339 A.U. after 1 cycles Convg = 0.1996D-08 -V/T = 2.0050 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 125 NOA= 21 NOB= 21 NVA= 104 NVB= 104 **** Warning!!: The largest alpha MO coefficient is 0.62423020D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=31836901. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=5. 39 vectors produced by pass 0 Test12= 5.20D-15 2.38D-09 XBig12= 3.82D+01 2.75D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.20D-15 2.38D-09 XBig12= 2.83D+00 5.32D-01. 39 vectors produced by pass 2 Test12= 5.20D-15 2.38D-09 XBig12= 5.02D-02 5.92D-02. 39 vectors produced by pass 3 Test12= 5.20D-15 2.38D-09 XBig12= 8.17D-05 2.66D-03. 39 vectors produced by pass 4 Test12= 5.20D-15 2.38D-09 XBig12= 8.03D-08 6.17D-05. 15 vectors produced by pass 5 Test12= 5.20D-15 2.38D-09 XBig12= 3.55D-11 1.19D-06. 3 vectors produced by pass 6 Test12= 5.20D-15 2.38D-09 XBig12= 1.47D-14 3.09D-08. Inverted reduced A of dimension 213 with in-core refinement. Isotropic polarizability for W= 0.000000 50.27 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.17090 -10.41937 -10.41937 -10.41937 -8.22792 Alpha occ. eigenvalues -- -6.19065 -6.19065 -6.18456 -1.07027 -0.92216 Alpha occ. eigenvalues -- -0.92216 -0.81332 -0.66969 -0.66335 -0.66335 Alpha occ. eigenvalues -- -0.62334 -0.62333 -0.60383 -0.58194 -0.58193 Alpha occ. eigenvalues -- -0.51613 Alpha virt. eigenvalues -- -0.18271 -0.18270 -0.15853 -0.14480 -0.11158 Alpha virt. eigenvalues -- -0.10860 -0.10860 -0.08329 -0.08329 -0.06374 Alpha virt. eigenvalues -- -0.06374 -0.05149 -0.04136 -0.04135 -0.03873 Alpha virt. eigenvalues -- -0.02905 -0.02903 -0.02499 0.01426 0.01789 Alpha virt. eigenvalues -- 0.01790 0.04850 0.06310 0.06311 0.08567 Alpha virt. eigenvalues -- 0.15191 0.15191 0.18906 0.27131 0.27131 Alpha virt. eigenvalues -- 0.30591 0.33133 0.33134 0.38119 0.46141 Alpha virt. eigenvalues -- 0.47349 0.47350 0.57895 0.58017 0.58018 Alpha virt. eigenvalues -- 0.59437 0.60952 0.61899 0.61900 0.72941 Alpha virt. eigenvalues -- 0.72942 0.76400 0.77846 0.77954 0.77956 Alpha virt. eigenvalues -- 0.79968 0.79968 0.91020 0.93812 0.93813 Alpha virt. eigenvalues -- 1.11301 1.12352 1.12354 1.22281 1.24271 Alpha virt. eigenvalues -- 1.24272 1.33194 1.33194 1.44667 1.78256 Alpha virt. eigenvalues -- 1.82106 1.82107 1.82470 1.83674 1.87014 Alpha virt. eigenvalues -- 1.87014 1.90110 1.90111 1.91873 1.95001 Alpha virt. eigenvalues -- 1.95002 2.15272 2.15574 2.15574 2.16448 Alpha virt. eigenvalues -- 2.17463 2.17463 2.38808 2.42609 2.42609 Alpha virt. eigenvalues -- 2.59759 2.59759 2.62635 2.64079 2.64655 Alpha virt. eigenvalues -- 2.64655 3.01742 3.03759 3.03759 3.19281 Alpha virt. eigenvalues -- 3.21878 3.21879 3.22986 3.23296 3.23296 Alpha virt. eigenvalues -- 3.73493 4.21378 4.25204 4.25204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451659 0.365686 0.394521 0.394520 0.039411 -0.012008 2 H 0.365686 0.467448 -0.019196 -0.019194 -0.012007 0.003186 3 H 0.394521 -0.019196 0.443072 -0.014319 0.002086 -0.000256 4 H 0.394520 -0.019194 -0.014319 0.443084 0.011192 0.000000 5 C 0.039411 -0.012007 0.002086 0.011192 5.451648 0.365690 6 H -0.012008 0.003186 -0.000256 0.000000 0.365690 0.467445 7 H 0.011190 0.000000 0.000014 -0.000054 0.394521 -0.019195 8 H 0.002095 -0.000256 0.001349 0.000014 0.394522 -0.019194 9 C 0.039442 -0.012005 0.011188 0.002091 0.039409 -0.012007 10 H -0.012003 0.003184 0.000000 -0.000256 -0.012007 0.003186 11 H 0.002092 -0.000256 0.000014 0.001350 0.011193 0.000000 12 H 0.011188 0.000000 -0.000054 0.000014 0.002086 -0.000256 13 S -0.059162 -0.001789 -0.055866 -0.055876 -0.059125 -0.001791 7 8 9 10 11 12 1 C 0.011190 0.002095 0.039442 -0.012003 0.002092 0.011188 2 H 0.000000 -0.000256 -0.012005 0.003184 -0.000256 0.000000 3 H 0.000014 0.001349 0.011188 0.000000 0.000014 -0.000054 4 H -0.000054 0.000014 0.002091 -0.000256 0.001350 0.000014 5 C 0.394521 0.394522 0.039409 -0.012007 0.011193 0.002086 6 H -0.019195 -0.019194 -0.012007 0.003186 0.000000 -0.000256 7 H 0.443079 -0.014318 0.002093 -0.000256 0.000014 0.001349 8 H -0.014318 0.443074 0.011191 0.000000 -0.000054 0.000014 9 C 0.002093 0.011191 5.451657 0.365688 0.394521 0.394522 10 H -0.000256 0.000000 0.365688 0.467444 -0.019195 -0.019196 11 H 0.000014 -0.000054 0.394521 -0.019195 0.443082 -0.014318 12 H 0.001349 0.000014 0.394522 -0.019196 -0.014318 0.443068 13 S -0.055878 -0.055878 -0.059150 -0.001793 -0.055880 -0.055868 13 1 C -0.059162 2 H -0.001789 3 H -0.055866 4 H -0.055876 5 C -0.059125 6 H -0.001791 7 H -0.055878 8 H -0.055878 9 C -0.059150 10 H -0.001793 11 H -0.055880 12 H -0.055868 13 S 15.732425 Mulliken atomic charges: 1 1 C -0.628632 2 H 0.225200 3 H 0.237448 4 H 0.237435 5 C -0.628618 6 H 0.225201 7 H 0.237442 8 H 0.237443 9 C -0.628640 10 H 0.225204 11 H 0.237437 12 H 0.237450 13 S 0.785631 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071450 5 C 0.071468 9 C 0.071451 13 S 0.785631 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.002375 2 H 0.043888 3 H 0.081038 4 H 0.081029 5 C 0.002375 6 H 0.043893 7 H 0.081037 8 H 0.081040 9 C 0.002352 10 H 0.043890 11 H 0.081035 12 H 0.081042 13 S 0.375005 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.208330 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.208345 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.208319 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.375005 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 414.5515 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.9255 Tot= 0.9255 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0809 YY= -23.0812 ZZ= -30.8040 XY= 0.0000 XZ= 0.0008 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5744 YY= 2.5741 ZZ= -5.1486 XY= 0.0000 XZ= 0.0008 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1898 YYY= 2.0259 ZZZ= 5.1852 XYY= 2.1896 XXY= -2.0255 XXZ= -0.9362 XZZ= -0.0002 YZZ= -0.0003 YYZ= -0.9361 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -197.3510 YYYY= -197.3491 ZZZZ= -77.6795 XXXY= 0.0002 XXXZ= -1.9541 YYYX= -0.0002 YYYZ= 1.8058 ZZZX= -0.0078 ZZZY= 0.0036 XXYY= -65.7818 XXZZ= -51.2659 YYZZ= -51.2648 XXYZ= -1.8011 YYXZ= 1.9462 ZZXY= 0.0007 N-N= 1.859122309919D+02 E-N=-1.583354804457D+03 KE= 5.150938322644D+02 Exact polarizability: 54.513 0.001 54.513 0.001 -0.001 41.792 Approx polarizability: 74.906 0.000 74.905 0.002 0.000 61.451 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.0392 -1.1614 -0.0034 -0.0033 0.0010 16.1748 Low frequencies --- 160.5961 198.1711 198.5242 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 160.5950 198.1706 198.5236 Red. masses -- 1.0177 1.0387 1.0388 Frc consts -- 0.0155 0.0240 0.0241 IR Inten -- 0.0000 0.0563 0.0562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 0.00 2 1 -0.33 0.09 0.00 0.06 0.02 -0.03 0.42 -0.12 0.00 3 1 0.12 -0.15 0.26 -0.03 0.03 -0.10 -0.20 0.25 -0.35 4 1 0.18 0.07 -0.26 -0.04 -0.02 -0.01 -0.30 -0.11 0.36 5 6 0.01 0.01 0.00 0.00 0.01 0.02 -0.01 0.00 0.03 6 1 0.25 0.24 0.00 -0.27 -0.23 0.02 0.17 0.21 0.03 7 1 -0.19 -0.03 0.27 0.25 0.03 -0.25 -0.19 -0.03 0.26 8 1 -0.03 -0.19 -0.27 0.05 0.25 0.32 -0.03 -0.19 -0.17 9 6 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 -0.04 10 1 0.08 -0.34 0.00 0.12 -0.39 0.01 0.01 -0.17 -0.03 11 1 0.07 0.18 0.26 0.11 0.28 0.35 0.05 0.11 0.08 12 1 -0.15 0.12 -0.26 -0.23 0.19 -0.31 -0.09 0.08 -0.19 13 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 4 5 6 A A A Frequencies -- 255.7132 255.9039 286.7491 Red. masses -- 2.5334 2.5332 2.8027 Frc consts -- 0.0976 0.0977 0.1358 IR Inten -- 0.1018 0.1031 0.0315 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.14 0.06 0.23 -0.03 -0.02 -0.03 -0.12 0.10 2 1 0.04 -0.22 0.05 0.37 -0.05 -0.01 -0.11 -0.39 0.08 3 1 0.04 -0.17 0.08 0.25 -0.27 -0.15 -0.01 -0.04 0.24 4 1 0.07 -0.06 0.14 0.37 0.15 0.09 -0.01 -0.04 0.25 5 6 0.19 0.14 -0.02 -0.04 0.13 0.06 -0.09 0.09 0.10 6 1 0.30 0.21 -0.01 -0.07 0.21 0.05 -0.28 0.29 0.08 7 1 0.40 0.05 0.09 0.04 0.08 0.14 -0.03 0.03 0.25 8 1 0.09 0.36 -0.14 -0.05 0.17 0.07 -0.03 0.03 0.25 9 6 -0.13 0.14 -0.04 -0.05 -0.19 -0.04 0.12 0.03 0.10 10 1 -0.21 0.22 -0.04 -0.08 -0.30 -0.04 0.39 0.10 0.08 11 1 0.03 0.25 -0.16 -0.17 -0.28 0.01 0.04 0.01 0.25 12 1 -0.28 0.17 0.01 0.15 -0.20 -0.17 0.04 0.01 0.24 13 16 -0.05 -0.08 0.00 -0.08 0.05 0.00 0.00 0.00 -0.17 7 8 9 A A A Frequencies -- 623.1147 703.5983 704.1025 Red. masses -- 4.9016 6.1054 6.1078 Frc consts -- 1.1213 1.7808 1.7840 IR Inten -- 2.3348 1.1945 1.1935 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.28 0.11 0.08 0.18 0.09 0.08 0.34 0.15 2 1 0.03 0.09 0.09 -0.02 0.14 0.08 0.09 0.20 0.14 3 1 0.10 0.27 0.16 0.07 0.32 0.15 0.10 0.14 0.09 4 1 0.05 0.28 0.16 -0.06 0.00 0.01 0.09 0.36 0.18 5 6 0.20 -0.21 0.11 -0.28 0.28 -0.18 -0.03 -0.03 0.00 6 1 0.07 -0.07 0.09 -0.18 0.18 -0.17 0.04 0.04 0.00 7 1 0.18 -0.22 0.16 -0.19 0.25 -0.16 0.17 -0.11 0.08 8 1 0.21 -0.19 0.16 -0.24 0.19 -0.16 -0.10 0.18 -0.08 9 6 -0.28 -0.07 0.11 -0.18 -0.08 0.09 0.34 0.07 -0.15 10 1 -0.09 -0.02 0.09 -0.14 0.02 0.08 0.20 0.08 -0.14 11 1 -0.28 -0.05 0.16 0.00 0.06 0.01 0.36 0.08 -0.18 12 1 -0.27 -0.09 0.16 -0.32 -0.06 0.15 0.15 0.10 -0.10 13 16 0.00 0.00 -0.16 0.17 -0.18 0.00 -0.18 -0.17 0.00 10 11 12 A A A Frequencies -- 914.9485 956.2069 956.5443 Red. masses -- 1.1573 1.1709 1.1709 Frc consts -- 0.5708 0.6308 0.6312 IR Inten -- 0.0000 0.8781 0.8797 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 -0.02 0.02 -0.04 0.02 0.02 -0.07 2 1 -0.17 0.05 0.00 0.00 -0.30 -0.07 -0.18 -0.46 -0.12 3 1 0.00 0.37 0.12 0.05 -0.08 0.08 0.09 0.23 0.28 4 1 -0.19 -0.31 -0.12 0.08 0.23 0.20 -0.05 0.08 0.21 5 6 -0.05 -0.05 0.00 -0.02 0.02 0.08 0.02 0.02 0.00 6 1 0.13 0.12 0.00 0.40 -0.41 0.14 -0.07 -0.07 0.00 7 1 0.32 -0.19 0.12 -0.08 0.17 -0.28 -0.15 0.09 -0.07 8 1 -0.18 0.32 -0.12 -0.16 0.09 -0.28 0.09 -0.16 0.07 9 6 -0.02 0.07 0.00 -0.02 0.02 -0.04 0.02 0.02 0.07 10 1 0.04 -0.17 0.00 0.30 -0.01 -0.07 -0.47 -0.17 0.12 11 1 -0.32 -0.18 0.12 -0.23 -0.07 0.20 0.08 -0.05 -0.21 12 1 0.37 -0.01 -0.12 0.08 -0.05 0.08 0.23 0.08 -0.28 13 16 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 13 14 15 A A A Frequencies -- 1069.0769 1069.1498 1073.0190 Red. masses -- 1.3314 1.3310 1.3710 Frc consts -- 0.8966 0.8964 0.9300 IR Inten -- 10.5791 10.5672 8.9083 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.04 -0.10 0.03 0.02 -0.01 -0.03 0.08 2 1 -0.04 0.23 0.07 0.24 0.03 0.03 0.11 0.40 0.12 3 1 -0.03 0.14 -0.04 -0.04 -0.46 -0.17 -0.09 -0.11 -0.21 4 1 -0.09 -0.24 -0.15 0.21 0.36 0.08 0.02 -0.14 -0.22 5 6 0.08 0.08 -0.01 0.00 -0.02 -0.05 -0.02 0.02 0.08 6 1 -0.19 -0.15 -0.01 -0.14 0.18 -0.07 0.30 -0.30 0.12 7 1 -0.40 0.25 -0.13 0.07 -0.09 0.12 -0.05 0.13 -0.22 8 1 0.26 -0.41 0.15 0.04 0.01 0.08 -0.13 0.05 -0.22 9 6 -0.02 0.07 -0.04 -0.02 0.09 0.03 0.03 0.01 0.08 10 1 0.22 -0.09 -0.06 -0.09 -0.23 0.04 -0.41 -0.10 0.12 11 1 -0.31 -0.12 0.16 -0.30 -0.18 0.05 0.14 -0.02 -0.22 12 1 0.24 -0.03 0.00 0.42 0.03 -0.17 0.11 0.09 -0.21 13 16 -0.03 -0.03 0.00 0.03 -0.03 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 1367.3978 1367.6011 1404.6165 Red. masses -- 1.1460 1.1459 1.1508 Frc consts -- 1.2625 1.2627 1.3377 IR Inten -- 0.4293 0.4190 2.4045 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 -0.02 -0.07 -0.03 0.02 0.06 0.03 2 1 -0.04 -0.23 -0.01 0.11 0.37 0.02 -0.08 -0.30 -0.01 3 1 0.02 -0.22 -0.11 -0.04 0.35 0.21 0.03 -0.29 -0.17 4 1 -0.13 -0.17 -0.13 0.22 0.28 0.20 -0.18 -0.23 -0.17 5 6 -0.06 0.06 -0.04 0.00 0.00 0.00 0.04 -0.04 0.03 6 1 0.31 -0.32 0.02 0.02 0.01 0.00 -0.22 0.22 -0.01 7 1 0.38 -0.17 0.24 0.01 0.00 -0.01 -0.27 0.12 -0.17 8 1 0.16 -0.38 0.24 0.00 0.00 0.02 -0.11 0.27 -0.17 9 6 -0.04 -0.01 0.02 -0.07 -0.02 0.03 -0.06 -0.01 0.03 10 1 0.21 0.03 -0.01 0.38 0.11 -0.02 0.30 0.08 -0.01 11 1 0.16 0.12 -0.13 0.29 0.22 -0.20 0.24 0.17 -0.17 12 1 0.20 -0.03 -0.11 0.36 -0.05 -0.21 0.29 -0.04 -0.17 13 16 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1448.0463 1460.3245 1460.4601 Red. masses -- 1.0516 1.0482 1.0482 Frc consts -- 1.2992 1.3170 1.3173 IR Inten -- 0.0003 9.6775 9.8910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.01 0.01 -0.02 0.00 -0.01 0.04 2 1 0.40 -0.11 0.00 -0.02 0.17 0.00 -0.11 -0.25 0.00 3 1 0.05 0.05 0.27 0.10 -0.18 0.12 -0.20 0.29 -0.31 4 1 0.02 -0.07 -0.27 -0.19 -0.08 0.21 0.32 0.16 -0.26 5 6 0.03 0.03 0.00 -0.01 0.01 0.05 0.00 0.00 0.00 6 1 -0.30 -0.30 0.00 -0.22 0.22 0.00 -0.05 -0.05 0.00 7 1 0.02 -0.07 0.27 0.41 0.02 -0.33 0.00 -0.01 0.04 8 1 -0.07 0.02 -0.27 -0.03 -0.41 -0.33 -0.01 0.01 -0.04 9 6 0.01 -0.04 0.00 -0.01 -0.01 -0.02 -0.01 0.00 -0.04 10 1 -0.10 0.41 0.00 -0.17 0.02 0.00 -0.26 -0.10 0.00 11 1 -0.07 0.02 0.27 0.08 0.19 0.21 0.17 0.31 0.26 12 1 0.05 0.05 -0.27 0.18 -0.11 0.12 0.29 -0.21 0.31 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1468.3484 1468.5467 1479.3328 Red. masses -- 1.0449 1.0449 1.0434 Frc consts -- 1.3273 1.3277 1.3454 IR Inten -- 26.3182 26.5284 42.9094 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.04 -0.01 0.00 0.00 -0.01 0.03 2 1 -0.22 0.10 0.00 -0.52 0.12 0.00 -0.06 -0.23 0.00 3 1 -0.01 -0.06 -0.11 -0.09 -0.07 -0.37 -0.15 0.25 -0.23 4 1 -0.04 0.04 0.20 0.00 0.11 0.32 0.26 0.13 -0.23 5 6 0.03 0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 6 1 -0.42 -0.40 0.00 -0.01 -0.07 -0.01 -0.16 0.17 0.00 7 1 0.04 -0.11 0.37 -0.03 -0.02 0.09 0.30 0.01 -0.23 8 1 -0.11 0.03 -0.38 0.00 0.04 0.01 -0.02 -0.29 -0.23 9 6 -0.01 0.03 0.01 0.01 -0.04 0.01 0.01 0.00 0.03 10 1 0.12 -0.32 0.00 -0.09 0.46 0.00 0.23 0.06 0.00 11 1 0.06 -0.04 -0.26 -0.10 0.00 0.28 -0.14 -0.26 -0.23 12 1 -0.07 -0.02 0.18 0.06 0.08 -0.34 -0.25 0.16 -0.23 13 16 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 3071.0949 3072.2677 3072.3668 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7160 5.7199 5.7202 IR Inten -- 0.4921 2.1692 2.1800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.01 0.03 0.01 2 1 -0.01 -0.03 0.34 0.01 0.03 -0.26 0.01 0.05 -0.43 3 1 0.28 0.07 -0.10 -0.23 -0.06 0.08 -0.36 -0.09 0.13 4 1 -0.20 0.21 -0.10 0.16 -0.16 0.08 0.27 -0.27 0.13 5 6 -0.02 0.02 -0.01 -0.02 0.02 -0.02 0.00 0.00 0.00 6 1 -0.03 0.03 0.38 -0.04 0.04 0.47 0.00 0.00 0.00 7 1 -0.09 -0.31 -0.11 -0.12 -0.40 -0.14 0.00 0.00 0.00 8 1 0.32 0.08 -0.11 0.40 0.10 -0.14 0.01 0.00 0.00 9 6 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.03 0.01 -0.01 10 1 0.03 0.01 0.34 -0.03 -0.01 -0.27 0.05 0.01 0.43 11 1 -0.20 0.21 -0.10 0.16 -0.16 0.08 -0.26 0.27 -0.13 12 1 -0.08 -0.28 -0.10 0.06 0.23 0.08 -0.10 -0.36 -0.13 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3180.6215 3181.6756 3181.6913 Red. masses -- 1.1061 1.1082 1.1082 Frc consts -- 6.5927 6.6095 6.6096 IR Inten -- 0.0005 8.1619 8.1163 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.00 -0.06 0.02 0.00 -0.05 0.01 0.00 2 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 1 -0.37 -0.10 0.13 0.40 0.11 -0.15 0.33 0.09 -0.12 4 1 -0.26 0.28 -0.13 0.30 -0.31 0.15 0.23 -0.24 0.12 5 6 -0.04 -0.04 0.00 0.01 0.01 0.00 -0.06 -0.05 0.00 6 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 7 1 0.10 0.37 0.13 -0.02 -0.09 -0.03 0.14 0.52 0.19 8 1 0.37 0.09 -0.13 -0.08 -0.02 0.03 0.52 0.13 -0.19 9 6 -0.01 0.05 0.00 -0.02 0.07 0.00 0.01 -0.03 0.00 10 1 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 11 1 0.28 -0.28 0.14 0.36 -0.36 0.18 -0.13 0.13 -0.07 12 1 -0.11 -0.37 -0.13 -0.14 -0.48 -0.17 0.06 0.19 0.07 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3183.2800 3184.2868 3184.4243 Red. masses -- 1.1103 1.1103 1.1103 Frc consts -- 6.6289 6.6331 6.6336 IR Inten -- 2.6089 1.6870 1.7269 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.05 -0.01 -0.02 0.04 0.01 0.03 -0.06 2 1 -0.01 -0.04 0.42 0.01 0.04 -0.38 -0.02 -0.05 0.54 3 1 -0.22 -0.05 0.07 0.20 0.05 -0.06 -0.27 -0.07 0.09 4 1 0.16 -0.16 0.07 -0.14 0.14 -0.06 0.20 -0.20 0.09 5 6 0.02 -0.02 -0.06 0.02 -0.02 -0.07 0.00 0.00 0.00 6 1 -0.03 0.03 0.50 -0.04 0.04 0.60 0.00 0.00 0.02 7 1 0.08 0.26 0.08 0.09 0.30 0.10 0.01 0.02 0.01 8 1 -0.26 -0.07 0.09 -0.31 -0.08 0.10 -0.01 0.00 0.00 9 6 -0.02 -0.01 -0.05 0.02 0.01 0.04 0.03 0.01 0.06 10 1 0.04 0.01 0.42 -0.03 -0.01 -0.33 -0.06 -0.01 -0.57 11 1 0.15 -0.16 0.07 -0.12 0.12 -0.05 -0.20 0.22 -0.09 12 1 0.06 0.22 0.07 -0.05 -0.18 -0.06 -0.08 -0.29 -0.09 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Molecular mass: 77.04250 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 305.58636 305.59194 492.57457 X 0.99975 -0.02219 -0.00011 Y 0.02219 0.99975 0.00006 Z 0.00011 -0.00006 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28343 0.28343 0.17584 Rotational constants (GHZ): 5.90583 5.90572 3.66389 Zero-point vibrational energy 303024.9 (Joules/Mol) 72.42468 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 231.06 285.12 285.63 367.91 368.19 (Kelvin) 412.57 896.52 1012.32 1013.05 1316.41 1375.77 1376.25 1538.16 1538.27 1543.83 1967.38 1967.67 2020.93 2083.41 2101.08 2101.27 2112.62 2112.91 2128.43 4418.62 4420.30 4420.45 4576.20 4577.72 4577.74 4580.02 4581.47 4581.67 Zero-point correction= 0.115416 (Hartree/Particle) Thermal correction to Energy= 0.122045 Thermal correction to Enthalpy= 0.122989 Thermal correction to Gibbs Free Energy= 0.086067 Sum of electronic and zero-point Energies= -517.569097 Sum of electronic and thermal Energies= -517.562469 Sum of electronic and thermal Enthalpies= -517.561524 Sum of electronic and thermal Free Energies= -517.598446 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.584 22.473 77.709 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.334 Vibrational 74.807 16.511 13.434 Vibration 1 0.622 1.891 2.543 Vibration 2 0.637 1.842 2.150 Vibration 3 0.637 1.842 2.147 Vibration 4 0.666 1.753 1.691 Vibration 5 0.666 1.753 1.690 Vibration 6 0.684 1.698 1.493 Q Log10(Q) Ln(Q) Total Bot 0.258274D-39 -39.587919 -91.154552 Total V=0 0.315992D+14 13.499676 31.084152 Vib (Bot) 0.126564D-51 -51.897690 -119.498847 Vib (Bot) 1 0.125862D+01 0.099896 0.230018 Vib (Bot) 2 0.100688D+01 0.002978 0.006857 Vib (Bot) 3 0.100496D+01 0.002147 0.004944 Vib (Bot) 4 0.761159D+00 -0.118525 -0.272913 Vib (Bot) 5 0.760522D+00 -0.118888 -0.273751 Vib (Bot) 6 0.668078D+00 -0.175173 -0.403350 Vib (V=0) 0.154848D+02 1.189905 2.739856 Vib (V=0) 1 0.185430D+01 0.268180 0.617508 Vib (V=0) 2 0.162419D+01 0.210638 0.485011 Vib (V=0) 3 0.162247D+01 0.210176 0.483949 Vib (V=0) 4 0.141069D+01 0.149433 0.344082 Vib (V=0) 5 0.141016D+01 0.149269 0.343704 Vib (V=0) 6 0.133446D+01 0.125306 0.288529 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.767751D+05 4.885220 11.248636 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003661 0.000009122 0.000000417 2 1 -0.000000763 -0.000001535 -0.000005243 3 1 0.000000500 0.000000388 -0.000000234 4 1 -0.000000457 0.000000863 -0.000000133 5 6 -0.000004241 0.000005273 -0.000001707 6 1 0.000002686 0.000000983 0.000005484 7 1 -0.000002228 -0.000001080 0.000000594 8 1 0.000000091 -0.000000177 -0.000000135 9 6 -0.000001448 0.000005496 -0.000001445 10 1 -0.000001373 0.000002197 0.000002493 11 1 -0.000000697 0.000001680 -0.000000166 12 1 -0.000000477 0.000000941 -0.000000643 13 16 0.000012067 -0.000024151 0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024151 RMS 0.000005073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011919 RMS 0.000003583 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00185 0.00273 0.00274 0.04490 0.05387 Eigenvalues --- 0.05527 0.05533 0.05676 0.05677 0.05988 Eigenvalues --- 0.08885 0.08892 0.10776 0.10777 0.11330 Eigenvalues --- 0.13284 0.14144 0.14146 0.15987 0.18156 Eigenvalues --- 0.18168 0.22304 0.22329 0.22332 0.34875 Eigenvalues --- 0.34880 0.34890 0.34945 0.34950 0.34950 Eigenvalues --- 0.35313 0.35344 0.35346 Angle between quadratic step and forces= 72.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020514 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06286 -0.00001 0.00000 -0.00002 -0.00002 2.06284 R2 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R3 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R4 3.44436 -0.00001 0.00000 -0.00008 -0.00008 3.44429 R5 2.06285 0.00001 0.00000 0.00001 0.00001 2.06287 R6 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R7 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R8 3.44432 0.00000 0.00000 0.00003 0.00003 3.44434 R9 2.06285 0.00000 0.00000 0.00001 0.00001 2.06286 R10 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R11 2.06312 0.00000 0.00000 0.00000 0.00000 2.06312 R12 3.44433 0.00001 0.00000 0.00005 0.00005 3.44438 A1 1.93854 0.00000 0.00000 -0.00001 -0.00001 1.93853 A2 1.93854 0.00000 0.00000 0.00001 0.00001 1.93855 A3 1.92985 0.00000 0.00000 0.00004 0.00004 1.92989 A4 1.90945 0.00000 0.00000 -0.00002 -0.00002 1.90943 A5 1.87256 0.00000 0.00000 -0.00002 -0.00002 1.87254 A6 1.87255 0.00000 0.00000 -0.00001 -0.00001 1.87255 A7 1.93853 0.00000 0.00000 0.00000 0.00000 1.93853 A8 1.93854 0.00000 0.00000 0.00001 0.00001 1.93855 A9 1.92988 0.00000 0.00000 -0.00004 -0.00004 1.92984 A10 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A11 1.87253 0.00000 0.00000 0.00001 0.00001 1.87254 A12 1.87256 0.00000 0.00000 0.00002 0.00002 1.87258 A13 1.93854 0.00000 0.00000 0.00000 0.00000 1.93854 A14 1.93854 0.00000 0.00000 -0.00001 -0.00001 1.93852 A15 1.92987 0.00000 0.00000 0.00000 0.00000 1.92987 A16 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A17 1.87254 0.00000 0.00000 0.00004 0.00004 1.87258 A18 1.87256 0.00000 0.00000 -0.00002 -0.00002 1.87253 A19 1.79395 0.00000 0.00000 0.00004 0.00004 1.79399 A20 1.79396 0.00001 0.00000 0.00007 0.00007 1.79402 A21 1.79399 -0.00001 0.00000 -0.00010 -0.00010 1.79388 D1 -0.92929 0.00001 0.00000 0.00044 0.00044 -0.92885 D2 0.92972 0.00000 0.00000 0.00036 0.00036 0.93008 D3 1.18718 0.00000 0.00000 0.00044 0.00044 1.18762 D4 3.04619 0.00000 0.00000 0.00036 0.00036 3.04656 D5 -3.04576 0.00000 0.00000 0.00041 0.00041 -3.04535 D6 -1.18675 0.00000 0.00000 0.00033 0.00033 -1.18642 D7 0.92956 0.00000 0.00000 0.00003 0.00003 0.92958 D8 -0.92943 0.00000 0.00000 -0.00002 -0.00002 -0.92945 D9 3.04601 0.00000 0.00000 0.00002 0.00002 3.04603 D10 1.18703 0.00000 0.00000 -0.00004 -0.00004 1.18699 D11 -1.18694 0.00000 0.00000 0.00003 0.00003 -1.18691 D12 -3.04593 0.00000 0.00000 -0.00002 -0.00002 -3.04595 D13 -0.92969 0.00000 0.00000 -0.00014 -0.00014 -0.92983 D14 0.92928 0.00000 0.00000 -0.00011 -0.00011 0.92918 D15 1.18678 0.00000 0.00000 -0.00011 -0.00011 1.18667 D16 3.04576 0.00000 0.00000 -0.00008 -0.00008 3.04568 D17 -3.04617 0.00000 0.00000 -0.00011 -0.00011 -3.04628 D18 -1.18720 0.00000 0.00000 -0.00008 -0.00008 -1.18727 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000631 0.000060 NO RMS Displacement 0.000205 0.000040 NO Predicted change in Energy=-3.859842D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-36-1\Freq\RB3LYP\6-31+G(d,p)\C3H9S1(1+)\SCAN-USER-1\19 -Nov-2012\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31+G(d,p) Freq\\[S(CH3)3] FREQ\\1,1\C,0.9805245664,-1.3202090516,0.264 7490692\H,0.9241974878,-1.2445093981,1.3522816241\H,0.5788422364,-2.27 37287883,-0.083655137\H,2.0094736126,-1.2111345983,-0.0835246187\C,-1. 6337587298,-0.1887820645,0.2650056326\H,-1.5398928851,-0.1778436158,1. 3525210261\H,-2.2586771671,0.6358891449,-0.0833139858\H,-2.0538984569, -1.1343849467,-0.0831998505\C,0.6532488856,1.5095615231,0.2646555859\H ,0.6157133817,1.4230788664,1.3521891062\H,1.6799273964,1.6382103283,-0 .0836461428\H,0.0445180145,2.3461992298,-0.0837894899\S,-0.0001013426, 0.0001743707,-0.5208208194\\Version=EM64L-G09RevC.01\State=1-A\HF=-517 .6845133\RMSD=1.996e-09\RMSF=5.073e-06\ZeroPoint=0.1154161\Thermal=0.1 220448\Dipole=0.0000424,0.0000253,0.3641205\DipoleDeriv=-0.0407138,-0. 1591281,0.0658528,-0.1591413,0.0553709,-0.0886578,0.0205378,-0.0276932 ,-0.0075313,0.0753942,0.0651114,0.0166071,0.0651059,0.0360778,-0.02234 8,-0.0034662,0.0046747,0.0201915,0.0818333,-0.0014289,-0.0354903,-0.00 43642,0.0646875,-0.0005521,-0.051445,0.0253103,0.0965919,0.064515,0.00 08534,0.0107917,0.003775,0.0819802,0.0338106,-0.0093496,0.0565715,0.09 65923,0.1691381,0.0379429,-0.1097331,0.0379323,-0.1544957,-0.012691,-0 .0342504,-0.00396,-0.0075175,-0.0104695,-0.0155296,-0.0276578,-0.01552 92,0.1219585,-0.0032074,0.0057838,0.0006605,0.0201914,0.0714967,0.0103 402,0.0172636,0.007419,0.0750321,0.0310099,0.0476416,0.0319014,0.09658 15,0.0756293,-0.0101928,0.0238882,-0.0072649,0.0709036,-0.026248,0.053 6724,-0.0201788,0.096588,-0.1064535,0.121183,0.0438715,0.1211871,0.121 0608,0.1013278,0.0136597,0.0316257,-0.0075517,0.1022898,-0.0495885,0.0 110686,-0.0495893,0.0091935,0.0255433,-0.0022996,-0.0053365,0.0201874, 0.0664604,-0.0044888,0.0182253,-0.0074235,0.0800423,-0.0304523,0.00380 79,-0.0572146,0.0966019,0.0796557,0.0049342,-0.0346775,0.0078704,0.066 8734,-0.0075616,-0.0443106,-0.0363829,0.0965982,0.3712244,-0.0000083,- 0.0000102,0.0000226,0.3713151,0.0000265,0.0000181,0.0000219,0.3824763\ Polar=54.5122373,0.000023,54.5135276,-0.0012855,-0.0007619,41.7917541\ PG=C01 [X(C3H9S1)]\NImag=0\\0.50966581,0.10150620,0.44845870,-0.053992 67,0.07269634,0.54934220,-0.04747922,-0.00170049,0.01815575,0.04748364 ,-0.00170068,-0.04644975,-0.02440345,-0.00387269,0.04985089,0.01888259 ,-0.02539441,-0.32828804,-0.01796175,0.02409434,0.34594897,-0.08500663 ,-0.09543159,-0.03369852,0.00075787,0.00269981,0.00155455,0.08939165,- 0.09454095,-0.25945193,-0.08190964,-0.00029590,0.00171299,0.00050083,0 .09774525,0.27724474,-0.03534891,-0.08151232,-0.07783245,-0.01132508,- 0.02723445,-0.00585255,0.03887112,0.08416795,0.07810013,-0.29745352,-0 .03044487,0.08812625,0.00229327,-0.00076041,-0.00092755,-0.00786660,-0 .00025825,0.00363391,0.31565394,-0.03133088,-0.04699909,0.00859059,0.0 0223373,0.00016681,-0.00134465,-0.02650452,0.00021056,0.00948142,0.029 47361,0.05099652,0.08822526,0.01028430,-0.07780811,0.02934772,0.002972 48,-0.00585009,-0.01013192,-0.00073973,0.00296606,-0.09178194,-0.01288 634,0.07807666,-0.01523691,-0.00009621,0.00779262,0.00178793,-0.002394 28,0.00067494,0.00116511,-0.00077476,0.00065660,-0.00079590,0.00248169 ,-0.00132071,0.37583368,0.02135988,0.00473580,-0.01060223,-0.00120991, 0.00099690,-0.00061460,-0.00049181,0.00100923,-0.00055571,0.00193385,- 0.00511362,0.00321852,-0.02419341,0.58224284,-0.01305621,-0.00157992,0 .00703278,-0.00098760,-0.00060550,0.00131802,0.00044596,-0.00049652,0. 00007094,-0.00180351,0.00338210,-0.00220390,0.08996288,0.01040802,0.54 934383,0.00316861,-0.00110298,0.00023207,-0.00027072,0.00045089,-0.000 91947,-0.00019124,0.00017584,-0.00015164,0.00027422,-0.00043316,-0.000 06978,-0.04525131,0.00040083,-0.03024125,0.05261560,0.00008440,-0.0003 8217,-0.00113173,0.00019758,0.00037173,0.00004657,0.00009620,-0.000089 01,-0.00011168,-0.00000613,-0.00011463,0.00022475,0.00039940,-0.048695 60,-0.00352187,0.00093483,0.04467267,-0.00091280,0.00007397,0.00131689 ,0.00071170,-0.00067237,0.00014716,0.00007754,-0.00006259,-0.00004523, -0.00012587,0.00013930,0.00012901,-0.03145658,-0.00366063,-0.32829268, 0.02984269,0.00348059,0.34585953,-0.00529247,-0.00174261,0.00370004,0. 00028654,-0.00042104,0.00018778,0.00010540,-0.00004435,0.00014202,-0.0 0034906,0.00169655,-0.00103930,-0.13356693,0.12259880,-0.05407911,0.00 042810,0.00048493,-0.00034502,0.14562116,-0.00228901,-0.00061570,0.001 00039,0.00000579,-0.00012765,0.00000346,-0.00010565,0.00011204,0.00010 026,-0.00039764,0.00087051,-0.00030353,0.12348701,-0.21088844,0.070124 51,-0.00251229,0.00203850,-0.00159797,-0.13022727,0.22100766,0.0032520 2,0.00124154,-0.00220505,0.00021116,0.00010319,0.00012910,-0.00014211, 0.00023837,-0.00016014,0.00049041,-0.00096614,0.00105652,-0.05291199,0 .07135716,-0.07781910,-0.01792456,0.02342313,-0.00585025,0.05344814,-0 .07572985,0.07808719,0.00171640,-0.00025757,-0.00066804,-0.00027160,0. 00010000,-0.00009860,-0.00053557,0.00063654,-0.00002312,0.00018406,0.0 0002891,0.00027097,-0.08289985,-0.09259191,-0.03663379,0.00005975,-0.0 0094687,-0.00069959,0.00978179,0.01631617,0.00639321,0.09165900,0.0000 2226,0.00046009,-0.00001462,0.00001957,-0.00000734,0.00001397,0.000064 44,0.00012066,-0.00006812,-0.00003206,0.00003367,0.00005967,-0.0934770 5,-0.26158065,-0.08059648,0.00204741,0.00240168,0.00147624,-0.00993313 ,-0.01743534,-0.00788659,0.09989648,0.27500372,-0.00085518,0.00009844, 0.00007182,0.00002317,-0.00018753,-0.00004483,-0.00003475,-0.00006375, 0.00027976,-0.00002410,0.00017226,-0.00016031,-0.03521398,-0.08153134, -0.07780243,-0.01210449,-0.02689649,-0.00584596,0.00442515,0.00914068, 0.00296306,0.03473833,0.08590760,0.07806881,0.00895109,0.01403704,0.00 789470,0.00006696,-0.00069110,0.00039555,-0.00353141,0.00275961,-0.002 70107,0.00067472,-0.00034802,0.00034100,-0.00946987,-0.02469491,-0.013 06956,0.00275708,0.00065228,-0.00087419,0.00159889,0.00024256,-0.00081 076,-0.00594469,0.00103997,0.00344903,0.55156461,-0.00739726,-0.019382 19,-0.01050542,-0.00187559,0.00273405,-0.00083366,0.00330758,-0.002377 03,0.00219649,-0.00063011,0.00150484,-0.00078851,-0.00323640,-0.001031 51,-0.00144067,0.00183634,0.00002788,-0.00028113,0.00052704,0.00057771 ,-0.00029015,0.00049321,0.00003650,-0.00046659,-0.07734056,0.40656108, 0.00528881,0.01202782,0.00702766,0.00086790,0.00076090,0.00132229,-0.0 0271683,0.00270429,-0.00220412,0.00034631,-0.00056860,0.00007225,0.005 16658,0.01210295,0.00703255,-0.00003276,0.00115552,0.00131687,-0.00065 407,-0.00013927,0.00007149,0.00383095,-0.00012963,-0.00220511,-0.03596 747,-0.08309202,0.54935839,-0.00036400,0.00114589,0.00101764,0.0005020 7,-0.00001912,0.00022779,-0.00020379,0.00013824,-0.00019496,-0.0000223 6,0.00004464,0.00015110,0.00094674,0.00119832,-0.00109815,-0.00008951, -0.00030501,0.00053744,-0.00023273,-0.00007294,-0.00002088,0.00017275, 0.00006464,0.00022919,-0.04818095,0.00129895,0.01209645,0.04587557,-0. 00003673,0.00317028,-0.00054494,0.00021547,-0.00035107,0.00091052,-0.0 0028819,0.00036312,0.00013178,0.00012560,-0.00026018,0.00011163,0.0023 8167,0.00183915,0.00036424,-0.00056043,0.00019366,0.00081195,-0.000152 81,-0.00004802,0.00018765,0.00049151,-0.00001368,-0.00005223,0.0012975 4,-0.04574688,0.02788863,0.00294731,0.05143735,0.00019482,0.00090033,0 .00131909,0.00042672,-0.00083649,0.00014188,-0.00009641,0.00016052,0.0 0012896,0.00003722,-0.00009175,-0.00004440,0.00051724,0.00075367,0.001 31834,-0.00088784,-0.00025870,0.00014515,-0.00009276,-0.00003592,-0.00 004457,0.00018338,0.00003935,0.00012909,0.01258052,0.02901593,-0.32830 358,-0.01198448,-0.02752702,0.34596004,0.00050091,0.00039807,0.0002072 0,0.00000246,-0.00006459,0.00001544,0.00004556,0.00001001,-0.00013548, 0.00026112,-0.00017647,0.00007303,-0.00003943,-0.00074441,-0.00098399, 0.00015630,0.00006983,-0.00009080,0.00017544,0.00006532,0.00001586,0.0 0000309,0.00019433,0.00025689,-0.29812222,-0.02842724,0.08776489,0.002 51037,0.00131019,-0.00120980,0.31495237,0.00010996,0.00168166,0.000633 16,0.00001683,-0.00028568,0.00009743,0.00007079,0.00017256,-0.00024213 ,0.00039087,-0.00066113,0.00000395,-0.00129174,-0.00587049,-0.00370458 ,0.00049673,0.00000337,-0.00016423,0.00000421,0.00004218,-0.00017321,- 0.00190007,0.00051837,0.00105255,-0.02753578,-0.04631988,0.01174795,-0 .00168422,-0.00004333,0.00109733,0.03241071,0.05168440,0.00015221,0.00 084364,0.00007216,0.00017329,-0.00007294,-0.00004406,-0.00015803,0.000 07269,-0.00016034,0.00007168,0.00001145,0.00027699,-0.00055071,-0.0034 3493,-0.00220366,-0.00001664,-0.00023474,0.00012908,0.00027736,0.00000 376,-0.00016025,-0.00108108,0.00005836,0.00105642,0.08824731,0.0101208 6,-0.07781281,0.02925188,0.00380166,-0.00585100,-0.09230617,-0.0083987 6,0.07808079,-0.00212295,-0.00324834,-0.00202772,-0.00020756,0.0001544 1,-0.00005728,0.00112829,-0.00084372,0.00059133,0.00007023,-0.00009503 ,-0.00013725,0.00087478,0.00046112,0.00031954,-0.00012571,-0.00010620, 0.00006200,-0.00034406,-0.00016888,-0.00004634,0.00007245,0.00009640,- 0.00008391,-0.13630892,0.12429661,-0.05150995,0.00133998,-0.00278681,0 .00162740,-0.01339326,0.02331428,-0.01003414,0.14262134,-0.00270015,-0 .00378425,-0.00325297,-0.00027223,0.00036718,-0.00017862,0.00125050,-0 .00060660,0.00090778,-0.00003415,0.00014825,-0.00010687,0.00074299,0.0 0130074,0.00058420,-0.00018403,-0.00015470,0.00007919,-0.00074677,-0.0 0006421,0.00005428,0.00003514,0.00014503,-0.00026449,0.12341378,-0.208 14280,0.07206537,0.00020512,0.00113030,-0.00013368,-0.00293078,0.00573 678,-0.00159281,-0.12930548,0.22400703,-0.00212821,-0.00275467,-0.0022 0380,-0.00015964,-0.00017295,0.00012913,0.00078281,-0.00074872,0.00105 642,-0.00018718,0.00020488,-0.00016039,0.00051252,0.00068981,0.0000714 1,-0.00017336,0.00007397,-0.00004552,-0.00003741,0.00006184,0.00028035 ,0.00016117,-0.00006519,-0.00016013,-0.05302900,0.07130175,-0.07783911 ,-0.01724100,0.02393043,-0.00585319,0.00570264,-0.00840253,0.00296652, 0.05706028,-0.07308334,0.07810490,-0.07104712,0.01693745,-0.03673933,- 0.00495164,0.00651881,-0.00197399,0.00474135,-0.00470757,0.00598529,-0 .01292413,0.02292895,-0.01392816,-0.09334806,-0.00402643,0.06122480,-0 .01353117,-0.00155525,0.00327349,-0.01821207,-0.00434315,0.00804583,-0 .01399759,-0.00000325,0.00519464,-0.06405530,-0.01285256,-0.02448080,- 0.00225416,-0.00494431,-0.00129600,-0.00705272,-0.02440256,-0.01402693 ,0.00639540,0.01052606,0.00873639,0.29023720,0.01691297,-0.08144145,0. 04944451,0.00653785,-0.00897906,0.00269883,0.01758720,-0.01842132,0.01 273872,0.00063971,-0.00078252,-0.00205032,-0.00402892,-0.05894435,0.00 708247,-0.00154995,-0.00027338,0.00037769,0.01795644,0.00453075,-0.011 55936,-0.02230154,0.00031728,0.01309089,-0.01283242,-0.08844178,-0.056 52392,-0.00496181,-0.01167070,-0.00308357,-0.00211497,-0.00665882,-0.0 0117824,-0.01176835,-0.02008274,-0.01103527,-0.00007620,0.29084809,-0. 00970175,0.01307497,-0.07784515,-0.01948334,0.02625478,-0.00905697,0.0 0524659,-0.00382372,0.00365255,0.00214440,-0.00612453,0.00364972,0.016 17060,0.00186931,-0.07786608,0.03244704,0.00375067,-0.00896405,-0.0059 3281,-0.00262838,0.00365166,-0.00637379,0.00120545,0.00364982,-0.00645 605,-0.01493689,-0.07783678,-0.01297202,-0.03001430,-0.00904581,0.0006 9030,0.00645308,0.00365017,0.00423606,0.00492198,0.00365341,-0.0000152 3,-0.00000243,0.23870752\\0.00000366,-0.00000912,-0.00000042,0.0000007 6,0.00000153,0.00000524,-0.00000050,-0.00000039,0.00000023,0.00000046, -0.00000086,0.00000013,0.00000424,-0.00000527,0.00000171,-0.00000269,- 0.00000098,-0.00000548,0.00000223,0.00000108,-0.00000059,-0.00000009,0 .00000018,0.00000014,0.00000145,-0.00000550,0.00000144,0.00000137,-0.0 0000220,-0.00000249,0.00000070,-0.00000168,0.00000017,0.00000048,-0.00 000094,0.00000064,-0.00001207,0.00002415,-0.00000072\\\@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 13 minutes 2.1 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 22:46:29 2012.