Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105889/Gau-7656.inp" -scrdir="/home/scan-user-1/run/105889/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7657. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 12-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8808021.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=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=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-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]+ optimisation+frequency --------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S 0. 0. 0.52121 C 0. 1.64411 -0.2655 H 0. 1.54881 -1.3527 H -0.8911 2.16971 0.0829 H 0.8911 2.16971 0.0829 C -1.42384 -0.82206 -0.2655 H -1.43348 -1.85657 0.0829 H -2.32458 -0.31314 0.0829 H -1.34131 -0.7744 -1.3527 C 1.42384 -0.82206 -0.2655 H 1.43348 -1.85657 0.0829 H 1.34131 -0.7744 -1.3527 H 2.32458 -0.31314 0.0829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8226 estimate D2E/DX2 ! ! R2 R(1,6) 1.8226 estimate D2E/DX2 ! ! R3 R(1,10) 1.8226 estimate D2E/DX2 ! ! R4 R(2,3) 1.0914 estimate D2E/DX2 ! ! R5 R(2,4) 1.0916 estimate D2E/DX2 ! ! R6 R(2,5) 1.0916 estimate D2E/DX2 ! ! R7 R(6,7) 1.0916 estimate D2E/DX2 ! ! R8 R(6,8) 1.0916 estimate D2E/DX2 ! ! R9 R(6,9) 1.0914 estimate D2E/DX2 ! ! R10 R(10,11) 1.0916 estimate D2E/DX2 ! ! R11 R(10,12) 1.0914 estimate D2E/DX2 ! ! R12 R(10,13) 1.0916 estimate D2E/DX2 ! ! A1 A(2,1,6) 102.7409 estimate D2E/DX2 ! ! A2 A(2,1,10) 102.7409 estimate D2E/DX2 ! ! A3 A(6,1,10) 102.7409 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.5613 estimate D2E/DX2 ! ! A5 A(1,2,4) 107.2511 estimate D2E/DX2 ! ! A6 A(1,2,5) 107.2511 estimate D2E/DX2 ! ! A7 A(3,2,4) 111.0986 estimate D2E/DX2 ! ! A8 A(3,2,5) 111.0986 estimate D2E/DX2 ! ! A9 A(4,2,5) 109.4299 estimate D2E/DX2 ! ! A10 A(1,6,7) 107.2511 estimate D2E/DX2 ! ! A11 A(1,6,8) 107.2511 estimate D2E/DX2 ! ! A12 A(1,6,9) 110.5613 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4299 estimate D2E/DX2 ! ! A14 A(7,6,9) 111.0986 estimate D2E/DX2 ! ! A15 A(8,6,9) 111.0986 estimate D2E/DX2 ! ! A16 A(1,10,11) 107.2511 estimate D2E/DX2 ! ! A17 A(1,10,12) 110.5613 estimate D2E/DX2 ! ! A18 A(1,10,13) 107.2511 estimate D2E/DX2 ! ! A19 A(11,10,12) 111.0986 estimate D2E/DX2 ! ! A20 A(11,10,13) 109.4299 estimate D2E/DX2 ! ! A21 A(12,10,13) 111.0986 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -53.218 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 68.0511 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -174.487 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 53.218 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 174.487 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -68.0511 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 174.487 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -68.0511 estimate D2E/DX2 ! ! D9 D(2,1,6,9) 53.218 estimate D2E/DX2 ! ! D10 D(10,1,6,7) 68.0511 estimate D2E/DX2 ! ! D11 D(10,1,6,8) -174.487 estimate D2E/DX2 ! ! D12 D(10,1,6,9) -53.218 estimate D2E/DX2 ! ! D13 D(2,1,10,11) -174.487 estimate D2E/DX2 ! ! D14 D(2,1,10,12) -53.218 estimate D2E/DX2 ! ! D15 D(2,1,10,13) 68.0511 estimate D2E/DX2 ! ! D16 D(6,1,10,11) -68.0511 estimate D2E/DX2 ! ! D17 D(6,1,10,12) 53.218 estimate D2E/DX2 ! ! D18 D(6,1,10,13) 174.487 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 16 0 0.000000 0.000000 0.521212 2 6 0 0.000000 1.644113 -0.265496 3 1 0 0.000000 1.548807 -1.352696 4 1 0 -0.891100 2.169714 0.082901 5 1 0 0.891100 2.169714 0.082901 6 6 0 -1.423843 -0.822056 -0.265496 7 1 0 -1.433478 -1.856572 0.082901 8 1 0 -2.324578 -0.313142 0.082901 9 1 0 -1.341307 -0.774404 -1.352696 10 6 0 1.423843 -0.822056 -0.265496 11 1 0 1.433478 -1.856572 0.082901 12 1 0 1.341307 -0.774404 -1.352696 13 1 0 2.324578 -0.313142 0.082901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822640 0.000000 3 H 2.431118 1.091369 0.000000 4 H 2.386176 1.091649 1.800145 0.000000 5 H 2.386176 1.091649 1.800145 1.782200 0.000000 6 C 1.822640 2.847687 2.971587 3.058740 3.798820 7 H 2.386176 3.798820 3.963888 4.062654 4.649155 8 H 2.386176 3.058740 3.306275 2.866955 4.062654 9 H 2.431118 2.971587 2.682613 3.306275 3.963888 10 C 1.822640 2.847687 2.971587 3.798820 3.058740 11 H 2.386176 3.798820 3.963888 4.649155 4.062654 12 H 2.431118 2.971587 2.682613 3.963888 3.306275 13 H 2.386176 3.058740 3.306275 4.062654 2.866955 6 7 8 9 10 6 C 0.000000 7 H 1.091649 0.000000 8 H 1.091649 1.782200 0.000000 9 H 1.091369 1.800145 1.800145 0.000000 10 C 2.847687 3.058740 3.798820 2.971587 0.000000 11 H 3.058740 2.866956 4.062654 3.306275 1.091649 12 H 2.971587 3.306275 3.963888 2.682613 1.091369 13 H 3.798820 4.062654 4.649156 3.963888 1.091649 11 12 13 11 H 0.000000 12 H 1.800145 0.000000 13 H 1.782200 1.800145 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.521217 2 6 0 0.000000 1.644113 -0.265491 3 1 0 0.000000 1.548807 -1.352691 4 1 0 -0.891100 2.169714 0.082906 5 1 0 0.891100 2.169714 0.082906 6 6 0 -1.423843 -0.822056 -0.265491 7 1 0 -1.433478 -1.856572 0.082906 8 1 0 -2.324578 -0.313142 0.082906 9 1 0 -1.341307 -0.774404 -1.352691 10 6 0 1.423843 -0.822056 -0.265491 11 1 0 1.433478 -1.856572 0.082906 12 1 0 1.341307 -0.774404 -1.352691 13 1 0 2.324578 -0.313142 0.082906 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072040 5.9072040 3.6665989 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9407411964 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.73D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683272999 A.U. after 13 cycles NFock= 13 Conv=0.27D-09 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41827 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92091 Alpha occ. eigenvalues -- -0.92091 -0.81206 -0.66854 -0.66214 -0.66214 Alpha occ. eigenvalues -- -0.62221 -0.62221 -0.60266 -0.58060 -0.58060 Alpha occ. eigenvalues -- -0.51514 Alpha virt. eigenvalues -- -0.17627 -0.17627 -0.13427 -0.09932 -0.05810 Alpha virt. eigenvalues -- -0.05810 -0.05753 -0.02777 -0.02777 -0.00492 Alpha virt. eigenvalues -- -0.00492 0.01356 0.16085 0.17615 0.17615 Alpha virt. eigenvalues -- 0.23370 0.23370 0.25273 0.37267 0.39643 Alpha virt. eigenvalues -- 0.39643 0.45549 0.48796 0.48796 0.56392 Alpha virt. eigenvalues -- 0.58601 0.59307 0.59307 0.65035 0.65035 Alpha virt. eigenvalues -- 0.65524 0.66932 0.71073 0.71073 0.71729 Alpha virt. eigenvalues -- 0.71729 0.71836 0.80387 0.80387 1.09275 Alpha virt. eigenvalues -- 1.10801 1.10801 1.21622 1.24093 1.24093 Alpha virt. eigenvalues -- 1.31733 1.31733 1.39897 1.74935 1.81884 Alpha virt. eigenvalues -- 1.81884 1.82559 1.82572 1.84391 1.84391 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89721 1.91311 1.91311 Alpha virt. eigenvalues -- 2.14998 2.14998 2.15219 2.15338 2.16386 Alpha virt. eigenvalues -- 2.16386 2.38458 2.42221 2.42221 2.59519 Alpha virt. eigenvalues -- 2.59519 2.62125 2.63294 2.63877 2.63877 Alpha virt. eigenvalues -- 2.93719 2.99002 2.99002 3.18692 3.20237 Alpha virt. eigenvalues -- 3.20237 3.21831 3.22609 3.22609 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23994 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971345 0.250596 -0.032215 -0.030589 -0.030589 0.250596 2 C 0.250596 5.162946 0.376176 0.381878 0.381878 -0.030115 3 H -0.032215 0.376176 0.492220 -0.018447 -0.018447 -0.004101 4 H -0.030589 0.381878 -0.018447 0.462098 -0.014795 -0.000573 5 H -0.030589 0.381878 -0.018447 -0.014795 0.462098 0.002099 6 C 0.250596 -0.030115 -0.004101 -0.000573 0.002099 5.162946 7 H -0.030589 0.002099 0.000005 0.000001 -0.000052 0.381878 8 H -0.030589 -0.000573 -0.000283 0.001494 0.000001 0.381878 9 H -0.032215 -0.004101 0.004024 -0.000283 0.000005 0.376176 10 C 0.250596 -0.030115 -0.004101 0.002099 -0.000573 -0.030115 11 H -0.030589 0.002099 0.000005 -0.000052 0.000001 -0.000573 12 H -0.032215 -0.004101 0.004024 0.000005 -0.000283 -0.004101 13 H -0.030589 -0.000573 -0.000283 0.000001 0.001494 0.002099 7 8 9 10 11 12 1 S -0.030589 -0.030589 -0.032215 0.250596 -0.030589 -0.032215 2 C 0.002099 -0.000573 -0.004101 -0.030115 0.002099 -0.004101 3 H 0.000005 -0.000283 0.004024 -0.004101 0.000005 0.004024 4 H 0.000001 0.001494 -0.000283 0.002099 -0.000052 0.000005 5 H -0.000052 0.000001 0.000005 -0.000573 0.000001 -0.000283 6 C 0.381878 0.381878 0.376176 -0.030115 -0.000573 -0.004101 7 H 0.462098 -0.014795 -0.018447 -0.000573 0.001494 -0.000283 8 H -0.014795 0.462098 -0.018447 0.002099 0.000001 0.000005 9 H -0.018447 -0.018447 0.492220 -0.004101 -0.000283 0.004024 10 C -0.000573 0.002099 -0.004101 5.162946 0.381878 0.376176 11 H 0.001494 0.000001 -0.000283 0.381878 0.462098 -0.018447 12 H -0.000283 0.000005 0.004024 0.376176 -0.018447 0.492220 13 H 0.000001 -0.000052 0.000005 0.381878 -0.014795 -0.018447 13 1 S -0.030589 2 C -0.000573 3 H -0.000283 4 H 0.000001 5 H 0.001494 6 C 0.002099 7 H 0.000001 8 H -0.000052 9 H 0.000005 10 C 0.381878 11 H -0.014795 12 H -0.018447 13 H 0.462098 Mulliken charges: 1 1 S 0.557047 2 C -0.488096 3 H 0.201421 4 H 0.217163 5 H 0.217163 6 C -0.488096 7 H 0.217163 8 H 0.217163 9 H 0.201421 10 C -0.488096 11 H 0.217163 12 H 0.201421 13 H 0.217163 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557047 2 C 0.147651 6 C 0.147651 10 C 0.147651 Electronic spatial extent (au): = 413.9520 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9649 Tot= 0.9649 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8906 YY= -22.8906 ZZ= -30.6366 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5820 YY= 2.5820 ZZ= -5.1640 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0070 ZZZ= -5.4635 XYY= 0.0000 XXY= -3.0070 XXZ= 0.7854 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7854 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2056 YYYY= -194.2056 ZZZZ= -76.3897 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5821 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7352 XXZZ= -50.5177 YYZZ= -50.5177 XXYZ= 2.5821 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859407411964D+02 E-N=-1.583505375798D+03 KE= 5.151290801854D+02 Symmetry A' KE= 4.359998691484D+02 Symmetry A" KE= 7.912921103701D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 16 0.000000000 0.000000000 -0.000016864 2 6 0.000000000 0.000044915 0.000053362 3 1 0.000000000 -0.000000641 -0.000011559 4 1 0.000033264 -0.000019721 -0.000018091 5 1 -0.000033264 -0.000019721 -0.000018091 6 6 -0.000038898 -0.000022458 0.000053362 7 1 0.000000446 0.000038668 -0.000018091 8 1 0.000033711 -0.000018947 -0.000018091 9 1 0.000000555 0.000000320 -0.000011559 10 6 0.000038898 -0.000022458 0.000053362 11 1 -0.000000446 0.000038668 -0.000018091 12 1 -0.000000555 0.000000320 -0.000011559 13 1 -0.000033711 -0.000018947 -0.000018091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053362 RMS 0.000025928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042422 RMS 0.000015054 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 0.04991 0.07221 Eigenvalues --- 0.07221 0.07221 0.07680 0.07680 0.07680 Eigenvalues --- 0.13397 0.13397 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.24411 0.24411 0.24411 0.34623 Eigenvalues --- 0.34623 0.34623 0.34623 0.34623 0.34623 Eigenvalues --- 0.34655 0.34655 0.34655 RFO step: Lambda=-3.67973910D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.65D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44429 0.00000 0.00000 0.00001 0.00001 3.44430 R2 3.44429 0.00000 0.00000 0.00001 0.00001 3.44430 R3 3.44429 0.00000 0.00000 0.00001 0.00001 3.44430 R4 2.06239 0.00001 0.00000 0.00003 0.00003 2.06242 R5 2.06292 -0.00004 0.00000 -0.00012 -0.00012 2.06279 R6 2.06292 -0.00004 0.00000 -0.00012 -0.00012 2.06279 R7 2.06292 -0.00004 0.00000 -0.00012 -0.00012 2.06279 R8 2.06292 -0.00004 0.00000 -0.00012 -0.00012 2.06279 R9 2.06239 0.00001 0.00000 0.00003 0.00003 2.06242 R10 2.06292 -0.00004 0.00000 -0.00012 -0.00012 2.06279 R11 2.06239 0.00001 0.00000 0.00003 0.00003 2.06242 R12 2.06292 -0.00004 0.00000 -0.00012 -0.00012 2.06279 A1 1.79317 0.00000 0.00000 0.00005 0.00005 1.79322 A2 1.79317 0.00000 0.00000 0.00005 0.00005 1.79322 A3 1.79317 0.00000 0.00000 0.00005 0.00005 1.79322 A4 1.92966 0.00000 0.00000 -0.00002 -0.00002 1.92963 A5 1.87189 0.00000 0.00000 0.00003 0.00003 1.87192 A6 1.87189 0.00000 0.00000 0.00003 0.00003 1.87192 A7 1.93904 0.00000 0.00000 -0.00003 -0.00003 1.93901 A8 1.93904 0.00000 0.00000 -0.00003 -0.00003 1.93901 A9 1.90991 0.00000 0.00000 0.00003 0.00003 1.90994 A10 1.87189 0.00000 0.00000 0.00003 0.00003 1.87192 A11 1.87189 0.00000 0.00000 0.00003 0.00003 1.87192 A12 1.92966 0.00000 0.00000 -0.00002 -0.00002 1.92963 A13 1.90991 0.00000 0.00000 0.00003 0.00003 1.90994 A14 1.93904 0.00000 0.00000 -0.00003 -0.00003 1.93901 A15 1.93904 0.00000 0.00000 -0.00003 -0.00003 1.93901 A16 1.87189 0.00000 0.00000 0.00003 0.00003 1.87192 A17 1.92966 0.00000 0.00000 -0.00002 -0.00002 1.92963 A18 1.87189 0.00000 0.00000 0.00003 0.00003 1.87192 A19 1.93904 0.00000 0.00000 -0.00003 -0.00003 1.93901 A20 1.90991 0.00000 0.00000 0.00003 0.00003 1.90994 A21 1.93904 0.00000 0.00000 -0.00003 -0.00003 1.93901 D1 -0.92883 0.00000 0.00000 -0.00004 -0.00004 -0.92887 D2 1.18772 0.00000 0.00000 -0.00007 -0.00007 1.18764 D3 -3.04537 0.00000 0.00000 -0.00001 -0.00001 -3.04538 D4 0.92883 0.00000 0.00000 0.00004 0.00004 0.92887 D5 3.04537 0.00000 0.00000 0.00001 0.00001 3.04538 D6 -1.18772 0.00000 0.00000 0.00007 0.00007 -1.18764 D7 3.04537 0.00000 0.00000 0.00001 0.00001 3.04538 D8 -1.18772 0.00000 0.00000 0.00007 0.00007 -1.18764 D9 0.92883 0.00000 0.00000 0.00004 0.00004 0.92887 D10 1.18772 0.00000 0.00000 -0.00007 -0.00007 1.18764 D11 -3.04537 0.00000 0.00000 -0.00001 -0.00001 -3.04538 D12 -0.92883 0.00000 0.00000 -0.00004 -0.00004 -0.92887 D13 -3.04537 0.00000 0.00000 -0.00001 -0.00001 -3.04538 D14 -0.92883 0.00000 0.00000 -0.00004 -0.00004 -0.92887 D15 1.18772 0.00000 0.00000 -0.00007 -0.00007 1.18764 D16 -1.18772 0.00000 0.00000 0.00007 0.00007 -1.18764 D17 0.92883 0.00000 0.00000 0.00004 0.00004 0.92887 D18 3.04537 0.00000 0.00000 0.00001 0.00001 3.04538 Item Value Threshold Converged? Maximum Force 0.000042 0.000015 NO RMS Force 0.000015 0.000010 NO Maximum Displacement 0.000101 0.000060 NO RMS Displacement 0.000046 0.000040 NO Predicted change in Energy=-1.839884D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.521175 2 6 0 0.000000 1.644149 -0.265467 3 1 0 0.000000 1.548861 -1.352686 4 1 0 -0.891056 2.169720 0.082888 5 1 0 0.891056 2.169720 0.082888 6 6 0 -1.423875 -0.822075 -0.265467 7 1 0 -1.433505 -1.856537 0.082888 8 1 0 -2.324561 -0.313183 0.082888 9 1 0 -1.341353 -0.774430 -1.352686 10 6 0 1.423875 -0.822075 -0.265467 11 1 0 1.433505 -1.856537 0.082888 12 1 0 1.341353 -0.774430 -1.352686 13 1 0 2.324561 -0.313183 0.082888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822644 0.000000 3 H 2.431115 1.091386 0.000000 4 H 2.386160 1.091584 1.800088 0.000000 5 H 2.386160 1.091584 1.800088 1.782111 0.000000 6 C 1.822644 2.847750 2.971666 3.058771 3.798827 7 H 2.386160 3.798827 3.963905 4.062634 4.649121 8 H 2.386160 3.058771 3.306306 2.867010 4.062634 9 H 2.431115 2.971666 2.682706 3.306306 3.963905 10 C 1.822644 2.847750 2.971666 3.798827 3.058771 11 H 2.386160 3.798827 3.963905 4.649121 4.062634 12 H 2.431115 2.971666 2.682706 3.963905 3.306306 13 H 2.386160 3.058771 3.306306 4.062634 2.867010 6 7 8 9 10 6 C 0.000000 7 H 1.091584 0.000000 8 H 1.091584 1.782111 0.000000 9 H 1.091386 1.800088 1.800088 0.000000 10 C 2.847750 3.058771 3.798827 2.971666 0.000000 11 H 3.058771 2.867010 4.062634 3.306306 1.091584 12 H 2.971666 3.306306 3.963905 2.682706 1.091386 13 H 3.798827 4.062634 4.649121 3.963905 1.091584 11 12 13 11 H 0.000000 12 H 1.800088 0.000000 13 H 1.782111 1.800088 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.521183 2 6 0 0.000000 1.644149 -0.265459 3 1 0 0.000000 1.548861 -1.352678 4 1 0 -0.891056 2.169720 0.082895 5 1 0 0.891056 2.169720 0.082895 6 6 0 -1.423875 -0.822075 -0.265459 7 1 0 -1.433505 -1.856537 0.082895 8 1 0 -2.324561 -0.313183 0.082895 9 1 0 -1.341353 -0.774430 -1.352678 10 6 0 1.423875 -0.822075 -0.265459 11 1 0 1.433505 -1.856537 0.082895 12 1 0 1.341353 -0.774430 -1.352678 13 1 0 2.324561 -0.313183 0.082895 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9071787 5.9071787 3.6664797 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9409683286 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.73D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 Initial guess 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 (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683273017 A.U. after 7 cycles NFock= 7 Conv=0.30D-09 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 16 0.000000000 0.000000000 0.000001970 2 6 0.000000000 0.000000391 0.000002585 3 1 0.000000000 0.000000463 -0.000001477 4 1 -0.000001833 -0.000001822 -0.000000882 5 1 0.000001833 -0.000001822 -0.000000882 6 6 -0.000000338 -0.000000195 0.000002585 7 1 0.000002494 -0.000000677 -0.000000882 8 1 0.000000661 0.000002498 -0.000000882 9 1 -0.000000401 -0.000000231 -0.000001477 10 6 0.000000338 -0.000000195 0.000002585 11 1 -0.000002494 -0.000000677 -0.000000882 12 1 0.000000401 -0.000000231 -0.000001477 13 1 -0.000000661 0.000002498 -0.000000882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002585 RMS 0.000001399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003022 RMS 0.000001308 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.82D-08 DEPred=-1.84D-08 R= 9.87D-01 Trust test= 9.87D-01 RLast= 3.99D-04 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.05125 0.07221 Eigenvalues --- 0.07221 0.07221 0.07408 0.07679 0.07679 Eigenvalues --- 0.13398 0.13398 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16293 0.24404 0.24411 0.24411 0.33994 Eigenvalues --- 0.34623 0.34623 0.34623 0.34623 0.34623 Eigenvalues --- 0.34655 0.34655 0.35479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.34445727D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.98721 0.01279 Iteration 1 RMS(Cart)= 0.00002009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.24D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44430 0.00000 0.00000 -0.00001 -0.00001 3.44429 R2 3.44430 0.00000 0.00000 -0.00001 -0.00001 3.44429 R3 3.44430 0.00000 0.00000 -0.00001 -0.00001 3.44429 R4 2.06242 0.00000 0.00000 0.00001 0.00000 2.06243 R5 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R6 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R7 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R8 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R9 2.06242 0.00000 0.00000 0.00001 0.00000 2.06243 R10 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R11 2.06242 0.00000 0.00000 0.00001 0.00000 2.06243 R12 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 A1 1.79322 0.00000 0.00000 -0.00001 -0.00001 1.79320 A2 1.79322 0.00000 0.00000 -0.00001 -0.00001 1.79320 A3 1.79322 0.00000 0.00000 -0.00001 -0.00001 1.79320 A4 1.92963 0.00000 0.00000 0.00000 0.00000 1.92964 A5 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A6 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A7 1.93901 0.00000 0.00000 -0.00001 -0.00001 1.93900 A8 1.93901 0.00000 0.00000 -0.00001 -0.00001 1.93900 A9 1.90994 0.00000 0.00000 0.00003 0.00003 1.90997 A10 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A11 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A12 1.92963 0.00000 0.00000 0.00000 0.00000 1.92964 A13 1.90994 0.00000 0.00000 0.00003 0.00003 1.90997 A14 1.93901 0.00000 0.00000 -0.00001 -0.00001 1.93900 A15 1.93901 0.00000 0.00000 -0.00001 -0.00001 1.93900 A16 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A17 1.92963 0.00000 0.00000 0.00000 0.00000 1.92964 A18 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A19 1.93901 0.00000 0.00000 -0.00001 -0.00001 1.93900 A20 1.90994 0.00000 0.00000 0.00003 0.00003 1.90997 A21 1.93901 0.00000 0.00000 -0.00001 -0.00001 1.93900 D1 -0.92887 0.00000 0.00000 0.00001 0.00001 -0.92886 D2 1.18764 0.00000 0.00000 0.00000 0.00000 1.18764 D3 -3.04538 0.00000 0.00000 0.00002 0.00002 -3.04536 D4 0.92887 0.00000 0.00000 -0.00001 -0.00001 0.92886 D5 3.04538 0.00000 0.00000 -0.00002 -0.00002 3.04536 D6 -1.18764 0.00000 0.00000 0.00000 0.00000 -1.18764 D7 3.04538 0.00000 0.00000 -0.00002 -0.00002 3.04536 D8 -1.18764 0.00000 0.00000 0.00000 0.00000 -1.18764 D9 0.92887 0.00000 0.00000 -0.00001 -0.00001 0.92886 D10 1.18764 0.00000 0.00000 0.00000 0.00000 1.18764 D11 -3.04538 0.00000 0.00000 0.00002 0.00002 -3.04536 D12 -0.92887 0.00000 0.00000 0.00001 0.00001 -0.92886 D13 -3.04538 0.00000 0.00000 0.00002 0.00002 -3.04536 D14 -0.92887 0.00000 0.00000 0.00001 0.00001 -0.92886 D15 1.18764 0.00000 0.00000 0.00000 0.00000 1.18764 D16 -1.18764 0.00000 0.00000 0.00000 0.00000 -1.18764 D17 0.92887 0.00000 0.00000 -0.00001 -0.00001 0.92886 D18 3.04538 0.00000 0.00000 -0.00002 -0.00002 3.04536 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000043 0.000060 YES RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-3.454707D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8226 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8226 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8226 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0914 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0914 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.7437 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.7437 -DE/DX = 0.0 ! ! A3 A(6,1,10) 102.7437 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.5599 -DE/DX = 0.0 ! ! A5 A(1,2,4) 107.2529 -DE/DX = 0.0 ! ! A6 A(1,2,5) 107.2529 -DE/DX = 0.0 ! ! A7 A(3,2,4) 111.0969 -DE/DX = 0.0 ! ! A8 A(3,2,5) 111.0969 -DE/DX = 0.0 ! ! A9 A(4,2,5) 109.4314 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.2529 -DE/DX = 0.0 ! ! A11 A(1,6,8) 107.2529 -DE/DX = 0.0 ! ! A12 A(1,6,9) 110.5599 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.4314 -DE/DX = 0.0 ! ! A14 A(7,6,9) 111.0969 -DE/DX = 0.0 ! ! A15 A(8,6,9) 111.0969 -DE/DX = 0.0 ! ! A16 A(1,10,11) 107.2529 -DE/DX = 0.0 ! ! A17 A(1,10,12) 110.5599 -DE/DX = 0.0 ! ! A18 A(1,10,13) 107.2529 -DE/DX = 0.0 ! ! A19 A(11,10,12) 111.0969 -DE/DX = 0.0 ! ! A20 A(11,10,13) 109.4314 -DE/DX = 0.0 ! ! A21 A(12,10,13) 111.0969 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.2203 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 68.0469 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -174.4876 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 53.2203 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 174.4876 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -68.0469 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 174.4876 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -68.0469 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 53.2203 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 68.0469 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -174.4876 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -53.2203 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) -174.4876 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -53.2203 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) 68.0469 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) -68.0469 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) 53.2203 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) 174.4876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.521175 2 6 0 0.000000 1.644149 -0.265467 3 1 0 0.000000 1.548861 -1.352686 4 1 0 -0.891056 2.169720 0.082888 5 1 0 0.891056 2.169720 0.082888 6 6 0 -1.423875 -0.822075 -0.265467 7 1 0 -1.433505 -1.856537 0.082888 8 1 0 -2.324561 -0.313183 0.082888 9 1 0 -1.341353 -0.774430 -1.352686 10 6 0 1.423875 -0.822075 -0.265467 11 1 0 1.433505 -1.856537 0.082888 12 1 0 1.341353 -0.774430 -1.352686 13 1 0 2.324561 -0.313183 0.082888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822644 0.000000 3 H 2.431115 1.091386 0.000000 4 H 2.386160 1.091584 1.800088 0.000000 5 H 2.386160 1.091584 1.800088 1.782111 0.000000 6 C 1.822644 2.847750 2.971666 3.058771 3.798827 7 H 2.386160 3.798827 3.963905 4.062634 4.649121 8 H 2.386160 3.058771 3.306306 2.867010 4.062634 9 H 2.431115 2.971666 2.682706 3.306306 3.963905 10 C 1.822644 2.847750 2.971666 3.798827 3.058771 11 H 2.386160 3.798827 3.963905 4.649121 4.062634 12 H 2.431115 2.971666 2.682706 3.963905 3.306306 13 H 2.386160 3.058771 3.306306 4.062634 2.867010 6 7 8 9 10 6 C 0.000000 7 H 1.091584 0.000000 8 H 1.091584 1.782111 0.000000 9 H 1.091386 1.800088 1.800088 0.000000 10 C 2.847750 3.058771 3.798827 2.971666 0.000000 11 H 3.058771 2.867010 4.062634 3.306306 1.091584 12 H 2.971666 3.306306 3.963905 2.682706 1.091386 13 H 3.798827 4.062634 4.649121 3.963905 1.091584 11 12 13 11 H 0.000000 12 H 1.800088 0.000000 13 H 1.782111 1.800088 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.521183 2 6 0 0.000000 1.644149 -0.265459 3 1 0 0.000000 1.548861 -1.352678 4 1 0 -0.891056 2.169720 0.082895 5 1 0 0.891056 2.169720 0.082895 6 6 0 -1.423875 -0.822075 -0.265459 7 1 0 -1.433505 -1.856537 0.082895 8 1 0 -2.324561 -0.313183 0.082895 9 1 0 -1.341353 -0.774430 -1.352678 10 6 0 1.423875 -0.822075 -0.265459 11 1 0 1.433505 -1.856537 0.082895 12 1 0 1.341353 -0.774430 -1.352678 13 1 0 2.324561 -0.313183 0.082895 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9071787 5.9071787 3.6664797 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92092 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66854 -0.66215 -0.66215 Alpha occ. eigenvalues -- -0.62221 -0.62221 -0.60268 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17626 -0.17626 -0.13428 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05809 -0.05753 -0.02776 -0.02776 -0.00493 Alpha virt. eigenvalues -- -0.00493 0.01358 0.16086 0.17615 0.17615 Alpha virt. eigenvalues -- 0.23369 0.23369 0.25272 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45546 0.48796 0.48796 0.56394 Alpha virt. eigenvalues -- 0.58598 0.59308 0.59308 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71071 0.71071 0.71732 Alpha virt. eigenvalues -- 0.71732 0.71840 0.80389 0.80389 1.09274 Alpha virt. eigenvalues -- 1.10800 1.10800 1.21620 1.24092 1.24092 Alpha virt. eigenvalues -- 1.31731 1.31731 1.39901 1.74936 1.81888 Alpha virt. eigenvalues -- 1.81888 1.82560 1.82574 1.84396 1.84396 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89732 1.91315 1.91315 Alpha virt. eigenvalues -- 2.15000 2.15000 2.15223 2.15337 2.16388 Alpha virt. eigenvalues -- 2.16388 2.38463 2.42226 2.42226 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62134 2.63299 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93730 2.99012 2.99012 3.18694 3.20244 Alpha virt. eigenvalues -- 3.20244 3.21843 3.22616 3.22616 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23994 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971336 0.250604 -0.032216 -0.030588 -0.030588 0.250604 2 C 0.250604 5.162914 0.376172 0.381889 0.381889 -0.030111 3 H -0.032216 0.376172 0.492233 -0.018448 -0.018448 -0.004101 4 H -0.030588 0.381889 -0.018448 0.462082 -0.014795 -0.000573 5 H -0.030588 0.381889 -0.018448 -0.014795 0.462082 0.002099 6 C 0.250604 -0.030111 -0.004101 -0.000573 0.002099 5.162914 7 H -0.030588 0.002099 0.000005 0.000001 -0.000052 0.381889 8 H -0.030588 -0.000573 -0.000283 0.001494 0.000001 0.381889 9 H -0.032216 -0.004101 0.004024 -0.000283 0.000005 0.376172 10 C 0.250604 -0.030111 -0.004101 0.002099 -0.000573 -0.030111 11 H -0.030588 0.002099 0.000005 -0.000052 0.000001 -0.000573 12 H -0.032216 -0.004101 0.004024 0.000005 -0.000283 -0.004101 13 H -0.030588 -0.000573 -0.000283 0.000001 0.001494 0.002099 7 8 9 10 11 12 1 S -0.030588 -0.030588 -0.032216 0.250604 -0.030588 -0.032216 2 C 0.002099 -0.000573 -0.004101 -0.030111 0.002099 -0.004101 3 H 0.000005 -0.000283 0.004024 -0.004101 0.000005 0.004024 4 H 0.000001 0.001494 -0.000283 0.002099 -0.000052 0.000005 5 H -0.000052 0.000001 0.000005 -0.000573 0.000001 -0.000283 6 C 0.381889 0.381889 0.376172 -0.030111 -0.000573 -0.004101 7 H 0.462082 -0.014795 -0.018448 -0.000573 0.001494 -0.000283 8 H -0.014795 0.462082 -0.018448 0.002099 0.000001 0.000005 9 H -0.018448 -0.018448 0.492233 -0.004101 -0.000283 0.004024 10 C -0.000573 0.002099 -0.004101 5.162914 0.381889 0.376172 11 H 0.001494 0.000001 -0.000283 0.381889 0.462082 -0.018448 12 H -0.000283 0.000005 0.004024 0.376172 -0.018448 0.492233 13 H 0.000001 -0.000052 0.000005 0.381889 -0.014795 -0.018448 13 1 S -0.030588 2 C -0.000573 3 H -0.000283 4 H 0.000001 5 H 0.001494 6 C 0.002099 7 H 0.000001 8 H -0.000052 9 H 0.000005 10 C 0.381889 11 H -0.014795 12 H -0.018448 13 H 0.462082 Mulliken charges: 1 1 S 0.557027 2 C -0.488097 3 H 0.201416 4 H 0.217169 5 H 0.217169 6 C -0.488097 7 H 0.217169 8 H 0.217169 9 H 0.201416 10 C -0.488097 11 H 0.217169 12 H 0.201416 13 H 0.217169 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557027 2 C 0.147658 6 C 0.147658 10 C 0.147658 Electronic spatial extent (au): = 413.9560 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8900 YY= -22.8900 ZZ= -30.6368 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5823 YY= 2.5823 ZZ= -5.1646 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0082 ZZZ= -5.4634 XYY= 0.0000 XXY= -3.0082 XXZ= 0.7848 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7848 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2052 YYYY= -194.2052 ZZZZ= -76.3867 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5821 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7351 XXZZ= -50.5173 YYZZ= -50.5173 XXYZ= 2.5821 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859409683286D+02 E-N=-1.583506062089D+03 KE= 5.151294799054D+02 Symmetry A' KE= 4.360000696817D+02 Symmetry A" KE= 7.912941022367D+01 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\12- Feb-2015\0\\# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine scf=conver=9\\[S(CH3)3]+ optimisation+frequency\\1,1 \S,0.,0.,0.5211747428\C,0.,1.6441490905,-0.2654667428\H,0.,1.548860816 8,-1.3526855019\H,-0.891055546,2.1697201215,0.0828875002\H,0.891055546 ,2.1697201215,0.0828875002\C,-1.4238748799,-0.8220745452,-0.2654667428 \H,-1.4335049713,-1.8565367998,0.0828875002\H,-2.3245605173,-0.3131833 217,0.0828875002\H,-1.3413528143,-0.7744304084,-1.3526855019\C,1.42387 48799,-0.8220745452,-0.2654667428\H,1.4335049713,-1.8565367998,0.08288 75002\H,1.3413528143,-0.7744304084,-1.3526855019\H,2.3245605173,-0.313 1833217,0.0828875002\\Version=ES64L-G09RevD.01\State=1-A1\HF=-517.6832 73\RMSD=2.955e-10\RMSF=1.399e-06\Dipole=0.,0.,-0.3796816\Quadrupole=1. 9198624,1.9198624,-3.8397249,0.,0.,0.\PG=C03V [C3(S1),3SGV(C1H1),X(H6) ]\\@ NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 0 days 0 hours 0 minutes 48.1 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Feb 12 22:29:44 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 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=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=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]+ optimisation+frequency --------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.,0.,0.5211747428 C,0,0.,1.6441490905,-0.2654667428 H,0,0.,1.5488608168,-1.3526855019 H,0,-0.891055546,2.1697201215,0.0828875002 H,0,0.891055546,2.1697201215,0.0828875002 C,0,-1.4238748799,-0.8220745452,-0.2654667428 H,0,-1.4335049713,-1.8565367998,0.0828875002 H,0,-2.3245605173,-0.3131833217,0.0828875002 H,0,-1.3413528143,-0.7744304084,-1.3526855019 C,0,1.4238748799,-0.8220745452,-0.2654667428 H,0,1.4335049713,-1.8565367998,0.0828875002 H,0,1.3413528143,-0.7744304084,-1.3526855019 H,0,2.3245605173,-0.3131833217,0.0828875002 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8226 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.8226 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.8226 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0914 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0916 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0916 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0916 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0916 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0914 calculate D2E/DX2 analytically ! ! R10 R(10,11) 1.0916 calculate D2E/DX2 analytically ! ! R11 R(10,12) 1.0914 calculate D2E/DX2 analytically ! ! R12 R(10,13) 1.0916 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 102.7437 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 102.7437 calculate D2E/DX2 analytically ! ! A3 A(6,1,10) 102.7437 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.5599 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 107.2529 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 107.2529 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 111.0969 calculate D2E/DX2 analytically ! ! A8 A(3,2,5) 111.0969 calculate D2E/DX2 analytically ! ! A9 A(4,2,5) 109.4314 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 107.2529 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 107.2529 calculate D2E/DX2 analytically ! ! A12 A(1,6,9) 110.5599 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 109.4314 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 111.0969 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 111.0969 calculate D2E/DX2 analytically ! ! A16 A(1,10,11) 107.2529 calculate D2E/DX2 analytically ! ! A17 A(1,10,12) 110.5599 calculate D2E/DX2 analytically ! ! A18 A(1,10,13) 107.2529 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 111.0969 calculate D2E/DX2 analytically ! ! A20 A(11,10,13) 109.4314 calculate D2E/DX2 analytically ! ! A21 A(12,10,13) 111.0969 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -53.2203 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 68.0469 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) -174.4876 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 53.2203 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 174.4876 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -68.0469 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 174.4876 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -68.0469 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,9) 53.2203 calculate D2E/DX2 analytically ! ! D10 D(10,1,6,7) 68.0469 calculate D2E/DX2 analytically ! ! D11 D(10,1,6,8) -174.4876 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,9) -53.2203 calculate D2E/DX2 analytically ! ! D13 D(2,1,10,11) -174.4876 calculate D2E/DX2 analytically ! ! D14 D(2,1,10,12) -53.2203 calculate D2E/DX2 analytically ! ! D15 D(2,1,10,13) 68.0469 calculate D2E/DX2 analytically ! ! D16 D(6,1,10,11) -68.0469 calculate D2E/DX2 analytically ! ! D17 D(6,1,10,12) 53.2203 calculate D2E/DX2 analytically ! ! D18 D(6,1,10,13) 174.4876 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 16 0 0.000000 0.000000 0.521175 2 6 0 0.000000 1.644149 -0.265467 3 1 0 0.000000 1.548861 -1.352686 4 1 0 -0.891056 2.169720 0.082888 5 1 0 0.891056 2.169720 0.082888 6 6 0 -1.423875 -0.822075 -0.265467 7 1 0 -1.433505 -1.856537 0.082888 8 1 0 -2.324561 -0.313183 0.082888 9 1 0 -1.341353 -0.774430 -1.352686 10 6 0 1.423875 -0.822075 -0.265467 11 1 0 1.433505 -1.856537 0.082888 12 1 0 1.341353 -0.774430 -1.352686 13 1 0 2.324561 -0.313183 0.082888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822644 0.000000 3 H 2.431115 1.091386 0.000000 4 H 2.386160 1.091584 1.800088 0.000000 5 H 2.386160 1.091584 1.800088 1.782111 0.000000 6 C 1.822644 2.847750 2.971666 3.058771 3.798827 7 H 2.386160 3.798827 3.963905 4.062634 4.649121 8 H 2.386160 3.058771 3.306306 2.867010 4.062634 9 H 2.431115 2.971666 2.682706 3.306306 3.963905 10 C 1.822644 2.847750 2.971666 3.798827 3.058771 11 H 2.386160 3.798827 3.963905 4.649121 4.062634 12 H 2.431115 2.971666 2.682706 3.963905 3.306306 13 H 2.386160 3.058771 3.306306 4.062634 2.867010 6 7 8 9 10 6 C 0.000000 7 H 1.091584 0.000000 8 H 1.091584 1.782111 0.000000 9 H 1.091386 1.800088 1.800088 0.000000 10 C 2.847750 3.058771 3.798827 2.971666 0.000000 11 H 3.058771 2.867010 4.062634 3.306306 1.091584 12 H 2.971666 3.306306 3.963905 2.682706 1.091386 13 H 3.798827 4.062634 4.649121 3.963905 1.091584 11 12 13 11 H 0.000000 12 H 1.800088 0.000000 13 H 1.782111 1.800088 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.521183 2 6 0 0.000000 1.644149 -0.265459 3 1 0 0.000000 1.548861 -1.352678 4 1 0 -0.891056 2.169720 0.082895 5 1 0 0.891056 2.169720 0.082895 6 6 0 -1.423875 -0.822075 -0.265459 7 1 0 -1.433505 -1.856537 0.082895 8 1 0 -2.324561 -0.313183 0.082895 9 1 0 -1.341353 -0.774430 -1.352678 10 6 0 1.423875 -0.822075 -0.265459 11 1 0 1.433505 -1.856537 0.082895 12 1 0 1.341353 -0.774430 -1.352678 13 1 0 2.324561 -0.313183 0.082895 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9071787 5.9071787 3.6664797 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 45 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 45 symmetry adapted basis functions of A" symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9409683286 Hartrees. NAtoms= 13 NActive= 13 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.73D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 Initial guess 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 (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -517.683273017 A.U. after 1 cycles NFock= 1 Conv=0.72D-18 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 109 NOA= 21 NOB= 21 NVA= 88 NVB= 88 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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 symmetry-blocked form, NReq=26993532. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.23D-14 6.67D-09 XBig12= 3.65D+01 2.76D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.23D-14 6.67D-09 XBig12= 4.48D+00 7.16D-01. 15 vectors produced by pass 2 Test12= 1.23D-14 6.67D-09 XBig12= 2.07D-01 1.17D-01. 15 vectors produced by pass 3 Test12= 1.23D-14 6.67D-09 XBig12= 1.96D-03 1.52D-02. 15 vectors produced by pass 4 Test12= 1.23D-14 6.67D-09 XBig12= 9.07D-06 5.59D-04. 14 vectors produced by pass 5 Test12= 1.23D-14 6.67D-09 XBig12= 3.33D-08 3.31D-05. 6 vectors produced by pass 6 Test12= 1.23D-14 6.67D-09 XBig12= 4.35D-11 1.16D-06. 3 vectors produced by pass 7 Test12= 1.23D-14 6.67D-09 XBig12= 5.10D-14 4.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 98 with 15 vectors. Isotropic polarizability for W= 0.000000 47.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.16708 -10.41827 -10.41827 -10.41826 -8.22561 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18210 -1.06907 -0.92092 Alpha occ. eigenvalues -- -0.92092 -0.81207 -0.66854 -0.66215 -0.66215 Alpha occ. eigenvalues -- -0.62221 -0.62221 -0.60268 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51513 Alpha virt. eigenvalues -- -0.17626 -0.17626 -0.13428 -0.09932 -0.05809 Alpha virt. eigenvalues -- -0.05809 -0.05753 -0.02776 -0.02776 -0.00493 Alpha virt. eigenvalues -- -0.00493 0.01358 0.16086 0.17615 0.17615 Alpha virt. eigenvalues -- 0.23369 0.23369 0.25272 0.37267 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45546 0.48796 0.48796 0.56394 Alpha virt. eigenvalues -- 0.58598 0.59308 0.59308 0.65038 0.65038 Alpha virt. eigenvalues -- 0.65522 0.66936 0.71071 0.71071 0.71732 Alpha virt. eigenvalues -- 0.71732 0.71840 0.80389 0.80389 1.09274 Alpha virt. eigenvalues -- 1.10800 1.10800 1.21620 1.24092 1.24092 Alpha virt. eigenvalues -- 1.31731 1.31731 1.39901 1.74936 1.81888 Alpha virt. eigenvalues -- 1.81888 1.82560 1.82574 1.84396 1.84396 Alpha virt. eigenvalues -- 1.87310 1.87310 1.89732 1.91315 1.91315 Alpha virt. eigenvalues -- 2.15000 2.15000 2.15223 2.15337 2.16388 Alpha virt. eigenvalues -- 2.16388 2.38463 2.42226 2.42226 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62134 2.63299 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93730 2.99012 2.99012 3.18694 3.20244 Alpha virt. eigenvalues -- 3.20244 3.21843 3.22616 3.22616 3.70237 Alpha virt. eigenvalues -- 4.20640 4.23994 4.23994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.971336 0.250604 -0.032216 -0.030588 -0.030588 0.250604 2 C 0.250604 5.162914 0.376172 0.381889 0.381889 -0.030111 3 H -0.032216 0.376172 0.492233 -0.018448 -0.018448 -0.004101 4 H -0.030588 0.381889 -0.018448 0.462082 -0.014795 -0.000573 5 H -0.030588 0.381889 -0.018448 -0.014795 0.462082 0.002099 6 C 0.250604 -0.030111 -0.004101 -0.000573 0.002099 5.162914 7 H -0.030588 0.002099 0.000005 0.000001 -0.000052 0.381889 8 H -0.030588 -0.000573 -0.000283 0.001494 0.000001 0.381889 9 H -0.032216 -0.004101 0.004024 -0.000283 0.000005 0.376172 10 C 0.250604 -0.030111 -0.004101 0.002099 -0.000573 -0.030111 11 H -0.030588 0.002099 0.000005 -0.000052 0.000001 -0.000573 12 H -0.032216 -0.004101 0.004024 0.000005 -0.000283 -0.004101 13 H -0.030588 -0.000573 -0.000283 0.000001 0.001494 0.002099 7 8 9 10 11 12 1 S -0.030588 -0.030588 -0.032216 0.250604 -0.030588 -0.032216 2 C 0.002099 -0.000573 -0.004101 -0.030111 0.002099 -0.004101 3 H 0.000005 -0.000283 0.004024 -0.004101 0.000005 0.004024 4 H 0.000001 0.001494 -0.000283 0.002099 -0.000052 0.000005 5 H -0.000052 0.000001 0.000005 -0.000573 0.000001 -0.000283 6 C 0.381889 0.381889 0.376172 -0.030111 -0.000573 -0.004101 7 H 0.462082 -0.014795 -0.018448 -0.000573 0.001494 -0.000283 8 H -0.014795 0.462082 -0.018448 0.002099 0.000001 0.000005 9 H -0.018448 -0.018448 0.492233 -0.004101 -0.000283 0.004024 10 C -0.000573 0.002099 -0.004101 5.162914 0.381889 0.376172 11 H 0.001494 0.000001 -0.000283 0.381889 0.462082 -0.018448 12 H -0.000283 0.000005 0.004024 0.376172 -0.018448 0.492233 13 H 0.000001 -0.000052 0.000005 0.381889 -0.014795 -0.018448 13 1 S -0.030588 2 C -0.000573 3 H -0.000283 4 H 0.000001 5 H 0.001494 6 C 0.002099 7 H 0.000001 8 H -0.000052 9 H 0.000005 10 C 0.381889 11 H -0.014795 12 H -0.018448 13 H 0.462082 Mulliken charges: 1 1 S 0.557027 2 C -0.488097 3 H 0.201416 4 H 0.217169 5 H 0.217169 6 C -0.488097 7 H 0.217169 8 H 0.217169 9 H 0.201416 10 C -0.488097 11 H 0.217169 12 H 0.201416 13 H 0.217169 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557027 2 C 0.147658 6 C 0.147658 10 C 0.147658 APT charges: 1 1 S 0.387870 2 C -0.005640 3 H 0.044489 4 H 0.082596 5 H 0.082596 6 C -0.005642 7 H 0.082598 8 H 0.082597 9 H 0.044490 10 C -0.005642 11 H 0.082598 12 H 0.044490 13 H 0.082597 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.387870 2 C 0.204041 6 C 0.204043 10 C 0.204043 Electronic spatial extent (au): = 413.9560 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9651 Tot= 0.9651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8900 YY= -22.8900 ZZ= -30.6368 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5823 YY= 2.5823 ZZ= -5.1646 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0082 ZZZ= -5.4634 XYY= 0.0000 XXY= -3.0082 XXZ= 0.7848 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7848 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2052 YYYY= -194.2052 ZZZZ= -76.3867 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5821 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7351 XXZZ= -50.5173 YYZZ= -50.5173 XXYZ= 2.5821 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859409683286D+02 E-N=-1.583506062089D+03 KE= 5.151294799054D+02 Symmetry A' KE= 4.360000696817D+02 Symmetry A" KE= 7.912941022367D+01 Exact polarizability: 52.241 0.000 52.241 0.000 0.000 39.244 Approx polarizability: 72.302 0.000 72.302 0.000 0.000 57.981 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.9355 -7.6384 -7.6351 -0.0035 0.0030 0.0087 Low frequencies --- 161.9978 199.6727 199.6727 Diagonal vibrational polarizability: 0.9117793 0.9117812 0.9922611 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 A2 E E Frequencies -- 161.9976 199.6727 199.6727 Red. masses -- 1.0177 1.0382 1.0382 Frc consts -- 0.0157 0.0244 0.0244 IR Inten -- 0.0000 0.0590 0.0590 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 2 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.04 3 1 0.35 0.00 0.00 0.44 0.00 0.00 0.00 0.04 0.04 4 1 -0.15 -0.12 -0.26 -0.26 -0.18 -0.36 0.00 -0.01 0.06 5 1 -0.15 0.12 0.26 -0.26 0.18 0.36 0.00 -0.01 0.06 6 6 -0.01 0.02 0.00 -0.01 0.00 0.03 0.00 0.01 -0.02 7 1 0.18 -0.08 -0.26 -0.14 0.07 0.23 -0.25 0.11 0.28 8 1 -0.02 -0.19 0.26 0.02 0.16 -0.13 0.02 0.27 -0.34 9 1 -0.17 0.30 0.00 0.08 -0.21 0.03 0.21 -0.32 -0.02 10 6 -0.01 -0.02 0.00 -0.01 0.00 -0.03 0.00 0.01 -0.02 11 1 0.18 0.08 0.26 -0.14 -0.07 -0.23 0.25 0.11 0.28 12 1 -0.17 -0.30 0.00 0.08 0.21 -0.03 -0.21 -0.32 -0.02 13 1 -0.02 0.19 -0.26 0.02 -0.16 0.13 -0.02 0.27 -0.34 4 5 6 E E A1 Frequencies -- 255.4231 255.4232 284.7623 Red. masses -- 2.5383 2.5383 2.8081 Frc consts -- 0.0976 0.0976 0.1342 IR Inten -- 0.0825 0.0825 0.0190 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.09 0.00 -0.09 0.00 0.00 0.00 0.00 0.17 2 6 0.00 0.13 0.06 0.24 0.00 0.00 0.00 -0.13 -0.10 3 1 0.00 0.21 0.05 0.37 0.00 0.00 0.00 -0.41 -0.08 4 1 0.00 0.10 0.11 0.34 0.23 -0.11 0.00 -0.04 -0.25 5 1 0.00 0.10 0.11 0.34 -0.23 0.11 0.00 -0.04 -0.25 6 6 0.16 -0.15 -0.03 -0.04 -0.16 0.05 0.11 0.06 -0.10 7 1 0.36 -0.13 0.04 0.11 -0.13 0.15 0.04 0.02 -0.25 8 1 0.01 -0.33 -0.15 -0.09 -0.25 0.04 0.03 0.02 -0.25 9 1 0.25 -0.22 -0.03 -0.07 -0.25 0.05 0.35 0.20 -0.08 10 6 -0.16 -0.15 -0.03 -0.04 0.16 -0.05 -0.11 0.06 -0.10 11 1 -0.36 -0.13 0.04 0.11 0.13 -0.15 -0.04 0.02 -0.25 12 1 -0.25 -0.22 -0.03 -0.07 0.25 -0.05 -0.35 0.20 -0.08 13 1 -0.01 -0.33 -0.15 -0.09 0.25 -0.04 -0.03 0.02 -0.25 7 8 9 A1 E E Frequencies -- 623.7943 704.1292 704.1295 Red. masses -- 4.9191 6.1163 6.1163 Frc consts -- 1.1278 1.7867 1.7867 IR Inten -- 2.3469 1.1435 1.1434 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.16 0.25 0.00 0.00 0.00 0.25 0.00 2 6 0.00 0.29 -0.11 0.04 0.00 0.00 0.00 -0.40 0.18 3 1 0.00 0.09 -0.09 -0.06 0.00 0.00 0.00 -0.25 0.17 4 1 -0.02 0.28 -0.16 -0.05 -0.20 0.08 0.04 -0.31 0.16 5 1 0.02 0.28 -0.16 -0.05 0.20 -0.08 -0.04 -0.31 0.16 6 6 -0.25 -0.14 -0.11 -0.29 -0.19 -0.15 -0.19 -0.07 -0.09 7 1 -0.23 -0.16 -0.16 -0.31 -0.19 -0.18 0.05 -0.04 -0.01 8 1 -0.26 -0.12 -0.16 -0.17 -0.03 -0.09 -0.27 -0.18 -0.15 9 1 -0.08 -0.05 -0.09 -0.21 -0.08 -0.14 -0.08 -0.11 -0.08 10 6 0.25 -0.14 -0.11 -0.29 0.19 0.15 0.19 -0.07 -0.09 11 1 0.23 -0.16 -0.16 -0.31 0.19 0.18 -0.05 -0.04 -0.01 12 1 0.08 -0.05 -0.09 -0.21 0.08 0.14 0.08 -0.11 -0.08 13 1 0.26 -0.12 -0.16 -0.17 0.03 0.10 0.27 -0.18 -0.15 10 11 12 A2 E E Frequencies -- 917.8973 958.1598 958.1598 Red. masses -- 1.1572 1.1709 1.1709 Frc consts -- 0.5745 0.6334 0.6334 IR Inten -- 0.0000 1.1025 1.1024 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 2 6 0.07 0.00 0.00 0.00 0.03 0.08 -0.03 0.00 0.00 3 1 -0.17 0.00 0.00 0.00 -0.57 0.14 0.10 -0.01 0.00 4 1 -0.10 -0.35 0.12 -0.06 0.17 -0.28 0.04 0.18 -0.07 5 1 -0.10 0.35 -0.12 0.06 0.18 -0.28 0.04 -0.17 0.06 6 6 -0.03 0.06 0.00 0.00 0.03 -0.04 -0.03 0.00 0.07 7 1 0.35 0.09 0.12 0.21 0.11 0.20 -0.02 -0.09 -0.21 8 1 -0.26 -0.26 -0.12 -0.02 -0.09 0.09 -0.22 -0.10 -0.28 9 1 0.09 -0.15 0.00 -0.21 -0.22 -0.07 0.45 0.20 0.12 10 6 -0.03 -0.06 0.00 0.00 0.03 -0.04 -0.03 0.00 -0.07 11 1 0.35 -0.09 -0.12 -0.21 0.11 0.20 -0.02 0.10 0.21 12 1 0.09 0.15 0.00 0.20 -0.21 -0.07 0.45 -0.21 -0.12 13 1 -0.26 0.26 0.12 0.02 -0.09 0.08 -0.22 0.10 0.28 13 14 15 E E A1 Frequencies -- 1071.2946 1071.2947 1076.3133 Red. masses -- 1.3301 1.3302 1.3695 Frc consts -- 0.8994 0.8994 0.9348 IR Inten -- 11.2820 11.2821 11.9058 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.06 2 6 -0.12 0.00 0.00 0.00 0.01 0.05 0.00 -0.03 -0.08 3 1 0.24 0.00 0.00 0.00 -0.23 0.07 0.00 0.42 -0.12 4 1 0.11 0.47 -0.14 -0.02 0.07 -0.10 0.06 -0.13 0.22 5 1 0.11 -0.47 0.14 0.02 0.07 -0.10 -0.06 -0.13 0.22 6 6 -0.02 0.05 -0.04 0.05 -0.09 -0.02 0.03 0.02 -0.08 7 1 0.27 0.12 0.16 -0.37 -0.10 -0.07 0.08 0.11 0.22 8 1 -0.11 -0.15 0.02 0.34 0.29 0.17 0.14 0.01 0.22 9 1 -0.11 -0.21 -0.06 -0.21 0.13 -0.04 -0.36 -0.21 -0.12 10 6 -0.02 -0.05 0.04 -0.05 -0.09 -0.02 -0.03 0.02 -0.08 11 1 0.27 -0.12 -0.16 0.37 -0.10 -0.07 -0.08 0.11 0.22 12 1 -0.11 0.21 0.06 0.21 0.13 -0.04 0.36 -0.21 -0.12 13 1 -0.11 0.15 -0.02 -0.34 0.29 0.17 -0.14 0.01 0.22 16 17 18 E E A1 Frequencies -- 1371.0586 1371.0586 1407.9745 Red. masses -- 1.1458 1.1458 1.1500 Frc consts -- 1.2691 1.2691 1.3432 IR Inten -- 0.4988 0.4987 1.7737 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.08 0.04 0.00 0.06 -0.03 3 1 -0.02 0.00 0.00 0.00 0.45 -0.02 0.00 -0.31 0.01 4 1 0.00 0.00 -0.01 0.16 0.38 -0.24 -0.11 -0.27 0.17 5 1 0.00 0.00 0.01 -0.16 0.38 -0.24 0.11 -0.27 0.17 6 6 0.06 0.03 0.03 -0.03 -0.02 -0.02 -0.05 -0.03 -0.03 7 1 -0.36 -0.05 -0.20 0.20 0.03 0.13 0.29 0.04 0.17 8 1 -0.22 -0.28 -0.21 0.13 0.16 0.11 0.18 0.23 0.17 9 1 -0.34 -0.18 -0.02 0.18 0.13 0.01 0.27 0.16 0.01 10 6 0.06 -0.03 -0.03 0.03 -0.02 -0.02 0.05 -0.03 -0.03 11 1 -0.36 0.05 0.20 -0.20 0.03 0.13 -0.29 0.04 0.17 12 1 -0.34 0.18 0.02 -0.18 0.13 0.01 -0.27 0.16 0.01 13 1 -0.22 0.28 0.21 -0.13 0.16 0.11 -0.18 0.23 0.17 19 20 21 A2 E E Frequencies -- 1451.6107 1464.3959 1464.3959 Red. masses -- 1.0515 1.0480 1.0480 Frc consts -- 1.3055 1.3241 1.3241 IR Inten -- 0.0000 10.0223 10.0220 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 0.00 0.00 0.02 0.05 0.00 0.00 0.00 3 1 0.42 0.00 0.00 0.00 0.31 0.00 -0.07 0.00 0.00 4 1 0.04 -0.06 0.27 -0.31 -0.27 -0.33 -0.01 0.01 -0.04 5 1 0.04 0.06 -0.27 0.31 -0.27 -0.33 -0.01 -0.01 0.04 6 6 0.02 -0.03 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.04 7 1 0.04 0.07 0.27 -0.19 0.08 0.20 0.34 -0.11 -0.26 8 1 -0.07 0.00 -0.27 -0.06 -0.20 0.13 0.06 0.35 -0.31 9 1 -0.21 0.37 0.00 0.11 0.13 0.00 -0.25 -0.11 0.00 10 6 0.02 0.03 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.04 11 1 0.04 -0.07 -0.27 0.19 0.08 0.20 0.34 0.11 0.26 12 1 -0.21 -0.37 0.00 -0.11 0.13 0.00 -0.25 0.11 0.00 13 1 -0.07 0.00 0.27 0.06 -0.20 0.13 0.06 -0.35 0.31 22 23 24 E E A1 Frequencies -- 1472.6279 1472.6279 1484.8483 Red. masses -- 1.0449 1.0449 1.0432 Frc consts -- 1.3351 1.3351 1.3551 IR Inten -- 24.9846 24.9847 42.0873 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 3 1 0.58 0.00 0.00 0.00 0.04 0.01 0.00 -0.24 0.00 4 1 0.05 -0.11 0.38 -0.03 -0.02 -0.05 0.22 0.20 0.23 5 1 0.05 0.11 -0.38 0.03 -0.02 -0.05 -0.22 0.20 0.23 6 6 -0.01 0.02 0.01 -0.02 0.03 0.00 0.01 0.00 -0.03 7 1 -0.01 -0.07 -0.23 -0.07 -0.08 -0.30 -0.28 0.09 0.23 8 1 0.06 0.03 0.15 0.10 -0.01 0.35 -0.06 -0.29 0.23 9 1 0.11 -0.27 0.00 0.27 -0.43 0.00 0.20 0.12 0.00 10 6 -0.01 -0.02 -0.01 0.02 0.03 0.00 -0.01 0.00 -0.03 11 1 -0.01 0.07 0.23 0.07 -0.08 -0.30 0.28 0.09 0.23 12 1 0.11 0.27 0.00 -0.27 -0.43 0.00 -0.20 0.12 0.00 13 1 0.06 -0.03 -0.15 -0.10 -0.01 0.35 0.06 -0.29 0.23 25 26 27 A1 E E Frequencies -- 3073.5754 3074.6782 3074.6782 Red. masses -- 1.0286 1.0285 1.0285 Frc consts -- 5.7252 5.7289 5.7289 IR Inten -- 0.4012 3.0866 3.0870 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.03 -0.02 3 1 0.00 0.04 0.35 0.00 0.00 -0.01 0.00 0.06 0.49 4 1 0.26 -0.15 -0.11 0.00 0.00 0.00 0.38 -0.21 -0.15 5 1 -0.26 -0.15 -0.11 0.01 0.01 0.00 -0.38 -0.21 -0.15 6 6 -0.02 -0.01 -0.01 0.02 0.01 0.01 0.01 0.01 0.01 7 1 0.00 0.30 -0.11 0.00 -0.37 0.13 0.00 -0.22 0.07 8 1 0.26 -0.15 -0.11 -0.32 0.19 0.13 -0.20 0.11 0.08 9 1 -0.03 -0.02 0.35 0.04 0.02 -0.42 0.02 0.01 -0.25 10 6 0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.01 0.01 11 1 0.00 0.30 -0.11 0.00 0.38 -0.13 0.00 -0.21 0.07 12 1 0.03 -0.02 0.35 0.04 -0.02 0.43 -0.02 0.01 -0.24 13 1 -0.26 -0.15 -0.11 -0.32 -0.19 -0.13 0.19 0.11 0.08 28 29 30 A2 E E Frequencies -- 3183.4077 3184.4947 3184.4947 Red. masses -- 1.1061 1.1083 1.1083 Frc consts -- 6.6046 6.6221 6.6221 IR Inten -- 0.0000 8.3425 8.3419 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 3 1 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 4 1 0.33 -0.20 -0.13 -0.01 0.00 0.00 0.47 -0.28 -0.19 5 1 0.33 0.20 0.13 -0.01 -0.01 0.00 0.47 0.28 0.19 6 6 0.03 -0.05 0.00 -0.03 0.06 0.00 -0.02 0.04 0.00 7 1 0.01 0.38 -0.13 -0.01 -0.47 0.16 0.00 -0.28 0.10 8 1 -0.33 0.19 0.13 0.40 -0.23 -0.16 0.25 -0.14 -0.10 9 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 10 6 0.03 0.05 0.00 0.03 0.06 0.00 -0.02 -0.03 0.00 11 1 0.01 -0.38 0.13 0.01 -0.47 0.17 0.00 0.26 -0.09 12 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 13 1 -0.33 -0.19 -0.13 -0.41 -0.23 -0.17 0.23 0.13 0.09 31 32 33 A1 E E Frequencies -- 3186.5625 3187.4506 3187.4506 Red. masses -- 1.1105 1.1104 1.1104 Frc consts -- 6.6440 6.6468 6.6468 IR Inten -- 3.0699 1.9403 1.9406 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.05 0.00 -0.03 -0.07 0.00 0.00 0.00 3 1 0.00 -0.04 -0.45 0.00 0.07 0.64 0.00 0.00 0.00 4 1 0.21 -0.12 -0.08 -0.29 0.16 0.10 -0.01 0.00 0.00 5 1 -0.21 -0.12 -0.08 0.29 0.16 0.10 -0.01 0.00 0.00 6 6 -0.02 -0.01 0.05 -0.01 -0.01 0.04 0.02 0.01 -0.06 7 1 0.00 0.24 -0.08 0.00 0.17 -0.05 0.00 -0.29 0.09 8 1 0.21 -0.12 -0.08 0.14 -0.08 -0.05 -0.25 0.15 0.09 9 1 0.04 0.02 -0.45 0.03 0.02 -0.32 -0.05 -0.03 0.55 10 6 0.02 -0.01 0.05 0.01 -0.01 0.04 0.02 -0.01 0.06 11 1 0.00 0.24 -0.08 0.00 0.17 -0.05 0.00 0.29 -0.09 12 1 -0.04 0.02 -0.45 -0.03 0.02 -0.32 -0.05 0.03 -0.55 13 1 -0.21 -0.12 -0.08 -0.14 -0.08 -0.05 -0.25 -0.15 -0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 77.04250 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 305.51661 305.51661 492.22725 X 0.11443 0.99343 0.00000 Y 0.99343 -0.11443 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.28350 0.28350 0.17596 Rotational constants (GHZ): 5.90718 5.90718 3.66648 Zero-point vibrational energy 303489.7 (Joules/Mol) 72.53578 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 233.08 287.28 287.28 367.50 367.50 (Kelvin) 409.71 897.50 1013.08 1013.08 1320.65 1378.58 1378.58 1541.35 1541.35 1548.57 1972.65 1972.65 2025.76 2088.54 2106.94 2106.94 2118.78 2118.78 2136.36 4422.18 4423.77 4423.77 4580.21 4581.77 4581.77 4584.75 4586.02 4586.02 Zero-point correction= 0.115593 (Hartree/Particle) Thermal correction to Energy= 0.122215 Thermal correction to Enthalpy= 0.123160 Thermal correction to Gibbs Free Energy= 0.087291 Sum of electronic and zero-point Energies= -517.567680 Sum of electronic and thermal Energies= -517.561058 Sum of electronic and thermal Enthalpies= -517.560113 Sum of electronic and thermal Free Energies= -517.595982 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.691 22.443 75.492 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 23.150 Vibrational 74.914 16.481 13.401 Vibration 1 0.622 1.889 2.526 Vibration 2 0.638 1.840 2.136 Vibration 3 0.638 1.840 2.136 Vibration 4 0.666 1.754 1.693 Vibration 5 0.666 1.754 1.693 Vibration 6 0.683 1.702 1.505 Q Log10(Q) Ln(Q) Total Bot 0.706257D-40 -40.151037 -92.451180 Total V=0 0.104230D+14 13.017994 29.975038 Vib (Bot) 0.103889D-51 -51.983431 -119.696273 Vib (Bot) 1 0.124718D+01 0.095930 0.220888 Vib (Bot) 2 0.998736D+00 -0.000549 -0.001265 Vib (Bot) 3 0.998736D+00 -0.000549 -0.001265 Vib (Bot) 4 0.762131D+00 -0.117971 -0.271637 Vib (Bot) 5 0.762130D+00 -0.117971 -0.271638 Vib (Bot) 6 0.673458D+00 -0.171689 -0.395329 Vib (V=0) 0.153320D+02 1.185600 2.729945 Vib (V=0) 1 0.184368D+01 0.265685 0.611762 Vib (V=0) 2 0.161690D+01 0.208684 0.480513 Vib (V=0) 3 0.161690D+01 0.208684 0.480513 Vib (V=0) 4 0.141151D+01 0.149683 0.344657 Vib (V=0) 5 0.141151D+01 0.149683 0.344657 Vib (V=0) 6 0.133878D+01 0.126708 0.291756 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265797D+08 7.424551 17.095660 Rotational 0.255766D+05 4.407843 10.149433 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000001970 2 6 0.000000000 0.000000391 0.000002585 3 1 0.000000000 0.000000462 -0.000001477 4 1 -0.000001833 -0.000001822 -0.000000882 5 1 0.000001833 -0.000001822 -0.000000882 6 6 -0.000000338 -0.000000195 0.000002585 7 1 0.000002494 -0.000000677 -0.000000882 8 1 0.000000661 0.000002498 -0.000000882 9 1 -0.000000401 -0.000000231 -0.000001477 10 6 0.000000338 -0.000000195 0.000002585 11 1 -0.000002494 -0.000000677 -0.000000882 12 1 0.000000401 -0.000000231 -0.000001477 13 1 -0.000000661 0.000002498 -0.000000882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002585 RMS 0.000001399 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003022 RMS 0.000001308 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 --- 0.00189 0.00278 0.00278 0.04435 0.05411 Eigenvalues --- 0.05549 0.05549 0.05693 0.05693 0.06022 Eigenvalues --- 0.08882 0.08882 0.10825 0.10825 0.11361 Eigenvalues --- 0.13365 0.14228 0.14228 0.16118 0.18211 Eigenvalues --- 0.18211 0.22365 0.22365 0.22429 0.34943 Eigenvalues --- 0.34943 0.34957 0.35005 0.35010 0.35010 Eigenvalues --- 0.35367 0.35396 0.35396 Angle between quadratic step and forces= 36.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.41D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44430 0.00000 0.00000 -0.00001 -0.00001 3.44429 R2 3.44430 0.00000 0.00000 -0.00001 -0.00001 3.44429 R3 3.44430 0.00000 0.00000 -0.00001 -0.00001 3.44429 R4 2.06242 0.00000 0.00000 0.00000 0.00000 2.06243 R5 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R6 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R7 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R8 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R9 2.06242 0.00000 0.00000 0.00000 0.00000 2.06243 R10 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 R11 2.06242 0.00000 0.00000 0.00000 0.00000 2.06243 R12 2.06279 0.00000 0.00000 0.00000 0.00000 2.06279 A1 1.79322 0.00000 0.00000 -0.00001 -0.00001 1.79321 A2 1.79322 0.00000 0.00000 -0.00001 -0.00001 1.79321 A3 1.79322 0.00000 0.00000 -0.00001 -0.00001 1.79321 A4 1.92963 0.00000 0.00000 0.00000 0.00000 1.92963 A5 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A6 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A7 1.93901 0.00000 0.00000 -0.00001 -0.00001 1.93900 A8 1.93901 0.00000 0.00000 -0.00001 -0.00001 1.93900 A9 1.90994 0.00000 0.00000 0.00003 0.00003 1.90997 A10 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A11 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A12 1.92963 0.00000 0.00000 0.00000 0.00000 1.92963 A13 1.90994 0.00000 0.00000 0.00003 0.00003 1.90997 A14 1.93901 0.00000 0.00000 -0.00001 -0.00001 1.93900 A15 1.93901 0.00000 0.00000 -0.00001 -0.00001 1.93900 A16 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A17 1.92963 0.00000 0.00000 0.00000 0.00000 1.92963 A18 1.87192 0.00000 0.00000 -0.00001 -0.00001 1.87191 A19 1.93901 0.00000 0.00000 -0.00001 -0.00001 1.93900 A20 1.90994 0.00000 0.00000 0.00003 0.00003 1.90997 A21 1.93901 0.00000 0.00000 -0.00001 -0.00001 1.93900 D1 -0.92887 0.00000 0.00000 0.00001 0.00001 -0.92886 D2 1.18764 0.00000 0.00000 -0.00001 -0.00001 1.18763 D3 -3.04538 0.00000 0.00000 0.00002 0.00002 -3.04536 D4 0.92887 0.00000 0.00000 -0.00001 -0.00001 0.92886 D5 3.04538 0.00000 0.00000 -0.00002 -0.00002 3.04536 D6 -1.18764 0.00000 0.00000 0.00001 0.00001 -1.18763 D7 3.04538 0.00000 0.00000 -0.00002 -0.00002 3.04536 D8 -1.18764 0.00000 0.00000 0.00001 0.00001 -1.18763 D9 0.92887 0.00000 0.00000 -0.00001 -0.00001 0.92886 D10 1.18764 0.00000 0.00000 -0.00001 -0.00001 1.18763 D11 -3.04538 0.00000 0.00000 0.00002 0.00002 -3.04536 D12 -0.92887 0.00000 0.00000 0.00001 0.00001 -0.92886 D13 -3.04538 0.00000 0.00000 0.00002 0.00002 -3.04536 D14 -0.92887 0.00000 0.00000 0.00001 0.00001 -0.92886 D15 1.18764 0.00000 0.00000 -0.00001 -0.00001 1.18763 D16 -1.18764 0.00000 0.00000 0.00001 0.00001 -1.18763 D17 0.92887 0.00000 0.00000 -0.00001 -0.00001 0.92886 D18 3.04538 0.00000 0.00000 -0.00002 -0.00002 3.04536 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000039 0.000060 YES RMS Displacement 0.000019 0.000040 YES Predicted change in Energy=-3.562777D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8226 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8226 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8226 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0916 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0914 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0914 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.7437 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.7437 -DE/DX = 0.0 ! ! A3 A(6,1,10) 102.7437 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.5599 -DE/DX = 0.0 ! ! A5 A(1,2,4) 107.2529 -DE/DX = 0.0 ! ! A6 A(1,2,5) 107.2529 -DE/DX = 0.0 ! ! A7 A(3,2,4) 111.0969 -DE/DX = 0.0 ! ! A8 A(3,2,5) 111.0969 -DE/DX = 0.0 ! ! A9 A(4,2,5) 109.4314 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.2529 -DE/DX = 0.0 ! ! A11 A(1,6,8) 107.2529 -DE/DX = 0.0 ! ! A12 A(1,6,9) 110.5599 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.4314 -DE/DX = 0.0 ! ! A14 A(7,6,9) 111.0969 -DE/DX = 0.0 ! ! A15 A(8,6,9) 111.0969 -DE/DX = 0.0 ! ! A16 A(1,10,11) 107.2529 -DE/DX = 0.0 ! ! A17 A(1,10,12) 110.5599 -DE/DX = 0.0 ! ! A18 A(1,10,13) 107.2529 -DE/DX = 0.0 ! ! A19 A(11,10,12) 111.0969 -DE/DX = 0.0 ! ! A20 A(11,10,13) 109.4314 -DE/DX = 0.0 ! ! A21 A(12,10,13) 111.0969 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.2203 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 68.0469 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -174.4876 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 53.2203 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 174.4876 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -68.0469 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 174.4876 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -68.0469 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 53.2203 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 68.0469 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -174.4876 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -53.2203 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) -174.4876 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -53.2203 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) 68.0469 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) -68.0469 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) 53.2203 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) 174.4876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-2\Freq\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\12- Feb-2015\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq\\[S(CH3)3]+ optimisation+frequency\\1,1\S,0.,0.,0.5211747 428\C,0.,1.6441490905,-0.2654667428\H,0.,1.5488608168,-1.3526855019\H, -0.891055546,2.1697201215,0.0828875002\H,0.891055546,2.1697201215,0.08 28875002\C,-1.4238748799,-0.8220745452,-0.2654667428\H,-1.4335049713,- 1.8565367998,0.0828875002\H,-2.3245605173,-0.3131833217,0.0828875002\H ,-1.3413528143,-0.7744304084,-1.3526855019\C,1.4238748799,-0.822074545 2,-0.2654667428\H,1.4335049713,-1.8565367998,0.0828875002\H,1.34135281 43,-0.7744304084,-1.3526855019\H,2.3245605173,-0.3131833217,0.08288750 02\\Version=ES64L-G09RevD.01\State=1-A1\HF=-517.683273\RMSD=7.202e-19\ 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Job cpu time: 0 days 0 hours 2 minutes 52.2 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Feb 12 22:30:30 2015.