Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106053/Gau-4443.inp" -scrdir="/home/scan-user-1/run/106053/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4444. 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 16-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8813822.cx1b/rwf ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-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=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-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=2,38=5/2; 7//1,2,3,16; 1/14=-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; -------- SMe3 opt -------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S 0. 0. 0.52121 C 0. 1.64411 -0.2655 H -0.8911 2.16971 0.0829 H 0.8911 2.16971 0.0829 H 0. 1.54881 -1.3527 C 1.42384 -0.82206 -0.2655 H 2.32458 -0.31314 0.0829 H 1.43348 -1.85657 0.0829 H 1.34131 -0.7744 -1.3527 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 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) 1.0916 estimate D2E/DX2 ! ! R5 R(2,4) 1.0916 estimate D2E/DX2 ! ! R6 R(2,5) 1.0914 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) 1.0916 estimate D2E/DX2 ! ! R12 R(10,13) 1.0914 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) 107.2511 estimate D2E/DX2 ! ! A5 A(1,2,4) 107.2511 estimate D2E/DX2 ! ! A6 A(1,2,5) 110.5613 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.4299 estimate D2E/DX2 ! ! A8 A(3,2,5) 111.0986 estimate D2E/DX2 ! ! A9 A(4,2,5) 111.0986 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) 107.2511 estimate D2E/DX2 ! ! A18 A(1,10,13) 110.5613 estimate D2E/DX2 ! ! A19 A(11,10,12) 109.4299 estimate D2E/DX2 ! ! A20 A(11,10,13) 111.0986 estimate D2E/DX2 ! ! A21 A(12,10,13) 111.0986 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 174.487 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -68.0511 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 53.218 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 68.0511 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -174.487 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -53.218 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 68.0511 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -174.487 estimate D2E/DX2 ! ! D9 D(2,1,6,9) -53.218 estimate D2E/DX2 ! ! D10 D(10,1,6,7) 174.487 estimate D2E/DX2 ! ! D11 D(10,1,6,8) -68.0511 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) -68.0511 estimate D2E/DX2 ! ! D15 D(2,1,10,13) 53.218 estimate D2E/DX2 ! ! D16 D(6,1,10,11) 68.0511 estimate D2E/DX2 ! ! D17 D(6,1,10,12) -174.487 estimate D2E/DX2 ! ! D18 D(6,1,10,13) -53.218 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 -0.891100 2.169714 0.082901 4 1 0 0.891100 2.169714 0.082901 5 1 0 0.000000 1.548807 -1.352696 6 6 0 1.423843 -0.822056 -0.265496 7 1 0 2.324578 -0.313142 0.082901 8 1 0 1.433478 -1.856572 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 -2.324578 -0.313142 0.082901 13 1 0 -1.341307 -0.774404 -1.352696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822640 0.000000 3 H 2.386176 1.091649 0.000000 4 H 2.386176 1.091649 1.782200 0.000000 5 H 2.431118 1.091369 1.800145 1.800145 0.000000 6 C 1.822640 2.847687 3.798820 3.058740 2.971587 7 H 2.386176 3.058740 4.062654 2.866955 3.306275 8 H 2.386176 3.798820 4.649155 4.062654 3.963888 9 H 2.431118 2.971587 3.963888 3.306275 2.682613 10 C 1.822640 2.847687 3.058740 3.798820 2.971587 11 H 2.386176 3.798820 4.062654 4.649155 3.963888 12 H 2.386176 3.058740 2.866955 4.062654 3.306275 13 H 2.431118 2.971587 3.306275 3.963888 2.682613 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 3.798820 3.058740 2.971587 0.000000 11 H 3.058740 4.062654 2.866956 3.306275 1.091649 12 H 3.798820 4.649156 4.062654 3.963888 1.091649 13 H 2.971587 3.963888 3.306275 2.682613 1.091369 11 12 13 11 H 0.000000 12 H 1.782200 0.000000 13 H 1.800145 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 -0.891100 2.169714 0.082906 4 1 0 0.891100 2.169714 0.082906 5 1 0 0.000000 1.548807 -1.352691 6 6 0 1.423843 -0.822056 -0.265491 7 1 0 2.324578 -0.313142 0.082906 8 1 0 1.433478 -1.856572 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 -2.324578 -0.313142 0.082906 13 1 0 -1.341307 -0.774404 -1.352691 --------------------------------------------------------------------- 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683272999 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -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 -0.030589 -0.030589 -0.032215 0.250596 2 C 0.250596 5.162946 0.381878 0.381878 0.376176 -0.030115 3 H -0.030589 0.381878 0.462098 -0.014795 -0.018447 0.002099 4 H -0.030589 0.381878 -0.014795 0.462098 -0.018447 -0.000573 5 H -0.032215 0.376176 -0.018447 -0.018447 0.492220 -0.004101 6 C 0.250596 -0.030115 0.002099 -0.000573 -0.004101 5.162946 7 H -0.030589 -0.000573 0.000001 0.001494 -0.000283 0.381878 8 H -0.030589 0.002099 -0.000052 0.000001 0.000005 0.381878 9 H -0.032215 -0.004101 0.000005 -0.000283 0.004024 0.376176 10 C 0.250596 -0.030115 -0.000573 0.002099 -0.004101 -0.030115 11 H -0.030589 0.002099 0.000001 -0.000052 0.000005 -0.000573 12 H -0.030589 -0.000573 0.001494 0.000001 -0.000283 0.002099 13 H -0.032215 -0.004101 -0.000283 0.000005 0.004024 -0.004101 7 8 9 10 11 12 1 S -0.030589 -0.030589 -0.032215 0.250596 -0.030589 -0.030589 2 C -0.000573 0.002099 -0.004101 -0.030115 0.002099 -0.000573 3 H 0.000001 -0.000052 0.000005 -0.000573 0.000001 0.001494 4 H 0.001494 0.000001 -0.000283 0.002099 -0.000052 0.000001 5 H -0.000283 0.000005 0.004024 -0.004101 0.000005 -0.000283 6 C 0.381878 0.381878 0.376176 -0.030115 -0.000573 0.002099 7 H 0.462098 -0.014795 -0.018447 0.002099 0.000001 -0.000052 8 H -0.014795 0.462098 -0.018447 -0.000573 0.001494 0.000001 9 H -0.018447 -0.018447 0.492220 -0.004101 -0.000283 0.000005 10 C 0.002099 -0.000573 -0.004101 5.162946 0.381878 0.381878 11 H 0.000001 0.001494 -0.000283 0.381878 0.462098 -0.014795 12 H -0.000052 0.000001 0.000005 0.381878 -0.014795 0.462098 13 H 0.000005 -0.000283 0.004024 0.376176 -0.018447 -0.018447 13 1 S -0.032215 2 C -0.004101 3 H -0.000283 4 H 0.000005 5 H 0.004024 6 C -0.004101 7 H 0.000005 8 H -0.000283 9 H 0.004024 10 C 0.376176 11 H -0.018447 12 H -0.018447 13 H 0.492220 Mulliken charges: 1 1 S 0.557047 2 C -0.488096 3 H 0.217163 4 H 0.217163 5 H 0.201421 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 0.217163 13 H 0.201421 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=-1.583505374997D+03 KE= 5.151290798260D+02 Symmetry A' KE= 4.359998689083D+02 Symmetry A" KE= 7.912921091765D+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 -0.000016857 2 6 0.000000000 0.000044923 0.000053379 3 1 0.000033267 -0.000019723 -0.000018094 4 1 -0.000033267 -0.000019723 -0.000018094 5 1 0.000000000 -0.000000640 -0.000011572 6 6 0.000038904 -0.000022461 0.000053379 7 1 -0.000033714 -0.000018949 -0.000018094 8 1 -0.000000447 0.000038671 -0.000018094 9 1 -0.000000554 0.000000320 -0.000011572 10 6 -0.000038904 -0.000022461 0.000053379 11 1 0.000000447 0.000038671 -0.000018094 12 1 0.000033714 -0.000018949 -0.000018094 13 1 0.000000554 0.000000320 -0.000011572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053379 RMS 0.000025933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042426 RMS 0.000015056 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=-3.68070546D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.25D-12 for atom 11. 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 2.06292 -0.00004 0.00000 -0.00012 -0.00012 2.06279 R5 2.06292 -0.00004 0.00000 -0.00012 -0.00012 2.06279 R6 2.06239 0.00001 0.00000 0.00003 0.00003 2.06242 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 2.06292 -0.00004 0.00000 -0.00012 -0.00012 2.06279 R12 2.06239 0.00001 0.00000 0.00003 0.00003 2.06242 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 1.87189 0.00000 0.00000 0.00003 0.00003 1.87192 A5 1.87189 0.00000 0.00000 0.00003 0.00003 1.87192 A6 1.92966 0.00000 0.00000 -0.00002 -0.00002 1.92963 A7 1.90991 0.00000 0.00000 0.00003 0.00003 1.90994 A8 1.93904 0.00000 0.00000 -0.00003 -0.00003 1.93901 A9 1.93904 0.00000 0.00000 -0.00003 -0.00003 1.93901 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 1.87189 0.00000 0.00000 0.00003 0.00003 1.87192 A18 1.92966 0.00000 0.00000 -0.00002 -0.00002 1.92963 A19 1.90991 0.00000 0.00000 0.00003 0.00003 1.90994 A20 1.93904 0.00000 0.00000 -0.00003 -0.00003 1.93901 A21 1.93904 0.00000 0.00000 -0.00003 -0.00003 1.93901 D1 3.04537 0.00000 0.00000 0.00001 0.00001 3.04538 D2 -1.18772 0.00000 0.00000 0.00007 0.00007 -1.18764 D3 0.92883 0.00000 0.00000 0.00004 0.00004 0.92887 D4 1.18772 0.00000 0.00000 -0.00007 -0.00007 1.18764 D5 -3.04537 0.00000 0.00000 -0.00001 -0.00001 -3.04538 D6 -0.92883 0.00000 0.00000 -0.00004 -0.00004 -0.92887 D7 1.18772 0.00000 0.00000 -0.00007 -0.00007 1.18764 D8 -3.04537 0.00000 0.00000 -0.00001 -0.00001 -3.04538 D9 -0.92883 0.00000 0.00000 -0.00004 -0.00004 -0.92887 D10 3.04537 0.00000 0.00000 0.00001 0.00001 3.04538 D11 -1.18772 0.00000 0.00000 0.00007 0.00007 -1.18764 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 -1.18772 0.00000 0.00000 0.00007 0.00007 -1.18764 D15 0.92883 0.00000 0.00000 0.00004 0.00004 0.92887 D16 1.18772 0.00000 0.00000 -0.00007 -0.00007 1.18764 D17 -3.04537 0.00000 0.00000 -0.00001 -0.00001 -3.04538 D18 -0.92883 0.00000 0.00000 -0.00004 -0.00004 -0.92887 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000101 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-1.840367D-08 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) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0914 -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) 1.0916 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.7409 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.7409 -DE/DX = 0.0 ! ! A3 A(6,1,10) 102.7409 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2511 -DE/DX = 0.0 ! ! A5 A(1,2,4) 107.2511 -DE/DX = 0.0 ! ! A6 A(1,2,5) 110.5613 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.4299 -DE/DX = 0.0 ! ! A8 A(3,2,5) 111.0986 -DE/DX = 0.0 ! ! A9 A(4,2,5) 111.0986 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.2511 -DE/DX = 0.0 ! ! A11 A(1,6,8) 107.2511 -DE/DX = 0.0 ! ! A12 A(1,6,9) 110.5613 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.4299 -DE/DX = 0.0 ! ! A14 A(7,6,9) 111.0986 -DE/DX = 0.0 ! ! A15 A(8,6,9) 111.0986 -DE/DX = 0.0 ! ! A16 A(1,10,11) 107.2511 -DE/DX = 0.0 ! ! A17 A(1,10,12) 107.2511 -DE/DX = 0.0 ! ! A18 A(1,10,13) 110.5613 -DE/DX = 0.0 ! ! A19 A(11,10,12) 109.4299 -DE/DX = 0.0 ! ! A20 A(11,10,13) 111.0986 -DE/DX = 0.0 ! ! A21 A(12,10,13) 111.0986 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 174.487 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -68.0511 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 53.218 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 68.0511 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -174.487 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -53.218 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 68.0511 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -174.487 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) -53.218 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 174.487 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -68.0511 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) 53.218 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 174.487 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -68.0511 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) 53.218 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) 68.0511 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) -174.487 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) -53.218 -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 0.521212 2 6 0 0.000000 1.644113 -0.265496 3 1 0 -0.891100 2.169714 0.082901 4 1 0 0.891100 2.169714 0.082901 5 1 0 0.000000 1.548807 -1.352696 6 6 0 1.423843 -0.822056 -0.265496 7 1 0 2.324578 -0.313142 0.082901 8 1 0 1.433478 -1.856572 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 -2.324578 -0.313142 0.082901 13 1 0 -1.341307 -0.774404 -1.352696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822640 0.000000 3 H 2.386176 1.091649 0.000000 4 H 2.386176 1.091649 1.782200 0.000000 5 H 2.431118 1.091369 1.800145 1.800145 0.000000 6 C 1.822640 2.847687 3.798820 3.058740 2.971587 7 H 2.386176 3.058740 4.062654 2.866955 3.306275 8 H 2.386176 3.798820 4.649155 4.062654 3.963888 9 H 2.431118 2.971587 3.963888 3.306275 2.682613 10 C 1.822640 2.847687 3.058740 3.798820 2.971587 11 H 2.386176 3.798820 4.062654 4.649155 3.963888 12 H 2.386176 3.058740 2.866955 4.062654 3.306275 13 H 2.431118 2.971587 3.306275 3.963888 2.682613 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 3.798820 3.058740 2.971587 0.000000 11 H 3.058740 4.062654 2.866955 3.306275 1.091649 12 H 3.798820 4.649155 4.062654 3.963888 1.091649 13 H 2.971587 3.963888 3.306275 2.682613 1.091369 11 12 13 11 H 0.000000 12 H 1.782200 0.000000 13 H 1.800145 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 -0.891100 2.169714 0.082906 4 1 0 0.891100 2.169714 0.082906 5 1 0 0.000000 1.548807 -1.352691 6 6 0 1.423843 -0.822056 -0.265491 7 1 0 2.324578 -0.313142 0.082906 8 1 0 1.433478 -1.856572 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 -2.324578 -0.313142 0.082906 13 1 0 -1.341307 -0.774404 -1.352691 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9072040 5.9072040 3.6665989 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\6-31G(d,p)\C3H9S1(1+)\SCAN-USER-1\16- Feb-2015\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine\\SMe3 opt\\1,1\S,0.,0.,0.52121163\C,0.,1.64411268,-0.26549624\H ,-0.8911,2.16971435,0.08290124\H,0.8911,2.16971435,0.08290124\H,0.,1.5 4880748,-1.35269578\C,1.4238433476,-0.82205634,-0.26549624\H,2.3245777 461,-0.3131419377,0.08290124\H,1.4334777461,-1.8565724123,0.08290124\H ,1.3413066233,-0.77440374,-1.35269578\C,-1.4238433476,-0.82205634,-0.2 6549624\H,-1.4334777461,-1.8565724123,0.08290124\H,-2.3245777461,-0.31 31419377,0.08290124\H,-1.3413066233,-0.77440374,-1.35269578\\Version=E S64L-G09RevD.01\State=1-A1\HF=-517.683273\RMSD=9.111e-09\RMSF=2.593e-0 5\Dipole=0.,0.,-0.3796249\Quadrupole=1.9196473,1.9196473,-3.8392945,0. ,0.,0.\PG=C03V [C3(S1),3SGV(C1H1),X(H6)]\\@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 0 minutes 23.4 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Feb 16 01:03:39 2015.