Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2472. 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: EM64W-G09RevD.01 13-Apr-2013 20-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_SCH33_o ptimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # 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; ----------------------- [S(CH3)3]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.64423 -0.26545 H -0.89109 2.16976 0.08288 H 0.89109 2.16976 0.08288 H 0. 1.54898 -1.35268 C -1.42395 -0.82212 -0.26545 H -1.43353 -1.85658 0.08288 H -2.32461 -0.31318 0.08288 H -1.34146 -0.77449 -1.35268 C 1.42395 -0.82212 -0.26545 H 2.32461 -0.31318 0.08288 H 1.43353 -1.85658 0.08288 H 1.34146 -0.77449 -1.35268 S 0. 0. 0.52118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 estimate D2E/DX2 ! ! R2 R(1,3) 1.0916 estimate D2E/DX2 ! ! R3 R(1,4) 1.0914 estimate D2E/DX2 ! ! R4 R(1,13) 1.8227 estimate D2E/DX2 ! ! R5 R(5,6) 1.0916 estimate D2E/DX2 ! ! R6 R(5,7) 1.0916 estimate D2E/DX2 ! ! R7 R(5,8) 1.0914 estimate D2E/DX2 ! ! R8 R(5,13) 1.8227 estimate D2E/DX2 ! ! R9 R(9,10) 1.0916 estimate D2E/DX2 ! ! R10 R(9,11) 1.0916 estimate D2E/DX2 ! ! R11 R(9,12) 1.0914 estimate D2E/DX2 ! ! R12 R(9,13) 1.8227 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4376 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.0942 estimate D2E/DX2 ! ! A3 A(2,1,13) 107.2524 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.0942 estimate D2E/DX2 ! ! A5 A(3,1,13) 107.2524 estimate D2E/DX2 ! ! A6 A(4,1,13) 110.5603 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4376 estimate D2E/DX2 ! ! A8 A(6,5,8) 111.0942 estimate D2E/DX2 ! ! A9 A(6,5,13) 107.2524 estimate D2E/DX2 ! ! A10 A(7,5,8) 111.0942 estimate D2E/DX2 ! ! A11 A(7,5,13) 107.2524 estimate D2E/DX2 ! ! A12 A(8,5,13) 110.5603 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4376 estimate D2E/DX2 ! ! A14 A(10,9,12) 111.0942 estimate D2E/DX2 ! ! A15 A(10,9,13) 107.2524 estimate D2E/DX2 ! ! A16 A(11,9,12) 111.0942 estimate D2E/DX2 ! ! A17 A(11,9,13) 107.2524 estimate D2E/DX2 ! ! A18 A(12,9,13) 110.5603 estimate D2E/DX2 ! ! A19 A(1,13,5) 102.7457 estimate D2E/DX2 ! ! A20 A(1,13,9) 102.7457 estimate D2E/DX2 ! ! A21 A(5,13,9) 102.7457 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 68.0419 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 174.4859 estimate D2E/DX2 ! ! D3 D(3,1,13,5) -174.4859 estimate D2E/DX2 ! ! D4 D(3,1,13,9) -68.0419 estimate D2E/DX2 ! ! D5 D(4,1,13,5) -53.222 estimate D2E/DX2 ! ! D6 D(4,1,13,9) 53.222 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 174.4859 estimate D2E/DX2 ! ! D8 D(6,5,13,9) 68.0419 estimate D2E/DX2 ! ! D9 D(7,5,13,1) -68.0419 estimate D2E/DX2 ! ! D10 D(7,5,13,9) -174.4859 estimate D2E/DX2 ! ! D11 D(8,5,13,1) 53.222 estimate D2E/DX2 ! ! D12 D(8,5,13,9) -53.222 estimate D2E/DX2 ! ! D13 D(10,9,13,1) 68.0419 estimate D2E/DX2 ! ! D14 D(10,9,13,5) 174.4859 estimate D2E/DX2 ! ! D15 D(11,9,13,1) -174.4859 estimate D2E/DX2 ! ! D16 D(11,9,13,5) -68.0419 estimate D2E/DX2 ! ! D17 D(12,9,13,1) -53.222 estimate D2E/DX2 ! ! D18 D(12,9,13,5) 53.222 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.644233 -0.265447 2 1 0 -0.891086 2.169761 0.082880 3 1 0 0.891086 2.169761 0.082880 4 1 0 0.000000 1.548983 -1.352685 5 6 0 -1.423948 -0.822117 -0.265447 6 1 0 -1.433525 -1.856584 0.082880 7 1 0 -2.324611 -0.313177 0.082880 8 1 0 -1.341459 -0.774492 -1.352685 9 6 0 1.423948 -0.822117 -0.265447 10 1 0 2.324611 -0.313177 0.082880 11 1 0 1.433525 -1.856584 0.082880 12 1 0 1.341459 -0.774492 -1.352685 13 16 0 0.000000 0.000000 0.521176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091579 0.000000 3 H 1.091579 1.782172 0.000000 4 H 1.091402 1.800068 1.800068 0.000000 5 C 2.847895 3.058857 3.798953 2.971839 0.000000 6 H 3.798953 4.062720 4.649222 3.964054 1.091579 7 H 3.058857 2.867051 4.062720 3.306404 1.091579 8 H 2.971839 3.306404 3.964054 2.682917 1.091402 9 C 2.847895 3.798953 3.058857 2.971839 2.847895 10 H 3.058857 4.062720 2.867051 3.306404 3.798953 11 H 3.798953 4.649222 4.062720 3.964054 3.058857 12 H 2.971839 3.964054 3.306404 2.682917 2.971839 13 S 1.822712 2.386211 2.386211 2.431194 1.822712 6 7 8 9 10 6 H 0.000000 7 H 1.782172 0.000000 8 H 1.800068 1.800068 0.000000 9 C 3.058857 3.798953 2.971839 0.000000 10 H 4.062720 4.649223 3.964054 1.091579 0.000000 11 H 2.867051 4.062720 3.306404 1.091579 1.782172 12 H 3.306404 3.964054 2.682917 1.091402 1.800068 13 S 2.386211 2.386211 2.431194 1.822712 2.386211 11 12 13 11 H 0.000000 12 H 1.800068 0.000000 13 S 2.386211 2.431194 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 6 0 0.000000 1.644233 -0.265447 2 1 0 -0.891086 2.169761 0.082880 3 1 0 0.891086 2.169761 0.082880 4 1 0 0.000000 1.548983 -1.352685 5 6 0 -1.423948 -0.822117 -0.265447 6 1 0 -1.433525 -1.856584 0.082880 7 1 0 -2.324611 -0.313177 0.082880 8 1 0 -1.341459 -0.774492 -1.352685 9 6 0 1.423948 -0.822117 -0.265447 10 1 0 2.324611 -0.313177 0.082880 11 1 0 1.433525 -1.856584 0.082880 12 1 0 1.341459 -0.774492 -1.352685 13 16 0 0.000000 0.000000 0.521176 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9067757 5.9067757 3.6661473 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 185.9351299414 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) = -517.683272988 A.U. after 11 cycles NFock= 11 Conv=0.88D-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 -10.41826 -8.22560 Alpha occ. eigenvalues -- -6.18821 -6.18821 -6.18209 -1.06904 -0.92091 Alpha occ. eigenvalues -- -0.92091 -0.81207 -0.66851 -0.66214 -0.66214 Alpha occ. eigenvalues -- -0.62220 -0.62220 -0.60269 -0.58061 -0.58061 Alpha occ. eigenvalues -- -0.51512 Alpha virt. eigenvalues -- -0.17627 -0.17627 -0.13431 -0.09932 -0.05808 Alpha virt. eigenvalues -- -0.05808 -0.05752 -0.02776 -0.02776 -0.00493 Alpha virt. eigenvalues -- -0.00493 0.01358 0.16086 0.17615 0.17615 Alpha virt. eigenvalues -- 0.23368 0.23368 0.25271 0.37266 0.39644 Alpha virt. eigenvalues -- 0.39644 0.45544 0.48794 0.48794 0.56395 Alpha virt. eigenvalues -- 0.58597 0.59308 0.59308 0.65039 0.65039 Alpha virt. eigenvalues -- 0.65520 0.66938 0.71069 0.71069 0.71731 Alpha virt. eigenvalues -- 0.71731 0.71840 0.80387 0.80387 1.09276 Alpha virt. eigenvalues -- 1.10798 1.10798 1.21618 1.24092 1.24092 Alpha virt. eigenvalues -- 1.31729 1.31729 1.39902 1.74933 1.81891 Alpha virt. eigenvalues -- 1.81891 1.82559 1.82575 1.84392 1.84392 Alpha virt. eigenvalues -- 1.87309 1.87309 1.89732 1.91310 1.91310 Alpha virt. eigenvalues -- 2.14998 2.14998 2.15225 2.15333 2.16387 Alpha virt. eigenvalues -- 2.16387 2.38461 2.42225 2.42225 2.59526 Alpha virt. eigenvalues -- 2.59526 2.62131 2.63302 2.63885 2.63885 Alpha virt. eigenvalues -- 2.93729 2.99011 2.99011 3.18694 3.20245 Alpha virt. eigenvalues -- 3.20245 3.21843 3.22614 3.22614 3.70235 Alpha virt. eigenvalues -- 4.20638 4.23992 4.23992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162893 0.381889 0.381889 0.376167 -0.030101 0.002098 2 H 0.381889 0.462079 -0.014791 -0.018452 -0.000572 0.000001 3 H 0.381889 -0.014791 0.462079 -0.018452 0.002098 -0.000052 4 H 0.376167 -0.018452 -0.018452 0.492240 -0.004099 0.000005 5 C -0.030101 -0.000572 0.002098 -0.004099 5.162893 0.381889 6 H 0.002098 0.000001 -0.000052 0.000005 0.381889 0.462079 7 H -0.000572 0.001494 0.000001 -0.000283 0.381889 -0.014791 8 H -0.004099 -0.000283 0.000005 0.004022 0.376167 -0.018452 9 C -0.030101 0.002098 -0.000572 -0.004099 -0.030101 -0.000572 10 H -0.000572 0.000001 0.001494 -0.000283 0.002098 0.000001 11 H 0.002098 -0.000052 0.000001 0.000005 -0.000572 0.001494 12 H -0.004099 0.000005 -0.000283 0.004022 -0.004099 -0.000283 13 S 0.250594 -0.030586 -0.030586 -0.032212 0.250594 -0.030586 7 8 9 10 11 12 1 C -0.000572 -0.004099 -0.030101 -0.000572 0.002098 -0.004099 2 H 0.001494 -0.000283 0.002098 0.000001 -0.000052 0.000005 3 H 0.000001 0.000005 -0.000572 0.001494 0.000001 -0.000283 4 H -0.000283 0.004022 -0.004099 -0.000283 0.000005 0.004022 5 C 0.381889 0.376167 -0.030101 0.002098 -0.000572 -0.004099 6 H -0.014791 -0.018452 -0.000572 0.000001 0.001494 -0.000283 7 H 0.462079 -0.018452 0.002098 -0.000052 0.000001 0.000005 8 H -0.018452 0.492240 -0.004099 0.000005 -0.000283 0.004022 9 C 0.002098 -0.004099 5.162893 0.381889 0.381889 0.376167 10 H -0.000052 0.000005 0.381889 0.462079 -0.014791 -0.018452 11 H 0.000001 -0.000283 0.381889 -0.014791 0.462079 -0.018452 12 H 0.000005 0.004022 0.376167 -0.018452 -0.018452 0.492240 13 S -0.030586 -0.032212 0.250594 -0.030586 -0.030586 -0.032212 13 1 C 0.250594 2 H -0.030586 3 H -0.030586 4 H -0.032212 5 C 0.250594 6 H -0.030586 7 H -0.030586 8 H -0.032212 9 C 0.250594 10 H -0.030586 11 H -0.030586 12 H -0.032212 13 S 14.971381 Mulliken charges: 1 1 C -0.488086 2 H 0.217170 3 H 0.217170 4 H 0.201417 5 C -0.488086 6 H 0.217170 7 H 0.217170 8 H 0.201417 9 C -0.488086 10 H 0.217170 11 H 0.217170 12 H 0.201417 13 S 0.556989 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147670 5 C 0.147670 9 C 0.147670 13 S 0.556989 Electronic spatial extent (au): = 413.9814 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9653 Tot= 0.9653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8893 YY= -22.8893 ZZ= -30.6372 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5826 YY= 2.5826 ZZ= -5.1653 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0079 ZZZ= -5.4637 XYY= 0.0000 XXY= -3.0079 XXZ= 0.7836 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7836 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.2187 YYYY= -194.2187 ZZZZ= -76.3866 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5830 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.7396 XXZZ= -50.5199 YYZZ= -50.5199 XXYZ= 2.5830 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859351299414D+02 E-N=-1.583494385557D+03 KE= 5.151292181309D+02 Symmetry A' KE= 4.359999538179D+02 Symmetry A" KE= 7.912926431304D+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 6 0.000000000 -0.000025768 -0.000013817 2 1 0.000000347 0.000001278 0.000005660 3 1 -0.000000347 0.000001278 0.000005660 4 1 0.000000000 -0.000003458 0.000008320 5 6 0.000022316 0.000012884 -0.000013817 6 1 -0.000001280 -0.000000339 0.000005660 7 1 -0.000000934 -0.000000939 0.000005660 8 1 0.000002995 0.000001729 0.000008320 9 6 -0.000022316 0.000012884 -0.000013817 10 1 0.000000934 -0.000000939 0.000005660 11 1 0.000001280 -0.000000339 0.000005660 12 1 -0.000002995 0.000001729 0.000008320 13 16 0.000000000 0.000000000 -0.000017472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025768 RMS 0.000009221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026572 RMS 0.000007406 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 0.04989 0.07221 Eigenvalues --- 0.07221 0.07221 0.07679 0.07679 0.07679 Eigenvalues --- 0.13398 0.13398 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.24406 0.24406 0.24406 0.34631 Eigenvalues --- 0.34631 0.34631 0.34631 0.34631 0.34631 Eigenvalues --- 0.34651 0.34651 0.34651 RFO step: Lambda=-1.52882621D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.40D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06279 0.00000 0.00000 0.00001 0.00001 2.06279 R2 2.06279 0.00000 0.00000 0.00001 0.00001 2.06279 R3 2.06245 -0.00001 0.00000 -0.00002 -0.00002 2.06243 R4 3.44443 -0.00003 0.00000 -0.00011 -0.00011 3.44432 R5 2.06279 0.00000 0.00000 0.00001 0.00001 2.06279 R6 2.06279 0.00000 0.00000 0.00001 0.00001 2.06279 R7 2.06245 -0.00001 0.00000 -0.00002 -0.00002 2.06243 R8 3.44443 -0.00003 0.00000 -0.00011 -0.00011 3.44432 R9 2.06279 0.00000 0.00000 0.00001 0.00001 2.06279 R10 2.06279 0.00000 0.00000 0.00001 0.00001 2.06279 R11 2.06245 -0.00001 0.00000 -0.00002 -0.00002 2.06243 R12 3.44443 -0.00003 0.00000 -0.00011 -0.00011 3.44432 A1 1.91005 0.00000 0.00000 -0.00003 -0.00003 1.91001 A2 1.93896 0.00000 0.00000 0.00004 0.00004 1.93900 A3 1.87191 0.00000 0.00000 -0.00002 -0.00002 1.87189 A4 1.93896 0.00000 0.00000 0.00004 0.00004 1.93900 A5 1.87191 0.00000 0.00000 -0.00002 -0.00002 1.87189 A6 1.92964 0.00000 0.00000 -0.00001 -0.00001 1.92963 A7 1.91005 0.00000 0.00000 -0.00003 -0.00003 1.91001 A8 1.93896 0.00000 0.00000 0.00004 0.00004 1.93900 A9 1.87191 0.00000 0.00000 -0.00002 -0.00002 1.87189 A10 1.93896 0.00000 0.00000 0.00004 0.00004 1.93900 A11 1.87191 0.00000 0.00000 -0.00002 -0.00002 1.87189 A12 1.92964 0.00000 0.00000 -0.00001 -0.00001 1.92963 A13 1.91005 0.00000 0.00000 -0.00003 -0.00003 1.91001 A14 1.93896 0.00000 0.00000 0.00004 0.00004 1.93900 A15 1.87191 0.00000 0.00000 -0.00002 -0.00002 1.87189 A16 1.93896 0.00000 0.00000 0.00004 0.00004 1.93900 A17 1.87191 0.00000 0.00000 -0.00002 -0.00002 1.87189 A18 1.92964 0.00000 0.00000 -0.00001 -0.00001 1.92963 A19 1.79325 0.00000 0.00000 -0.00007 -0.00007 1.79318 A20 1.79325 0.00000 0.00000 -0.00007 -0.00007 1.79318 A21 1.79325 0.00000 0.00000 -0.00007 -0.00007 1.79318 D1 1.18755 0.00000 0.00000 0.00008 0.00008 1.18764 D2 3.04535 0.00000 0.00000 -0.00003 -0.00003 3.04533 D3 -3.04535 0.00000 0.00000 0.00003 0.00003 -3.04533 D4 -1.18755 0.00000 0.00000 -0.00008 -0.00008 -1.18764 D5 -0.92890 0.00000 0.00000 0.00006 0.00006 -0.92884 D6 0.92890 0.00000 0.00000 -0.00006 -0.00006 0.92884 D7 3.04535 0.00000 0.00000 -0.00003 -0.00003 3.04533 D8 1.18755 0.00000 0.00000 0.00008 0.00008 1.18764 D9 -1.18755 0.00000 0.00000 -0.00008 -0.00008 -1.18764 D10 -3.04535 0.00000 0.00000 0.00003 0.00003 -3.04533 D11 0.92890 0.00000 0.00000 -0.00006 -0.00006 0.92884 D12 -0.92890 0.00000 0.00000 0.00006 0.00006 -0.92884 D13 1.18755 0.00000 0.00000 0.00008 0.00008 1.18764 D14 3.04535 0.00000 0.00000 -0.00003 -0.00003 3.04533 D15 -3.04535 0.00000 0.00000 0.00003 0.00003 -3.04533 D16 -1.18755 0.00000 0.00000 -0.00008 -0.00008 -1.18764 D17 -0.92890 0.00000 0.00000 0.00006 0.00006 -0.92884 D18 0.92890 0.00000 0.00000 -0.00006 -0.00006 0.92884 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000322 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-7.643872D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0916 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8227 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0916 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0914 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8227 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0916 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0914 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8227 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4376 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0942 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2524 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0942 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2524 -DE/DX = 0.0 ! ! A6 A(4,1,13) 110.5603 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.4376 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.0942 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.2524 -DE/DX = 0.0 ! ! A10 A(7,5,8) 111.0942 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2524 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.5603 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.4376 -DE/DX = 0.0 ! ! A14 A(10,9,12) 111.0942 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.2524 -DE/DX = 0.0 ! ! A16 A(11,9,12) 111.0942 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.2524 -DE/DX = 0.0 ! ! A18 A(12,9,13) 110.5603 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.7457 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.7457 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.7457 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 68.0419 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 174.4859 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -174.4859 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) -68.0419 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) -53.222 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) 53.222 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) 174.4859 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 68.0419 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) -68.0419 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -174.4859 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) 53.222 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) -53.222 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) 68.0419 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) 174.4859 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -174.4859 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) -68.0419 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) -53.222 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) 53.222 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.644233 -0.265447 2 1 0 -0.891086 2.169761 0.082880 3 1 0 0.891086 2.169761 0.082880 4 1 0 0.000000 1.548983 -1.352685 5 6 0 -1.423948 -0.822117 -0.265447 6 1 0 -1.433525 -1.856584 0.082880 7 1 0 -2.324611 -0.313177 0.082880 8 1 0 -1.341459 -0.774492 -1.352685 9 6 0 1.423948 -0.822117 -0.265447 10 1 0 2.324611 -0.313177 0.082880 11 1 0 1.433525 -1.856584 0.082880 12 1 0 1.341459 -0.774492 -1.352685 13 16 0 0.000000 0.000000 0.521176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091579 0.000000 3 H 1.091579 1.782172 0.000000 4 H 1.091402 1.800068 1.800068 0.000000 5 C 2.847895 3.058857 3.798953 2.971839 0.000000 6 H 3.798953 4.062720 4.649223 3.964054 1.091579 7 H 3.058857 2.867051 4.062720 3.306404 1.091579 8 H 2.971839 3.306404 3.964054 2.682917 1.091402 9 C 2.847895 3.798953 3.058857 2.971839 2.847895 10 H 3.058857 4.062720 2.867051 3.306404 3.798953 11 H 3.798953 4.649223 4.062720 3.964054 3.058857 12 H 2.971839 3.964054 3.306404 2.682917 2.971839 13 S 1.822712 2.386211 2.386211 2.431194 1.822712 6 7 8 9 10 6 H 0.000000 7 H 1.782172 0.000000 8 H 1.800068 1.800068 0.000000 9 C 3.058857 3.798953 2.971839 0.000000 10 H 4.062720 4.649223 3.964054 1.091579 0.000000 11 H 2.867051 4.062720 3.306404 1.091579 1.782172 12 H 3.306404 3.964054 2.682917 1.091402 1.800068 13 S 2.386211 2.386211 2.431194 1.822712 2.386211 11 12 13 11 H 0.000000 12 H 1.800068 0.000000 13 S 2.386211 2.431194 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 6 0 0.000000 1.644233 -0.265447 2 1 0 -0.891086 2.169761 0.082880 3 1 0 0.891086 2.169761 0.082880 4 1 0 0.000000 1.548983 -1.352685 5 6 0 -1.423948 -0.822117 -0.265447 6 1 0 -1.433525 -1.856584 0.082880 7 1 0 -2.324611 -0.313177 0.082880 8 1 0 -1.341459 -0.774492 -1.352685 9 6 0 1.423948 -0.822117 -0.265447 10 1 0 2.324611 -0.313177 0.082880 11 1 0 1.433525 -1.856584 0.082880 12 1 0 1.341459 -0.774492 -1.352685 13 16 0 0.000000 0.000000 0.521176 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9067757 5.9067757 3.6661473 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d,p)|C3H9S1(1+)|MOM12 |20-Oct-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||[S(CH3)3]+ optimisation||1,1|C,0.,1.64423311,-0.2654469|H, -0.891086,2.16976112,0.0828801|H,0.891086,2.16976112,0.0828801|H,0.,1. 54898311,-1.35268489|C,-1.423947644,-0.8221165567,-0.2654469|H,-1.4335 252511,-1.8565836747,0.0828801|H,-2.3246112511,-0.3131774488,0.0828801 |H,-1.3414587243,-0.7744915567,-1.35268489|C,1.423947644,-0.8221165567 ,-0.2654469|H,2.3246112511,-0.3131774488,0.0828801|H,1.4335252511,-1.8 565836747,0.0828801|H,1.3414587243,-0.7744915567,-1.35268489|S,0.,-0.0 000000012,0.52117612||Version=EM64W-G09RevD.01|State=1-A1|HF=-517.6832 73|RMSD=8.753e-009|RMSF=9.221e-006|Dipole=0.,0.,-0.3797764|Quadrupole= 1.9201244,1.9201244,-3.8402487,0.,0.,0.|PG=C03V [C3(S1),3SGV(C1H1),X(H 6)]||@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 14:45:49 2014.