Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 764. 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 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\S(CH3 )3\acc_S(CH3)3_OPT_1.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 1.71234 -0.19927 H -0.8901 2.23499 0.16102 H 0.8901 2.23499 0.16102 H 0. 1.72109 -1.29251 C 1.48293 -0.85617 -0.19927 H 1.49051 -1.88835 0.16102 H 2.38061 -0.34664 0.16102 H 1.49051 -0.86055 -1.29251 C -1.48293 -0.85617 -0.19927 H -1.49051 -1.88835 0.16102 H -2.38061 -0.34664 0.16102 H -1.49051 -0.86055 -1.29251 S 0. 0. 0.40614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 estimate D2E/DX2 ! ! R2 R(1,3) 1.0933 estimate D2E/DX2 ! ! R3 R(1,4) 1.0933 estimate D2E/DX2 ! ! R4 R(1,13) 1.8162 estimate D2E/DX2 ! ! R5 R(5,6) 1.0933 estimate D2E/DX2 ! ! R6 R(5,7) 1.0933 estimate D2E/DX2 ! ! R7 R(5,8) 1.0933 estimate D2E/DX2 ! ! R8 R(5,13) 1.8162 estimate D2E/DX2 ! ! R9 R(9,10) 1.0933 estimate D2E/DX2 ! ! R10 R(9,11) 1.0933 estimate D2E/DX2 ! ! R11 R(9,12) 1.0933 estimate D2E/DX2 ! ! R12 R(9,13) 1.8162 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.0086 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.0086 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.9299 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.0086 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.9299 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.93 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.0086 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.0087 estimate D2E/DX2 ! ! A9 A(6,5,13) 109.93 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.0086 estimate D2E/DX2 ! ! A11 A(7,5,13) 109.9299 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.93 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.0086 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.0087 estimate D2E/DX2 ! ! A15 A(10,9,13) 109.93 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.0086 estimate D2E/DX2 ! ! A17 A(11,9,13) 109.9299 estimate D2E/DX2 ! ! A18 A(12,9,13) 109.93 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.4712 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.4712 estimate D2E/DX2 ! ! A21 A(5,13,9) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 60.0 estimate D2E/DX2 ! ! D3 D(3,1,13,5) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,13,9) -180.0 estimate D2E/DX2 ! ! D5 D(4,1,13,5) 60.0 estimate D2E/DX2 ! ! D6 D(4,1,13,9) -60.0 estimate D2E/DX2 ! ! D7 D(6,5,13,1) 180.0 estimate D2E/DX2 ! ! D8 D(6,5,13,9) -60.0 estimate D2E/DX2 ! ! D9 D(7,5,13,1) 60.0 estimate D2E/DX2 ! ! D10 D(7,5,13,9) -180.0 estimate D2E/DX2 ! ! D11 D(8,5,13,1) -59.9999 estimate D2E/DX2 ! ! D12 D(8,5,13,9) 60.0 estimate D2E/DX2 ! ! D13 D(10,9,13,1) -180.0 estimate D2E/DX2 ! ! D14 D(10,9,13,5) 60.0 estimate D2E/DX2 ! ! D15 D(11,9,13,1) -60.0 estimate D2E/DX2 ! ! D16 D(11,9,13,5) 180.0 estimate D2E/DX2 ! ! D17 D(12,9,13,1) 59.9999 estimate D2E/DX2 ! ! D18 D(12,9,13,5) -60.0 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 1.712337 -0.199266 2 1 0 -0.890104 2.234992 0.161023 3 1 0 0.890104 2.234992 0.161023 4 1 0 0.000000 1.721091 -1.292511 5 6 0 1.482927 -0.856169 -0.199266 6 1 0 1.490508 -1.888349 0.161023 7 1 0 2.380612 -0.346644 0.161023 8 1 0 1.490508 -0.860545 -1.292511 9 6 0 -1.482927 -0.856169 -0.199266 10 1 0 -1.490508 -1.888349 0.161023 11 1 0 -2.380612 -0.346644 0.161023 12 1 0 -1.490508 -0.860545 -1.292511 13 16 0 0.000000 0.000000 0.406137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093280 0.000000 3 H 1.093280 1.780208 0.000000 4 H 1.093280 1.780208 1.780208 0.000000 5 C 2.965855 3.913612 3.168047 3.168048 0.000000 6 H 3.913612 4.761224 4.166824 4.166825 1.093280 7 H 3.168047 4.166825 2.981016 3.472118 1.093280 8 H 3.168047 4.166824 3.472117 2.981016 1.093280 9 C 2.965855 3.168047 3.913612 3.168048 2.965854 10 H 3.913612 4.166824 4.761224 4.166825 3.168047 11 H 3.168047 2.981016 4.166825 3.472118 3.913612 12 H 3.168047 3.472117 4.166824 2.981016 3.168047 13 S 1.816208 2.418172 2.418172 2.418173 1.816208 6 7 8 9 10 6 H 0.000000 7 H 1.780208 0.000000 8 H 1.780208 1.780208 0.000000 9 C 3.168047 3.913612 3.168047 0.000000 10 H 2.981016 4.166824 3.472117 1.093280 0.000000 11 H 4.166824 4.761224 4.166824 1.093280 1.780208 12 H 3.472117 4.166824 2.981016 1.093280 1.780208 13 S 2.418172 2.418172 2.418172 1.816208 2.418172 11 12 13 11 H 0.000000 12 H 1.780208 0.000000 13 S 2.418172 2.418172 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 1.712337 -0.199266 2 1 0 -0.890104 2.234992 0.161023 3 1 0 0.890104 2.234992 0.161023 4 1 0 0.000000 1.721091 -1.292511 5 6 0 1.482927 -0.856169 -0.199266 6 1 0 1.490508 -1.888349 0.161023 7 1 0 2.380612 -0.346643 0.161023 8 1 0 1.490509 -0.860546 -1.292511 9 6 0 -1.482927 -0.856169 -0.199266 10 1 0 -1.490508 -1.888349 0.161023 11 1 0 -2.380612 -0.346643 0.161023 12 1 0 -1.490509 -0.860546 -1.292511 13 16 0 0.000000 0.000000 0.406137 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8386494 5.8386494 3.3802779 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 184.2385033475 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= 6.70D-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 (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (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) = -517.674779535 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0051 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -89.16172 -10.41942 -10.41942 -10.41942 -8.22066 Alpha occ. eigenvalues -- -6.18373 -6.18373 -6.17629 -1.06330 -0.92269 Alpha occ. eigenvalues -- -0.92269 -0.80994 -0.66201 -0.66201 -0.65963 Alpha occ. eigenvalues -- -0.61589 -0.61589 -0.60429 -0.59085 -0.59085 Alpha occ. eigenvalues -- -0.48819 Alpha virt. eigenvalues -- -0.15926 -0.15900 -0.15900 -0.10111 -0.05810 Alpha virt. eigenvalues -- -0.05810 -0.04453 -0.02764 -0.02764 -0.00947 Alpha virt. eigenvalues -- -0.00947 0.00841 0.17050 0.17642 0.17642 Alpha virt. eigenvalues -- 0.22447 0.23542 0.23542 0.37495 0.40904 Alpha virt. eigenvalues -- 0.40904 0.43787 0.48983 0.48983 0.55645 Alpha virt. eigenvalues -- 0.57559 0.60778 0.60778 0.65365 0.65487 Alpha virt. eigenvalues -- 0.65487 0.67572 0.69299 0.69299 0.71094 Alpha virt. eigenvalues -- 0.71094 0.72738 0.79842 0.79842 1.06552 Alpha virt. eigenvalues -- 1.06552 1.06723 1.20302 1.23852 1.23852 Alpha virt. eigenvalues -- 1.33051 1.33051 1.42375 1.74983 1.83286 Alpha virt. eigenvalues -- 1.83286 1.83352 1.84119 1.84119 1.84297 Alpha virt. eigenvalues -- 1.88255 1.88255 1.90233 1.90233 1.90732 Alpha virt. eigenvalues -- 2.12458 2.12570 2.12922 2.12922 2.14421 Alpha virt. eigenvalues -- 2.14421 2.40636 2.45002 2.45002 2.59021 Alpha virt. eigenvalues -- 2.59021 2.61979 2.63215 2.63226 2.63226 Alpha virt. eigenvalues -- 2.92827 2.97550 2.97550 3.19438 3.20571 Alpha virt. eigenvalues -- 3.20571 3.21745 3.21745 3.22698 3.70254 Alpha virt. eigenvalues -- 4.17811 4.22442 4.22442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.154379 0.381293 0.381293 0.372862 -0.025111 0.001616 2 H 0.381293 0.455201 -0.014590 -0.020609 0.001616 -0.000031 3 H 0.381293 -0.014590 0.455201 -0.020609 -0.000416 0.000010 4 H 0.372862 -0.020609 -0.020609 0.504698 -0.002909 -0.000034 5 C -0.025111 0.001616 -0.000416 -0.002909 5.154379 0.381293 6 H 0.001616 -0.000031 0.000010 -0.000034 0.381293 0.455201 7 H -0.000416 0.000010 0.001175 -0.000287 0.381293 -0.014590 8 H -0.002909 -0.000034 -0.000287 0.002796 0.372862 -0.020609 9 C -0.025111 -0.000416 0.001616 -0.002909 -0.025111 -0.000416 10 H 0.001616 0.000010 -0.000031 -0.000034 -0.000416 0.001175 11 H -0.000416 0.001175 0.000010 -0.000287 0.001616 0.000010 12 H -0.002909 -0.000287 -0.000034 0.002796 -0.002909 -0.000287 13 S 0.256308 -0.025971 -0.025971 -0.036573 0.256308 -0.025971 7 8 9 10 11 12 1 C -0.000416 -0.002909 -0.025111 0.001616 -0.000416 -0.002909 2 H 0.000010 -0.000034 -0.000416 0.000010 0.001175 -0.000287 3 H 0.001175 -0.000287 0.001616 -0.000031 0.000010 -0.000034 4 H -0.000287 0.002796 -0.002909 -0.000034 -0.000287 0.002796 5 C 0.381293 0.372862 -0.025111 -0.000416 0.001616 -0.002909 6 H -0.014590 -0.020609 -0.000416 0.001175 0.000010 -0.000287 7 H 0.455201 -0.020609 0.001616 0.000010 -0.000031 -0.000034 8 H -0.020609 0.504698 -0.002909 -0.000287 -0.000034 0.002796 9 C 0.001616 -0.002909 5.154379 0.381293 0.381293 0.372862 10 H 0.000010 -0.000287 0.381293 0.455201 -0.014590 -0.020609 11 H -0.000031 -0.000034 0.381293 -0.014590 0.455201 -0.020609 12 H -0.000034 0.002796 0.372862 -0.020609 -0.020609 0.504698 13 S -0.025971 -0.036573 0.256308 -0.025971 -0.025971 -0.036573 13 1 C 0.256308 2 H -0.025971 3 H -0.025971 4 H -0.036573 5 C 0.256308 6 H -0.025971 7 H -0.025971 8 H -0.036573 9 C 0.256308 10 H -0.025971 11 H -0.025971 12 H -0.036573 13 S 14.958212 Mulliken charges: 1 1 C -0.492497 2 H 0.222631 3 H 0.222631 4 H 0.201099 5 C -0.492497 6 H 0.222631 7 H 0.222631 8 H 0.201099 9 C -0.492497 10 H 0.222631 11 H 0.222631 12 H 0.201099 13 S 0.538407 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.153864 5 C 0.153864 9 C 0.153864 13 S 0.538407 Electronic spatial extent (au): = 430.0391 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.0638 Tot= 1.0638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5205 YY= -21.5205 ZZ= -31.4708 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3168 YY= 3.3168 ZZ= -6.6335 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.6124 ZZZ= -5.7032 XYY= 0.0000 XXY= -4.6124 XXZ= 0.9031 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9031 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -201.2872 YYYY= -201.2872 ZZZZ= -67.0408 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.6577 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.0957 XXZZ= -51.0266 YYZZ= -51.0266 XXYZ= 2.6577 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.842385033475D+02 E-N=-1.580137279274D+03 KE= 5.150715095542D+02 Symmetry A' KE= 4.360248080585D+02 Symmetry A" KE= 7.904670149567D+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 0.001432825 -0.021384155 2 1 -0.000387964 -0.005658109 0.003851283 3 1 0.000387964 -0.005658109 0.003851283 4 1 0.000000000 0.001267566 -0.000248088 5 6 0.001240863 -0.000716412 -0.021384155 6 1 -0.005094048 0.002493068 0.003851283 7 1 -0.004706084 0.003165041 0.003851283 8 1 0.001097745 -0.000633783 -0.000248088 9 6 -0.001240863 -0.000716412 -0.021384155 10 1 0.005094048 0.002493068 0.003851283 11 1 0.004706084 0.003165041 0.003851283 12 1 -0.001097745 -0.000633783 -0.000248088 13 16 0.000000000 0.000000000 0.041789034 ------------------------------------------------------------------- Cartesian Forces: Max 0.041789034 RMS 0.009352520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009111439 RMS 0.005020440 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.02707 0.07146 Eigenvalues --- 0.07146 0.07146 0.07146 0.07146 0.07146 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16083 Eigenvalues --- 0.16083 0.24880 0.24880 0.24880 0.34436 Eigenvalues --- 0.34436 0.34436 0.34436 0.34436 0.34436 Eigenvalues --- 0.34436 0.34436 0.34436 RFO step: Lambda=-1.52241907D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08233797 RMS(Int)= 0.00625171 Iteration 2 RMS(Cart)= 0.01019834 RMS(Int)= 0.00384062 Iteration 3 RMS(Cart)= 0.00002486 RMS(Int)= 0.00384050 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00384050 ClnCor: largest displacement from symmetrization is 3.16D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06600 -0.00112 0.00000 -0.00311 -0.00311 2.06289 R2 2.06600 -0.00112 0.00000 -0.00311 -0.00311 2.06289 R3 2.06600 0.00026 0.00000 0.00072 0.00072 2.06672 R4 3.43214 -0.00348 0.00000 -0.01318 -0.01318 3.41896 R5 2.06600 -0.00112 0.00000 -0.00311 -0.00311 2.06289 R6 2.06600 -0.00112 0.00000 -0.00311 -0.00311 2.06289 R7 2.06600 0.00026 0.00000 0.00072 0.00072 2.06672 R8 3.43214 -0.00348 0.00000 -0.01318 -0.01318 3.41896 R9 2.06600 -0.00112 0.00000 -0.00311 -0.00311 2.06289 R10 2.06600 -0.00112 0.00000 -0.00311 -0.00311 2.06289 R11 2.06600 0.00026 0.00000 0.00072 0.00072 2.06672 R12 3.43214 -0.00348 0.00000 -0.01318 -0.01318 3.41896 A1 1.90256 0.00568 0.00000 0.01577 0.01292 1.91548 A2 1.90256 0.00336 0.00000 0.02749 0.02793 1.93049 A3 1.91864 -0.00911 0.00000 -0.05622 -0.05720 1.86144 A4 1.90256 0.00336 0.00000 0.02749 0.02793 1.93049 A5 1.91864 -0.00911 0.00000 -0.05622 -0.05720 1.86144 A6 1.91864 0.00603 0.00000 0.04287 0.04330 1.96195 A7 1.90256 0.00568 0.00000 0.01577 0.01292 1.91548 A8 1.90256 0.00336 0.00000 0.02749 0.02793 1.93049 A9 1.91864 -0.00911 0.00000 -0.05622 -0.05720 1.86144 A10 1.90256 0.00336 0.00000 0.02749 0.02793 1.93049 A11 1.91864 -0.00911 0.00000 -0.05622 -0.05720 1.86144 A12 1.91864 0.00603 0.00000 0.04287 0.04330 1.96195 A13 1.90256 0.00568 0.00000 0.01577 0.01292 1.91548 A14 1.90256 0.00336 0.00000 0.02749 0.02793 1.93049 A15 1.91864 -0.00911 0.00000 -0.05622 -0.05720 1.86144 A16 1.90256 0.00336 0.00000 0.02749 0.02793 1.93049 A17 1.91864 -0.00911 0.00000 -0.05622 -0.05720 1.86144 A18 1.91864 0.00603 0.00000 0.04287 0.04330 1.96195 A19 1.91063 -0.00370 0.00000 -0.08749 -0.10130 1.80933 A20 1.91063 -0.00370 0.00000 -0.08749 -0.10130 1.80933 A21 1.91063 -0.00370 0.00000 -0.08749 -0.10130 1.80933 D1 -3.14159 -0.00232 0.00000 -0.08159 -0.08038 3.06122 D2 1.04720 0.00675 0.00000 0.13273 0.12868 1.17588 D3 -1.04720 -0.00675 0.00000 -0.13273 -0.12868 -1.17588 D4 3.14159 0.00232 0.00000 0.08159 0.08038 -3.06122 D5 1.04720 -0.00453 0.00000 -0.10716 -0.10453 0.94267 D6 -1.04720 0.00453 0.00000 0.10716 0.10453 -0.94267 D7 3.14159 0.00232 0.00000 0.08159 0.08038 -3.06122 D8 -1.04720 -0.00675 0.00000 -0.13273 -0.12868 -1.17588 D9 1.04720 0.00675 0.00000 0.13273 0.12868 1.17588 D10 -3.14159 -0.00232 0.00000 -0.08159 -0.08038 3.06122 D11 -1.04720 0.00453 0.00000 0.10716 0.10453 -0.94267 D12 1.04720 -0.00453 0.00000 -0.10716 -0.10453 0.94267 D13 -3.14159 -0.00232 0.00000 -0.08159 -0.08038 3.06122 D14 1.04720 0.00675 0.00000 0.13273 0.12868 1.17588 D15 -1.04720 -0.00675 0.00000 -0.13273 -0.12868 -1.17588 D16 3.14159 0.00232 0.00000 0.08159 0.08038 -3.06122 D17 1.04720 -0.00453 0.00000 -0.10716 -0.10453 0.94267 D18 -1.04720 0.00453 0.00000 0.10716 0.10453 -0.94267 Item Value Threshold Converged? Maximum Force 0.009111 0.000450 NO RMS Force 0.005020 0.000300 NO Maximum Displacement 0.264412 0.001800 NO RMS Displacement 0.091868 0.001200 NO Predicted change in Energy=-8.554338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.642507 -0.212556 2 1 0 -0.892838 2.154880 0.150729 3 1 0 0.892838 2.154880 0.150729 4 1 0 0.000000 1.597104 -1.305273 5 6 0 1.422453 -0.821254 -0.212556 6 1 0 1.419762 -1.850660 0.150729 7 1 0 2.312599 -0.304220 0.150729 8 1 0 1.383133 -0.798552 -1.305273 9 6 0 -1.422453 -0.821254 -0.212556 10 1 0 -1.419762 -1.850660 0.150729 11 1 0 -2.312599 -0.304220 0.150729 12 1 0 -1.383133 -0.798552 -1.305273 13 16 0 0.000000 0.000000 0.546058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091632 0.000000 3 H 1.091632 1.785675 0.000000 4 H 1.093660 1.796724 1.796724 0.000000 5 C 2.844906 3.788128 3.044641 3.010956 0.000000 6 H 3.788128 4.625199 4.040049 4.002842 1.091632 7 H 3.044641 4.040049 2.839524 3.329128 1.091632 8 H 3.010956 4.002842 3.329128 2.766266 1.093660 9 C 2.844906 3.044641 3.788128 3.010956 2.844906 10 H 3.788128 4.040049 4.625199 4.002842 3.044641 11 H 3.044641 2.839524 4.040049 3.329128 3.788128 12 H 3.010956 3.329128 4.002842 2.766266 3.010956 13 S 1.809233 2.365787 2.365787 2.445030 1.809233 6 7 8 9 10 6 H 0.000000 7 H 1.785675 0.000000 8 H 1.796724 1.796724 0.000000 9 C 3.044641 3.788128 3.010956 0.000000 10 H 2.839524 4.040049 3.329128 1.091632 0.000000 11 H 4.040049 4.625199 4.002842 1.091632 1.785675 12 H 3.329128 4.002842 2.766266 1.093660 1.796724 13 S 2.365787 2.365787 2.445030 1.809233 2.365787 11 12 13 11 H 0.000000 12 H 1.796724 0.000000 13 S 2.365787 2.445030 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 1.642507 -0.256730 2 1 0 -0.892838 2.154880 0.106555 3 1 0 0.892838 2.154880 0.106555 4 1 0 0.000000 1.597104 -1.349447 5 6 0 1.422453 -0.821254 -0.256730 6 1 0 1.419762 -1.850660 0.106555 7 1 0 2.312599 -0.304220 0.106555 8 1 0 1.383133 -0.798552 -1.349447 9 6 0 -1.422453 -0.821254 -0.256730 10 1 0 -1.419762 -1.850660 0.106555 11 1 0 -2.312599 -0.304220 0.106555 12 1 0 -1.383133 -0.798552 -1.349447 13 16 0 0.000000 0.000000 0.501884 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9652840 5.9652840 3.6692544 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 186.6259631078 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= 4.68D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\S(CH3)3\acc_S(CH3)3_OPT_1.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) (E) (E) (A1) (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) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. 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) = -517.682802639 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0049 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 0.003943334 -0.002357776 2 1 0.000543529 0.001173031 0.000175534 3 1 -0.000543529 0.001173031 0.000175534 4 1 0.000000000 -0.002148984 0.001401649 5 6 0.003415028 -0.001971667 -0.002357776 6 1 0.001287639 -0.000115806 0.000175534 7 1 0.000744110 -0.001057225 0.000175534 8 1 -0.001861074 0.001074492 0.001401649 9 6 -0.003415028 -0.001971667 -0.002357776 10 1 -0.001287639 -0.000115806 0.000175534 11 1 -0.000744110 -0.001057225 0.000175534 12 1 0.001861074 0.001074492 0.001401649 13 16 0.000000000 0.000000000 0.001815181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003943334 RMS 0.001573690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004012564 RMS 0.001587123 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.02D-03 DEPred=-8.55D-03 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 5.0454D-01 1.5457D+00 Trust test= 9.38D-01 RLast= 5.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.03996 0.07036 Eigenvalues --- 0.07036 0.07036 0.07746 0.07746 0.07769 Eigenvalues --- 0.13707 0.13707 0.15664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18433 0.24880 0.24880 0.26132 0.34417 Eigenvalues --- 0.34436 0.34436 0.34436 0.34436 0.34436 Eigenvalues --- 0.34436 0.34436 0.34544 RFO step: Lambda=-6.12474386D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.03470. Iteration 1 RMS(Cart)= 0.01845875 RMS(Int)= 0.00028380 Iteration 2 RMS(Cart)= 0.00029953 RMS(Int)= 0.00010092 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010092 ClnCor: largest displacement from symmetrization is 3.97D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06289 0.00016 0.00011 0.00020 0.00031 2.06319 R2 2.06289 0.00016 0.00011 0.00020 0.00031 2.06319 R3 2.06672 -0.00131 -0.00002 -0.00357 -0.00360 2.06312 R4 3.41896 0.00401 0.00046 0.01427 0.01473 3.43368 R5 2.06289 0.00016 0.00011 0.00020 0.00031 2.06319 R6 2.06289 0.00016 0.00011 0.00020 0.00031 2.06319 R7 2.06672 -0.00131 -0.00002 -0.00357 -0.00360 2.06312 R8 3.41896 0.00401 0.00046 0.01427 0.01473 3.43368 R9 2.06289 0.00016 0.00011 0.00020 0.00031 2.06319 R10 2.06289 0.00016 0.00011 0.00020 0.00031 2.06319 R11 2.06672 -0.00131 -0.00002 -0.00357 -0.00360 2.06312 R12 3.41896 0.00401 0.00046 0.01427 0.01473 3.43368 A1 1.91548 -0.00141 -0.00045 -0.00661 -0.00699 1.90849 A2 1.93049 0.00078 -0.00097 0.00666 0.00571 1.93620 A3 1.86144 0.00185 0.00198 0.00619 0.00821 1.86966 A4 1.93049 0.00078 -0.00097 0.00666 0.00571 1.93620 A5 1.86144 0.00185 0.00198 0.00619 0.00821 1.86966 A6 1.96195 -0.00380 -0.00150 -0.01926 -0.02075 1.94119 A7 1.91548 -0.00141 -0.00045 -0.00661 -0.00699 1.90849 A8 1.93049 0.00078 -0.00097 0.00666 0.00571 1.93620 A9 1.86144 0.00185 0.00198 0.00619 0.00821 1.86966 A10 1.93049 0.00078 -0.00097 0.00666 0.00571 1.93620 A11 1.86144 0.00185 0.00198 0.00619 0.00821 1.86966 A12 1.96195 -0.00380 -0.00150 -0.01926 -0.02075 1.94119 A13 1.91548 -0.00141 -0.00045 -0.00661 -0.00699 1.90849 A14 1.93049 0.00078 -0.00097 0.00666 0.00571 1.93620 A15 1.86144 0.00185 0.00198 0.00619 0.00821 1.86966 A16 1.93049 0.00078 -0.00097 0.00666 0.00571 1.93620 A17 1.86144 0.00185 0.00198 0.00619 0.00821 1.86966 A18 1.96195 -0.00380 -0.00150 -0.01926 -0.02075 1.94119 A19 1.80933 -0.00027 0.00351 -0.01516 -0.01128 1.79805 A20 1.80933 -0.00027 0.00351 -0.01516 -0.01128 1.79805 A21 1.80933 -0.00027 0.00351 -0.01516 -0.01128 1.79805 D1 3.06122 -0.00033 0.00279 -0.01251 -0.00977 3.05145 D2 1.17588 0.00014 -0.00446 0.01405 0.00968 1.18556 D3 -1.17588 -0.00014 0.00446 -0.01405 -0.00968 -1.18556 D4 -3.06122 0.00033 -0.00279 0.01251 0.00977 -3.05145 D5 0.94267 -0.00024 0.00363 -0.01328 -0.00972 0.93295 D6 -0.94267 0.00024 -0.00363 0.01328 0.00972 -0.93295 D7 -3.06122 0.00033 -0.00279 0.01251 0.00977 -3.05145 D8 -1.17588 -0.00014 0.00446 -0.01405 -0.00968 -1.18556 D9 1.17588 0.00014 -0.00446 0.01405 0.00968 1.18556 D10 3.06122 -0.00033 0.00279 -0.01251 -0.00977 3.05145 D11 -0.94267 0.00024 -0.00363 0.01328 0.00972 -0.93295 D12 0.94267 -0.00024 0.00363 -0.01328 -0.00972 0.93295 D13 3.06122 -0.00033 0.00279 -0.01251 -0.00977 3.05145 D14 1.17588 0.00014 -0.00446 0.01405 0.00968 1.18556 D15 -1.17588 -0.00014 0.00446 -0.01405 -0.00968 -1.18556 D16 -3.06122 0.00033 -0.00279 0.01251 0.00977 -3.05145 D17 0.94267 -0.00024 0.00363 -0.01328 -0.00972 0.93295 D18 -0.94267 0.00024 -0.00363 0.01328 0.00972 -0.93295 Item Value Threshold Converged? Maximum Force 0.004013 0.000450 NO RMS Force 0.001587 0.000300 NO Maximum Displacement 0.062732 0.001800 NO RMS Displacement 0.018517 0.001200 NO Predicted change in Energy=-3.104857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.642245 -0.210372 2 1 0 -0.890769 2.165293 0.143133 3 1 0 0.890769 2.165293 0.143133 4 1 0 0.000000 1.563908 -1.299313 5 6 0 1.422226 -0.821123 -0.210372 6 1 0 1.429814 -1.854075 0.143133 7 1 0 2.320583 -0.311218 0.143133 8 1 0 1.354384 -0.781954 -1.299313 9 6 0 -1.422226 -0.821123 -0.210372 10 1 0 -1.429814 -1.854075 0.143133 11 1 0 -2.320583 -0.311218 0.143133 12 1 0 -1.354384 -0.781954 -1.299313 13 16 0 0.000000 0.000000 0.567201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091794 0.000000 3 H 1.091794 1.781538 0.000000 4 H 1.091755 1.798829 1.798829 0.000000 5 C 2.844451 3.793888 3.053864 2.982765 0.000000 6 H 3.793888 4.641166 4.055353 3.975881 1.091794 7 H 3.053864 4.055353 2.859628 3.313888 1.091794 8 H 2.982765 3.975881 3.313888 2.708768 1.091755 9 C 2.844451 3.053864 3.793888 2.982765 2.844451 10 H 3.793888 4.055353 4.641166 3.975881 3.053864 11 H 3.053864 2.859628 4.055353 3.313888 3.793888 12 H 2.982765 3.313888 3.975881 2.708768 2.982765 13 S 1.817027 2.379453 2.379453 2.435095 1.817027 6 7 8 9 10 6 H 0.000000 7 H 1.781538 0.000000 8 H 1.798829 1.798829 0.000000 9 C 3.053864 3.793888 2.982765 0.000000 10 H 2.859628 4.055353 3.313888 1.091794 0.000000 11 H 4.055353 4.641166 3.975881 1.091794 1.781538 12 H 3.313888 3.975881 2.708768 1.091755 1.798829 13 S 2.379453 2.379453 2.435095 1.817027 2.379453 11 12 13 11 H 0.000000 12 H 1.798829 0.000000 13 S 2.379453 2.435095 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 1.642245 -0.262683 2 1 0 -0.890769 2.165293 0.090822 3 1 0 0.890769 2.165293 0.090822 4 1 0 0.000000 1.563908 -1.351625 5 6 0 1.422226 -0.821122 -0.262683 6 1 0 1.429814 -1.854075 0.090822 7 1 0 2.320583 -0.311218 0.090822 8 1 0 1.354384 -0.781954 -1.351625 9 6 0 -1.422226 -0.821122 -0.262683 10 1 0 -1.429814 -1.854075 0.090822 11 1 0 -2.320583 -0.311218 0.090822 12 1 0 -1.354384 -0.781954 -1.351625 13 16 0 0.000000 0.000000 0.514890 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9320269 5.9320269 3.6718831 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 186.2466599310 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= 4.69D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\S(CH3)3\acc_S(CH3)3_OPT_1.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) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. 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) = -517.683216248 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0049 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 0.002033048 -0.000463031 2 1 0.000127046 0.000169789 -0.000032917 3 1 -0.000127046 0.000169789 -0.000032917 4 1 0.000000000 -0.000757071 0.000241036 5 6 0.001760671 -0.001016524 -0.000463031 6 1 0.000210564 0.000025131 -0.000032917 7 1 0.000083518 -0.000194920 -0.000032917 8 1 -0.000655642 0.000378535 0.000241036 9 6 -0.001760671 -0.001016524 -0.000463031 10 1 -0.000210564 0.000025131 -0.000032917 11 1 -0.000083518 -0.000194920 -0.000032917 12 1 0.000655642 0.000378535 0.000241036 13 16 0.000000000 0.000000000 0.000863487 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033048 RMS 0.000639686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001583324 RMS 0.000538788 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.14D-04 DEPred=-3.10D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-02 DXNew= 8.4853D-01 2.0812D-01 Trust test= 1.33D+00 RLast= 6.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.03630 0.07144 Eigenvalues --- 0.07144 0.07144 0.07693 0.07693 0.07759 Eigenvalues --- 0.13489 0.13489 0.13897 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17369 0.22937 0.24880 0.24880 0.34402 Eigenvalues --- 0.34436 0.34436 0.34436 0.34436 0.34436 Eigenvalues --- 0.34436 0.34436 0.34663 RFO step: Lambda=-1.15867808D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.47649. Iteration 1 RMS(Cart)= 0.00878252 RMS(Int)= 0.00007127 Iteration 2 RMS(Cart)= 0.00006963 RMS(Int)= 0.00002872 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002872 ClnCor: largest displacement from symmetrization is 2.49D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06319 -0.00003 0.00015 -0.00036 -0.00022 2.06297 R2 2.06319 -0.00003 0.00015 -0.00036 -0.00022 2.06297 R3 2.06312 -0.00019 -0.00171 0.00095 -0.00076 2.06236 R4 3.43368 0.00158 0.00702 0.00197 0.00898 3.44267 R5 2.06319 -0.00003 0.00015 -0.00036 -0.00022 2.06297 R6 2.06319 -0.00003 0.00015 -0.00036 -0.00022 2.06297 R7 2.06312 -0.00019 -0.00171 0.00095 -0.00076 2.06236 R8 3.43368 0.00158 0.00702 0.00197 0.00898 3.44267 R9 2.06319 -0.00003 0.00015 -0.00036 -0.00022 2.06297 R10 2.06319 -0.00003 0.00015 -0.00036 -0.00022 2.06297 R11 2.06312 -0.00019 -0.00171 0.00095 -0.00076 2.06236 R12 3.43368 0.00158 0.00702 0.00197 0.00898 3.44267 A1 1.90849 -0.00020 -0.00333 0.00334 -0.00001 1.90847 A2 1.93620 0.00030 0.00272 0.00008 0.00281 1.93901 A3 1.86966 0.00045 0.00391 -0.00098 0.00293 1.87258 A4 1.93620 0.00030 0.00272 0.00008 0.00281 1.93901 A5 1.86966 0.00045 0.00391 -0.00098 0.00293 1.87258 A6 1.94119 -0.00130 -0.00989 -0.00152 -0.01140 1.92979 A7 1.90849 -0.00020 -0.00333 0.00334 -0.00001 1.90847 A8 1.93620 0.00030 0.00272 0.00008 0.00281 1.93901 A9 1.86966 0.00045 0.00391 -0.00098 0.00293 1.87258 A10 1.93620 0.00030 0.00272 0.00008 0.00281 1.93901 A11 1.86966 0.00045 0.00391 -0.00098 0.00293 1.87258 A12 1.94119 -0.00130 -0.00989 -0.00152 -0.01140 1.92979 A13 1.90849 -0.00020 -0.00333 0.00334 -0.00001 1.90847 A14 1.93620 0.00030 0.00272 0.00008 0.00281 1.93901 A15 1.86966 0.00045 0.00391 -0.00098 0.00293 1.87258 A16 1.93620 0.00030 0.00272 0.00008 0.00281 1.93901 A17 1.86966 0.00045 0.00391 -0.00098 0.00293 1.87258 A18 1.94119 -0.00130 -0.00989 -0.00152 -0.01140 1.92979 A19 1.79805 -0.00006 -0.00537 0.00048 -0.00499 1.79306 A20 1.79805 -0.00006 -0.00537 0.00048 -0.00499 1.79306 A21 1.79805 -0.00006 -0.00537 0.00048 -0.00499 1.79306 D1 3.05145 -0.00016 -0.00465 -0.00103 -0.00568 3.04577 D2 1.18556 -0.00006 0.00461 -0.00186 0.00272 1.18828 D3 -1.18556 0.00006 -0.00461 0.00186 -0.00272 -1.18828 D4 -3.05145 0.00016 0.00465 0.00103 0.00568 -3.04577 D5 0.93295 -0.00005 -0.00463 0.00041 -0.00420 0.92874 D6 -0.93295 0.00005 0.00463 -0.00041 0.00420 -0.92874 D7 -3.05145 0.00016 0.00465 0.00103 0.00568 -3.04577 D8 -1.18556 0.00006 -0.00461 0.00186 -0.00272 -1.18828 D9 1.18556 -0.00006 0.00461 -0.00186 0.00272 1.18828 D10 3.05145 -0.00016 -0.00465 -0.00103 -0.00568 3.04577 D11 -0.93295 0.00005 0.00463 -0.00041 0.00420 -0.92874 D12 0.93295 -0.00005 -0.00463 0.00041 -0.00420 0.92874 D13 3.05145 -0.00016 -0.00465 -0.00103 -0.00568 3.04577 D14 1.18556 -0.00006 0.00461 -0.00186 0.00272 1.18828 D15 -1.18556 0.00006 -0.00461 0.00186 -0.00272 -1.18828 D16 -3.05145 0.00016 0.00465 0.00103 0.00568 -3.04577 D17 0.93295 -0.00005 -0.00463 0.00041 -0.00420 0.92874 D18 -0.93295 0.00005 0.00463 -0.00041 0.00420 -0.92874 Item Value Threshold Converged? Maximum Force 0.001583 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.030031 0.001800 NO RMS Displacement 0.008797 0.001200 NO Predicted change in Energy=-5.363911D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.643271 -0.209073 2 1 0 -0.890670 2.169707 0.139256 3 1 0 0.890670 2.169707 0.139256 4 1 0 0.000000 1.548016 -1.296260 5 6 0 1.423114 -0.821636 -0.209073 6 1 0 1.433686 -1.856197 0.139256 7 1 0 2.324357 -0.313511 0.139256 8 1 0 1.340621 -0.774008 -1.296260 9 6 0 -1.423114 -0.821636 -0.209073 10 1 0 -1.433686 -1.856197 0.139256 11 1 0 -2.324357 -0.313511 0.139256 12 1 0 -1.340621 -0.774008 -1.296260 13 16 0 0.000000 0.000000 0.577406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091678 0.000000 3 H 1.091678 1.781341 0.000000 4 H 1.091352 1.800139 1.800139 0.000000 5 C 2.846229 3.797771 3.058261 2.970266 0.000000 6 H 3.797771 4.648714 4.062360 3.962932 1.091678 7 H 3.058261 4.062360 2.867373 3.305847 1.091678 8 H 2.970266 3.962932 3.305847 2.681243 1.091352 9 C 2.846229 3.058261 3.797771 2.970266 2.846229 10 H 3.797771 4.062360 4.648714 3.962932 3.058261 11 H 3.058261 2.867373 4.062360 3.305847 3.797771 12 H 2.970266 3.305847 3.962932 2.681243 2.970266 13 S 1.821781 2.385980 2.385980 2.430428 1.821781 6 7 8 9 10 6 H 0.000000 7 H 1.781341 0.000000 8 H 1.800139 1.800139 0.000000 9 C 3.058261 3.797771 2.970266 0.000000 10 H 2.867373 4.062360 3.305847 1.091678 0.000000 11 H 4.062360 4.648714 3.962932 1.091678 1.781341 12 H 3.305847 3.962932 2.681243 1.091352 1.800139 13 S 2.385980 2.385980 2.430428 1.821781 2.385980 11 12 13 11 H 0.000000 12 H 1.800139 0.000000 13 S 2.385980 2.430428 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 1.643271 -0.265397 2 1 0 -0.890670 2.169707 0.082932 3 1 0 0.890670 2.169707 0.082932 4 1 0 0.000000 1.548016 -1.352584 5 6 0 1.423114 -0.821635 -0.265397 6 1 0 1.433686 -1.856197 0.082932 7 1 0 2.324357 -0.313511 0.082932 8 1 0 1.340621 -0.774008 -1.352584 9 6 0 -1.423114 -0.821635 -0.265397 10 1 0 -1.433686 -1.856197 0.082932 11 1 0 -2.324357 -0.313511 0.082932 12 1 0 -1.340621 -0.774008 -1.352584 13 16 0 0.000000 0.000000 0.521082 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9115592 5.9115592 3.6695767 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 186.0010717444 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= 4.72D-03 NBF= 64 45 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 64 45 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\S(CH3)3\acc_S(CH3)3_OPT_1.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) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. 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) = -517.683271895 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -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 6 0.000000000 0.000401146 0.000000988 2 1 -0.000022045 -0.000098784 -0.000040223 3 1 0.000022045 -0.000098784 -0.000040223 4 1 0.000000000 0.000012694 -0.000028857 5 6 0.000347402 -0.000200573 0.000000988 6 1 -0.000096572 0.000030301 -0.000040223 7 1 -0.000074527 0.000068484 -0.000040223 8 1 0.000010994 -0.000006347 -0.000028857 9 6 -0.000347402 -0.000200573 0.000000988 10 1 0.000096572 0.000030301 -0.000040223 11 1 0.000074527 0.000068484 -0.000040223 12 1 -0.000010994 -0.000006347 -0.000028857 13 16 0.000000000 0.000000000 0.000324945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401146 RMS 0.000130335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241840 RMS 0.000073882 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.56D-05 DEPred=-5.36D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 8.4853D-01 1.0182D-01 Trust test= 1.04D+00 RLast= 3.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.03653 0.07215 Eigenvalues --- 0.07215 0.07215 0.07647 0.07674 0.07674 Eigenvalues --- 0.13395 0.13395 0.13620 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18222 0.21796 0.24880 0.24880 0.34391 Eigenvalues --- 0.34436 0.34436 0.34436 0.34436 0.34436 Eigenvalues --- 0.34436 0.34436 0.34767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.39904000D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03617 -0.03617 Iteration 1 RMS(Cart)= 0.00039618 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000030 ClnCor: largest displacement from symmetrization is 1.22D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06297 -0.00004 -0.00001 -0.00012 -0.00013 2.06285 R2 2.06297 -0.00004 -0.00001 -0.00012 -0.00013 2.06285 R3 2.06236 0.00003 -0.00003 0.00008 0.00005 2.06240 R4 3.44267 0.00024 0.00032 0.00088 0.00121 3.44387 R5 2.06297 -0.00004 -0.00001 -0.00012 -0.00013 2.06285 R6 2.06297 -0.00004 -0.00001 -0.00012 -0.00013 2.06285 R7 2.06236 0.00003 -0.00003 0.00008 0.00005 2.06240 R8 3.44267 0.00024 0.00032 0.00088 0.00121 3.44387 R9 2.06297 -0.00004 -0.00001 -0.00012 -0.00013 2.06285 R10 2.06297 -0.00004 -0.00001 -0.00012 -0.00013 2.06285 R11 2.06236 0.00003 -0.00003 0.00008 0.00005 2.06240 R12 3.44267 0.00024 0.00032 0.00088 0.00121 3.44387 A1 1.90847 0.00012 0.00000 0.00098 0.00098 1.90945 A2 1.93901 0.00000 0.00010 -0.00015 -0.00005 1.93896 A3 1.87258 -0.00008 0.00011 -0.00046 -0.00035 1.87223 A4 1.93901 0.00000 0.00010 -0.00015 -0.00005 1.93896 A5 1.87258 -0.00008 0.00011 -0.00046 -0.00035 1.87223 A6 1.92979 0.00003 -0.00041 0.00022 -0.00019 1.92960 A7 1.90847 0.00012 0.00000 0.00098 0.00098 1.90945 A8 1.93901 0.00000 0.00010 -0.00015 -0.00005 1.93896 A9 1.87258 -0.00008 0.00011 -0.00046 -0.00035 1.87223 A10 1.93901 0.00000 0.00010 -0.00015 -0.00005 1.93896 A11 1.87258 -0.00008 0.00011 -0.00046 -0.00035 1.87223 A12 1.92979 0.00003 -0.00041 0.00022 -0.00019 1.92960 A13 1.90847 0.00012 0.00000 0.00098 0.00098 1.90945 A14 1.93901 0.00000 0.00010 -0.00015 -0.00005 1.93896 A15 1.87258 -0.00008 0.00011 -0.00046 -0.00035 1.87223 A16 1.93901 0.00000 0.00010 -0.00015 -0.00005 1.93896 A17 1.87258 -0.00008 0.00011 -0.00046 -0.00035 1.87223 A18 1.92979 0.00003 -0.00041 0.00022 -0.00019 1.92960 A19 1.79306 0.00001 -0.00018 0.00023 0.00005 1.79311 A20 1.79306 0.00001 -0.00018 0.00023 0.00005 1.79311 A21 1.79306 0.00001 -0.00018 0.00023 0.00005 1.79311 D1 3.04577 -0.00002 -0.00021 -0.00014 -0.00035 3.04542 D2 1.18828 -0.00004 0.00010 -0.00053 -0.00043 1.18785 D3 -1.18828 0.00004 -0.00010 0.00053 0.00043 -1.18785 D4 -3.04577 0.00002 0.00021 0.00014 0.00035 -3.04542 D5 0.92874 0.00001 -0.00015 0.00019 0.00004 0.92878 D6 -0.92874 -0.00001 0.00015 -0.00019 -0.00004 -0.92878 D7 -3.04577 0.00002 0.00021 0.00014 0.00035 -3.04542 D8 -1.18828 0.00004 -0.00010 0.00053 0.00043 -1.18785 D9 1.18828 -0.00004 0.00010 -0.00053 -0.00043 1.18785 D10 3.04577 -0.00002 -0.00021 -0.00014 -0.00035 3.04542 D11 -0.92874 -0.00001 0.00015 -0.00019 -0.00004 -0.92878 D12 0.92874 0.00001 -0.00015 0.00019 0.00004 0.92878 D13 3.04577 -0.00002 -0.00021 -0.00014 -0.00035 3.04542 D14 1.18828 -0.00004 0.00010 -0.00053 -0.00043 1.18785 D15 -1.18828 0.00004 -0.00010 0.00053 0.00043 -1.18785 D16 -3.04577 0.00002 0.00021 0.00014 0.00035 -3.04542 D17 0.92874 0.00001 -0.00015 0.00019 0.00004 0.92878 D18 -0.92874 -0.00001 0.00015 -0.00019 -0.00004 -0.92878 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.001149 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-7.687674D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8218 -DE/DX = 0.0002 ! ! R5 R(5,6) 1.0917 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0914 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8218 -DE/DX = 0.0002 ! ! R9 R(9,10) 1.0917 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0917 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0914 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8218 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 109.3474 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 111.097 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.2911 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 111.097 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.2911 -DE/DX = -0.0001 ! ! A6 A(4,1,13) 110.5688 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.3474 -DE/DX = 0.0001 ! ! A8 A(6,5,8) 111.097 -DE/DX = 0.0 ! ! A9 A(6,5,13) 107.2911 -DE/DX = -0.0001 ! ! A10 A(7,5,8) 111.097 -DE/DX = 0.0 ! ! A11 A(7,5,13) 107.2911 -DE/DX = -0.0001 ! ! A12 A(8,5,13) 110.5688 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.3474 -DE/DX = 0.0001 ! ! A14 A(10,9,12) 111.097 -DE/DX = 0.0 ! ! A15 A(10,9,13) 107.2911 -DE/DX = -0.0001 ! ! A16 A(11,9,12) 111.097 -DE/DX = 0.0 ! ! A17 A(11,9,13) 107.2911 -DE/DX = -0.0001 ! ! A18 A(12,9,13) 110.5688 -DE/DX = 0.0 ! ! A19 A(1,13,5) 102.735 -DE/DX = 0.0 ! ! A20 A(1,13,9) 102.735 -DE/DX = 0.0 ! ! A21 A(5,13,9) 102.735 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 174.5096 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 68.0836 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -68.0836 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) -174.5096 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) 53.213 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) -53.213 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) -174.5096 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) -68.0836 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) 68.0836 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) 174.5096 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) -53.213 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) 53.213 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) 174.5096 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) 68.0836 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -68.0836 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) -174.5096 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) 53.213 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) -53.213 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.643271 -0.209073 2 1 0 -0.890670 2.169707 0.139256 3 1 0 0.890670 2.169707 0.139256 4 1 0 0.000000 1.548016 -1.296260 5 6 0 1.423114 -0.821636 -0.209073 6 1 0 1.433686 -1.856197 0.139256 7 1 0 2.324357 -0.313511 0.139256 8 1 0 1.340621 -0.774008 -1.296260 9 6 0 -1.423114 -0.821636 -0.209073 10 1 0 -1.433686 -1.856197 0.139256 11 1 0 -2.324357 -0.313511 0.139256 12 1 0 -1.340621 -0.774008 -1.296260 13 16 0 0.000000 0.000000 0.577406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091678 0.000000 3 H 1.091678 1.781341 0.000000 4 H 1.091352 1.800139 1.800139 0.000000 5 C 2.846229 3.797771 3.058261 2.970266 0.000000 6 H 3.797771 4.648714 4.062360 3.962932 1.091678 7 H 3.058261 4.062360 2.867373 3.305847 1.091678 8 H 2.970266 3.962932 3.305847 2.681243 1.091352 9 C 2.846229 3.058261 3.797771 2.970266 2.846229 10 H 3.797771 4.062360 4.648714 3.962932 3.058261 11 H 3.058261 2.867373 4.062360 3.305847 3.797771 12 H 2.970266 3.305847 3.962932 2.681243 2.970266 13 S 1.821781 2.385980 2.385980 2.430428 1.821781 6 7 8 9 10 6 H 0.000000 7 H 1.781341 0.000000 8 H 1.800139 1.800139 0.000000 9 C 3.058261 3.797771 2.970266 0.000000 10 H 2.867373 4.062360 3.305847 1.091678 0.000000 11 H 4.062360 4.648714 3.962932 1.091678 1.781341 12 H 3.305847 3.962932 2.681243 1.091352 1.800139 13 S 2.385980 2.385980 2.430428 1.821781 2.385980 11 12 13 11 H 0.000000 12 H 1.800139 0.000000 13 S 2.385980 2.430428 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 1.643271 -0.265397 2 1 0 -0.890670 2.169707 0.082932 3 1 0 0.890670 2.169707 0.082932 4 1 0 0.000000 1.548016 -1.352584 5 6 0 1.423114 -0.821635 -0.265397 6 1 0 1.433686 -1.856197 0.082932 7 1 0 2.324357 -0.313511 0.082932 8 1 0 1.340621 -0.774008 -1.352584 9 6 0 -1.423114 -0.821635 -0.265397 10 1 0 -1.433686 -1.856197 0.082932 11 1 0 -2.324357 -0.313511 0.082932 12 1 0 -1.340621 -0.774008 -1.352584 13 16 0 0.000000 0.000000 0.521082 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9115592 5.9115592 3.6695767 ********************************************************************** 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 -- -89.16716 -10.41822 -10.41822 -10.41821 -8.22570 Alpha occ. eigenvalues -- -6.18830 -6.18830 -6.18218 -1.06938 -0.92100 Alpha occ. eigenvalues -- -0.92100 -0.81207 -0.66874 -0.66221 -0.66221 Alpha occ. eigenvalues -- -0.62224 -0.62224 -0.60251 -0.58070 -0.58070 Alpha occ. eigenvalues -- -0.51516 Alpha virt. eigenvalues -- -0.17612 -0.17612 -0.13398 -0.09925 -0.05824 Alpha virt. eigenvalues -- -0.05824 -0.05751 -0.02772 -0.02772 -0.00488 Alpha virt. eigenvalues -- -0.00488 0.01350 0.16083 0.17608 0.17608 Alpha virt. eigenvalues -- 0.23377 0.23377 0.25276 0.37284 0.39646 Alpha virt. eigenvalues -- 0.39646 0.45564 0.48824 0.48824 0.56394 Alpha virt. eigenvalues -- 0.58621 0.59305 0.59305 0.65032 0.65032 Alpha virt. eigenvalues -- 0.65533 0.66910 0.71094 0.71094 0.71740 Alpha virt. eigenvalues -- 0.71740 0.71840 0.80405 0.80405 1.09245 Alpha virt. eigenvalues -- 1.10806 1.10806 1.21633 1.24091 1.24091 Alpha virt. eigenvalues -- 1.31747 1.31747 1.39911 1.74961 1.81867 Alpha virt. eigenvalues -- 1.81867 1.82575 1.82576 1.84455 1.84455 Alpha virt. eigenvalues -- 1.87331 1.87331 1.89752 1.91363 1.91363 Alpha virt. eigenvalues -- 2.14982 2.14982 2.15176 2.15340 2.16356 Alpha virt. eigenvalues -- 2.16356 2.38529 2.42285 2.42285 2.59510 Alpha virt. eigenvalues -- 2.59510 2.62146 2.63266 2.63880 2.63880 Alpha virt. eigenvalues -- 2.93711 2.98994 2.98994 3.18687 3.20236 Alpha virt. eigenvalues -- 3.20236 3.21841 3.22626 3.22626 3.70255 Alpha virt. eigenvalues -- 4.20654 4.24003 4.24003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.163306 0.381864 0.381864 0.376175 -0.030215 0.002105 2 H 0.381864 0.462084 -0.014840 -0.018427 0.002105 -0.000053 3 H 0.381864 -0.014840 0.462084 -0.018427 -0.000576 0.000001 4 H 0.376175 -0.018427 -0.018427 0.492214 -0.004117 0.000005 5 C -0.030215 0.002105 -0.000576 -0.004117 5.163306 0.381864 6 H 0.002105 -0.000053 0.000001 0.000005 0.381864 0.462084 7 H -0.000576 0.000001 0.001492 -0.000283 0.381864 -0.014840 8 H -0.004117 0.000005 -0.000283 0.004039 0.376175 -0.018427 9 C -0.030215 -0.000576 0.002105 -0.004117 -0.030215 -0.000576 10 H 0.002105 0.000001 -0.000053 0.000005 -0.000576 0.001492 11 H -0.000576 0.001492 0.000001 -0.000283 0.002105 0.000001 12 H -0.004117 -0.000283 0.000005 0.004039 -0.004117 -0.000283 13 S 0.250767 -0.030564 -0.030564 -0.032232 0.250767 -0.030564 7 8 9 10 11 12 1 C -0.000576 -0.004117 -0.030215 0.002105 -0.000576 -0.004117 2 H 0.000001 0.000005 -0.000576 0.000001 0.001492 -0.000283 3 H 0.001492 -0.000283 0.002105 -0.000053 0.000001 0.000005 4 H -0.000283 0.004039 -0.004117 0.000005 -0.000283 0.004039 5 C 0.381864 0.376175 -0.030215 -0.000576 0.002105 -0.004117 6 H -0.014840 -0.018427 -0.000576 0.001492 0.000001 -0.000283 7 H 0.462084 -0.018427 0.002105 0.000001 -0.000053 0.000005 8 H -0.018427 0.492214 -0.004117 -0.000283 0.000005 0.004039 9 C 0.002105 -0.004117 5.163306 0.381864 0.381864 0.376175 10 H 0.000001 -0.000283 0.381864 0.462084 -0.014840 -0.018427 11 H -0.000053 0.000005 0.381864 -0.014840 0.462084 -0.018427 12 H 0.000005 0.004039 0.376175 -0.018427 -0.018427 0.492214 13 S -0.030564 -0.032232 0.250767 -0.030564 -0.030564 -0.032232 13 1 C 0.250767 2 H -0.030564 3 H -0.030564 4 H -0.032232 5 C 0.250767 6 H -0.030564 7 H -0.030564 8 H -0.032232 9 C 0.250767 10 H -0.030564 11 H -0.030564 12 H -0.032232 13 S 14.970036 Mulliken charges: 1 1 C -0.488372 2 H 0.217190 3 H 0.217190 4 H 0.201411 5 C -0.488372 6 H 0.217190 7 H 0.217190 8 H 0.201411 9 C -0.488372 10 H 0.217190 11 H 0.217190 12 H 0.201411 13 S 0.557741 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.147420 5 C 0.147420 9 C 0.147420 13 S 0.557741 Electronic spatial extent (au): = 413.7175 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9630 Tot= 0.9630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8918 YY= -22.8918 ZZ= -30.6354 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5812 YY= 2.5812 ZZ= -5.1624 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0215 ZZZ= -5.4600 XYY= 0.0000 XXY= -3.0215 XXZ= 0.7923 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7923 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.0414 YYYY= -194.0414 ZZZZ= -76.3709 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5743 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6805 XXZZ= -50.4923 YYZZ= -50.4923 XXYZ= 2.5743 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.860010717444D+02 E-N=-1.583625412432D+03 KE= 5.151313040882D+02 Symmetry A' KE= 4.360008450598D+02 Symmetry A" KE= 7.913045902841D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|6-31G(d,p)|C3H9S1(1+)|ACC21 2|09-Mar-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||Title Card Required||1,1|C,0.,1.6432707046,-0.2090725891| H,-0.890670326,2.1697071048,0.139255956|H,0.890670326,2.1697071048,0.1 39255956|H,0.,1.5480159199,-1.2962599934|C,1.4231143164,-0.8216355965, -0.2090725891|H,1.4336864495,-1.8561969253,0.139255956|H,2.3243567755, -0.3135106679,0.139255956|H,1.3406212531,-0.7740082042,-1.2962599934|C ,-1.4231143164,-0.8216355965,-0.2090725891|H,-1.4336864495,-1.85619692 53,0.139255956|H,-2.3243567755,-0.3135106679,0.139255956|H,-1.34062125 31,-0.7740082042,-1.2962599934|S,0.,-0.0000001628,0.5774060102||Versio n=EM64W-G09RevD.01|State=1-A1|HF=-517.6832719|RMSD=9.151e-009|RMSF=1.3 03e-004|Dipole=0.,0.,-0.3788869|Quadrupole=1.9190523,1.9190523,-3.8381 046,0.,0.,0.|PG=C03V [C3(S1),3SGV(C1H1),X(H6)]||@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 11:01:03 2015.