Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4632. 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. 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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 21-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[S(CH3 )3]+_opt_dgp12.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 S 0. 0. -0.39744 C 0. 1.6782 0.19589 H 0.87365 2.1826 -0.16078 H -0.87365 2.1826 -0.16078 H 0. 1.6782 1.26589 C -1.45336 -0.8391 0.19589 H -2.32702 -0.3347 -0.16078 H -1.45336 -1.84791 -0.16078 H -1.45336 -0.8391 1.26589 C 1.45336 -0.8391 0.19589 H 1.45336 -1.84791 -0.16078 H 2.32702 -0.3347 -0.16078 H 1.45336 -0.8391 1.26589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.78 estimate D2E/DX2 ! ! R2 R(1,6) 1.78 estimate D2E/DX2 ! ! R3 R(1,10) 1.78 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.07 estimate D2E/DX2 ! ! R6 R(2,5) 1.07 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.07 estimate D2E/DX2 ! ! R10 R(10,11) 1.07 estimate D2E/DX2 ! ! R11 R(10,12) 1.07 estimate D2E/DX2 ! ! R12 R(10,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A17 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A18 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A19 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A20 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -180.0 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 60.0 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -180.0 estimate D2E/DX2 ! ! D9 D(2,1,6,9) -60.0 estimate D2E/DX2 ! ! D10 D(10,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(10,1,6,8) -60.0 estimate D2E/DX2 ! ! D12 D(10,1,6,9) 60.0 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 180.0 estimate D2E/DX2 ! ! D14 D(2,1,10,12) -60.0 estimate D2E/DX2 ! ! D15 D(2,1,10,13) 60.0 estimate D2E/DX2 ! ! D16 D(6,1,10,11) 60.0 estimate D2E/DX2 ! ! D17 D(6,1,10,12) -180.0 estimate D2E/DX2 ! ! D18 D(6,1,10,13) -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 16 0 0.000000 0.000000 -0.397442 2 6 0 0.000000 1.678200 0.195892 3 1 0 0.873652 2.182603 -0.160775 4 1 0 -0.873652 2.182603 -0.160775 5 1 0 0.000000 1.678200 1.265892 6 6 0 -1.453364 -0.839100 0.195892 7 1 0 -2.327015 -0.334697 -0.160775 8 1 0 -1.453364 -1.847906 -0.160775 9 1 0 -1.453364 -0.839100 1.265892 10 6 0 1.453364 -0.839100 0.195892 11 1 0 1.453364 -1.847906 -0.160775 12 1 0 2.327015 -0.334697 -0.160775 13 1 0 1.453364 -0.839100 1.265892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.780000 0.000000 3 H 2.362844 1.070000 0.000000 4 H 2.362844 1.070000 1.747303 0.000000 5 H 2.362845 1.070000 1.747303 1.747303 0.000000 6 C 1.780000 2.906728 3.830522 3.097413 3.097413 7 H 2.362844 3.097413 4.071985 2.906727 3.391479 8 H 2.362844 3.830522 4.654030 4.071985 4.071986 9 H 2.362845 3.097413 4.071986 3.391479 2.906728 10 C 1.780000 2.906728 3.097413 3.830522 3.097413 11 H 2.362844 3.830522 4.071985 4.654030 4.071986 12 H 2.362844 3.097413 2.906727 4.071985 3.391479 13 H 2.362845 3.097413 3.391479 4.071986 2.906728 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.906728 3.830522 3.097413 3.097413 0.000000 11 H 3.097413 4.071985 2.906727 3.391479 1.070000 12 H 3.830522 4.654030 4.071985 4.071986 1.070000 13 H 3.097413 4.071986 3.391479 2.906728 1.070000 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.397442 2 6 0 0.000000 1.678200 -0.195892 3 1 0 -0.873652 2.182603 0.160775 4 1 0 0.873652 2.182603 0.160775 5 1 0 0.000000 1.678200 -1.265892 6 6 0 1.453364 -0.839100 -0.195892 7 1 0 2.327015 -0.334697 0.160775 8 1 0 1.453364 -1.847906 0.160775 9 1 0 1.453364 -0.839100 -1.265892 10 6 0 -1.453364 -0.839100 -0.195892 11 1 0 -1.453364 -1.847906 0.160775 12 1 0 -2.327015 -0.334697 0.160775 13 1 0 -1.453364 -0.839100 -1.265892 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0893301 6.0893301 3.5260899 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 188.1663108681 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= 5.98D-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) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (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 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) = -517.671464266 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0042 ********************************************************************** 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 (E) (E) (A1) (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) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (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 -- -89.16075 -10.41278 -10.41278 -10.41277 -8.22111 Alpha occ. eigenvalues -- -6.18414 -6.18414 -6.17655 -1.07912 -0.93500 Alpha occ. eigenvalues -- -0.93500 -0.81345 -0.67244 -0.67244 -0.67201 Alpha occ. eigenvalues -- -0.62486 -0.62486 -0.61194 -0.59725 -0.59725 Alpha occ. eigenvalues -- -0.48812 Alpha virt. eigenvalues -- -0.15017 -0.15017 -0.14215 -0.10110 -0.05647 Alpha virt. eigenvalues -- -0.05647 -0.04368 -0.02201 -0.02201 -0.00351 Alpha virt. eigenvalues -- -0.00351 0.01680 0.16892 0.17857 0.17857 Alpha virt. eigenvalues -- 0.22424 0.23152 0.23152 0.37756 0.40823 Alpha virt. eigenvalues -- 0.40823 0.42744 0.48402 0.48402 0.55918 Alpha virt. eigenvalues -- 0.58586 0.60125 0.60125 0.66350 0.66350 Alpha virt. eigenvalues -- 0.66481 0.68319 0.70935 0.70935 0.72731 Alpha virt. eigenvalues -- 0.72731 0.74413 0.82731 0.82731 1.06466 Alpha virt. eigenvalues -- 1.08236 1.08236 1.20148 1.24192 1.24192 Alpha virt. eigenvalues -- 1.33571 1.33571 1.43266 1.77280 1.83658 Alpha virt. eigenvalues -- 1.83658 1.83708 1.86617 1.86617 1.86868 Alpha virt. eigenvalues -- 1.90949 1.90949 1.94004 1.94025 1.94025 Alpha virt. eigenvalues -- 2.14739 2.15757 2.15757 2.15802 2.18278 Alpha virt. eigenvalues -- 2.18278 2.42641 2.46997 2.46997 2.63460 Alpha virt. eigenvalues -- 2.63460 2.66764 2.67774 2.67895 2.67895 Alpha virt. eigenvalues -- 3.00181 3.04752 3.04752 3.23702 3.24711 Alpha virt. eigenvalues -- 3.24711 3.26171 3.26171 3.26331 3.71347 Alpha virt. eigenvalues -- 4.18695 4.23568 4.23568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.959833 0.261882 -0.028457 -0.028457 -0.038585 0.261882 2 C 0.261882 5.142912 0.386607 0.386607 0.376295 -0.028369 3 H -0.028457 0.386607 0.450687 -0.013465 -0.020657 0.001972 4 H -0.028457 0.386607 -0.013465 0.450687 -0.020657 -0.000477 5 H -0.038585 0.376295 -0.020657 -0.020657 0.504022 -0.003578 6 C 0.261882 -0.028369 0.001972 -0.000477 -0.003578 5.142912 7 H -0.028457 -0.000477 0.000019 0.001398 -0.000382 0.386607 8 H -0.028457 0.001972 -0.000041 0.000019 -0.000046 0.386607 9 H -0.038585 -0.003578 -0.000046 -0.000382 0.003426 0.376295 10 C 0.261882 -0.028369 -0.000477 0.001972 -0.003578 -0.028369 11 H -0.028457 0.001972 0.000019 -0.000041 -0.000046 -0.000477 12 H -0.028457 -0.000477 0.001398 0.000019 -0.000382 0.001972 13 H -0.038585 -0.003578 -0.000382 -0.000046 0.003426 -0.003578 7 8 9 10 11 12 1 S -0.028457 -0.028457 -0.038585 0.261882 -0.028457 -0.028457 2 C -0.000477 0.001972 -0.003578 -0.028369 0.001972 -0.000477 3 H 0.000019 -0.000041 -0.000046 -0.000477 0.000019 0.001398 4 H 0.001398 0.000019 -0.000382 0.001972 -0.000041 0.000019 5 H -0.000382 -0.000046 0.003426 -0.003578 -0.000046 -0.000382 6 C 0.386607 0.386607 0.376295 -0.028369 -0.000477 0.001972 7 H 0.450687 -0.013465 -0.020657 0.001972 0.000019 -0.000041 8 H -0.013465 0.450687 -0.020657 -0.000477 0.001398 0.000019 9 H -0.020657 -0.020657 0.504022 -0.003578 -0.000382 -0.000046 10 C 0.001972 -0.000477 -0.003578 5.142912 0.386607 0.386607 11 H 0.000019 0.001398 -0.000382 0.386607 0.450687 -0.013465 12 H -0.000041 0.000019 -0.000046 0.386607 -0.013465 0.450687 13 H -0.000046 -0.000382 0.003426 0.376295 -0.020657 -0.020657 13 1 S -0.038585 2 C -0.003578 3 H -0.000382 4 H -0.000046 5 H 0.003426 6 C -0.003578 7 H -0.000046 8 H -0.000382 9 H 0.003426 10 C 0.376295 11 H -0.020657 12 H -0.020657 13 H 0.504022 Mulliken charges: 1 1 S 0.541021 2 C -0.493397 3 H 0.222823 4 H 0.222823 5 H 0.200744 6 C -0.493397 7 H 0.222823 8 H 0.222823 9 H 0.200744 10 C -0.493397 11 H 0.222823 12 H 0.222823 13 H 0.200744 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.541021 2 C 0.152993 6 C 0.152993 10 C 0.152993 Electronic spatial extent (au): = 414.6679 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.0387 Tot= 1.0387 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8651 YY= -21.8651 ZZ= -31.3564 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1638 YY= 3.1638 ZZ= -6.3275 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.0309 ZZZ= -5.5094 XYY= 0.0000 XXY= -4.0309 XXZ= 0.9964 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9964 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.6705 YYYY= -194.6705 ZZZZ= -65.6326 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.3573 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.8902 XXZZ= -49.0152 YYZZ= -49.0152 XXYZ= 2.3573 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.881663108681D+02 E-N=-1.588157558955D+03 KE= 5.154979434437D+02 Symmetry A' KE= 4.362526016270D+02 Symmetry A" KE= 7.924534181665D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.057558089 2 6 0.000000000 -0.005295315 0.019307412 3 1 0.013144946 0.003783863 -0.008548164 4 1 -0.013144946 0.003783863 -0.008548164 5 1 0.000000000 0.003484389 0.016974946 6 6 0.004585878 0.002647658 0.019307412 7 1 -0.009849394 0.009491926 -0.008548164 8 1 0.003295552 -0.013275788 -0.008548164 9 1 -0.003017570 -0.001742195 0.016974946 10 6 -0.004585878 0.002647658 0.019307412 11 1 -0.003295552 -0.013275788 -0.008548164 12 1 0.009849394 0.009491926 -0.008548164 13 1 0.003017570 -0.001742195 0.016974946 ------------------------------------------------------------------- Cartesian Forces: Max 0.057558089 RMS 0.013375564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016974946 RMS 0.008530238 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 --- 0.00635 0.00635 0.00635 0.03071 0.07464 Eigenvalues --- 0.07464 0.07464 0.07464 0.07464 0.07464 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16229 Eigenvalues --- 0.16229 0.27758 0.27758 0.27758 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-1.91341112D-02 EMin= 6.34861500D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04506477 RMS(Int)= 0.00473408 Iteration 2 RMS(Cart)= 0.00762378 RMS(Int)= 0.00260597 Iteration 3 RMS(Cart)= 0.00001137 RMS(Int)= 0.00260592 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00260592 ClnCor: largest displacement from symmetrization is 4.06D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36371 0.01182 0.00000 0.03985 0.03985 3.40356 R2 3.36371 0.01182 0.00000 0.03985 0.03985 3.40356 R3 3.36371 0.01182 0.00000 0.03985 0.03985 3.40356 R4 2.02201 0.01537 0.00000 0.03926 0.03926 2.06126 R5 2.02201 0.01537 0.00000 0.03926 0.03926 2.06126 R6 2.02201 0.01697 0.00000 0.04337 0.04337 2.06537 R7 2.02201 0.01537 0.00000 0.03926 0.03926 2.06126 R8 2.02201 0.01537 0.00000 0.03926 0.03926 2.06126 R9 2.02201 0.01697 0.00000 0.04337 0.04337 2.06537 R10 2.02201 0.01537 0.00000 0.03926 0.03926 2.06126 R11 2.02201 0.01537 0.00000 0.03926 0.03926 2.06126 R12 2.02201 0.01697 0.00000 0.04337 0.04337 2.06537 A1 1.91063 -0.00361 0.00000 -0.07252 -0.08198 1.82865 A2 1.91063 -0.00361 0.00000 -0.07252 -0.08198 1.82865 A3 1.91063 -0.00361 0.00000 -0.07252 -0.08198 1.82865 A4 1.91063 -0.00712 0.00000 -0.04354 -0.04416 1.86647 A5 1.91063 -0.00712 0.00000 -0.04354 -0.04416 1.86647 A6 1.91063 0.00832 0.00000 0.05403 0.05440 1.96503 A7 1.91063 0.00338 0.00000 0.00366 0.00176 1.91239 A8 1.91063 0.00127 0.00000 0.01470 0.01507 1.92571 A9 1.91063 0.00127 0.00000 0.01470 0.01507 1.92571 A10 1.91063 -0.00712 0.00000 -0.04354 -0.04416 1.86647 A11 1.91063 -0.00712 0.00000 -0.04354 -0.04416 1.86647 A12 1.91063 0.00832 0.00000 0.05403 0.05440 1.96503 A13 1.91063 0.00338 0.00000 0.00366 0.00176 1.91239 A14 1.91063 0.00127 0.00000 0.01470 0.01507 1.92571 A15 1.91063 0.00127 0.00000 0.01470 0.01507 1.92571 A16 1.91063 -0.00712 0.00000 -0.04354 -0.04416 1.86647 A17 1.91063 -0.00712 0.00000 -0.04354 -0.04416 1.86647 A18 1.91063 0.00832 0.00000 0.05403 0.05440 1.96503 A19 1.91063 0.00338 0.00000 0.00366 0.00176 1.91239 A20 1.91063 0.00127 0.00000 0.01470 0.01507 1.92571 A21 1.91063 0.00127 0.00000 0.01470 0.01507 1.92571 D1 3.14159 -0.00214 0.00000 -0.06440 -0.06367 3.07792 D2 -1.04720 -0.00672 0.00000 -0.11324 -0.11057 -1.15776 D3 1.04720 -0.00443 0.00000 -0.08882 -0.08712 0.96008 D4 1.04720 0.00672 0.00000 0.11324 0.11057 1.15776 D5 -3.14159 0.00214 0.00000 0.06440 0.06367 -3.07792 D6 -1.04720 0.00443 0.00000 0.08882 0.08712 -0.96008 D7 1.04720 0.00672 0.00000 0.11324 0.11057 1.15776 D8 -3.14159 0.00214 0.00000 0.06440 0.06367 -3.07792 D9 -1.04720 0.00443 0.00000 0.08882 0.08712 -0.96008 D10 3.14159 -0.00214 0.00000 -0.06440 -0.06367 3.07792 D11 -1.04720 -0.00672 0.00000 -0.11324 -0.11057 -1.15776 D12 1.04720 -0.00443 0.00000 -0.08882 -0.08712 0.96008 D13 3.14159 -0.00214 0.00000 -0.06440 -0.06367 3.07792 D14 -1.04720 -0.00672 0.00000 -0.11324 -0.11057 -1.15776 D15 1.04720 -0.00443 0.00000 -0.08882 -0.08712 0.96008 D16 1.04720 0.00672 0.00000 0.11324 0.11057 1.15776 D17 -3.14159 0.00214 0.00000 0.06440 0.06367 -3.07792 D18 -1.04720 0.00443 0.00000 0.08882 0.08712 -0.96008 Item Value Threshold Converged? Maximum Force 0.016975 0.000450 NO RMS Force 0.008530 0.000300 NO Maximum Displacement 0.234706 0.001800 NO RMS Displacement 0.050497 0.001200 NO Predicted change in Energy=-1.093016D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.521643 2 6 0 0.000000 1.647450 0.206244 3 1 0 0.891166 2.157522 -0.161772 4 1 0 -0.891166 2.157522 -0.161772 5 1 0 0.000000 1.623622 1.298933 6 6 0 -1.426733 -0.823725 0.206244 7 1 0 -2.314052 -0.306989 -0.161772 8 1 0 -1.422886 -1.850533 -0.161772 9 1 0 -1.406098 -0.811811 1.298933 10 6 0 1.426733 -0.823725 0.206244 11 1 0 1.422886 -1.850533 -0.161772 12 1 0 2.314052 -0.306989 -0.161772 13 1 0 1.406098 -0.811811 1.298933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.801086 0.000000 3 H 2.361903 1.090773 0.000000 4 H 2.361903 1.090773 1.782331 0.000000 5 H 2.439394 1.092948 1.792452 1.792452 0.000000 6 C 1.801086 2.853467 3.794196 3.051246 3.036288 7 H 2.361903 3.051246 4.043171 2.845772 3.348993 8 H 2.361903 3.794196 4.628103 4.043171 4.028401 9 H 2.439394 3.036288 4.028401 3.348993 2.812196 10 C 1.801086 2.853467 3.051246 3.794196 3.036288 11 H 2.361903 3.794196 4.043171 4.628103 4.028401 12 H 2.361903 3.051246 2.845772 4.043171 3.348993 13 H 2.439394 3.036288 3.348993 4.028401 2.812196 6 7 8 9 10 6 C 0.000000 7 H 1.090773 0.000000 8 H 1.090773 1.782331 0.000000 9 H 1.092948 1.792452 1.792452 0.000000 10 C 2.853467 3.794196 3.051246 3.036288 0.000000 11 H 3.051246 4.043171 2.845772 3.348993 1.090773 12 H 3.794196 4.628103 4.043171 4.028401 1.090773 13 H 3.036288 4.028401 3.348993 2.812196 1.092948 11 12 13 11 H 0.000000 12 H 1.782331 0.000000 13 H 1.792452 1.792452 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.481928 2 6 0 0.000000 1.647450 -0.245959 3 1 0 -0.891166 2.157522 0.122058 4 1 0 0.891166 2.157522 0.122058 5 1 0 0.000000 1.623622 -1.338647 6 6 0 1.426733 -0.823725 -0.245959 7 1 0 2.314052 -0.306989 0.122058 8 1 0 1.422886 -1.850533 0.122058 9 1 0 1.406098 -0.811811 -1.338647 10 6 0 -1.426733 -0.823725 -0.245959 11 1 0 -1.422886 -1.850533 0.122058 12 1 0 -2.314052 -0.306989 0.122058 13 1 0 -1.406098 -0.811811 -1.338647 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9957938 5.9957938 3.6455791 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 186.9348800614 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= 4.80D-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\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[S(CH3)3]+_opt_dgp12.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) = -517.682326169 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.010171907 2 6 0.000000000 0.005222537 0.005640788 3 1 0.000129015 0.000937203 -0.000814743 4 1 -0.000129015 0.000937203 -0.000814743 5 1 0.000000000 -0.002082120 -0.000620667 6 6 -0.004522849 -0.002611268 0.005640788 7 1 -0.000876149 -0.000356871 -0.000814743 8 1 -0.000747134 -0.000580332 -0.000814743 9 1 0.001803169 0.001041060 -0.000620667 10 6 0.004522849 -0.002611268 0.005640788 11 1 0.000747134 -0.000580332 -0.000814743 12 1 0.000876149 -0.000356871 -0.000814743 13 1 -0.001803169 0.001041060 -0.000620667 ------------------------------------------------------------------- Cartesian Forces: Max 0.010171907 RMS 0.002793133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005957333 RMS 0.001873501 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= -1.09D-02 DEPred=-1.09D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 5.0454D-01 1.3582D+00 Trust test= 9.94D-01 RLast= 4.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.04172 0.07224 Eigenvalues --- 0.07224 0.07224 0.07906 0.07906 0.07972 Eigenvalues --- 0.14276 0.14276 0.15816 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17985 0.25673 0.27758 0.27758 0.37019 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38501 RFO step: Lambda=-1.08193322D-03 EMin= 6.34861500D-03 Quartic linear search produced a step of 0.10758. Iteration 1 RMS(Cart)= 0.02891996 RMS(Int)= 0.00087486 Iteration 2 RMS(Cart)= 0.00110931 RMS(Int)= 0.00055083 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00055083 ClnCor: largest displacement from symmetrization is 3.09D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40356 0.00596 0.00429 0.02104 0.02533 3.42889 R2 3.40356 0.00596 0.00429 0.02104 0.02533 3.42889 R3 3.40356 0.00596 0.00429 0.02104 0.02533 3.42889 R4 2.06126 0.00082 0.00422 0.00006 0.00429 2.06555 R5 2.06126 0.00082 0.00422 0.00006 0.00429 2.06555 R6 2.06537 -0.00058 0.00467 -0.00429 0.00038 2.06575 R7 2.06126 0.00082 0.00422 0.00006 0.00429 2.06555 R8 2.06126 0.00082 0.00422 0.00006 0.00429 2.06555 R9 2.06537 -0.00058 0.00467 -0.00429 0.00038 2.06575 R10 2.06126 0.00082 0.00422 0.00006 0.00429 2.06555 R11 2.06126 0.00082 0.00422 0.00006 0.00429 2.06555 R12 2.06537 -0.00058 0.00467 -0.00429 0.00038 2.06575 A1 1.82865 -0.00109 -0.00882 -0.01770 -0.02854 1.80011 A2 1.82865 -0.00109 -0.00882 -0.01770 -0.02854 1.80011 A3 1.82865 -0.00109 -0.00882 -0.01770 -0.02854 1.80011 A4 1.86647 0.00088 -0.00475 0.00897 0.00416 1.87062 A5 1.86647 0.00088 -0.00475 0.00897 0.00416 1.87062 A6 1.96503 -0.00321 0.00585 -0.02558 -0.01968 1.94535 A7 1.91239 -0.00085 0.00019 -0.00597 -0.00599 1.90640 A8 1.92571 0.00114 0.00162 0.00687 0.00854 1.93425 A9 1.92571 0.00114 0.00162 0.00687 0.00854 1.93425 A10 1.86647 0.00088 -0.00475 0.00897 0.00416 1.87062 A11 1.86647 0.00088 -0.00475 0.00897 0.00416 1.87062 A12 1.96503 -0.00321 0.00585 -0.02558 -0.01968 1.94535 A13 1.91239 -0.00085 0.00019 -0.00597 -0.00599 1.90640 A14 1.92571 0.00114 0.00162 0.00687 0.00854 1.93425 A15 1.92571 0.00114 0.00162 0.00687 0.00854 1.93425 A16 1.86647 0.00088 -0.00475 0.00897 0.00416 1.87062 A17 1.86647 0.00088 -0.00475 0.00897 0.00416 1.87062 A18 1.96503 -0.00321 0.00585 -0.02558 -0.01968 1.94535 A19 1.91239 -0.00085 0.00019 -0.00597 -0.00599 1.90640 A20 1.92571 0.00114 0.00162 0.00687 0.00854 1.93425 A21 1.92571 0.00114 0.00162 0.00687 0.00854 1.93425 D1 3.07792 -0.00096 -0.00685 -0.01744 -0.02400 3.05392 D2 -1.15776 -0.00107 -0.01190 -0.01538 -0.02677 -1.18453 D3 0.96008 -0.00101 -0.00937 -0.01641 -0.02538 0.93470 D4 1.15776 0.00107 0.01190 0.01538 0.02677 1.18453 D5 -3.07792 0.00096 0.00685 0.01744 0.02400 -3.05392 D6 -0.96008 0.00101 0.00937 0.01641 0.02538 -0.93470 D7 1.15776 0.00107 0.01190 0.01538 0.02677 1.18453 D8 -3.07792 0.00096 0.00685 0.01744 0.02400 -3.05392 D9 -0.96008 0.00101 0.00937 0.01641 0.02538 -0.93470 D10 3.07792 -0.00096 -0.00685 -0.01744 -0.02400 3.05392 D11 -1.15776 -0.00107 -0.01190 -0.01538 -0.02677 -1.18453 D12 0.96008 -0.00101 -0.00937 -0.01641 -0.02538 0.93470 D13 3.07792 -0.00096 -0.00685 -0.01744 -0.02400 3.05392 D14 -1.15776 -0.00107 -0.01190 -0.01538 -0.02677 -1.18453 D15 0.96008 -0.00101 -0.00937 -0.01641 -0.02538 0.93470 D16 1.15776 0.00107 0.01190 0.01538 0.02677 1.18453 D17 -3.07792 0.00096 0.00685 0.01744 0.02400 -3.05392 D18 -0.96008 0.00101 0.00937 0.01641 0.02538 -0.93470 Item Value Threshold Converged? Maximum Force 0.005957 0.000450 NO RMS Force 0.001874 0.000300 NO Maximum Displacement 0.102704 0.001800 NO RMS Displacement 0.029517 0.001200 NO Predicted change in Energy=-6.741616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.569535 2 6 0 0.000000 1.641290 0.204115 3 1 0 0.891129 2.165442 -0.150702 4 1 0 -0.891129 2.165442 -0.150702 5 1 0 0.000000 1.569274 1.294887 6 6 0 -1.421399 -0.820645 0.204115 7 1 0 -2.320892 -0.310981 -0.150702 8 1 0 -1.429763 -1.854461 -0.150702 9 1 0 -1.359031 -0.784637 1.294887 10 6 0 1.421399 -0.820645 0.204115 11 1 0 1.429763 -1.854461 -0.150702 12 1 0 2.320892 -0.310981 -0.150702 13 1 0 1.359031 -0.784637 1.294887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.814488 0.000000 3 H 2.378796 1.093042 0.000000 4 H 2.378796 1.093042 1.782258 0.000000 5 H 2.436943 1.093148 1.799794 1.799794 0.000000 6 C 1.814488 2.842797 3.793467 3.053489 2.986950 7 H 2.378796 3.053489 4.055829 2.859526 3.318377 8 H 2.378796 3.793467 4.641784 4.055829 3.981948 9 H 2.436943 2.986950 3.981948 3.318377 2.718062 10 C 1.814488 2.842797 3.053489 3.793467 2.986950 11 H 2.378796 3.793467 4.055829 4.641784 3.981948 12 H 2.378796 3.053489 2.859526 4.055829 3.318377 13 H 2.436943 2.986950 3.318377 3.981948 2.718062 6 7 8 9 10 6 C 0.000000 7 H 1.093042 0.000000 8 H 1.093042 1.782258 0.000000 9 H 1.093148 1.799794 1.799794 0.000000 10 C 2.842797 3.793467 3.053489 2.986950 0.000000 11 H 3.053489 4.055829 2.859526 3.318377 1.093042 12 H 3.793467 4.641784 4.055829 3.981948 1.093042 13 H 2.986950 3.981948 3.318377 2.718062 1.093148 11 12 13 11 H 0.000000 12 H 1.782258 0.000000 13 H 1.799794 1.799794 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.512371 2 6 0 0.000000 1.641290 -0.261279 3 1 0 -0.891129 2.165442 0.093538 4 1 0 0.891129 2.165442 0.093538 5 1 0 0.000000 1.569274 -1.352051 6 6 0 1.421399 -0.820645 -0.261279 7 1 0 2.320892 -0.310981 0.093538 8 1 0 1.429763 -1.854461 0.093538 9 1 0 1.359031 -0.784637 -1.352051 10 6 0 -1.421399 -0.820645 -0.261279 11 1 0 -1.429763 -1.854461 0.093538 12 1 0 -2.320892 -0.310981 0.093538 13 1 0 -1.359031 -0.784637 -1.352051 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9409888 5.9409888 3.6733313 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 186.3291242926 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= 4.67D-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\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[S(CH3)3]+_opt_dgp12.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) = -517.683154141 A.U. after 10 cycles NFock= 10 Conv=0.78D-09 -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 16 0.000000000 0.000000000 -0.001601560 2 6 0.000000000 0.003734025 0.001214344 3 1 -0.000722369 -0.000298626 0.000221361 4 1 0.000722369 -0.000298626 0.000221361 5 1 0.000000000 -0.000990802 -0.001123212 6 6 -0.003233761 -0.001867013 0.001214344 7 1 0.000619803 -0.000476277 0.000221361 8 1 -0.000102567 0.000774903 0.000221361 9 1 0.000858060 0.000495401 -0.001123212 10 6 0.003233761 -0.001867013 0.001214344 11 1 0.000102567 0.000774903 0.000221361 12 1 -0.000619803 -0.000476277 0.000221361 13 1 -0.000858060 0.000495401 -0.001123212 ------------------------------------------------------------------- Cartesian Forces: Max 0.003734025 RMS 0.001235247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002168752 RMS 0.000802346 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= -8.28D-04 DEPred=-6.74D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 8.4853D-01 4.0149D-01 Trust test= 1.23D+00 RLast= 1.34D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.04279 0.07336 Eigenvalues --- 0.07336 0.07336 0.07894 0.07894 0.08125 Eigenvalues --- 0.13716 0.13716 0.14643 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16760 0.23608 0.27758 0.27758 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37268 0.40318 RFO step: Lambda=-9.25844637D-05 EMin= 6.34861500D-03 Quartic linear search produced a step of 0.32988. Iteration 1 RMS(Cart)= 0.01108175 RMS(Int)= 0.00014852 Iteration 2 RMS(Cart)= 0.00011563 RMS(Int)= 0.00010228 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010228 ClnCor: largest displacement from symmetrization is 1.17D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42889 0.00217 0.00835 0.00414 0.01249 3.44138 R2 3.42889 0.00217 0.00835 0.00414 0.01249 3.44138 R3 3.42889 0.00217 0.00835 0.00414 0.01249 3.44138 R4 2.06555 -0.00080 0.00141 -0.00294 -0.00152 2.06403 R5 2.06555 -0.00080 0.00141 -0.00294 -0.00152 2.06403 R6 2.06575 -0.00106 0.00012 -0.00264 -0.00251 2.06324 R7 2.06555 -0.00080 0.00141 -0.00294 -0.00152 2.06403 R8 2.06555 -0.00080 0.00141 -0.00294 -0.00152 2.06403 R9 2.06575 -0.00106 0.00012 -0.00264 -0.00251 2.06324 R10 2.06555 -0.00080 0.00141 -0.00294 -0.00152 2.06403 R11 2.06555 -0.00080 0.00141 -0.00294 -0.00152 2.06403 R12 2.06575 -0.00106 0.00012 -0.00264 -0.00251 2.06324 A1 1.80011 -0.00012 -0.00942 0.00269 -0.00710 1.79301 A2 1.80011 -0.00012 -0.00942 0.00269 -0.00710 1.79301 A3 1.80011 -0.00012 -0.00942 0.00269 -0.00710 1.79301 A4 1.87062 0.00037 0.00137 0.00104 0.00241 1.87303 A5 1.87062 0.00037 0.00137 0.00104 0.00241 1.87303 A6 1.94535 -0.00169 -0.00649 -0.00752 -0.01401 1.93133 A7 1.90640 -0.00007 -0.00197 0.00279 0.00080 1.90721 A8 1.93425 0.00051 0.00282 0.00138 0.00420 1.93844 A9 1.93425 0.00051 0.00282 0.00138 0.00420 1.93844 A10 1.87062 0.00037 0.00137 0.00104 0.00241 1.87303 A11 1.87062 0.00037 0.00137 0.00104 0.00241 1.87303 A12 1.94535 -0.00169 -0.00649 -0.00752 -0.01401 1.93133 A13 1.90640 -0.00007 -0.00197 0.00279 0.00080 1.90721 A14 1.93425 0.00051 0.00282 0.00138 0.00420 1.93844 A15 1.93425 0.00051 0.00282 0.00138 0.00420 1.93844 A16 1.87062 0.00037 0.00137 0.00104 0.00241 1.87303 A17 1.87062 0.00037 0.00137 0.00104 0.00241 1.87303 A18 1.94535 -0.00169 -0.00649 -0.00752 -0.01401 1.93133 A19 1.90640 -0.00007 -0.00197 0.00279 0.00080 1.90721 A20 1.93425 0.00051 0.00282 0.00138 0.00420 1.93844 A21 1.93425 0.00051 0.00282 0.00138 0.00420 1.93844 D1 3.05392 -0.00025 -0.00792 0.00015 -0.00769 3.04623 D2 -1.18453 0.00004 -0.00883 0.00445 -0.00430 -1.18884 D3 0.93470 -0.00010 -0.00837 0.00230 -0.00600 0.92870 D4 1.18453 -0.00004 0.00883 -0.00445 0.00430 1.18884 D5 -3.05392 0.00025 0.00792 -0.00015 0.00769 -3.04623 D6 -0.93470 0.00010 0.00837 -0.00230 0.00600 -0.92870 D7 1.18453 -0.00004 0.00883 -0.00445 0.00430 1.18884 D8 -3.05392 0.00025 0.00792 -0.00015 0.00769 -3.04623 D9 -0.93470 0.00010 0.00837 -0.00230 0.00600 -0.92870 D10 3.05392 -0.00025 -0.00792 0.00015 -0.00769 3.04623 D11 -1.18453 0.00004 -0.00883 0.00445 -0.00430 -1.18884 D12 0.93470 -0.00010 -0.00837 0.00230 -0.00600 0.92870 D13 3.05392 -0.00025 -0.00792 0.00015 -0.00769 3.04623 D14 -1.18453 0.00004 -0.00883 0.00445 -0.00430 -1.18884 D15 0.93470 -0.00010 -0.00837 0.00230 -0.00600 0.92870 D16 1.18453 -0.00004 0.00883 -0.00445 0.00430 1.18884 D17 -3.05392 0.00025 0.00792 -0.00015 0.00769 -3.04623 D18 -0.93470 0.00010 0.00837 -0.00230 0.00600 -0.92870 Item Value Threshold Converged? Maximum Force 0.002169 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.038397 0.001800 NO RMS Displacement 0.011110 0.001200 NO Predicted change in Energy=-1.024555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.583348 2 6 0 0.000000 1.642620 0.202912 3 1 0 0.890725 2.169927 -0.145707 4 1 0 -0.890725 2.169927 -0.145707 5 1 0 0.000000 1.548955 1.290704 6 6 0 -1.422551 -0.821310 0.202912 7 1 0 -2.324574 -0.313572 -0.145707 8 1 0 -1.433849 -1.856354 -0.145707 9 1 0 -1.341434 -0.774477 1.290704 10 6 0 1.422551 -0.821310 0.202912 11 1 0 1.433849 -1.856354 -0.145707 12 1 0 2.324574 -0.313572 -0.145707 13 1 0 1.341434 -0.774477 1.290704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.821100 0.000000 3 H 2.386106 1.092236 0.000000 4 H 2.386106 1.092236 1.781451 0.000000 5 H 2.431322 1.091817 1.800631 1.800631 0.000000 6 C 1.821100 2.845102 3.797404 3.058083 2.970707 7 H 2.386106 3.058083 4.062748 2.867698 3.306952 8 H 2.386106 3.797404 4.649149 4.062748 3.964256 9 H 2.431322 2.970707 3.964256 3.306952 2.682868 10 C 1.821100 2.845102 3.058083 3.797404 2.970707 11 H 2.386106 3.797404 4.062748 4.649149 3.964256 12 H 2.386106 3.058083 2.867698 4.062748 3.306952 13 H 2.431322 2.970707 3.306952 3.964256 2.682868 6 7 8 9 10 6 C 0.000000 7 H 1.092236 0.000000 8 H 1.092236 1.781451 0.000000 9 H 1.091817 1.800631 1.800631 0.000000 10 C 2.845102 3.797404 3.058083 2.970707 0.000000 11 H 3.058083 4.062748 2.867698 3.306952 1.092236 12 H 3.797404 4.649149 4.062748 3.964256 1.092236 13 H 2.970707 3.964256 3.306952 2.682868 1.091817 11 12 13 11 H 0.000000 12 H 1.781451 0.000000 13 H 1.800631 1.800631 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.520946 2 6 0 0.000000 1.642620 -0.265314 3 1 0 -0.890725 2.169927 0.083305 4 1 0 0.890725 2.169927 0.083305 5 1 0 0.000000 1.548955 -1.353106 6 6 0 1.422551 -0.821310 -0.265314 7 1 0 2.324574 -0.313572 0.083305 8 1 0 1.433849 -1.856354 0.083305 9 1 0 1.341434 -0.774477 -1.353106 10 6 0 -1.422551 -0.821310 -0.265314 11 1 0 -1.433849 -1.856354 0.083305 12 1 0 -2.324574 -0.313572 0.083305 13 1 0 -1.341434 -0.774477 -1.353106 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9137965 5.9137965 3.6712251 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 186.0209845033 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= 4.71D-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\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[S(CH3)3]+_opt_dgp12.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) = -517.683267470 A.U. after 9 cycles NFock= 9 Conv=0.53D-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 16 0.000000000 0.000000000 -0.000280742 2 6 0.000000000 0.001105223 0.000083956 3 1 -0.000227557 -0.000324078 0.000146026 4 1 0.000227557 -0.000324078 0.000146026 5 1 0.000000000 -0.000084117 -0.000282427 6 6 -0.000957152 -0.000552612 0.000083956 7 1 0.000394438 -0.000035031 0.000146026 8 1 0.000166882 0.000359109 0.000146026 9 1 0.000072848 0.000042059 -0.000282427 10 6 0.000957152 -0.000552612 0.000083956 11 1 -0.000166882 0.000359109 0.000146026 12 1 -0.000394438 -0.000035031 0.000146026 13 1 -0.000072848 0.000042059 -0.000282427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105223 RMS 0.000361402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388640 RMS 0.000193771 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= -1.13D-04 DEPred=-1.02D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-02 DXNew= 8.4853D-01 1.3637D-01 Trust test= 1.11D+00 RLast= 4.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.04305 0.07426 Eigenvalues --- 0.07426 0.07426 0.07883 0.07883 0.07976 Eigenvalues --- 0.13479 0.13584 0.13584 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17712 0.22757 0.27758 0.27758 0.37117 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.99367713D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13912 -0.13912 Iteration 1 RMS(Cart)= 0.00085794 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000240 ClnCor: largest displacement from symmetrization is 3.69D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44138 0.00038 0.00174 0.00055 0.00229 3.44367 R2 3.44138 0.00038 0.00174 0.00055 0.00229 3.44367 R3 3.44138 0.00038 0.00174 0.00055 0.00229 3.44367 R4 2.06403 -0.00039 -0.00021 -0.00088 -0.00109 2.06293 R5 2.06403 -0.00039 -0.00021 -0.00088 -0.00109 2.06293 R6 2.06324 -0.00027 -0.00035 -0.00048 -0.00083 2.06241 R7 2.06403 -0.00039 -0.00021 -0.00088 -0.00109 2.06293 R8 2.06403 -0.00039 -0.00021 -0.00088 -0.00109 2.06293 R9 2.06324 -0.00027 -0.00035 -0.00048 -0.00083 2.06241 R10 2.06403 -0.00039 -0.00021 -0.00088 -0.00109 2.06293 R11 2.06403 -0.00039 -0.00021 -0.00088 -0.00109 2.06293 R12 2.06324 -0.00027 -0.00035 -0.00048 -0.00083 2.06241 A1 1.79301 0.00003 -0.00099 0.00081 -0.00019 1.79282 A2 1.79301 0.00003 -0.00099 0.00081 -0.00019 1.79282 A3 1.79301 0.00003 -0.00099 0.00081 -0.00019 1.79282 A4 1.87303 -0.00011 0.00034 -0.00098 -0.00064 1.87239 A5 1.87303 -0.00011 0.00034 -0.00098 -0.00064 1.87239 A6 1.93133 -0.00014 -0.00195 0.00012 -0.00183 1.92950 A7 1.90721 0.00020 0.00011 0.00184 0.00195 1.90916 A8 1.93844 0.00008 0.00058 -0.00002 0.00056 1.93900 A9 1.93844 0.00008 0.00058 -0.00002 0.00056 1.93900 A10 1.87303 -0.00011 0.00034 -0.00098 -0.00064 1.87239 A11 1.87303 -0.00011 0.00034 -0.00098 -0.00064 1.87239 A12 1.93133 -0.00014 -0.00195 0.00012 -0.00183 1.92950 A13 1.90721 0.00020 0.00011 0.00184 0.00195 1.90916 A14 1.93844 0.00008 0.00058 -0.00002 0.00056 1.93900 A15 1.93844 0.00008 0.00058 -0.00002 0.00056 1.93900 A16 1.87303 -0.00011 0.00034 -0.00098 -0.00064 1.87239 A17 1.87303 -0.00011 0.00034 -0.00098 -0.00064 1.87239 A18 1.93133 -0.00014 -0.00195 0.00012 -0.00183 1.92950 A19 1.90721 0.00020 0.00011 0.00184 0.00195 1.90916 A20 1.93844 0.00008 0.00058 -0.00002 0.00056 1.93900 A21 1.93844 0.00008 0.00058 -0.00002 0.00056 1.93900 D1 3.04623 -0.00004 -0.00107 0.00010 -0.00097 3.04526 D2 -1.18884 0.00008 -0.00060 0.00125 0.00065 -1.18818 D3 0.92870 0.00002 -0.00083 0.00068 -0.00016 0.92854 D4 1.18884 -0.00008 0.00060 -0.00125 -0.00065 1.18818 D5 -3.04623 0.00004 0.00107 -0.00010 0.00097 -3.04526 D6 -0.92870 -0.00002 0.00083 -0.00068 0.00016 -0.92854 D7 1.18884 -0.00008 0.00060 -0.00125 -0.00065 1.18818 D8 -3.04623 0.00004 0.00107 -0.00010 0.00097 -3.04526 D9 -0.92870 -0.00002 0.00083 -0.00068 0.00016 -0.92854 D10 3.04623 -0.00004 -0.00107 0.00010 -0.00097 3.04526 D11 -1.18884 0.00008 -0.00060 0.00125 0.00065 -1.18818 D12 0.92870 0.00002 -0.00083 0.00068 -0.00016 0.92854 D13 3.04623 -0.00004 -0.00107 0.00010 -0.00097 3.04526 D14 -1.18884 0.00008 -0.00060 0.00125 0.00065 -1.18818 D15 0.92870 0.00002 -0.00083 0.00068 -0.00016 0.92854 D16 1.18884 -0.00008 0.00060 -0.00125 -0.00065 1.18818 D17 -3.04623 0.00004 0.00107 -0.00010 0.00097 -3.04526 D18 -0.92870 -0.00002 0.00083 -0.00068 0.00016 -0.92854 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000194 0.000300 YES Maximum Displacement 0.002191 0.001800 NO RMS Displacement 0.000858 0.001200 YES Predicted change in Energy=-4.496828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.584169 2 6 0 0.000000 1.643588 0.202870 3 1 0 0.890870 2.169801 -0.145216 4 1 0 -0.890870 2.169801 -0.145216 5 1 0 0.000000 1.547795 1.290038 6 6 0 -1.423389 -0.821794 0.202870 7 1 0 -2.324538 -0.313384 -0.145216 8 1 0 -1.433668 -1.856417 -0.145216 9 1 0 -1.340430 -0.773898 1.290038 10 6 0 1.423389 -0.821794 0.202870 11 1 0 1.433668 -1.856417 -0.145216 12 1 0 2.324538 -0.313384 -0.145216 13 1 0 1.340430 -0.773898 1.290038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822310 0.000000 3 H 2.386287 1.091657 0.000000 4 H 2.386287 1.091657 1.781740 0.000000 5 H 2.430704 1.091380 1.800138 1.800138 0.000000 6 C 1.822310 2.846778 3.798237 3.058493 2.970341 7 H 2.386287 3.058493 4.062642 2.867336 3.305665 8 H 2.386287 3.798237 4.649076 4.062642 3.962830 9 H 2.430704 2.970341 3.962830 3.305665 2.680860 10 C 1.822310 2.846778 3.058493 3.798237 2.970341 11 H 2.386287 3.798237 4.062642 4.649076 3.962830 12 H 2.386287 3.058493 2.867336 4.062642 3.305665 13 H 2.430704 2.970341 3.305665 3.962830 2.680860 6 7 8 9 10 6 C 0.000000 7 H 1.091657 0.000000 8 H 1.091657 1.781740 0.000000 9 H 1.091380 1.800138 1.800138 0.000000 10 C 2.846778 3.798237 3.058493 2.970341 0.000000 11 H 3.058493 4.062642 2.867336 3.305665 1.091657 12 H 3.798237 4.649076 4.062642 3.962830 1.091657 13 H 2.970341 3.962830 3.305665 2.680860 1.091380 11 12 13 11 H 0.000000 12 H 1.781740 0.000000 13 H 1.800138 1.800138 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.521466 2 6 0 0.000000 1.643588 -0.265573 3 1 0 -0.890870 2.169801 0.082513 4 1 0 0.890870 2.169801 0.082513 5 1 0 0.000000 1.547795 -1.352741 6 6 0 1.423389 -0.821794 -0.265573 7 1 0 2.324538 -0.313384 0.082513 8 1 0 1.433668 -1.856417 0.082513 9 1 0 1.340430 -0.773898 -1.352741 10 6 0 -1.423389 -0.821794 -0.265573 11 1 0 -1.433668 -1.856417 0.082513 12 1 0 -2.324538 -0.313384 0.082513 13 1 0 -1.340430 -0.773898 -1.352741 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9090144 5.9090144 3.6685094 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 185.9677770092 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\dgp12\Yr3 crap\Inorganic comp lab\Ionic Liquids\[S(CH3)3]+_opt_dgp12.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=27043929. Requested convergence on RMS density matrix=1.00D-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. SCF Done: E(RB3LYP) = -517.683272672 A.U. after 7 cycles NFock= 7 Conv=0.21D-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 16 0.000000000 0.000000000 -0.000096778 2 6 0.000000000 0.000210632 -0.000019577 3 1 0.000001456 -0.000068505 0.000022026 4 1 -0.000001456 -0.000068505 0.000022026 5 1 0.000000000 0.000014094 0.000007784 6 6 -0.000182412 -0.000105316 -0.000019577 7 1 0.000058599 0.000035513 0.000022026 8 1 0.000060055 0.000032992 0.000022026 9 1 -0.000012205 -0.000007047 0.000007784 10 6 0.000182412 -0.000105316 -0.000019577 11 1 -0.000060055 0.000032992 0.000022026 12 1 -0.000058599 0.000035513 0.000022026 13 1 0.000012205 -0.000007047 0.000007784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210632 RMS 0.000067077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093045 RMS 0.000039271 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.20D-06 DEPred=-4.50D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.70D-03 DXNew= 8.4853D-01 2.3091D-02 Trust test= 1.16D+00 RLast= 7.70D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.04363 0.07444 Eigenvalues --- 0.07444 0.07444 0.07463 0.07889 0.07889 Eigenvalues --- 0.12671 0.13580 0.13580 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17893 0.21500 0.27758 0.27758 0.36681 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.07090762D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30897 -0.34671 0.03774 Iteration 1 RMS(Cart)= 0.00049053 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000058 ClnCor: largest displacement from symmetrization is 3.84D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44367 0.00009 0.00023 0.00033 0.00057 3.44423 R2 3.44367 0.00009 0.00023 0.00033 0.00057 3.44423 R3 3.44367 0.00009 0.00023 0.00033 0.00057 3.44423 R4 2.06293 -0.00004 -0.00028 0.00012 -0.00016 2.06277 R5 2.06293 -0.00004 -0.00028 0.00012 -0.00016 2.06277 R6 2.06241 0.00001 -0.00016 0.00015 -0.00001 2.06240 R7 2.06293 -0.00004 -0.00028 0.00012 -0.00016 2.06277 R8 2.06293 -0.00004 -0.00028 0.00012 -0.00016 2.06277 R9 2.06241 0.00001 -0.00016 0.00015 -0.00001 2.06240 R10 2.06293 -0.00004 -0.00028 0.00012 -0.00016 2.06277 R11 2.06293 -0.00004 -0.00028 0.00012 -0.00016 2.06277 R12 2.06241 0.00001 -0.00016 0.00015 -0.00001 2.06240 A1 1.79282 0.00002 0.00021 0.00013 0.00035 1.79317 A2 1.79282 0.00002 0.00021 0.00013 0.00035 1.79317 A3 1.79282 0.00002 0.00021 0.00013 0.00035 1.79317 A4 1.87239 -0.00006 -0.00029 -0.00010 -0.00039 1.87200 A5 1.87239 -0.00006 -0.00029 -0.00010 -0.00039 1.87200 A6 1.92950 0.00003 -0.00004 0.00008 0.00005 1.92954 A7 1.90916 0.00007 0.00057 0.00017 0.00074 1.90991 A8 1.93900 0.00000 0.00001 -0.00003 -0.00001 1.93899 A9 1.93900 0.00000 0.00001 -0.00003 -0.00001 1.93899 A10 1.87239 -0.00006 -0.00029 -0.00010 -0.00039 1.87200 A11 1.87239 -0.00006 -0.00029 -0.00010 -0.00039 1.87200 A12 1.92950 0.00003 -0.00004 0.00008 0.00005 1.92954 A13 1.90916 0.00007 0.00057 0.00017 0.00074 1.90991 A14 1.93900 0.00000 0.00001 -0.00003 -0.00001 1.93899 A15 1.93900 0.00000 0.00001 -0.00003 -0.00001 1.93899 A16 1.87239 -0.00006 -0.00029 -0.00010 -0.00039 1.87200 A17 1.87239 -0.00006 -0.00029 -0.00010 -0.00039 1.87200 A18 1.92950 0.00003 -0.00004 0.00008 0.00005 1.92954 A19 1.90916 0.00007 0.00057 0.00017 0.00074 1.90991 A20 1.93900 0.00000 0.00001 -0.00003 -0.00001 1.93899 A21 1.93900 0.00000 0.00001 -0.00003 -0.00001 1.93899 D1 3.04526 0.00000 -0.00001 0.00006 0.00006 3.04532 D2 -1.18818 0.00003 0.00036 0.00016 0.00052 -1.18766 D3 0.92854 0.00001 0.00018 0.00011 0.00029 0.92883 D4 1.18818 -0.00003 -0.00036 -0.00016 -0.00052 1.18766 D5 -3.04526 0.00000 0.00001 -0.00006 -0.00006 -3.04532 D6 -0.92854 -0.00001 -0.00018 -0.00011 -0.00029 -0.92883 D7 1.18818 -0.00003 -0.00036 -0.00016 -0.00052 1.18766 D8 -3.04526 0.00000 0.00001 -0.00006 -0.00006 -3.04532 D9 -0.92854 -0.00001 -0.00018 -0.00011 -0.00029 -0.92883 D10 3.04526 0.00000 -0.00001 0.00006 0.00006 3.04532 D11 -1.18818 0.00003 0.00036 0.00016 0.00052 -1.18766 D12 0.92854 0.00001 0.00018 0.00011 0.00029 0.92883 D13 3.04526 0.00000 -0.00001 0.00006 0.00006 3.04532 D14 -1.18818 0.00003 0.00036 0.00016 0.00052 -1.18766 D15 0.92854 0.00001 0.00018 0.00011 0.00029 0.92883 D16 1.18818 -0.00003 -0.00036 -0.00016 -0.00052 1.18766 D17 -3.04526 0.00000 0.00001 -0.00006 -0.00006 -3.04532 D18 -0.92854 -0.00001 -0.00018 -0.00011 -0.00029 -0.92883 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001628 0.001800 YES RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-2.864596D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8223 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.8223 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.8223 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0914 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0914 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0917 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0917 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.7211 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.7211 -DE/DX = 0.0 ! ! A3 A(6,1,10) 102.7211 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2801 -DE/DX = -0.0001 ! ! A5 A(1,2,4) 107.2801 -DE/DX = -0.0001 ! ! A6 A(1,2,5) 110.5522 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.387 -DE/DX = 0.0001 ! ! A8 A(3,2,5) 111.0965 -DE/DX = 0.0 ! ! A9 A(4,2,5) 111.0965 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.2801 -DE/DX = -0.0001 ! ! A11 A(1,6,8) 107.2801 -DE/DX = -0.0001 ! ! A12 A(1,6,9) 110.5522 -DE/DX = 0.0 ! ! A13 A(7,6,8) 109.387 -DE/DX = 0.0001 ! ! A14 A(7,6,9) 111.0965 -DE/DX = 0.0 ! ! A15 A(8,6,9) 111.0965 -DE/DX = 0.0 ! ! A16 A(1,10,11) 107.2801 -DE/DX = -0.0001 ! ! A17 A(1,10,12) 107.2801 -DE/DX = -0.0001 ! ! A18 A(1,10,13) 110.5522 -DE/DX = 0.0 ! ! A19 A(11,10,12) 109.387 -DE/DX = 0.0001 ! ! A20 A(11,10,13) 111.0965 -DE/DX = 0.0 ! ! A21 A(12,10,13) 111.0965 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 174.4806 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -68.0778 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 53.2014 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 68.0778 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -174.4806 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -53.2014 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 68.0778 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -174.4806 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) -53.2014 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 174.4806 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -68.0778 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) 53.2014 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 174.4806 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -68.0778 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) 53.2014 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) 68.0778 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) -174.4806 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) -53.2014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 -0.584169 2 6 0 0.000000 1.643588 0.202870 3 1 0 0.890870 2.169801 -0.145216 4 1 0 -0.890870 2.169801 -0.145216 5 1 0 0.000000 1.547795 1.290038 6 6 0 -1.423389 -0.821794 0.202870 7 1 0 -2.324538 -0.313384 -0.145216 8 1 0 -1.433668 -1.856417 -0.145216 9 1 0 -1.340430 -0.773898 1.290038 10 6 0 1.423389 -0.821794 0.202870 11 1 0 1.433668 -1.856417 -0.145216 12 1 0 2.324538 -0.313384 -0.145216 13 1 0 1.340430 -0.773898 1.290038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822310 0.000000 3 H 2.386287 1.091657 0.000000 4 H 2.386287 1.091657 1.781740 0.000000 5 H 2.430704 1.091380 1.800138 1.800138 0.000000 6 C 1.822310 2.846778 3.798237 3.058493 2.970341 7 H 2.386287 3.058493 4.062642 2.867336 3.305665 8 H 2.386287 3.798237 4.649076 4.062642 3.962830 9 H 2.430704 2.970341 3.962830 3.305665 2.680860 10 C 1.822310 2.846778 3.058493 3.798237 2.970341 11 H 2.386287 3.798237 4.062642 4.649076 3.962830 12 H 2.386287 3.058493 2.867336 4.062642 3.305665 13 H 2.430704 2.970341 3.305665 3.962830 2.680860 6 7 8 9 10 6 C 0.000000 7 H 1.091657 0.000000 8 H 1.091657 1.781740 0.000000 9 H 1.091380 1.800138 1.800138 0.000000 10 C 2.846778 3.798237 3.058493 2.970341 0.000000 11 H 3.058493 4.062642 2.867336 3.305665 1.091657 12 H 3.798237 4.649076 4.062642 3.962830 1.091657 13 H 2.970341 3.962830 3.305665 2.680860 1.091380 11 12 13 11 H 0.000000 12 H 1.781740 0.000000 13 H 1.800138 1.800138 0.000000 Stoichiometry C3H9S(1+) Framework group C3V[C3(S),3SGV(CH),X(H6)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.521466 2 6 0 0.000000 1.643588 -0.265573 3 1 0 -0.890870 2.169801 0.082513 4 1 0 0.890870 2.169801 0.082513 5 1 0 0.000000 1.547795 -1.352741 6 6 0 1.423389 -0.821794 -0.265573 7 1 0 2.324538 -0.313384 0.082513 8 1 0 1.433668 -1.856417 0.082513 9 1 0 1.340430 -0.773898 -1.352741 10 6 0 -1.423389 -0.821794 -0.265573 11 1 0 -1.433668 -1.856417 0.082513 12 1 0 -2.324538 -0.313384 0.082513 13 1 0 -1.340430 -0.773898 -1.352741 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9090144 5.9090144 3.6685094 ********************************************************************** 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) (A2) (A1) (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 -- -89.16713 -10.41825 -10.41825 -10.41825 -8.22566 Alpha occ. eigenvalues -- -6.18827 -6.18827 -6.18216 -1.06921 -0.92094 Alpha occ. eigenvalues -- -0.92094 -0.81209 -0.66865 -0.66216 -0.66216 Alpha occ. eigenvalues -- -0.62221 -0.62221 -0.60258 -0.58064 -0.58064 Alpha occ. eigenvalues -- -0.51519 Alpha virt. eigenvalues -- -0.17625 -0.17625 -0.13415 -0.09927 -0.05816 Alpha virt. eigenvalues -- -0.05816 -0.05756 -0.02774 -0.02774 -0.00488 Alpha virt. eigenvalues -- -0.00488 0.01354 0.16081 0.17609 0.17609 Alpha virt. eigenvalues -- 0.23373 0.23373 0.25284 0.37276 0.39642 Alpha virt. eigenvalues -- 0.39642 0.45559 0.48814 0.48814 0.56393 Alpha virt. eigenvalues -- 0.58624 0.59302 0.59302 0.65034 0.65034 Alpha virt. eigenvalues -- 0.65526 0.66918 0.71085 0.71085 0.71737 Alpha virt. eigenvalues -- 0.71737 0.71835 0.80393 0.80393 1.09246 Alpha virt. eigenvalues -- 1.10810 1.10810 1.21627 1.24094 1.24094 Alpha virt. eigenvalues -- 1.31731 1.31731 1.39898 1.74942 1.81876 Alpha virt. eigenvalues -- 1.81876 1.82574 1.82575 1.84428 1.84428 Alpha virt. eigenvalues -- 1.87320 1.87320 1.89737 1.91331 1.91331 Alpha virt. eigenvalues -- 2.14990 2.14990 2.15199 2.15332 2.16364 Alpha virt. eigenvalues -- 2.16364 2.38501 2.42255 2.42255 2.59513 Alpha virt. eigenvalues -- 2.59513 2.62136 2.63280 2.63880 2.63880 Alpha virt. eigenvalues -- 2.93713 2.98997 2.98997 3.18689 3.20236 Alpha virt. eigenvalues -- 3.20236 3.21836 3.22621 3.22621 3.70244 Alpha virt. eigenvalues -- 4.20646 4.23999 4.23999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.970622 0.250687 -0.030564 -0.030564 -0.032235 0.250687 2 C 0.250687 5.163132 0.381869 0.381869 0.376174 -0.030169 3 H -0.030564 0.381869 0.462081 -0.014821 -0.018437 0.002102 4 H -0.030564 0.381869 -0.014821 0.462081 -0.018437 -0.000574 5 H -0.032235 0.376174 -0.018437 -0.018437 0.492250 -0.004112 6 C 0.250687 -0.030169 0.002102 -0.000574 -0.004112 5.163132 7 H -0.030564 -0.000574 0.000001 0.001492 -0.000283 0.381869 8 H -0.030564 0.002102 -0.000053 0.000001 0.000005 0.381869 9 H -0.032235 -0.004112 0.000005 -0.000283 0.004038 0.376174 10 C 0.250687 -0.030169 -0.000574 0.002102 -0.004112 -0.030169 11 H -0.030564 0.002102 0.000001 -0.000053 0.000005 -0.000574 12 H -0.030564 -0.000574 0.001492 0.000001 -0.000283 0.002102 13 H -0.032235 -0.004112 -0.000283 0.000005 0.004038 -0.004112 7 8 9 10 11 12 1 S -0.030564 -0.030564 -0.032235 0.250687 -0.030564 -0.030564 2 C -0.000574 0.002102 -0.004112 -0.030169 0.002102 -0.000574 3 H 0.000001 -0.000053 0.000005 -0.000574 0.000001 0.001492 4 H 0.001492 0.000001 -0.000283 0.002102 -0.000053 0.000001 5 H -0.000283 0.000005 0.004038 -0.004112 0.000005 -0.000283 6 C 0.381869 0.381869 0.376174 -0.030169 -0.000574 0.002102 7 H 0.462081 -0.014821 -0.018437 0.002102 0.000001 -0.000053 8 H -0.014821 0.462081 -0.018437 -0.000574 0.001492 0.000001 9 H -0.018437 -0.018437 0.492250 -0.004112 -0.000283 0.000005 10 C 0.002102 -0.000574 -0.004112 5.163132 0.381869 0.381869 11 H 0.000001 0.001492 -0.000283 0.381869 0.462081 -0.014821 12 H -0.000053 0.000001 0.000005 0.381869 -0.014821 0.462081 13 H 0.000005 -0.000283 0.004038 0.376174 -0.018437 -0.018437 13 1 S -0.032235 2 C -0.004112 3 H -0.000283 4 H 0.000005 5 H 0.004038 6 C -0.004112 7 H 0.000005 8 H -0.000283 9 H 0.004038 10 C 0.376174 11 H -0.018437 12 H -0.018437 13 H 0.492250 Mulliken charges: 1 1 S 0.557409 2 C -0.488223 3 H 0.217182 4 H 0.217182 5 H 0.201390 6 C -0.488223 7 H 0.217182 8 H 0.217182 9 H 0.201390 10 C -0.488223 11 H 0.217182 12 H 0.217182 13 H 0.201390 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557409 2 C 0.147530 6 C 0.147530 10 C 0.147530 Electronic spatial extent (au): = 413.8260 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9641 Tot= 0.9641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8919 YY= -22.8919 ZZ= -30.6360 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5814 YY= 2.5814 ZZ= -5.1627 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 3.0147 ZZZ= -5.4588 XYY= 0.0000 XXY= -3.0147 XXZ= 0.7878 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7878 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.0935 YYYY= -194.0935 ZZZZ= -76.4126 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.5762 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6978 XXZZ= -50.5125 YYZZ= -50.5125 XXYZ= 2.5762 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.859677770092D+02 E-N=-1.583558844139D+03 KE= 5.151298816309D+02 Symmetry A' KE= 4.360000178722D+02 Symmetry A" KE= 7.912986375866D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|6-31G(d,p)|C3H9S1(1+)|DGP12 |21-Oct-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||[S(CH3)3]+ optimisation||1,1|S,0.,-0.0000000002,-0.5841694 64|C,0.,1.6435879774,0.2028698628|H,0.8908701772,2.169801119,-0.145216 4769|H,-0.8908701772,2.169801119,-0.1452164769|H,0.,1.5477951019,1.290 0382257|C,-1.423388942,-0.8217939891,0.2028698628|H,-2.324537979,-0.31 33843549,-0.1452164769|H,-1.4336678018,-1.8564167647,-0.1452164769|H,- 1.3404298783,-0.7738975513,1.2900382257|C,1.423388942,-0.8217939891,0. 2028698628|H,1.4336678018,-1.8564167647,-0.1452164769|H,2.324537979,-0 .3133843549,-0.1452164769|H,1.3404298783,-0.7738975513,1.2900382257||V ersion=EM64W-G09RevD.01|State=1-A1|HF=-517.6832727|RMSD=2.125e-009|RMS F=6.708e-005|Dipole=0.,0.,0.3792882|Quadrupole=1.9191869,1.9191869,-3. 8383739,0.,0.,0.|PG=C03V [C3(S1),3SGV(C1H1),X(H6)]||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 13:47:41 2014.