Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86250/Gau-14820.inp" -scrdir="/home/scan-user-1/run/86250/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14821. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 24-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6338499.cx1b/rwf ------------------------------------------------ # opt=tight rmp2/6-311+g(2d,p) geom=connectivity ------------------------------------------------ 1/7=10,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/7=10,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/7=10,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------- Thiophene_opt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.0011 1.23299 0. C 1.27637 0.71024 0.00001 C 1.27637 -0.71024 0.00001 C -0.0011 -1.23299 0. S -1.19033 0. -0.00001 H -0.29768 2.27307 0. H 2.16872 1.32534 0.00001 H 2.16872 -1.32534 0.00001 H -0.29768 -2.27307 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3803 estimate D2E/DX2 ! ! R2 R(1,5) 1.713 estimate D2E/DX2 ! ! R3 R(1,6) 1.0815 estimate D2E/DX2 ! ! R4 R(2,3) 1.4205 estimate D2E/DX2 ! ! R5 R(2,7) 1.0838 estimate D2E/DX2 ! ! R6 R(3,4) 1.3803 estimate D2E/DX2 ! ! R7 R(3,8) 1.0838 estimate D2E/DX2 ! ! R8 R(4,5) 1.713 estimate D2E/DX2 ! ! R9 R(4,9) 1.0815 estimate D2E/DX2 ! ! A1 A(2,1,5) 111.7098 estimate D2E/DX2 ! ! A2 A(2,1,6) 128.1706 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.1195 estimate D2E/DX2 ! ! A4 A(1,2,3) 112.255 estimate D2E/DX2 ! ! A5 A(1,2,7) 123.1666 estimate D2E/DX2 ! ! A6 A(3,2,7) 124.5784 estimate D2E/DX2 ! ! A7 A(2,3,4) 112.255 estimate D2E/DX2 ! ! A8 A(2,3,8) 124.5784 estimate D2E/DX2 ! ! A9 A(4,3,8) 123.1666 estimate D2E/DX2 ! ! A10 A(3,4,5) 111.7098 estimate D2E/DX2 ! ! A11 A(3,4,9) 128.1706 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.1195 estimate D2E/DX2 ! ! A13 A(1,5,4) 92.0704 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.0002 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 179.9999 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 179.9999 estimate D2E/DX2 ! ! D4 D(6,1,2,7) -0.0001 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0003 estimate D2E/DX2 ! ! D6 D(6,1,5,4) -179.9998 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -179.9999 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 179.9999 estimate D2E/DX2 ! ! D10 D(7,2,3,8) 0.0001 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0002 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -179.9999 estimate D2E/DX2 ! ! D13 D(8,3,4,5) -179.9999 estimate D2E/DX2 ! ! D14 D(8,3,4,9) -0.0001 estimate D2E/DX2 ! ! D15 D(3,4,5,1) -0.0003 estimate D2E/DX2 ! ! D16 D(9,4,5,1) 179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001101 1.232994 0.000002 2 6 0 1.276365 0.710239 0.000006 3 6 0 1.276365 -0.710239 0.000006 4 6 0 -0.001101 -1.232994 0.000002 5 16 0 -1.190327 0.000000 -0.000008 6 1 0 -0.297683 2.273075 0.000003 7 1 0 2.168722 1.325338 0.000010 8 1 0 2.168722 -1.325338 0.000011 9 1 0 -0.297683 -2.273075 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380287 0.000000 3 C 2.325527 1.420478 0.000000 4 C 2.465988 2.325527 1.380287 0.000000 5 S 1.713048 2.566906 2.566906 1.713048 0.000000 6 H 1.081540 2.218126 3.373098 3.518591 2.442065 7 H 2.171787 1.083812 2.222583 3.354578 3.611057 8 H 3.354578 2.222583 1.083812 2.171787 3.611057 9 H 3.518591 3.373098 2.218126 1.081540 2.442065 6 7 8 9 6 H 0.000000 7 H 2.642226 0.000000 8 H 4.362537 2.650676 0.000000 9 H 4.546150 4.362537 2.642226 0.000000 Stoichiometry C4H4S Framework group CS[SG(S),X(C4H4)] Deg. of freedom 11 Full point group CS NOp 2 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 -0.000002 0.001101 1.232994 2 6 0 -0.000002 -1.276365 0.710239 3 6 0 -0.000002 -1.276365 -0.710239 4 6 0 -0.000002 0.001101 -1.232994 5 16 0 0.000004 1.190327 0.000000 6 1 0 -0.000004 0.297683 2.273075 7 1 0 -0.000003 -2.168722 1.325338 8 1 0 -0.000003 -2.168722 -1.325338 9 1 0 -0.000004 0.297683 -2.273075 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0798251 5.3822750 3.2303905 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 97 symmetry adapted cartesian basis functions of A' symmetry. There are 80 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 167 basis functions, 256 primitive gaussians, 177 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.5532225647 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 1.49D-05 NBF= 91 76 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 91 76 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Initial guess orbital symmetries: Occupied (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') 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") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=147757309. 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(RHF) = -551.356798746 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0005 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 167 NBasis= 167 NAE= 22 NBE= 22 NFC= 9 NFV= 0 NROrb= 158 NOA= 13 NOB= 13 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.10179429D+03 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 10 to 22 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4027880797D-01 E2= -0.9636724572D-01 alpha-beta T2 = 0.2083310291D+00 E2= -0.5391692641D+00 beta-beta T2 = 0.4027880797D-01 E2= -0.9636724572D-01 ANorm= 0.1135292317D+01 E2 = -0.7319037555D+00 EUMP2 = -0.55208870250177D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=147643576. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.02D-03 Max=7.93D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.25D-03 Max=1.98D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.02D-04 Max=1.91D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.77D-04 Max=3.92D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.06D-05 Max=1.02D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.15D-05 Max=3.66D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.12D-06 Max=3.20D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.17D-07 Max=6.37D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.08D-07 Max=1.07D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.19D-08 Max=3.20D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.64D-09 Max=7.92D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.20D-09 Max=1.36D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.52D-10 Max=3.38D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-11 Max=6.70D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") 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") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -91.98609 -11.26449 -11.26446 -11.24167 -11.24063 Alpha occ. eigenvalues -- -8.98786 -6.67004 -6.66947 -6.66775 -1.17222 Alpha occ. eigenvalues -- -0.98853 -0.98155 -0.76697 -0.75294 -0.69778 Alpha occ. eigenvalues -- -0.57462 -0.55354 -0.53124 -0.52196 -0.47809 Alpha occ. eigenvalues -- -0.34579 -0.32382 Alpha virt. eigenvalues -- 0.06693 0.07409 0.07839 0.09243 0.09917 Alpha virt. eigenvalues -- 0.09949 0.10756 0.13928 0.14249 0.14611 Alpha virt. eigenvalues -- 0.14612 0.15320 0.16071 0.18899 0.19886 Alpha virt. eigenvalues -- 0.21115 0.21151 0.21950 0.22840 0.25965 Alpha virt. eigenvalues -- 0.26055 0.26701 0.27283 0.27771 0.29141 Alpha virt. eigenvalues -- 0.32462 0.32644 0.34225 0.39962 0.43837 Alpha virt. eigenvalues -- 0.44063 0.51733 0.52331 0.54540 0.57651 Alpha virt. eigenvalues -- 0.60334 0.61042 0.63376 0.67761 0.68313 Alpha virt. eigenvalues -- 0.69203 0.69644 0.71603 0.73859 0.79770 Alpha virt. eigenvalues -- 0.79936 0.81484 0.81986 0.84650 0.84885 Alpha virt. eigenvalues -- 0.89939 0.91803 0.92502 0.94606 0.94783 Alpha virt. eigenvalues -- 0.96946 0.99751 0.99874 1.03171 1.05523 Alpha virt. eigenvalues -- 1.12872 1.13766 1.14859 1.18832 1.23932 Alpha virt. eigenvalues -- 1.25893 1.31306 1.37249 1.41052 1.43926 Alpha virt. eigenvalues -- 1.49036 1.52203 1.57129 1.60309 1.65696 Alpha virt. eigenvalues -- 1.67350 1.68803 1.69213 1.70731 1.78331 Alpha virt. eigenvalues -- 1.90749 1.99915 2.07290 2.20825 2.24664 Alpha virt. eigenvalues -- 2.30081 2.31111 2.37388 2.42899 2.51475 Alpha virt. eigenvalues -- 2.56698 2.59722 2.64461 2.69615 2.78412 Alpha virt. eigenvalues -- 2.82160 2.87875 2.95747 3.01499 3.02575 Alpha virt. eigenvalues -- 3.06746 3.08469 3.12657 3.17401 3.17661 Alpha virt. eigenvalues -- 3.22612 3.33418 3.40023 3.45560 3.45837 Alpha virt. eigenvalues -- 3.47182 3.54375 3.56628 3.57521 3.60790 Alpha virt. eigenvalues -- 3.74197 3.74739 3.76067 3.79189 3.90099 Alpha virt. eigenvalues -- 3.93985 3.94501 3.95179 3.96809 4.01800 Alpha virt. eigenvalues -- 4.02694 4.03650 4.08052 4.15814 4.23022 Alpha virt. eigenvalues -- 4.27993 4.39293 4.40611 4.88483 5.00494 Alpha virt. eigenvalues -- 5.37991 8.68420 18.39353 18.71474 18.79845 Alpha virt. eigenvalues -- 24.79319 25.01740 25.15458 25.17980 192.52833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.836872 0.617344 -0.043329 -0.128735 0.269722 0.429075 2 C 0.617344 4.971833 0.328633 -0.043329 0.000816 -0.043159 3 C -0.043329 0.328633 4.971833 0.617344 0.000816 0.019227 4 C -0.128735 -0.043329 0.617344 4.836872 0.269722 0.009821 5 S 0.269722 0.000816 0.000816 0.269722 15.670675 -0.067944 6 H 0.429075 -0.043159 0.019227 0.009821 -0.067944 0.528651 7 H -0.036868 0.435426 -0.059579 0.014919 0.005045 -0.004464 8 H 0.014919 -0.059579 0.435426 -0.036868 0.005045 0.000023 9 H 0.009821 0.019227 -0.043159 0.429075 -0.067944 -0.000192 7 8 9 1 C -0.036868 0.014919 0.009821 2 C 0.435426 -0.059579 0.019227 3 C -0.059579 0.435426 -0.043159 4 C 0.014919 -0.036868 0.429075 5 S 0.005045 0.005045 -0.067944 6 H -0.004464 0.000023 -0.000192 7 H 0.538146 -0.002698 0.000023 8 H -0.002698 0.538146 -0.004464 9 H 0.000023 -0.004464 0.528651 Mulliken charges: 1 1 C 0.031177 2 C -0.227211 3 C -0.227211 4 C 0.031177 5 S -0.085953 6 H 0.128961 7 H 0.110050 8 H 0.110050 9 H 0.128961 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.160138 2 C -0.117161 3 C -0.117161 4 C 0.160138 5 S -0.085953 Electronic spatial extent (au): = 401.6230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.6620 Z= 0.0000 Tot= 0.6620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7162 YY= -34.9453 ZZ= -31.5031 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6613 YY= 1.1096 ZZ= 4.5518 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -6.6063 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.1220 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.4928 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -55.4918 YYYY= -280.4467 ZZZZ= -195.6559 XXXY= -0.0003 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.3315 XXZZ= -53.5109 YYZZ= -76.9761 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.025532225647D+02 E-N=-1.709558442482D+03 KE= 5.511014131749D+02 Symmetry A' KE= 4.381801318863D+02 Symmetry A" KE= 1.129212812886D+02 Calling FoFJK, ICntrl= 10002127 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 0.002014866 0.002600079 -0.000000325 2 6 -0.001359937 -0.002439838 0.000000144 3 6 -0.001359937 0.002439838 0.000000144 4 6 0.002014866 -0.002600079 -0.000000325 5 16 -0.001656191 0.000000000 0.000000516 6 1 0.000595773 -0.000438078 -0.000000118 7 1 -0.000422606 -0.000231291 0.000000040 8 1 -0.000422606 0.000231291 0.000000040 9 1 0.000595773 0.000438078 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600079 RMS 0.001240453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002203719 RMS 0.000810315 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01809 0.01942 0.02083 0.02103 0.02142 Eigenvalues --- 0.02198 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22663 0.33098 0.33459 0.35538 Eigenvalues --- 0.35538 0.35809 0.35809 0.41182 0.45586 Eigenvalues --- 0.48658 RFO step: Lambda=-7.85742584D-05 EMin= 1.80863154D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00390960 RMS(Int)= 0.00000700 Iteration 2 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 ClnCor: largest displacement from symmetrization is 7.70D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60836 -0.00147 0.00000 -0.00315 -0.00315 2.60521 R2 3.23719 0.00179 0.00000 0.00563 0.00563 3.24282 R3 2.04381 -0.00058 0.00000 -0.00163 -0.00163 2.04218 R4 2.68431 -0.00220 0.00000 -0.00566 -0.00565 2.67866 R5 2.04811 -0.00048 0.00000 -0.00135 -0.00135 2.04676 R6 2.60836 -0.00147 0.00000 -0.00315 -0.00315 2.60521 R7 2.04811 -0.00048 0.00000 -0.00135 -0.00135 2.04676 R8 3.23719 0.00179 0.00000 0.00563 0.00563 3.24282 R9 2.04381 -0.00058 0.00000 -0.00163 -0.00163 2.04218 A1 1.94970 -0.00106 0.00000 -0.00462 -0.00462 1.94509 A2 2.23700 0.00007 0.00000 -0.00058 -0.00058 2.23642 A3 2.09648 0.00099 0.00000 0.00520 0.00520 2.10168 A4 1.95922 0.00114 0.00000 0.00396 0.00396 1.96318 A5 2.14966 -0.00062 0.00000 -0.00230 -0.00230 2.14737 A6 2.17430 -0.00052 0.00000 -0.00166 -0.00167 2.17264 A7 1.95922 0.00114 0.00000 0.00396 0.00396 1.96318 A8 2.17430 -0.00052 0.00000 -0.00166 -0.00167 2.17264 A9 2.14966 -0.00062 0.00000 -0.00230 -0.00230 2.14737 A10 1.94970 -0.00106 0.00000 -0.00462 -0.00462 1.94509 A11 2.23700 0.00007 0.00000 -0.00058 -0.00058 2.23642 A12 2.09648 0.00099 0.00000 0.00520 0.00520 2.10168 A13 1.60693 -0.00017 0.00000 0.00132 0.00131 1.60824 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D16 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.002204 0.000015 NO RMS Force 0.000810 0.000010 NO Maximum Displacement 0.010417 0.000060 NO RMS Displacement 0.003910 0.000040 NO Predicted change in Energy=-3.930609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000551 1.235918 0.000000 2 6 0 1.273293 0.708743 0.000008 3 6 0 1.273293 -0.708743 0.000008 4 6 0 -0.000551 -1.235918 0.000000 5 16 0 -1.191034 0.000000 0.000004 6 1 0 -0.292170 2.276504 -0.000004 7 1 0 2.166085 1.321951 0.000011 8 1 0 2.166085 -1.321951 0.000011 9 1 0 -0.292170 -2.276504 -0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378619 0.000000 3 C 2.324733 1.417486 0.000000 4 C 2.471836 2.324733 1.378619 0.000000 5 S 1.716025 2.564220 2.564220 1.716025 0.000000 6 H 1.080676 2.215525 3.370812 3.524507 2.447535 7 H 2.168343 1.083098 2.218287 3.352164 3.608019 8 H 3.352164 2.218287 1.083098 2.168343 3.608019 9 H 3.524507 3.370812 2.215525 1.080676 2.447535 6 7 8 9 6 H 0.000000 7 H 2.637080 0.000000 8 H 4.357970 2.643902 0.000000 9 H 4.553008 4.357970 2.637080 0.000000 Stoichiometry C4H4S Framework group CS[SG(S),X(C4H4)] Deg. of freedom 11 Full point group CS NOp 2 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 0.000004 -0.000263 1.235918 2 6 0 0.000004 -1.274107 0.708743 3 6 0 0.000004 -1.274107 -0.708743 4 6 0 0.000004 -0.000263 -1.235918 5 16 0 -0.000008 1.190220 0.000000 6 1 0 0.000006 0.291357 2.276504 7 1 0 0.000007 -2.166899 1.321951 8 1 0 0.000007 -2.166899 -1.321951 9 1 0 0.000006 0.291357 -2.276504 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0623372 5.3920729 3.2311123 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 97 symmetry adapted cartesian basis functions of A' symmetry. There are 80 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 167 basis functions, 256 primitive gaussians, 177 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.5523216670 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 1.48D-05 NBF= 91 76 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 91 76 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000004 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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=147757309. 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(RHF) = -551.357061718 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0004 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 167 NBasis= 167 NAE= 22 NBE= 22 NFC= 9 NFV= 0 NROrb= 158 NOA= 13 NOB= 13 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.10232440D+03 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 10 to 22 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4024497594D-01 E2= -0.9633088078D-01 alpha-beta T2 = 0.2081826094D+00 E2= -0.5390224864D+00 beta-beta T2 = 0.4024497594D-01 E2= -0.9633088078D-01 ANorm= 0.1135197146D+01 E2 = -0.7316842479D+00 EUMP2 = -0.55208874596592D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=147643576. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.03D-03 Max=8.11D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.25D-03 Max=1.99D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.02D-04 Max=1.93D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.77D-04 Max=3.91D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.04D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.13D-05 Max=3.64D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.09D-06 Max=3.17D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.13D-07 Max=6.28D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.10D-07 Max=1.12D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.30D-08 Max=3.32D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.31D-09 Max=8.91D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.26D-09 Max=1.34D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.52D-10 Max=3.37D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.16D-11 Max=6.46D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000488067 0.000331356 0.000000739 2 6 -0.000015106 -0.000639449 -0.000000334 3 6 -0.000015106 0.000639449 -0.000000334 4 6 0.000488067 -0.000331356 0.000000739 5 16 -0.001204773 0.000000000 -0.000000971 6 1 0.000030432 -0.000051409 0.000000134 7 1 0.000098993 0.000052562 -0.000000053 8 1 0.000098993 -0.000052562 -0.000000053 9 1 0.000030432 0.000051409 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001204773 RMS 0.000333222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000639609 RMS 0.000203508 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.35D-05 DEPred=-3.93D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 5.0454D-01 4.9363D-02 Trust test= 1.11D+00 RLast= 1.65D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01809 0.01941 0.02083 0.02102 0.02142 Eigenvalues --- 0.02198 0.15882 0.16000 0.16000 0.16014 Eigenvalues --- 0.22000 0.24740 0.26862 0.33104 0.35538 Eigenvalues --- 0.35702 0.35809 0.36185 0.40153 0.45601 Eigenvalues --- 0.50445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.00653028D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11945 -0.11945 Iteration 1 RMS(Cart)= 0.00084852 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.32D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60521 0.00007 -0.00038 0.00031 -0.00007 2.60514 R2 3.24282 0.00064 0.00067 0.00183 0.00251 3.24532 R3 2.04218 -0.00006 -0.00019 -0.00008 -0.00028 2.04190 R4 2.67866 -0.00061 -0.00068 -0.00138 -0.00206 2.67660 R5 2.04676 0.00011 -0.00016 0.00043 0.00027 2.04703 R6 2.60521 0.00007 -0.00038 0.00031 -0.00007 2.60514 R7 2.04676 0.00011 -0.00016 0.00043 0.00027 2.04703 R8 3.24282 0.00064 0.00067 0.00183 0.00251 3.24532 R9 2.04218 -0.00006 -0.00019 -0.00008 -0.00028 2.04190 A1 1.94509 0.00016 -0.00055 0.00108 0.00053 1.94562 A2 2.23642 -0.00010 -0.00007 -0.00048 -0.00055 2.23587 A3 2.10168 -0.00007 0.00062 -0.00060 0.00002 2.10170 A4 1.96318 0.00008 0.00047 -0.00012 0.00036 1.96354 A5 2.14737 -0.00003 -0.00027 0.00017 -0.00011 2.14726 A6 2.17264 -0.00005 -0.00020 -0.00005 -0.00025 2.17239 A7 1.96318 0.00008 0.00047 -0.00012 0.00036 1.96354 A8 2.17264 -0.00005 -0.00020 -0.00005 -0.00025 2.17239 A9 2.14737 -0.00003 -0.00027 0.00017 -0.00011 2.14726 A10 1.94509 0.00016 -0.00055 0.00108 0.00053 1.94562 A11 2.23642 -0.00010 -0.00007 -0.00048 -0.00055 2.23587 A12 2.10168 -0.00007 0.00062 -0.00060 0.00002 2.10170 A13 1.60824 -0.00049 0.00016 -0.00193 -0.00177 1.60647 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D2 -3.14159 0.00000 0.00000 -0.00002 -0.00001 3.14158 D3 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D6 3.14159 0.00000 0.00000 0.00002 0.00001 -3.14158 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D9 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D12 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D13 3.14159 0.00000 0.00000 0.00002 0.00001 -3.14158 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D16 -3.14159 0.00000 0.00000 -0.00002 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.000640 0.000015 NO RMS Force 0.000204 0.000010 NO Maximum Displacement 0.003729 0.000060 NO RMS Displacement 0.000849 0.000040 NO Predicted change in Energy=-2.892392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000507 1.235815 0.000005 2 6 0 1.273114 0.708198 0.000004 3 6 0 1.273114 -0.708198 0.000004 4 6 0 -0.000507 -1.235815 0.000005 5 16 0 -1.193008 0.000000 -0.000019 6 1 0 -0.291141 2.276523 0.000008 7 1 0 2.166177 1.321263 0.000009 8 1 0 2.166177 -1.321263 0.000009 9 1 0 -0.291141 -2.276523 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378583 0.000000 3 C 2.324070 1.416397 0.000000 4 C 2.471631 2.324070 1.378583 0.000000 5 S 1.717352 2.565794 2.565794 1.717352 0.000000 6 H 1.080528 2.215071 3.369786 3.524343 2.448657 7 H 2.168368 1.083240 2.217268 3.351592 3.609689 8 H 3.351592 2.217268 1.083240 2.168368 3.609689 9 H 3.524343 3.369786 2.215071 1.080528 2.448657 6 7 8 9 6 H 0.000000 7 H 2.636463 0.000000 8 H 4.356889 2.642526 0.000000 9 H 4.553047 4.356889 2.636463 0.000000 Stoichiometry C4H4S Framework group CS[SG(S),X(C4H4)] Deg. of freedom 11 Full point group CS NOp 2 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 -0.000009 -0.001010 1.235815 2 6 0 -0.000009 -1.274632 0.708198 3 6 0 -0.000009 -1.274632 -0.708198 4 6 0 -0.000009 -0.001010 -1.235815 5 16 0 0.000016 1.191490 0.000000 6 1 0 -0.000012 0.289624 2.276523 7 1 0 -0.000014 -2.167694 1.321263 8 1 0 -0.000014 -2.167694 -1.321263 9 1 0 -0.000012 0.289624 -2.276523 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0659518 5.3844139 3.2289399 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 97 symmetry adapted cartesian basis functions of A' symmetry. There are 80 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 167 basis functions, 256 primitive gaussians, 177 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.4964619241 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 1.48D-05 NBF= 91 76 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 91 76 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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=147757309. 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(RHF) = -551.357042541 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0004 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 167 NBasis= 167 NAE= 22 NBE= 22 NFC= 9 NFV= 0 NROrb= 158 NOA= 13 NOB= 13 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.10250892D+03 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 10 to 22 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4024884831D-01 E2= -0.9632791799D-01 alpha-beta T2 = 0.2082317100D+00 E2= -0.5390501814D+00 beta-beta T2 = 0.4024884831D-01 E2= -0.9632791799D-01 ANorm= 0.1135222184D+01 E2 = -0.7317060174D+00 EUMP2 = -0.55208874855874D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=147643576. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.03D-03 Max=8.17D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.25D-03 Max=1.99D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.03D-04 Max=1.95D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.77D-04 Max=3.90D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.04D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.13D-05 Max=3.64D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.09D-06 Max=3.16D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.12D-07 Max=6.25D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.08D-07 Max=1.08D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.24D-08 Max=3.26D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.99D-09 Max=8.43D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.23D-09 Max=1.31D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.51D-10 Max=3.40D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.14D-11 Max=6.37D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000092871 0.000089928 -0.000001501 2 6 -0.000045552 0.000154498 0.000000642 3 6 -0.000045552 -0.000154498 0.000000642 4 6 0.000092871 -0.000089928 -0.000001501 5 16 0.000002725 0.000000000 0.000002009 6 1 -0.000044025 0.000046858 -0.000000283 7 1 -0.000004657 0.000042166 0.000000138 8 1 -0.000004657 -0.000042166 0.000000138 9 1 -0.000044025 -0.000046858 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154498 RMS 0.000059999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256600 RMS 0.000055086 Search for a local minimum. Step number 3 out of a maximum of 48 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 DE= -2.59D-06 DEPred=-2.89D-06 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 4.67D-03 DXNew= 5.0454D-01 1.4019D-02 Trust test= 8.96D-01 RLast= 4.67D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01810 0.01941 0.02083 0.02102 0.02142 Eigenvalues --- 0.02198 0.15837 0.16000 0.16000 0.16297 Eigenvalues --- 0.21796 0.22000 0.28649 0.33101 0.35538 Eigenvalues --- 0.35809 0.35834 0.36139 0.44755 0.45602 Eigenvalues --- 0.51034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.85626166D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87806 0.14360 -0.02166 Iteration 1 RMS(Cart)= 0.00022405 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 5.76D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60514 -0.00002 -0.00006 0.00003 -0.00003 2.60512 R2 3.24532 0.00005 -0.00018 0.00038 0.00019 3.24552 R3 2.04190 0.00006 0.00000 0.00014 0.00014 2.04204 R4 2.67660 0.00026 0.00013 0.00036 0.00049 2.67709 R5 2.04703 0.00002 -0.00006 0.00013 0.00006 2.04709 R6 2.60514 -0.00002 -0.00006 0.00003 -0.00003 2.60512 R7 2.04703 0.00002 -0.00006 0.00013 0.00006 2.04709 R8 3.24532 0.00005 -0.00018 0.00038 0.00019 3.24552 R9 2.04190 0.00006 0.00000 0.00014 0.00014 2.04204 A1 1.94562 -0.00007 -0.00016 -0.00006 -0.00023 1.94539 A2 2.23587 0.00006 0.00005 0.00023 0.00028 2.23615 A3 2.10170 0.00000 0.00011 -0.00016 -0.00005 2.10165 A4 1.96354 0.00002 0.00004 0.00005 0.00009 1.96363 A5 2.14726 -0.00005 -0.00004 -0.00021 -0.00025 2.14701 A6 2.17239 0.00003 -0.00001 0.00017 0.00016 2.17255 A7 1.96354 0.00002 0.00004 0.00005 0.00009 1.96363 A8 2.17239 0.00003 -0.00001 0.00017 0.00016 2.17255 A9 2.14726 -0.00005 -0.00004 -0.00021 -0.00025 2.14701 A10 1.94562 -0.00007 -0.00016 -0.00006 -0.00023 1.94539 A11 2.23587 0.00006 0.00005 0.00023 0.00028 2.23615 A12 2.10170 0.00000 0.00011 -0.00016 -0.00005 2.10165 A13 1.60647 0.00010 0.00024 0.00003 0.00027 1.60674 D1 -0.00002 0.00000 0.00000 0.00003 0.00004 0.00002 D2 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D5 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D6 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D9 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00002 D12 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D13 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D14 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D15 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D16 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 Item Value Threshold Converged? Maximum Force 0.000257 0.000015 NO RMS Force 0.000055 0.000010 NO Maximum Displacement 0.000551 0.000060 NO RMS Displacement 0.000224 0.000040 NO Predicted change in Energy=-1.542694D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000426 1.236053 -0.000004 2 6 0 1.273134 0.708328 0.000010 3 6 0 1.273134 -0.708328 0.000010 4 6 0 -0.000426 -1.236053 -0.000004 5 16 0 -1.192829 0.000000 0.000018 6 1 0 -0.291279 2.276775 -0.000011 7 1 0 2.166126 1.321555 0.000013 8 1 0 2.166126 -1.321555 0.000013 9 1 0 -0.291279 -2.276775 -0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378568 0.000000 3 C 2.324343 1.416655 0.000000 4 C 2.472106 2.324343 1.378568 0.000000 5 S 1.717455 2.565677 2.565677 1.717455 0.000000 6 H 1.080600 2.215268 3.370196 3.524848 2.448774 7 H 2.168239 1.083274 2.217624 3.351911 3.609583 8 H 3.351911 2.217624 1.083274 2.168239 3.609583 9 H 3.524848 3.370196 2.215268 1.080600 2.448774 6 7 8 9 6 H 0.000000 7 H 2.636529 0.000000 8 H 4.357386 2.643109 0.000000 9 H 4.553550 4.357386 2.636529 0.000000 Stoichiometry C4H4S Framework group CS[SG(S),X(C4H4)] Deg. of freedom 11 Full point group CS NOp 2 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 0.000012 -0.001007 1.236053 2 6 0 0.000012 -1.274567 0.708328 3 6 0 0.000012 -1.274567 -0.708328 4 6 0 0.000012 -0.001007 -1.236053 5 16 0 -0.000023 1.191395 0.000000 6 1 0 0.000016 0.289846 2.276775 7 1 0 0.000019 -2.167560 1.321555 8 1 0 0.000019 -2.167560 -1.321555 9 1 0 0.000016 0.289846 -2.276775 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0630744 5.3851038 3.2287268 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 97 symmetry adapted cartesian basis functions of A' symmetry. There are 80 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 167 basis functions, 256 primitive gaussians, 177 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.4870892624 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 1.48D-05 NBF= 91 76 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 91 76 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000011 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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=147757309. 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(RHF) = -551.357041794 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0005 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 167 NBasis= 167 NAE= 22 NBE= 22 NFC= 9 NFV= 0 NROrb= 158 NOA= 13 NOB= 13 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.10246788D+03 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 10 to 22 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4024951179D-01 E2= -0.9632603763D-01 alpha-beta T2 = 0.2082425884D+00 E2= -0.5390548499D+00 beta-beta T2 = 0.4024951179D-01 E2= -0.9632603763D-01 ANorm= 0.1135227560D+01 E2 = -0.7317069251D+00 EUMP2 = -0.55208874871871D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=147643576. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.03D-03 Max=8.18D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.25D-03 Max=1.99D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.03D-04 Max=1.95D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.77D-04 Max=3.91D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.04D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.13D-05 Max=3.64D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.08D-06 Max=3.15D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.12D-07 Max=6.25D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.09D-07 Max=1.09D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.24D-08 Max=3.27D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.03D-09 Max=8.49D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.23D-09 Max=1.31D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.51D-10 Max=3.40D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.15D-11 Max=6.38D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000050264 -0.000012246 0.000002106 2 6 -0.000011446 0.000033549 -0.000000899 3 6 -0.000011446 -0.000033549 -0.000000899 4 6 0.000050264 0.000012246 0.000002106 5 16 -0.000034063 0.000000000 -0.000002815 6 1 -0.000017123 -0.000003486 0.000000393 7 1 -0.000004664 0.000003081 -0.000000193 8 1 -0.000004664 -0.000003081 -0.000000193 9 1 -0.000017123 0.000003486 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050264 RMS 0.000018972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026632 RMS 0.000010060 Search for a local minimum. Step number 4 out of a maximum of 48 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= -1.60D-07 DEPred=-1.54D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.52D-04 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.01813 0.01941 0.02083 0.02103 0.02142 Eigenvalues --- 0.02198 0.14273 0.16000 0.16000 0.16098 Eigenvalues --- 0.22000 0.23551 0.29512 0.33102 0.35538 Eigenvalues --- 0.35800 0.35809 0.36276 0.44678 0.45603 Eigenvalues --- 0.49895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.12723 -0.10529 -0.03091 0.00897 Iteration 1 RMS(Cart)= 0.00006688 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 8.29D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60512 -0.00002 0.00002 -0.00007 -0.00005 2.60507 R2 3.24552 0.00001 0.00003 0.00001 0.00004 3.24556 R3 2.04204 0.00000 0.00003 -0.00002 0.00001 2.04205 R4 2.67709 0.00003 0.00007 0.00002 0.00009 2.67718 R5 2.04709 0.00000 0.00003 -0.00003 -0.00001 2.04709 R6 2.60512 -0.00002 0.00002 -0.00007 -0.00005 2.60507 R7 2.04709 0.00000 0.00003 -0.00003 -0.00001 2.04709 R8 3.24552 0.00001 0.00003 0.00001 0.00004 3.24556 R9 2.04204 0.00000 0.00003 -0.00002 0.00001 2.04205 A1 1.94539 0.00001 0.00002 0.00003 0.00005 1.94544 A2 2.23615 0.00001 0.00003 0.00008 0.00011 2.23625 A3 2.10165 -0.00002 -0.00005 -0.00010 -0.00015 2.10149 A4 1.96363 -0.00001 -0.00002 -0.00001 -0.00002 1.96361 A5 2.14701 0.00000 -0.00001 -0.00002 -0.00004 2.14697 A6 2.17255 0.00001 0.00003 0.00003 0.00006 2.17261 A7 1.96363 -0.00001 -0.00002 -0.00001 -0.00002 1.96361 A8 2.17255 0.00001 0.00003 0.00003 0.00006 2.17261 A9 2.14701 0.00000 -0.00001 -0.00002 -0.00004 2.14697 A10 1.94539 0.00001 0.00002 0.00003 0.00005 1.94544 A11 2.23615 0.00001 0.00003 0.00008 0.00011 2.23625 A12 2.10165 -0.00002 -0.00005 -0.00010 -0.00015 2.10149 A13 1.60674 -0.00001 -0.00002 -0.00004 -0.00005 1.60669 D1 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D2 -3.14158 0.00000 0.00000 -0.00005 -0.00004 3.14156 D3 -3.14159 0.00000 0.00000 -0.00002 -0.00001 3.14158 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 -0.00003 0.00000 -0.00001 0.00009 0.00009 0.00006 D6 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14156 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14158 0.00000 0.00000 0.00003 0.00002 -3.14158 D9 -3.14158 0.00000 0.00000 -0.00003 -0.00002 3.14158 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00005 D12 3.14159 0.00000 0.00000 0.00002 0.00001 -3.14158 D13 3.14158 0.00000 0.00000 0.00005 0.00004 -3.14156 D14 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D15 0.00003 0.00000 0.00001 -0.00009 -0.00009 -0.00006 D16 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14156 Item Value Threshold Converged? Maximum Force 0.000027 0.000015 NO RMS Force 0.000010 0.000010 NO Maximum Displacement 0.000161 0.000060 NO RMS Displacement 0.000067 0.000040 NO Predicted change in Energy=-9.082420D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000377 1.236038 0.000012 2 6 0 1.273171 0.708351 0.000000 3 6 0 1.273171 -0.708351 0.000000 4 6 0 -0.000377 -1.236038 0.000012 5 16 0 -1.192829 0.000000 -0.000048 6 1 0 -0.291364 2.276727 0.000023 7 1 0 2.166124 1.321631 0.000005 8 1 0 2.166124 -1.321631 0.000005 9 1 0 -0.291364 -2.276727 0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378542 0.000000 3 C 2.324344 1.416703 0.000000 4 C 2.472076 2.324344 1.378542 0.000000 5 S 1.717478 2.565719 2.565719 1.717478 0.000000 6 H 1.080605 2.215304 3.370232 3.524797 2.448698 7 H 2.168191 1.083272 2.217700 3.351925 3.609608 8 H 3.351925 2.217700 1.083272 2.168191 3.609608 9 H 3.524797 3.370232 2.215304 1.080605 2.448698 6 7 8 9 6 H 0.000000 7 H 2.636562 0.000000 8 H 4.357457 2.643262 0.000000 9 H 4.553454 4.357457 2.636562 0.000000 Stoichiometry C4H4S Framework group CS[SG(S),X(C4H4)] Deg. of freedom 11 Full point group CS NOp 2 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 -0.000025 -0.001037 1.236038 2 6 0 -0.000025 -1.274585 0.708351 3 6 0 -0.000025 -1.274585 -0.708351 4 6 0 -0.000025 -0.001037 -1.236038 5 16 0 0.000047 1.191415 0.000000 6 1 0 -0.000033 0.289951 2.276727 7 1 0 -0.000040 -2.167538 1.321631 8 1 0 -0.000040 -2.167538 -1.321631 9 1 0 -0.000033 0.289951 -2.276727 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0630882 5.3849594 3.2286770 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 97 symmetry adapted cartesian basis functions of A' symmetry. There are 80 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 167 basis functions, 256 primitive gaussians, 177 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.4858591520 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 1.48D-05 NBF= 91 76 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 91 76 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000021 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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=147757309. 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(RHF) = -551.357044127 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0005 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 167 NBasis= 167 NAE= 22 NBE= 22 NFC= 9 NFV= 0 NROrb= 158 NOA= 13 NOB= 13 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.10246617D+03 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 10 to 22 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4024902945D-01 E2= -0.9632527005D-01 alpha-beta T2 = 0.2082420489D+00 E2= -0.5390540791D+00 beta-beta T2 = 0.4024902945D-01 E2= -0.9632527005D-01 ANorm= 0.1135226897D+01 E2 = -0.7317046192D+00 EUMP2 = -0.55208874874600D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=147643576. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.03D-03 Max=8.18D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.25D-03 Max=1.99D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.03D-04 Max=1.95D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.77D-04 Max=3.90D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.04D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.13D-05 Max=3.64D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.08D-06 Max=3.15D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.12D-07 Max=6.25D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.09D-07 Max=1.09D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.24D-08 Max=3.26D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.03D-09 Max=8.49D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.23D-09 Max=1.31D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.51D-10 Max=3.40D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.15D-11 Max=6.38D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000012001 -0.000002553 -0.000004371 2 6 -0.000004746 0.000005070 0.000001866 3 6 -0.000004746 -0.000005070 0.000001866 4 6 0.000012001 0.000002553 -0.000004371 5 16 -0.000007682 0.000000000 0.000005841 6 1 -0.000003473 -0.000002287 -0.000000815 7 1 0.000000059 -0.000001291 0.000000400 8 1 0.000000059 0.000001291 0.000000400 9 1 -0.000003473 0.000002287 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012001 RMS 0.000004616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005542 RMS 0.000002458 Search for a local minimum. Step number 5 out of a maximum of 48 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= -2.73D-08 DEPred=-9.08D-09 R= 3.00D+00 Trust test= 3.00D+00 RLast= 3.74D-04 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.01941 0.01952 0.02083 0.02142 0.02169 Eigenvalues --- 0.02221 0.11602 0.16000 0.16000 0.16230 Eigenvalues --- 0.22000 0.23762 0.27317 0.33102 0.35538 Eigenvalues --- 0.35809 0.35815 0.36323 0.45558 0.45603 Eigenvalues --- 0.49323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.03477 0.00362 -0.03000 -0.01088 0.00248 Iteration 1 RMS(Cart)= 0.00005106 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.04D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60507 -0.00001 0.00000 -0.00003 -0.00002 2.60504 R2 3.24556 0.00000 0.00002 0.00000 0.00002 3.24558 R3 2.04205 0.00000 0.00001 -0.00001 0.00000 2.04205 R4 2.67718 0.00000 0.00002 0.00000 0.00002 2.67720 R5 2.04709 0.00000 0.00001 -0.00001 0.00000 2.04708 R6 2.60507 -0.00001 0.00000 -0.00003 -0.00002 2.60504 R7 2.04709 0.00000 0.00001 -0.00001 0.00000 2.04708 R8 3.24556 0.00000 0.00002 0.00000 0.00002 3.24558 R9 2.04205 0.00000 0.00001 -0.00001 0.00000 2.04205 A1 1.94544 0.00000 0.00001 0.00001 0.00002 1.94545 A2 2.23625 0.00000 0.00001 0.00003 0.00004 2.23630 A3 2.10149 -0.00001 -0.00002 -0.00004 -0.00006 2.10143 A4 1.96361 0.00000 0.00000 0.00000 -0.00001 1.96360 A5 2.14697 0.00000 -0.00001 0.00000 0.00000 2.14697 A6 2.17261 0.00000 0.00001 0.00000 0.00001 2.17262 A7 1.96361 0.00000 0.00000 0.00000 -0.00001 1.96360 A8 2.17261 0.00000 0.00001 0.00000 0.00001 2.17262 A9 2.14697 0.00000 -0.00001 0.00000 0.00000 2.14697 A10 1.94544 0.00000 0.00001 0.00001 0.00002 1.94545 A11 2.23625 0.00000 0.00001 0.00003 0.00004 2.23630 A12 2.10149 -0.00001 -0.00002 -0.00004 -0.00006 2.10143 A13 1.60669 0.00000 -0.00001 -0.00001 -0.00002 1.60667 D1 -0.00005 0.00000 0.00000 0.00012 0.00012 0.00007 D2 3.14156 0.00000 0.00000 0.00008 0.00008 -3.14155 D3 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D4 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D5 0.00006 0.00000 0.00000 -0.00016 -0.00016 -0.00010 D6 -3.14156 0.00000 0.00000 -0.00007 -0.00007 3.14155 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 D9 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00005 0.00000 0.00000 -0.00012 -0.00012 -0.00007 D12 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D13 -3.14156 0.00000 0.00000 -0.00008 -0.00008 3.14155 D14 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D15 -0.00006 0.00000 0.00000 0.00016 0.00016 0.00010 D16 3.14156 0.00000 0.00000 0.00007 0.00007 -3.14155 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000219 0.000060 NO RMS Displacement 0.000051 0.000040 NO Predicted change in Energy=-1.876007D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000359 1.236032 -0.000016 2 6 0 1.273181 0.708358 0.000018 3 6 0 1.273181 -0.708358 0.000018 4 6 0 -0.000359 -1.236032 -0.000016 5 16 0 -1.192831 0.000000 0.000068 6 1 0 -0.291397 2.276707 -0.000037 7 1 0 2.166129 1.321644 0.000019 8 1 0 2.166129 -1.321644 0.000019 9 1 0 -0.291397 -2.276707 -0.000037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378530 0.000000 3 C 2.324340 1.416715 0.000000 4 C 2.472065 2.324340 1.378530 0.000000 5 S 1.717488 2.565733 2.565733 1.717488 0.000000 6 H 1.080605 2.215316 3.370240 3.524776 2.448669 7 H 2.168178 1.083271 2.217715 3.351921 3.609619 8 H 3.351921 2.217715 1.083271 2.168178 3.609619 9 H 3.524776 3.370240 2.215316 1.080605 2.448669 6 7 8 9 6 H 0.000000 7 H 2.636584 0.000000 8 H 4.357472 2.643288 0.000000 9 H 4.553414 4.357472 2.636584 0.000000 Stoichiometry C4H4S Framework group CS[SG(S),X(C4H4)] Deg. of freedom 11 Full point group CS NOp 2 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 0.000041 -0.001049 1.236032 2 6 0 0.000041 -1.274590 0.708358 3 6 0 0.000041 -1.274590 -0.708358 4 6 0 0.000041 -0.001049 -1.236032 5 16 0 -0.000076 1.191423 0.000000 6 1 0 0.000054 0.289988 2.276707 7 1 0 0.000064 -2.167537 1.321644 8 1 0 0.000064 -2.167537 -1.321644 9 1 0 0.000054 0.289988 -2.276707 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0631194 5.3849051 3.2286625 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 97 symmetry adapted cartesian basis functions of A' symmetry. There are 80 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 167 basis functions, 256 primitive gaussians, 177 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.4855344353 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 1.48D-05 NBF= 91 76 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 91 76 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000036 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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=147757309. 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(RHF) = -551.357045241 A.U. after 6 cycles NFock= 6 Conv=0.52D-08 -V/T= 2.0005 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 167 NBasis= 167 NAE= 22 NBE= 22 NFC= 9 NFV= 0 NROrb= 158 NOA= 13 NOB= 13 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.10246670D+03 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 10 to 22 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4024880258D-01 E2= -0.9632496379D-01 alpha-beta T2 = 0.2082415500D+00 E2= -0.5390535716D+00 beta-beta T2 = 0.4024880258D-01 E2= -0.9632496379D-01 ANorm= 0.1135226477D+01 E2 = -0.7317034991D+00 EUMP2 = -0.55208874874043D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=147643576. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.03D-03 Max=8.18D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.25D-03 Max=1.99D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.03D-04 Max=1.95D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.77D-04 Max=3.90D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.04D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.13D-05 Max=3.64D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.08D-06 Max=3.15D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.12D-07 Max=6.25D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.09D-07 Max=1.09D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.24D-08 Max=3.26D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.03D-09 Max=8.49D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.23D-09 Max=1.31D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.51D-10 Max=3.40D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.15D-11 Max=6.38D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.000003825 0.000000657 0.000007045 2 6 -0.000000275 -0.000002985 -0.000003013 3 6 -0.000000275 0.000002985 -0.000003013 4 6 -0.000003825 -0.000000657 0.000007045 5 16 0.000003213 0.000000000 -0.000009402 6 1 0.000001362 -0.000000539 0.000001316 7 1 0.000001132 -0.000001733 -0.000000647 8 1 0.000001132 0.000001733 -0.000000647 9 1 0.000001362 0.000000539 0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009402 RMS 0.000003228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005082 RMS 0.000002083 Search for a local minimum. Step number 6 out of a maximum of 48 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 6 DE= 5.57D-09 DEPred=-1.88D-09 R=-2.97D+00 Trust test=-2.97D+00 RLast= 3.44D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 1 1 0 Eigenvalues --- 0.01941 0.02039 0.02083 0.02142 0.02192 Eigenvalues --- 0.04484 0.09271 0.16000 0.16000 0.16230 Eigenvalues --- 0.22000 0.23681 0.27056 0.33102 0.35538 Eigenvalues --- 0.35809 0.35818 0.36201 0.43252 0.45603 Eigenvalues --- 0.48801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.45080 0.63985 -0.10356 0.01335 -0.00044 Iteration 1 RMS(Cart)= 0.00003013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.84D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60504 0.00000 0.00001 0.00000 0.00000 2.60505 R2 3.24558 0.00000 -0.00001 0.00000 -0.00001 3.24558 R3 2.04205 0.00000 0.00000 0.00000 0.00000 2.04204 R4 2.67720 0.00000 -0.00001 0.00000 -0.00001 2.67719 R5 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 R6 2.60504 0.00000 0.00001 0.00000 0.00000 2.60505 R7 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 R8 3.24558 0.00000 -0.00001 0.00000 -0.00001 3.24558 R9 2.04205 0.00000 0.00000 0.00000 0.00000 2.04204 A1 1.94545 0.00000 0.00000 0.00000 -0.00001 1.94545 A2 2.23630 0.00000 -0.00002 0.00001 -0.00001 2.23629 A3 2.10143 0.00000 0.00002 0.00000 0.00002 2.10145 A4 1.96360 0.00000 0.00000 0.00000 0.00000 1.96360 A5 2.14697 0.00000 0.00000 0.00001 0.00001 2.14698 A6 2.17262 0.00000 0.00000 -0.00001 -0.00001 2.17260 A7 1.96360 0.00000 0.00000 0.00000 0.00000 1.96360 A8 2.17262 0.00000 0.00000 -0.00001 -0.00001 2.17260 A9 2.14697 0.00000 0.00000 0.00001 0.00001 2.14698 A10 1.94545 0.00000 0.00000 0.00000 -0.00001 1.94545 A11 2.23630 0.00000 -0.00002 0.00001 -0.00001 2.23629 A12 2.10143 0.00000 0.00002 0.00000 0.00002 2.10145 A13 1.60667 0.00000 0.00000 0.00000 0.00001 1.60667 D1 0.00007 0.00000 -0.00007 0.00000 -0.00007 0.00000 D2 -3.14155 0.00000 -0.00005 0.00000 -0.00005 -3.14159 D3 -3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14159 D4 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D5 -0.00010 0.00001 0.00009 0.00000 0.00010 0.00000 D6 3.14155 0.00000 0.00004 0.00000 0.00004 -3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14157 0.00000 0.00003 0.00000 0.00003 -3.14159 D9 -3.14157 0.00000 -0.00003 0.00000 -0.00003 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00007 0.00000 0.00007 0.00000 0.00007 0.00000 D12 3.14158 0.00000 0.00002 0.00000 0.00002 -3.14159 D13 3.14155 0.00000 0.00005 0.00000 0.00005 3.14159 D14 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D15 0.00010 -0.00001 -0.00009 0.00000 -0.00010 0.00000 D16 -3.14155 0.00000 -0.00004 0.00000 -0.00004 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000135 0.000060 NO RMS Displacement 0.000030 0.000040 YES Predicted change in Energy=-1.187370D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000364 1.236033 0.000001 2 6 0 1.273177 0.708354 0.000007 3 6 0 1.273177 -0.708354 0.000007 4 6 0 -0.000364 -1.236033 0.000001 5 16 0 -1.192831 0.000000 -0.000004 6 1 0 -0.291389 2.276710 0.000000 7 1 0 2.166131 1.321629 0.000010 8 1 0 2.166131 -1.321629 0.000010 9 1 0 -0.291389 -2.276710 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378532 0.000000 3 C 2.324338 1.416708 0.000000 4 C 2.472066 2.324338 1.378532 0.000000 5 S 1.717485 2.565728 2.565728 1.717485 0.000000 6 H 1.080604 2.215312 3.370233 3.524778 2.448675 7 H 2.168186 1.083271 2.217702 3.351916 3.609617 8 H 3.351916 2.217702 1.083271 2.168186 3.609617 9 H 3.524778 3.370233 2.215312 1.080604 2.448675 6 7 8 9 6 H 0.000000 7 H 2.636586 0.000000 8 H 4.357460 2.643259 0.000000 9 H 4.553420 4.357460 2.636586 0.000000 Stoichiometry C4H4S Framework group CS[SG(S),X(C4H4)] Deg. of freedom 11 Full point group CS NOp 2 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 -0.001046 1.236033 2 6 0 0.000000 -1.274587 0.708354 3 6 0 0.000000 -1.274587 -0.708354 4 6 0 0.000000 -0.001046 -1.236033 5 16 0 0.000000 1.191421 0.000000 6 1 0 0.000000 0.289978 2.276710 7 1 0 0.000000 -2.167542 1.321629 8 1 0 0.000000 -2.167542 -1.321629 9 1 0 0.000000 0.289978 -2.276710 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0631361 5.3849220 3.2286713 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 97 symmetry adapted cartesian basis functions of A' symmetry. There are 80 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 167 basis functions, 256 primitive gaussians, 177 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.4857801547 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 1.48D-05 NBF= 91 76 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 91 76 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000022 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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=147757309. 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(RHF) = -551.357045093 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0005 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 167 NBasis= 167 NAE= 22 NBE= 22 NFC= 9 NFV= 0 NROrb= 158 NOA= 13 NOB= 13 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.10246728D+03 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 10 to 22 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4024882899D-01 E2= -0.9632504209D-01 alpha-beta T2 = 0.2082414304D+00 E2= -0.5390535419D+00 beta-beta T2 = 0.4024882899D-01 E2= -0.9632504209D-01 ANorm= 0.1135226448D+01 E2 = -0.7317036261D+00 EUMP2 = -0.55208874871912D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=147643576. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.03D-03 Max=8.18D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.25D-03 Max=1.99D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.03D-04 Max=1.95D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.77D-04 Max=3.90D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.04D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.13D-05 Max=3.64D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.08D-06 Max=3.15D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.12D-07 Max=6.25D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.09D-07 Max=1.09D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.24D-08 Max=3.26D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.03D-09 Max=8.49D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.23D-09 Max=1.31D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.51D-10 Max=3.40D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.15D-11 Max=6.38D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000000158 0.000000155 -0.000000002 2 6 -0.000000518 0.000000630 0.000000010 3 6 -0.000000518 -0.000000630 0.000000010 4 6 0.000000158 -0.000000155 -0.000000002 5 16 0.000000097 0.000000000 -0.000000010 6 1 -0.000000130 -0.000000114 -0.000000005 7 1 0.000000442 -0.000000606 0.000000002 8 1 0.000000442 0.000000606 0.000000002 9 1 -0.000000130 0.000000114 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000630 RMS 0.000000312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000830 RMS 0.000000268 Search for a local minimum. Step number 7 out of a maximum of 48 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 6 7 DE= 2.13D-08 DEPred=-1.19D-09 R=-1.79D+01 Trust test=-1.79D+01 RLast= 2.03D-04 DXMaxT set to 7.50D-02 ITU= -1 -1 0 0 1 1 0 Eigenvalues --- 0.01941 0.02040 0.02083 0.02142 0.02193 Eigenvalues --- 0.05259 0.11287 0.14933 0.16000 0.16000 Eigenvalues --- 0.22000 0.23695 0.27519 0.33102 0.35538 Eigenvalues --- 0.35809 0.35814 0.36169 0.43820 0.45603 Eigenvalues --- 0.48460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.45699 -0.20466 -0.29914 0.05239 -0.00559 Iteration 1 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.61D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R2 3.24558 0.00000 0.00000 0.00000 0.00000 3.24558 R3 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R4 2.67719 0.00000 0.00000 0.00000 0.00000 2.67719 R5 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 R6 2.60505 0.00000 0.00000 0.00000 0.00000 2.60505 R7 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 R8 3.24558 0.00000 0.00000 0.00000 0.00000 3.24558 R9 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 A1 1.94545 0.00000 0.00000 0.00000 0.00000 1.94545 A2 2.23629 0.00000 0.00000 0.00000 0.00000 2.23629 A3 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A4 1.96360 0.00000 0.00000 0.00000 0.00000 1.96360 A5 2.14698 0.00000 0.00000 0.00000 0.00001 2.14698 A6 2.17260 0.00000 -0.00001 0.00000 -0.00001 2.17260 A7 1.96360 0.00000 0.00000 0.00000 0.00000 1.96360 A8 2.17260 0.00000 -0.00001 0.00000 -0.00001 2.17260 A9 2.14698 0.00000 0.00000 0.00000 0.00001 2.14698 A10 1.94545 0.00000 0.00000 0.00000 0.00000 1.94545 A11 2.23629 0.00000 0.00000 0.00000 0.00000 2.23629 A12 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A13 1.60667 0.00000 0.00000 0.00000 0.00000 1.60667 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000012 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-7.786065D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3785 -DE/DX = 0.0 ! ! R2 R(1,5) 1.7175 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0806 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4167 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0833 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3785 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0833 -DE/DX = 0.0 ! ! R8 R(4,5) 1.7175 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.4661 -DE/DX = 0.0 ! ! A2 A(2,1,6) 128.1298 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.4042 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.5062 -DE/DX = 0.0 ! ! A5 A(1,2,7) 123.0128 -DE/DX = 0.0 ! ! A6 A(3,2,7) 124.481 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.5062 -DE/DX = 0.0 ! ! A8 A(2,3,8) 124.481 -DE/DX = 0.0 ! ! A9 A(4,3,8) 123.0128 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.4661 -DE/DX = 0.0 ! ! A11 A(3,4,9) 128.1298 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.4042 -DE/DX = 0.0 ! ! A13 A(1,5,4) 92.0555 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(6,1,5,4) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -180.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -180.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,9) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D16 D(9,4,5,1) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000364 1.236033 0.000001 2 6 0 1.273177 0.708354 0.000007 3 6 0 1.273177 -0.708354 0.000007 4 6 0 -0.000364 -1.236033 0.000001 5 16 0 -1.192831 0.000000 -0.000004 6 1 0 -0.291389 2.276710 0.000000 7 1 0 2.166131 1.321629 0.000010 8 1 0 2.166131 -1.321629 0.000010 9 1 0 -0.291389 -2.276710 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378532 0.000000 3 C 2.324338 1.416708 0.000000 4 C 2.472066 2.324338 1.378532 0.000000 5 S 1.717485 2.565728 2.565728 1.717485 0.000000 6 H 1.080604 2.215312 3.370233 3.524778 2.448675 7 H 2.168186 1.083271 2.217702 3.351916 3.609617 8 H 3.351916 2.217702 1.083271 2.168186 3.609617 9 H 3.524778 3.370233 2.215312 1.080604 2.448675 6 7 8 9 6 H 0.000000 7 H 2.636586 0.000000 8 H 4.357460 2.643259 0.000000 9 H 4.553420 4.357460 2.636586 0.000000 Stoichiometry C4H4S Framework group CS[SG(S),X(C4H4)] Deg. of freedom 11 Full point group CS NOp 2 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 -0.001046 1.236033 2 6 0 0.000000 -1.274587 0.708354 3 6 0 0.000000 -1.274587 -0.708354 4 6 0 0.000000 -0.001046 -1.236033 5 16 0 0.000000 1.191421 0.000000 6 1 0 0.000000 0.289978 2.276710 7 1 0 0.000000 -2.167542 1.321629 8 1 0 0.000000 -2.167542 -1.321629 9 1 0 0.000000 0.289978 -2.276710 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0631361 5.3849220 3.2286713 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") 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") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -91.98608 -11.26474 -11.26471 -11.24100 -11.23993 Alpha occ. eigenvalues -- -8.98767 -6.66984 -6.66928 -6.66757 -1.17196 Alpha occ. eigenvalues -- -0.98814 -0.98209 -0.76827 -0.75216 -0.69807 Alpha occ. eigenvalues -- -0.57525 -0.55475 -0.53054 -0.52173 -0.47708 Alpha occ. eigenvalues -- -0.34606 -0.32402 Alpha virt. eigenvalues -- 0.06690 0.07404 0.07841 0.09249 0.09902 Alpha virt. eigenvalues -- 0.09946 0.10749 0.13929 0.14277 0.14601 Alpha virt. eigenvalues -- 0.14635 0.15328 0.16067 0.18884 0.19864 Alpha virt. eigenvalues -- 0.21099 0.21148 0.21952 0.22837 0.25949 Alpha virt. eigenvalues -- 0.26141 0.26702 0.27277 0.27780 0.29008 Alpha virt. eigenvalues -- 0.32447 0.32659 0.34270 0.40018 0.43883 Alpha virt. eigenvalues -- 0.44111 0.51670 0.52330 0.54590 0.57609 Alpha virt. eigenvalues -- 0.60331 0.61056 0.63332 0.67871 0.68308 Alpha virt. eigenvalues -- 0.69153 0.69563 0.71578 0.73856 0.79797 Alpha virt. eigenvalues -- 0.79883 0.81537 0.82014 0.84785 0.84929 Alpha virt. eigenvalues -- 0.89827 0.91806 0.92572 0.94669 0.94755 Alpha virt. eigenvalues -- 0.97015 0.99692 0.99878 1.03141 1.05472 Alpha virt. eigenvalues -- 1.12914 1.13580 1.14799 1.18780 1.24004 Alpha virt. eigenvalues -- 1.25795 1.31417 1.37152 1.41127 1.43952 Alpha virt. eigenvalues -- 1.49042 1.52195 1.57222 1.60350 1.65750 Alpha virt. eigenvalues -- 1.67434 1.68886 1.69225 1.70764 1.78417 Alpha virt. eigenvalues -- 1.90790 1.99906 2.07310 2.21025 2.24431 Alpha virt. eigenvalues -- 2.30240 2.31082 2.37519 2.43050 2.51464 Alpha virt. eigenvalues -- 2.56782 2.59705 2.64465 2.69927 2.78633 Alpha virt. eigenvalues -- 2.82261 2.88183 2.95736 3.01498 3.02725 Alpha virt. eigenvalues -- 3.06780 3.08463 3.12588 3.17521 3.17589 Alpha virt. eigenvalues -- 3.22661 3.33450 3.40150 3.45323 3.45950 Alpha virt. eigenvalues -- 3.47229 3.54105 3.56552 3.57273 3.60682 Alpha virt. eigenvalues -- 3.74141 3.74815 3.76050 3.78893 3.90191 Alpha virt. eigenvalues -- 3.94240 3.94477 3.95361 3.97148 4.02131 Alpha virt. eigenvalues -- 4.02581 4.03569 4.08067 4.16060 4.23063 Alpha virt. eigenvalues -- 4.27982 4.39589 4.40702 4.89048 5.00891 Alpha virt. eigenvalues -- 5.38803 8.68007 18.39346 18.71458 18.79839 Alpha virt. eigenvalues -- 24.79250 25.02080 25.16159 25.18375 192.52383 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.835538 0.616529 -0.041816 -0.127056 0.269564 0.429763 2 C 0.616529 4.975810 0.321801 -0.041816 0.000679 -0.044510 3 C -0.041816 0.321801 4.975810 0.616529 0.000679 0.019640 4 C -0.127056 -0.041816 0.616529 4.835538 0.269564 0.009478 5 S 0.269564 0.000679 0.000679 0.269564 15.672910 -0.067161 6 H 0.429763 -0.044510 0.019640 0.009478 -0.067161 0.528301 7 H -0.037229 0.436286 -0.060477 0.015007 0.005161 -0.004493 8 H 0.015007 -0.060477 0.436286 -0.037229 0.005161 0.000023 9 H 0.009478 0.019640 -0.044510 0.429763 -0.067161 -0.000185 7 8 9 1 C -0.037229 0.015007 0.009478 2 C 0.436286 -0.060477 0.019640 3 C -0.060477 0.436286 -0.044510 4 C 0.015007 -0.037229 0.429763 5 S 0.005161 0.005161 -0.067161 6 H -0.004493 0.000023 -0.000185 7 H 0.539228 -0.002782 0.000023 8 H -0.002782 0.539228 -0.004493 9 H 0.000023 -0.004493 0.528301 Mulliken charges: 1 1 C 0.030222 2 C -0.223943 3 C -0.223943 4 C 0.030222 5 S -0.089397 6 H 0.129144 7 H 0.109276 8 H 0.109276 9 H 0.129144 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.159366 2 C -0.114667 3 C -0.114667 4 C 0.159366 5 S -0.089397 Electronic spatial extent (au): = 401.7560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.6854 Z= 0.0000 Tot= 0.6854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7118 YY= -34.9912 ZZ= -31.4514 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6603 YY= 1.0603 ZZ= 4.6001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -6.6621 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.0621 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.4689 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -55.4766 YYYY= -280.5057 ZZZZ= -195.4381 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.2966 XXZZ= -53.5383 YYZZ= -77.1563 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.024857801547D+02 E-N=-1.709431964925D+03 KE= 5.511081923965D+02 Symmetry A' KE= 4.381933302661D+02 Symmetry A" KE= 1.129148621305D+02 1\1\GINC-CX1-29-15-1\FOpt\RMP2-FC\6-311+G(2d,p)\C4H4S1\SCAN-USER-1\24- Jan-2014\0\\# opt=tight rmp2/6-311+g(2d,p) geom=connectivity\\Thiophen e_opt\\0,1\C,-0.0003642864,1.2360330362,0.0000014267\C,1.2731765509,0. 7083541336,0.0000066848\C,1.2731765509,-0.7083541336,0.0000066848\C,-0 .0003642864,-1.2360330362,0.0000014267\S,-1.1928310718,0.,-0.000003548 1\H,-0.2913886733,2.2767102254,0.000000245\H,2.1661314447,1.3216294361 ,0.0000104169\H,2.1661314447,-1.3216294361,0.0000104169\H,-0.291388673 3,-2.2767102254,0.000000245\\Version=ES64L-G09RevD.01\State=1-A'\HF=-5 51.3570451\MP2=-552.0887487\RMSD=8.556e-09\RMSF=3.117e-07\Dipole=0.145 008,0.,0.0000005\PG=CS [SG(S1),X(C4H4)]\\@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 13 minutes 34.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 16:31:59 2014.