Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86241/Gau-32742.inp" -scrdir="/home/scan-user-1/run/86241/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32743. 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.6338390.cx1b/rwf ----------------------------------------- # freq rmp2/6-311g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 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. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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: 6-311G(d,p) (5D, 7F) There are 70 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 67 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 122 basis functions, 206 primitive gaussians, 127 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= 122 RedAO= T EigKep= 5.59D-04 NBF= 67 55 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 67 55 ExpMin= 7.71D-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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=42318397. 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) = -551.344486082 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0003 ExpMin= 7.71D-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: 10 122 NBasis= 122 NAE= 22 NBE= 22 NFC= 9 NFV= 0 NROrb= 113 NOA= 13 NOB= 13 NVA= 100 NVB= 100 **** Warning!!: The largest alpha MO coefficient is 0.12859950D+02 Disk-based method using ON**2 memory for 13 occupieds at a time. Permanent disk used for amplitudes= 5983450 words. Estimated scratch disk usage= 28303920 words. Actual scratch disk usage= 25946160 words. JobTyp=1 Pass 1: I= 10 to 22 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3676425001D-01 E2= -0.9091375690D-01 alpha-beta T2 = 0.1949885064D+00 E2= -0.5108372535D+00 beta-beta T2 = 0.3676425001D-01 E2= -0.9091375690D-01 ANorm= 0.1126284603D+01 E2 = -0.6926647672D+00 EUMP2 = -0.55203715084905D+03 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. 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=42250784. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 30. 27 vectors produced by pass 0 Test12= 7.33D-15 3.33D-09 XBig12= 2.75D+01 3.44D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.33D-15 3.33D-09 XBig12= 2.17D+00 4.71D-01. 27 vectors produced by pass 2 Test12= 7.33D-15 3.33D-09 XBig12= 4.85D-02 5.27D-02. 27 vectors produced by pass 3 Test12= 7.33D-15 3.33D-09 XBig12= 8.42D-04 8.99D-03. 27 vectors produced by pass 4 Test12= 7.33D-15 3.33D-09 XBig12= 1.37D-05 7.46D-04. 27 vectors produced by pass 5 Test12= 7.33D-15 3.33D-09 XBig12= 1.40D-07 8.12D-05. 27 vectors produced by pass 6 Test12= 7.33D-15 3.33D-09 XBig12= 1.01D-09 8.23D-06. 10 vectors produced by pass 7 Test12= 7.33D-15 3.33D-09 XBig12= 5.19D-12 5.58D-07. 3 vectors produced by pass 8 Test12= 7.33D-15 3.33D-09 XBig12= 2.59D-14 3.51D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 202 with 30 vectors. 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. MDV= 1703936000. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 9680000 In DefCFB: NBatch= 1 ICI= 22 ICA=100 LFMax= 50 Large arrays: LIAPS= 136347200 LIARS= 52806600 words. Semi-Direct transformation. ModeAB= 4 MOrb= 22 LenV= 1703462160 LASXX= 17408446 LTotXX= 17408446 LenRXX= 35256705 LTotAB= 17848259 MaxLAS= 11887436 LenRXY= 0 NonZer= 52665151 LenScr= 79746048 LnRSAI= 11887436 LnScr1= 18604032 LExtra= 0 Total= 145494221 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 22. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3676425001D-01 E2= -0.9091375690D-01 alpha-beta T2 = 0.1949885064D+00 E2= -0.5108372534D+00 beta-beta T2 = 0.3676425001D-01 E2= -0.9091375690D-01 ANorm= 0.1592806960D+01 E2 = -0.6926647672D+00 EUMP2 = -0.55203715084905D+03 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.70D-03 Max=9.91D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.44D-03 Max=2.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.22D-04 Max=2.03D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.86D-04 Max=4.64D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.56D-05 Max=1.05D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.03D-05 Max=3.04D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.13D-06 Max=3.43D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.03D-06 Max=1.56D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.21D-07 Max=3.45D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.84D-08 Max=3.52D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.18D-09 Max=6.37D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.21D-09 Max=1.90D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.99D-10 Max=2.51D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.21D-11 Max=4.13D-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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. R2 and R3 integrals will be kept in memory, NReq= 67121024. DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -91.98374 -11.26250 -11.26247 -11.23957 -11.23853 Alpha occ. eigenvalues -- -8.98663 -6.66866 -6.66804 -6.66649 -1.17118 Alpha occ. eigenvalues -- -0.98767 -0.97996 -0.76518 -0.75099 -0.69581 Alpha occ. eigenvalues -- -0.57280 -0.55065 -0.52948 -0.52117 -0.47659 Alpha occ. eigenvalues -- -0.34575 -0.32366 Alpha virt. eigenvalues -- 0.12009 0.15077 0.15806 0.19309 0.19607 Alpha virt. eigenvalues -- 0.20350 0.21409 0.23808 0.29550 0.34764 Alpha virt. eigenvalues -- 0.35303 0.43984 0.46407 0.47281 0.56331 Alpha virt. eigenvalues -- 0.58589 0.59281 0.59537 0.60349 0.62285 Alpha virt. eigenvalues -- 0.62328 0.69357 0.72423 0.74959 0.80715 Alpha virt. eigenvalues -- 0.81683 0.82964 0.84744 0.89124 0.93499 Alpha virt. eigenvalues -- 0.94428 0.96289 0.97518 1.00377 1.03909 Alpha virt. eigenvalues -- 1.06353 1.18552 1.18786 1.22736 1.26334 Alpha virt. eigenvalues -- 1.28575 1.31648 1.34992 1.50613 1.61209 Alpha virt. eigenvalues -- 1.62548 1.73191 1.78224 1.79813 1.80879 Alpha virt. eigenvalues -- 1.82742 1.88976 1.91396 1.92810 1.97015 Alpha virt. eigenvalues -- 1.99550 2.07056 2.08485 2.11453 2.18279 Alpha virt. eigenvalues -- 2.18947 2.19655 2.22260 2.33731 2.38928 Alpha virt. eigenvalues -- 2.40012 2.40369 2.55732 2.56683 2.67865 Alpha virt. eigenvalues -- 2.75756 2.79553 2.85851 2.93257 2.95498 Alpha virt. eigenvalues -- 2.97109 3.01065 3.05056 3.06950 3.12432 Alpha virt. eigenvalues -- 3.20470 3.33573 3.47637 3.61451 3.68723 Alpha virt. eigenvalues -- 3.72210 3.85951 3.88065 4.39891 4.42878 Alpha virt. eigenvalues -- 4.72119 8.45439 18.28429 18.46538 18.52594 Alpha virt. eigenvalues -- 24.70904 24.97609 25.24034 25.29631 192.25915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.235636 0.562778 -0.100718 -0.123366 0.325662 0.413278 2 C 0.562778 4.862723 0.501463 -0.100718 -0.108073 -0.014959 3 C -0.100718 0.501463 4.862723 0.562778 -0.108073 0.002903 4 C -0.123366 -0.100718 0.562778 5.235636 0.325662 0.002884 5 S 0.325662 -0.108073 -0.108073 0.325662 15.339112 -0.027944 6 H 0.413278 -0.014959 0.002903 0.002884 -0.027944 0.484086 7 H -0.033392 0.429366 -0.034740 0.006121 0.005589 -0.002916 8 H 0.006121 -0.034740 0.429366 -0.033392 0.005589 -0.000142 9 H 0.002884 0.002903 -0.014959 0.413278 -0.027944 -0.000114 7 8 9 1 C -0.033392 0.006121 0.002884 2 C 0.429366 -0.034740 0.002903 3 C -0.034740 0.429366 -0.014959 4 C 0.006121 -0.033392 0.413278 5 S 0.005589 0.005589 -0.027944 6 H -0.002916 -0.000142 -0.000114 7 H 0.520678 -0.002056 -0.000142 8 H -0.002056 0.520678 -0.002916 9 H -0.000142 -0.002916 0.484086 Mulliken charges: 1 1 C -0.288884 2 C -0.100742 3 C -0.100742 4 C -0.288884 5 S 0.270419 6 H 0.142924 7 H 0.111492 8 H 0.111492 9 H 0.142924 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.145960 2 C 0.010750 3 C 0.010750 4 C -0.145960 5 S 0.270419 APT charges: 1 1 C -0.022233 2 C -0.120585 3 C -0.120585 4 C -0.022233 5 S -0.010108 6 H 0.084403 7 H 0.063469 8 H 0.063469 9 H 0.084403 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.062170 2 C -0.057116 3 C -0.057116 4 C 0.062170 5 S -0.010108 Electronic spatial extent (au): = 401.3166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.6966 Z= 0.0000 Tot= 0.6966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3017 YY= -35.0094 ZZ= -31.4412 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3843 YY= 0.9080 ZZ= 4.4763 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -7.3068 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.6755 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.3268 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -52.4689 YYYY= -279.2070 ZZZZ= -192.6954 XXXY= -0.0003 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -63.1537 XXZZ= -51.9130 YYZZ= -76.0350 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.025532225647D+02 E-N=-1.709654718281D+03 KE= 5.511543120024D+02 Symmetry A' KE= 4.382116146099D+02 Symmetry A" KE= 1.129426973925D+02 Exact polarizability: 26.572 0.000 68.377 0.000 0.000 61.465 Approx polarizability: 30.469 0.000 69.173 0.000 0.000 59.806 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0017 0.0026 0.0038 0.4122 0.4539 0.4760 Low frequencies --- 444.7068 518.0811 624.6835 Diagonal vibrational polarizability: 7.9979259 1.2452250 0.3364742 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 444.7068 518.0811 624.6835 Red. masses -- 5.8987 4.2788 9.4829 Frc consts -- 0.6873 0.6767 2.1803 IR Inten -- 2.3400 0.0000 0.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 0.00 0.00 0.25 0.00 0.00 0.00 0.19 0.22 2 6 -0.17 0.00 0.00 -0.29 0.00 0.00 0.00 0.29 0.00 3 6 -0.17 0.00 0.00 0.29 0.00 0.00 0.00 0.29 0.00 4 6 0.39 0.00 0.00 -0.25 0.00 0.00 0.00 0.19 -0.22 5 16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 6 1 0.47 0.00 0.00 -0.23 0.00 0.00 0.00 0.41 0.16 7 1 -0.28 0.00 0.00 -0.55 0.00 0.00 0.00 0.15 -0.21 8 1 -0.28 0.00 0.00 0.55 0.00 0.00 0.00 0.15 0.21 9 1 0.47 0.00 0.00 0.23 0.00 0.00 0.00 0.41 -0.16 4 5 6 A" A' A" Frequencies -- 645.8038 704.5789 775.3667 Red. masses -- 1.3081 1.1009 6.5409 Frc consts -- 0.3214 0.3220 2.3169 IR Inten -- 0.0000 141.6567 0.4205 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.04 0.00 0.00 0.00 0.23 -0.06 2 6 0.10 0.00 0.00 0.05 0.00 0.00 0.00 0.31 -0.21 3 6 -0.10 0.00 0.00 0.05 0.00 0.00 0.00 -0.31 -0.21 4 6 -0.05 0.00 0.00 0.04 0.00 0.00 0.00 -0.23 -0.06 5 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.20 6 1 -0.69 0.00 0.00 -0.53 0.00 0.00 0.00 -0.04 0.01 7 1 -0.07 0.00 0.00 -0.46 0.00 0.00 0.00 0.52 0.09 8 1 0.07 0.00 0.00 -0.46 0.00 0.00 0.00 -0.52 0.09 9 1 0.69 0.00 0.00 -0.53 0.00 0.00 0.00 0.04 0.01 7 8 9 A' A" A' Frequencies -- 825.0233 838.5391 881.4903 Red. masses -- 1.1896 1.1536 3.8984 Frc consts -- 0.4771 0.4779 1.7847 IR Inten -- 0.0100 0.0000 25.8594 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 -0.11 0.32 2 6 -0.07 0.00 0.00 0.08 0.00 0.00 0.00 0.02 0.02 3 6 -0.07 0.00 0.00 -0.08 0.00 0.00 0.00 0.02 -0.02 4 6 0.05 0.00 0.00 0.02 0.00 0.00 0.00 -0.11 -0.32 5 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 6 1 -0.47 0.00 0.00 0.20 0.00 0.00 0.00 -0.29 0.39 7 1 0.52 0.00 0.00 -0.67 0.00 0.00 0.00 -0.22 -0.31 8 1 0.52 0.00 0.00 0.67 0.00 0.00 0.00 -0.22 0.31 9 1 -0.47 0.00 0.00 -0.20 0.00 0.00 0.00 -0.29 -0.39 10 11 12 A" A' A' Frequencies -- 903.0626 1074.9652 1103.0497 Red. masses -- 4.3432 1.8866 1.1050 Frc consts -- 2.0869 1.2845 0.7921 IR Inten -- 1.0415 2.0038 6.1054 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.31 0.00 0.03 0.08 0.00 -0.03 -0.01 2 6 0.00 0.10 -0.13 0.00 -0.09 0.15 0.00 0.06 0.01 3 6 0.00 -0.10 -0.13 0.00 -0.09 -0.15 0.00 0.06 -0.01 4 6 0.00 0.01 0.31 0.00 0.03 -0.08 0.00 -0.03 0.01 5 16 0.00 0.00 -0.14 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 0.00 -0.35 0.41 0.00 0.38 0.00 0.00 -0.48 0.12 7 1 0.00 0.00 -0.27 0.00 0.15 0.54 0.00 0.32 0.38 8 1 0.00 0.00 -0.27 0.00 0.15 -0.54 0.00 0.32 -0.38 9 1 0.00 0.35 0.41 0.00 0.38 0.00 0.00 -0.48 -0.12 13 14 15 A" A" A' Frequencies -- 1106.5866 1282.2225 1402.0949 Red. masses -- 1.1623 1.3951 2.5519 Frc consts -- 0.8386 1.3514 2.9558 IR Inten -- 4.7634 10.3665 2.4271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.04 0.00 -0.11 0.05 0.00 0.22 0.00 2 6 0.00 -0.02 -0.03 0.00 0.00 -0.06 0.00 -0.13 0.05 3 6 0.00 0.02 -0.03 0.00 0.00 -0.06 0.00 -0.13 -0.05 4 6 0.00 -0.06 0.04 0.00 0.11 0.05 0.00 0.22 0.00 5 16 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 -0.02 0.00 6 1 0.00 0.55 -0.09 0.00 0.44 -0.11 0.00 -0.53 0.24 7 1 0.00 -0.24 -0.35 0.00 0.33 0.41 0.00 -0.28 -0.12 8 1 0.00 0.24 -0.35 0.00 -0.33 0.41 0.00 -0.28 0.12 9 1 0.00 -0.55 -0.09 0.00 -0.44 -0.11 0.00 -0.53 -0.24 16 17 18 A' A" A" Frequencies -- 1448.5878 1529.4579 3241.3152 Red. masses -- 4.6308 4.4332 1.0873 Frc consts -- 5.7252 6.1100 6.7305 IR Inten -- 9.6892 0.0000 3.4160 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.12 0.00 0.24 0.06 0.00 0.00 -0.01 2 6 0.00 0.14 0.35 0.00 -0.28 -0.12 0.00 -0.05 0.03 3 6 0.00 0.14 -0.35 0.00 0.28 -0.12 0.00 0.05 0.03 4 6 0.00 -0.08 0.12 0.00 -0.24 0.06 0.00 0.00 -0.01 5 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.23 -0.10 0.00 -0.14 0.21 0.00 0.04 0.16 7 1 0.00 -0.37 -0.37 0.00 0.12 0.52 0.00 0.57 -0.39 8 1 0.00 -0.37 0.37 0.00 -0.12 0.52 0.00 -0.57 -0.39 9 1 0.00 -0.23 0.10 0.00 0.14 0.21 0.00 -0.04 0.16 19 20 21 A' A" A' Frequencies -- 3254.7798 3280.3723 3283.3070 Red. masses -- 1.0944 1.0960 1.1014 Frc consts -- 6.8310 6.9490 6.9957 IR Inten -- 2.1077 0.0680 2.0056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.02 0.06 0.00 -0.02 -0.06 2 6 0.00 0.05 -0.04 0.00 -0.02 0.01 0.00 0.02 -0.01 3 6 0.00 0.05 0.04 0.00 0.02 0.01 0.00 0.02 0.01 4 6 0.00 0.00 -0.02 0.00 -0.02 0.06 0.00 -0.02 0.06 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.07 -0.24 0.00 -0.19 -0.66 0.00 0.18 0.63 7 1 0.00 -0.54 0.38 0.00 0.14 -0.09 0.00 -0.21 0.14 8 1 0.00 -0.54 -0.38 0.00 -0.14 -0.09 0.00 -0.21 -0.14 9 1 0.00 -0.07 0.24 0.00 0.19 -0.66 0.00 0.18 -0.63 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 16 and mass 31.97207 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 84.00337 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 223.36389 335.31197 558.67586 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.38777 0.25831 0.15503 Rotational constants (GHZ): 8.07983 5.38227 3.23039 Zero-point vibrational energy 174463.8 (Joules/Mol) 41.69786 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 639.83 745.40 898.78 929.17 1013.73 (Kelvin) 1115.58 1187.02 1206.47 1268.27 1299.30 1546.63 1587.04 1592.13 1844.83 2017.30 2084.19 2200.55 4663.52 4682.90 4719.72 4723.94 Zero-point correction= 0.066450 (Hartree/Particle) Thermal correction to Energy= 0.070599 Thermal correction to Enthalpy= 0.071543 Thermal correction to Gibbs Free Energy= 0.039187 Sum of electronic and zero-point Energies= -551.970701 Sum of electronic and thermal Energies= -551.966552 Sum of electronic and thermal Enthalpies= -551.965608 Sum of electronic and thermal Free Energies= -551.997964 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 44.301 15.468 68.098 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.198 Rotational 0.889 2.981 25.240 Vibrational 42.524 9.506 3.660 Vibration 1 0.804 1.373 0.812 Vibration 2 0.873 1.210 0.614 Q Log10(Q) Ln(Q) Total Bot 0.944332D-18 -18.024875 -41.503809 Total V=0 0.346601D+13 12.539829 28.874024 Vib (Bot) 0.426155D-30 -30.370433 -69.930506 Vib (Bot) 1 0.387270D+00 -0.411986 -0.948632 Vib (Bot) 2 0.312109D+00 -0.505694 -1.164403 Vib (V=0) 0.156413D+01 0.194272 0.447327 Vib (V=0) 1 0.113244D+01 0.054015 0.124373 Vib (V=0) 2 0.108942D+01 0.037194 0.085642 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.302622D+08 7.480900 17.225409 Rotational 0.732247D+05 4.864657 11.201288 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002199 -0.000003934 -0.000000307 2 6 0.000000433 0.000005687 0.000000127 3 6 0.000000433 -0.000005687 0.000000127 4 6 0.000002199 0.000003934 -0.000000307 5 16 0.000000582 0.000000000 0.000000512 6 1 -0.000002172 -0.000000305 -0.000000124 7 1 -0.000000751 0.000000851 0.000000048 8 1 -0.000000751 -0.000000851 0.000000048 9 1 -0.000002172 0.000000305 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005687 RMS 0.000002097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.02230 0.02378 0.04254 0.04507 0.04532 Eigenvalues --- 0.05032 0.05745 0.12815 0.13106 0.14905 Eigenvalues --- 0.15352 0.15575 0.24277 0.33709 0.55113 Eigenvalues --- 0.64120 0.73594 0.93501 1.07780 1.20243 Eigenvalues --- 1.24861 Angle between quadratic step and forces= 58.55 degrees. ClnCor: largest displacement from symmetrization is 1.43D-13 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 8. TrRot= 0.000006 0.000000 0.000002 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00208 0.00000 0.00000 0.00000 0.00001 -0.00207 Y1 2.33002 0.00000 0.00000 -0.00001 -0.00001 2.33001 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.41198 0.00000 0.00000 0.00001 0.00002 2.41200 Y2 1.34216 0.00001 0.00000 0.00001 0.00001 1.34217 Z2 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X3 2.41198 0.00000 0.00000 0.00001 0.00002 2.41200 Y3 -1.34216 -0.00001 0.00000 -0.00001 -0.00001 -1.34217 Z3 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X4 -0.00208 0.00000 0.00000 0.00000 0.00001 -0.00207 Y4 -2.33002 0.00000 0.00000 0.00001 0.00001 -2.33001 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -2.24939 0.00000 0.00000 0.00000 0.00001 -2.24938 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 X6 -0.56254 0.00000 0.00000 -0.00004 -0.00003 -0.56257 Y6 4.29549 0.00000 0.00000 -0.00002 -0.00002 4.29547 Z6 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X7 4.09829 0.00000 0.00000 -0.00001 0.00000 4.09829 Y7 2.50453 0.00000 0.00000 0.00003 0.00003 2.50456 Z7 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X8 4.09829 0.00000 0.00000 -0.00001 0.00000 4.09829 Y8 -2.50453 0.00000 0.00000 -0.00003 -0.00003 -2.50456 Z8 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X9 -0.56254 0.00000 0.00000 -0.00004 -0.00003 -0.56257 Y9 -4.29549 0.00000 0.00000 0.00002 0.00002 -4.29547 Z9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-2.254897D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-38-1\Freq\RMP2-FC\6-311G(d,p)\C4H4S1\SCAN-USER-1\24-Ja n-2014\0\\# freq rmp2/6-311g(d,p) geom=connectivity\\Thiophene_opt\\0, 1\C,-0.001101,1.232994,0.000002\C,1.276365,0.710239,0.000006\C,1.27636 5,-0.710239,0.000006\C,-0.001101,-1.232994,0.000002\S,-1.190327,0.,-0. 000008\H,-0.297683,2.273075,0.000003\H,2.168722,1.325338,0.00001\H,2.1 68722,-1.325338,0.00001\H,-0.297683,-2.273075,0.000003\\Version=ES64L- G09RevD.01\State=1-A'\HF=-551.3444861\MP2=-552.0371508\RMSD=3.218e-09\ RMSF=2.097e-06\ZeroPoint=0.0664498\Thermal=0.0705987\Dipole=0.1220867, 0.,0.0000007\DipoleDeriv=0.2709635,0.1222834,0.0000033,0.2320375,-0.05 06696,0.0000026,0.0000042,0.0000009,-0.286992,-0.1996193,0.0050435,-0. 0000008,0.1680499,-0.0095361,0.000001,-0.0000006,0.,-0.1525985,-0.1996 193,-0.0050435,-0.0000008,-0.16805,-0.009536,-0.000001,-0.0000006,0.,- 0.1525985,0.2709635,-0.1222835,0.0000033,-0.2320375,-0.0506695,-0.0000 026,0.0000042,-0.0000009,-0.286992,-0.2350936,0.,-0.0000021,0.,0.04724 74,0.,-0.0000044,0.,0.1575207,0.0719384,-0.0098289,-0.0000006,0.012772 1,-0.0060606,-0.0000003,-0.0000004,-0.0000002,0.1873299,-0.0257358,-0. 0832011,-0.0000009,-0.0516676,0.0426425,-0.0000003,-0.0000009,-0.00000 06,0.1735002,-0.0257358,0.0832011,-0.0000009,0.0516676,0.0426425,0.000 0003,-0.0000009,0.0000006,0.1735002,0.0719384,0.0098288,-0.0000006,-0. 0127721,-0.0060606,0.0000003,-0.0000004,0.0000002,0.1873299\Polar=68.3 773591,0.,61.4652802,0.0002231,0.,26.5721013\PG=CS [SG(S1),X(C4H4)]\NI mag=0\\0.57575377,-0.13886968,0.69817229,0.00000206,0.00000059,0.06926 339,-0.34905394,0.11114802,-0.00000099,0.76889378,0.07911246,-0.132580 22,0.00000008,0.07664325,0.64076214,-0.00000101,0.00000031,-0.03864585 ,0.00000262,0.00000065,0.09567982,0.00335749,0.01924875,0.,-0.10593851 ,0.01984632,-0.00000028,0.76889378,0.06523553,-0.03891457,0.00000033,- 0.01984632,-0.30144421,-0.00000016,-0.07664324,0.64076216,0.00000007,0 .00000007,0.00047938,-0.00000028,0.00000016,-0.04214451,0.00000262,-0. 00000065,0.09567982,-0.01996821,0.00452484,-0.00000016,0.00335749,-0.0 6523553,0.00000007,-0.34905395,-0.07911248,-0.00000101,0.57575380,-0.0 0452484,-0.05306156,0.00000005,-0.01924875,-0.03891457,-0.00000007,-0. 11114802,-0.13258022,-0.00000031,0.13886967,0.69817230,-0.00000016,-0. 00000005,0.01384489,0.,-0.00000033,0.00047938,-0.00000099,-0.00000008, -0.03864585,0.00000206,-0.00000059,0.06926339,-0.11490374,-0.06485305, -0.00000063,-0.06346291,0.01309996,-0.00000044,-0.06346291,-0.01309995 ,-0.00000044,-0.11490376,0.06485305,-0.00000063,0.35205737,-0.10125802 ,-0.13403092,-0.00000078,-0.02758996,-0.00921256,-0.00000016,0.0275899 6,-0.00921257,0.00000016,0.10125803,-0.13403093,0.00000078,0.,0.304230 74,-0.00000064,-0.00000054,-0.03066772,-0.00000038,0.00000020,0.006977 18,-0.00000038,-0.00000020,0.00697718,-0.00000064,0.00000054,-0.030667 72,0.00000202,0.,0.04289796,-0.07539493,0.08347339,-0.00000013,0.00344 750,0.02490199,0.00000005,-0.00545079,0.00263382,-0.00000004,-0.005541 88,-0.00473547,-0.00000003,0.00601611,-0.01943493,0.00000005,0.0740338 7,0.08509110,-0.34075174,-0.00000035,-0.00441899,-0.00132433,0.,0.0013 0498,0.00038092,-0.00000001,-0.00241008,-0.00134220,-0.00000001,0.0061 7653,-0.00950582,0.00000005,-0.08676467,0.35270709,-0.00000014,-0.0000 0032,-0.01675536,0.00000002,0.00000007,-0.00184716,-0.00000003,0.00000 005,0.00655255,-0.00000008,0.,-0.00078296,0.00000011,-0.00000014,-0.00 475617,0.00000010,0.00000033,0.01702956,-0.01421451,-0.01733392,-0.000 00009,-0.25806747,-0.14013975,-0.00000101,0.00627486,0.00559487,0.0000 0004,-0.00003405,0.00207384,-0.00000002,-0.00367814,0.00011298,-0.0000 0004,0.00090574,0.00039882,0.00000002,0.26841480,0.01290456,0.00901255 ,0.00000008,-0.14036498,-0.15159271,-0.00000070,-0.02498272,-0.0060744 5,-0.00000012,0.00010120,-0.00650362,0.00000001,0.00424180,0.00063394, 0.00000001,-0.00084459,0.00016171,0.,0.14981534,0.15360124,-0.00000007 ,-0.00000006,0.00003484,-0.00000101,-0.00000072,-0.02505367,0.00000003 ,0.00000006,-0.00199775,-0.00000003,0.,0.00322940,-0.00000005,-0.00000 002,0.00699772,0.00000002,0.00000001,-0.00350836,0.00000110,0.00000071 ,0.02114052,-0.00003405,-0.00207384,-0.00000002,0.00627486,-0.00559488 ,0.00000004,-0.25806747,0.14013975,-0.00000101,-0.01421451,0.01733392, -0.00000009,-0.00367813,-0.00011298,-0.00000004,0.00047090,-0.00008776 ,0.,-0.00007214,0.00060993,0.,0.26841480,-0.00010119,-0.00650362,-0.00 000001,0.02498272,-0.00607445,0.00000012,0.14036498,-0.15159272,0.0000 0070,-0.01290455,0.00901255,-0.00000008,-0.00424180,0.00063394,-0.0000 0001,0.00148054,-0.00012482,0.,-0.00060993,0.00088617,0.,-0.14981534,0 .15360124,-0.00000003,0.,0.00322940,0.00000003,-0.00000006,-0.00199775 ,-0.00000101,0.00000072,-0.02505367,-0.00000007,0.00000006,0.00003484, -0.00000005,0.00000002,0.00699772,0.,0.,0.00089347,0.,0.,-0.00173617,0 .00000110,-0.00000071,0.02114052,-0.00554188,0.00473547,-0.00000003,-0 .00545079,-0.00263382,-0.00000004,0.00344750,-0.02490199,0.00000005,-0 .07539493,-0.08347339,-0.00000013,0.00601611,0.01943493,0.00000005,0.0 0151349,0.00071008,0.,0.00047090,-0.00148054,0.,0.00090574,0.00084459, 0.00000002,0.07403387,0.00241009,-0.00134220,0.00000001,-0.00130498,0. 00038092,0.00000001,0.00441900,-0.00132433,0.,-0.08509111,-0.34075174, 0.00000035,-0.00617653,-0.00950582,-0.00000005,-0.00071008,-0.00020080 ,0.,0.00008776,-0.00012482,0.,-0.00039882,0.00016171,-0.00000001,0.086 76467,0.35270709,-0.00000008,0.,-0.00078296,-0.00000003,-0.00000005,0. 00655255,0.00000002,-0.00000007,-0.00184716,-0.00000014,0.00000032,-0. 01675536,0.00000011,0.00000014,-0.00475617,0.,0.,0.00317442,0.,0.,0.00 089347,0.00000002,0.,-0.00350836,0.00000010,-0.00000033,0.01702956\\-0 .00000220,0.00000393,0.00000031,-0.00000043,-0.00000569,-0.00000013,-0 .00000043,0.00000569,-0.00000013,-0.00000220,-0.00000393,0.00000031,-0 .00000058,0.,-0.00000051,0.00000217,0.00000031,0.00000012,0.00000075,- 0.00000085,-0.00000005,0.00000075,0.00000085,-0.00000005,0.00000217,-0 .00000031,0.00000012\\\@ PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 17 minutes 54.4 seconds. File lengths (MBytes): RWF= 1606 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 16:09:51 2014.