Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86482/Gau-8175.inp" -scrdir="/home/scan-user-1/run/86482/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8176. 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 26-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6345854.cx1b/rwf ----------------------------------------------- # nmr=giao rmp2/6-311+g(2d,p) geom=connectivity ----------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=4,8=1,10=90,19=100/1; 9/15=4,16=-3/6; 10/6=1000,13=1100,21=1,45=16/2; 8/6=4,8=1,10=90,19=100/11,4; 10/5=1,20=4/2; 11/12=2,14=100,16=1,28=-2/12; 6/7=2,8=2,9=2,10=2/1; 99/9=1/99; ------------- Thiophene_opt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. -0.00105 1.23603 C 0. -1.27459 0.70835 C 0. -1.27459 -0.70835 C 0. -0.00105 -1.23603 S 0. 1.19142 0. H 0. 0.28998 2.27671 H 0. -2.16754 1.32163 H 0. -2.16754 -1.32163 H 0. 0.28998 -2.27671 Bq 1. -0.27197 0. Input 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 10 0 0 1.000000 -0.271969 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 1.080603 2.215311 3.370233 3.524778 2.448675 7 H 2.168186 1.083270 2.217701 3.351916 3.609617 8 H 3.351916 2.217701 1.083270 2.168186 3.609617 9 H 3.524778 3.370233 2.215311 1.080603 2.448675 10 Bq 1.612816 1.583353 1.583353 1.612816 1.772431 6 7 8 9 10 6 H 0.000000 7 H 2.636586 0.000000 8 H 4.357459 2.643258 0.000000 9 H 4.553420 4.357459 2.636586 0.000000 10 Bq 2.549351 2.517916 2.517916 2.549351 0.000000 Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry C4H4S Framework group C1[X(C4H4S)] NUMDOF-- NAT= 9 NAtoms= 10 Deg. of freedom 0 Full point group C1 NOp 1 Rotational constants (GHZ): 8.0631375 5.3849204 3.2286709 Standard basis: 6-311+G(2d,p) (5D, 7F) Warning: center 10 has no basis functions! 167 basis functions, 256 primitive gaussians, 177 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.4857730415 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 167 RedAO= T EigKep= 2.09D-05 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=101334228. 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) = -551.357045079 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0005 Range of M.O.s used for correlation: 1 167 NBasis= 167 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 167 NOA= 22 NOB= 22 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.10246730D+03 Disk-based method using ON**2 memory for 22 occupieds at a time. Permanent disk used for amplitudes= 12587740 words. Estimated scratch disk usage= 265217312 words. Actual scratch disk usage= 216594720 words. JobTyp=1 Pass 1: I= 1 to 22 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 216594720 words. JobTyp=1 Pass 1: I= 1 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 = 0.4125554229D-01 E2= -0.1199431856D+00 alpha-beta T2 = 0.2131613153D+00 E2= -0.7058105618D+00 beta-beta T2 = 0.4125554229D-01 E2= -0.1199431856D+00 ANorm= 0.1138276065D+01 E2 = -0.9456969331D+00 EUMP2 = -0.55230274201256D+03 IDoAtm=1111111111 Differentiating once with respect to magnetic field using GIAOs. Differentiating once with respect to nuclear magnetic moments. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=101220730. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 33. 33 vectors produced by pass 0 Test12= 9.67D-15 3.03D-09 XBig12= 1.48D+02 5.45D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 9.67D-15 3.03D-09 XBig12= 3.78D+00 6.64D-01. 33 vectors produced by pass 2 Test12= 9.67D-15 3.03D-09 XBig12= 4.02D-02 5.75D-02. 33 vectors produced by pass 3 Test12= 9.67D-15 3.03D-09 XBig12= 6.97D-04 6.80D-03. 33 vectors produced by pass 4 Test12= 9.67D-15 3.03D-09 XBig12= 3.65D-06 5.14D-04. 33 vectors produced by pass 5 Test12= 9.67D-15 3.03D-09 XBig12= 2.86D-08 4.01D-05. 33 vectors produced by pass 6 Test12= 9.67D-15 3.03D-09 XBig12= 2.10D-10 3.37D-06. 21 vectors produced by pass 7 Test12= 9.67D-15 3.03D-09 XBig12= 1.09D-12 2.25D-07. 3 vectors produced by pass 8 Test12= 9.67D-15 3.03D-09 XBig12= 8.41D-15 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 255 with 33 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 53.8049 Anisotropy = 158.3256 XX= 159.3553 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 55.5555 ZY= 0.4903 XZ= 0.0000 YZ= 3.0288 ZZ= -53.4961 Eigenvalues: -53.5245 55.5838 159.3553 2 C Isotropic = 61.2313 Anisotropy = 159.7668 XX= 167.7425 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 28.2645 ZY= 29.8645 XZ= 0.0000 YZ= 52.9138 ZZ= -12.3130 Eigenvalues: -38.1187 54.0701 167.7425 3 C Isotropic = 61.2313 Anisotropy = 159.7668 XX= 167.7425 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 28.2645 ZY= -29.8645 XZ= 0.0000 YZ= -52.9138 ZZ= -12.3130 Eigenvalues: -38.1187 54.0701 167.7425 4 C Isotropic = 53.8049 Anisotropy = 158.3256 XX= 159.3553 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 55.5555 ZY= -0.4903 XZ= 0.0000 YZ= -3.0288 ZZ= -53.4961 Eigenvalues: -53.5245 55.5838 159.3553 5 S Isotropic = 313.6165 Anisotropy = 219.0296 XX= 459.6362 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 156.1388 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 325.0745 Eigenvalues: 156.1388 325.0745 459.6362 6 H Isotropic = 24.3686 Anisotropy = 3.8084 XX= 21.4599 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 25.6329 ZY= -0.1509 XZ= 0.0000 YZ= -1.9849 ZZ= 26.0128 Eigenvalues: 21.4599 24.7382 26.9075 7 H Isotropic = 24.7773 Anisotropy = 5.2617 XX= 21.6177 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 28.1342 ZY= -0.1926 XZ= 0.0000 YZ= 1.6881 ZZ= 24.5800 Eigenvalues: 21.6177 24.4291 28.2851 8 H Isotropic = 24.7773 Anisotropy = 5.2617 XX= 21.6177 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 28.1342 ZY= 0.1926 XZ= 0.0000 YZ= -1.6881 ZZ= 24.5800 Eigenvalues: 21.6177 24.4291 28.2851 9 H Isotropic = 24.3686 Anisotropy = 3.8084 XX= 21.4599 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 25.6329 ZY= 0.1509 XZ= 0.0000 YZ= 1.9849 ZZ= 26.0128 Eigenvalues: 21.4599 24.7382 26.9075 10 Bq Isotropic = 10.2684 Anisotropy = 30.5334 XX= 30.1849 YX= -3.2650 ZX= 0.0000 XY= -3.9120 YY= 1.2953 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -0.6751 Eigenvalues: -0.6751 0.8562 30.6240 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 = 20352200 In DefCFB: NBatch= 1 ICI= 22 ICA=145 LFMax= 49 Large arrays: LIAPS= 377172840 LIARS= 399758040 words. Semi-Direct transformation. ModeAB= 2 MOrb= 22 LenV= 1703165485 LASXX= 46655026 LTotXX= 46655026 LenRXX= 46655026 LTotAB= 47491334 MaxLAS= 57876522 LenRXY= 57876522 NonZer= 93310052 LenScr= 140731392 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 245262940 MaxDsk= -1 SrtSym= F 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 = 0.4125554229D-01 E2= -0.1199431856D+00 alpha-beta T2 = 0.2131613153D+00 E2= -0.7058105618D+00 beta-beta T2 = 0.4125554229D-01 E2= -0.1199431856D+00 ANorm= 0.1609765449D+01 E2 = -0.9456969331D+00 EUMP2 = -0.55230274201256D+03 IDoAtm=1111111111 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=4.11D-03 Max=8.23D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.31D-03 Max=2.05D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.22D-04 Max=2.02D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.83D-04 Max=4.13D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.33D-05 Max=1.08D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.18D-05 Max=3.59D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.16D-06 Max=3.36D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.45D-07 Max=7.20D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.39D-07 Max=1.77D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.39D-08 Max=4.39D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.97D-09 Max=1.17D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.38D-09 Max=1.58D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.58D-10 Max=3.10D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.33D-11 Max=6.68D-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. R2 and R3 integrals will be kept in memory, NReq= 250992549. DD1Dir will call FoFMem 1 times, MxPair= 506 NAB= 253 NAA= 0 NBB= 0. Calculating GIAO nuclear magnetic shielding tensors. MP2 GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 70.9056 Anisotropy = 128.1089 XX= 156.3115 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 70.4134 ZY= -9.5777 XZ= 0.0000 YZ= -7.7667 ZZ= -14.0081 Eigenvalues: -14.8898 71.2950 156.3115 2 C Isotropic = 70.6603 Anisotropy = 140.2947 XX= 164.1901 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 26.3153 ZY= 25.8932 XZ= 0.0000 YZ= 40.4506 ZZ= 21.4755 Eigenvalues: -9.3646 57.1555 164.1901 3 C Isotropic = 70.6603 Anisotropy = 140.2947 XX= 164.1901 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 26.3153 ZY= -25.8932 XZ= 0.0000 YZ= -40.4506 ZZ= 21.4755 Eigenvalues: -9.3646 57.1555 164.1901 4 C Isotropic = 70.9056 Anisotropy = 128.1089 XX= 156.3115 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 70.4134 ZY= 9.5777 XZ= 0.0000 YZ= 7.7667 ZZ= -14.0081 Eigenvalues: -14.8898 71.2950 156.3115 5 S Isotropic = 297.1382 Anisotropy = 229.2488 XX= 449.9708 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 173.0871 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 268.3569 Eigenvalues: 173.0871 268.3569 449.9708 6 H Isotropic = 24.2798 Anisotropy = 4.4967 XX= 20.8876 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 25.0841 ZY= -0.4485 XZ= 0.0000 YZ= -1.4477 ZZ= 26.8678 Eigenvalues: 20.8876 24.6743 27.2776 7 H Isotropic = 24.4144 Anisotropy = 4.2923 XX= 21.1364 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 27.2561 ZY= -0.1986 XZ= 0.0000 YZ= 0.6374 ZZ= 24.8508 Eigenvalues: 21.1364 24.8309 27.2760 8 H Isotropic = 24.4144 Anisotropy = 4.2923 XX= 21.1364 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 27.2561 ZY= 0.1986 XZ= 0.0000 YZ= -0.6374 ZZ= 24.8508 Eigenvalues: 21.1364 24.8309 27.2760 9 H Isotropic = 24.2798 Anisotropy = 4.4967 XX= 20.8876 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 25.0841 ZY= 0.4485 XZ= 0.0000 YZ= 1.4477 ZZ= 26.8678 Eigenvalues: 20.8876 24.6743 27.2776 10 Bq Isotropic = 10.7779 Anisotropy = 32.4771 XX= 32.0393 YX= -3.4502 ZX= 0.0000 XY= -3.4996 YY= 1.4616 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -1.1673 Eigenvalues: -1.1673 1.0717 32.4293 Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 4.975809 0.321801 -0.041816 0.000679 -0.044510 3 C -0.041816 0.321801 4.975809 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 10 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C -0.037229 0.015007 0.009478 0.000000 2 C 0.436286 -0.060477 0.019640 0.000000 3 C -0.060477 0.436286 -0.044510 0.000000 4 C 0.015007 -0.037229 0.429763 0.000000 5 S 0.005161 0.005161 -0.067161 0.000000 6 H -0.004493 0.000023 -0.000185 0.000000 7 H 0.539228 -0.002782 0.000023 0.000000 8 H -0.002782 0.539228 -0.004493 0.000000 9 H 0.000023 -0.004493 0.528301 0.000000 10 Bq 0.000000 0.000000 0.000000 0.000000 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 10 Bq 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.159365 2 C -0.114667 3 C -0.114667 4 C 0.159365 5 S -0.089397 10 Bq 0.000000 Electronic spatial extent (au): = 401.7561 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= -280.5058 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= -77.1564 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.024857730415D+02 E-N=-1.709431949877D+03 KE= 5.511081924611D+02 1\1\GINC-CX1-14-33-2\SP\RMP2-Full\6-311+G(2d,p)\C4H4S1\SCAN-USER-1\26- Jan-2014\0\\# nmr=giao rmp2/6-311+g(2d,p) geom=connectivity\\Thiophene _opt\\0,1\C,0,0.,-0.001046,1.236033\C,0,0.,-1.274587,0.708354\C,0,0.,- 1.274587,-0.708354\C,0,0.,-0.001046,-1.236033\S,0,0.,1.191421,0.\H,0,0 .,0.289978,2.27671\H,0,0.,-2.167542,1.321629\H,0,0.,-2.167542,-1.32162 9\H,0,0.,0.289978,-2.27671\Bq,0,1.,-0.271969,0.\\Version=ES64L-G09RevD .01\HF=-551.3570451\MP2=-552.302742\RMSD=3.084e-09\PG=C01 [X(C4H4S1)]\ \@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 50 minutes 40.1 seconds. File lengths (MBytes): RWF= 6251 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 19:03:24 2014.