Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567495/Gau-29631.inp" -scrdir="/scratch/webmo-5066/567495/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29632. 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: EM64L-G09RevD.01 24-Apr-2013 27-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------- #N M062X/cc-pVTZ NMR Geom=Connectivity -------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,74=-55/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ----------------------------- 8. Cyclopentadiene NMR (C5H6) ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 4 B6 5 A5 1 D4 0 H 3 B7 4 A6 5 D5 0 H 2 B8 1 A7 5 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.4984 B2 1.3391 B3 1.46724 B4 1.4984 B5 1.07908 B6 1.07994 B7 1.07994 B8 1.07908 B9 1.09466 B10 1.09466 A1 109.28795 A2 109.16999 A3 103.08412 A4 123.98737 A5 126.16489 A6 124.66512 A7 123.98742 A8 111.90321 A9 111.90321 D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. D7 120.41265 D8 -120.41265 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.498402 3 6 0 1.263940 0.000000 1.940729 4 6 0 2.176478 0.000000 0.791782 5 6 0 1.459502 0.000000 -0.339210 6 1 0 1.844507 0.000000 -1.347267 7 1 0 3.254056 0.000000 0.863219 8 1 0 1.577466 0.000000 2.974160 9 1 0 -0.894728 0.000000 2.101618 10 1 0 -0.514142 -0.875890 -0.408351 11 1 0 -0.514142 0.875890 -0.408351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498402 0.000000 3 C 2.316025 1.339103 0.000000 4 C 2.316025 2.288311 1.467244 0.000000 5 C 1.498402 2.346692 2.288311 1.339103 0.000000 6 H 2.284148 3.391170 3.338859 2.164656 1.079077 7 H 3.366604 3.315469 2.263093 1.079943 2.160153 8 H 3.366604 2.160153 1.079943 2.263093 3.315469 9 H 2.284148 1.079077 2.164655 3.338858 3.391170 10 H 1.094658 2.160377 3.073586 3.073586 2.160377 11 H 1.094658 2.160377 3.073586 3.073586 2.160377 6 7 8 9 10 6 H 0.000000 7 H 2.621655 0.000000 8 H 4.329670 2.695742 0.000000 9 H 4.404340 4.329669 2.621654 0.000000 10 H 2.685511 4.072270 4.072270 2.685511 0.000000 11 H 2.685511 4.072270 4.072270 2.685511 1.751780 11 11 H 0.000000 Stoichiometry C5H6 Framework group CS[SG(C5H4),X(H2)] Deg. of freedom 18 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 -1.211498 0.000000 0.000000 2 6 0 -0.279582 1.173346 0.000000 3 6 0 0.985266 0.733622 0.000000 4 6 0 0.985266 -0.733622 0.000000 5 6 0 -0.279582 -1.173346 0.000000 6 1 0 -0.605049 -2.202170 0.000000 7 1 0 1.873509 -1.347871 0.000000 8 1 0 1.873509 1.347871 0.000000 9 1 0 -0.605048 2.202170 0.000000 10 1 0 -1.868074 0.000000 0.875890 11 1 0 -1.868074 0.000000 -0.875890 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5427891 8.2927966 4.3191933 Standard basis: CC-pVTZ (5D, 7F) There are 179 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 80 symmetry adapted basis functions of A" symmetry. 234 basis functions, 362 primitive gaussians, 265 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 157.2693653117 Hartrees. NAtoms= 11 NActive= 11 NUniq= 10 SFac= 1.21D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 2.14D-04 NBF= 154 80 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 154 80 ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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") 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") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (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'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -194.078678171 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 234 NOA= 18 NOB= 18 NVA= 216 NVB= 216 **** Warning!!: The largest alpha MO coefficient is 0.18786514D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 11 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.30D-13 3.33D-08 XBig12= 2.48D+00 8.19D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.30D-13 3.33D-08 XBig12= 2.34D-02 1.22D-01. 3 vectors produced by pass 2 Test12= 1.30D-13 3.33D-08 XBig12= 3.80D-04 7.52D-03. 3 vectors produced by pass 3 Test12= 1.30D-13 3.33D-08 XBig12= 1.94D-06 3.99D-04. 3 vectors produced by pass 4 Test12= 1.30D-13 3.33D-08 XBig12= 1.26D-08 5.05D-05. 3 vectors produced by pass 5 Test12= 1.30D-13 3.33D-08 XBig12= 1.22D-10 4.18D-06. 3 vectors produced by pass 6 Test12= 1.30D-13 3.33D-08 XBig12= 9.31D-13 4.49D-07. InvSVY: IOpt=1 It= 1 EMax= 1.88D-17 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 140.1371 Anisotropy = 19.7415 XX= 130.5437 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 153.2981 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 136.5694 Eigenvalues: 130.5437 136.5694 153.2981 2 C Isotropic = 30.9635 Anisotropy = 190.6810 XX= 31.7922 YX= -21.6440 ZX= 0.0000 XY= -6.9640 YY= -96.9857 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 158.0842 Eigenvalues: -98.5554 33.3618 158.0842 3 C Isotropic = 32.9137 Anisotropy = 171.1711 XX= 22.1152 YX= -34.9515 ZX= 0.0000 XY= -65.1235 YY= -70.4019 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 147.0277 Eigenvalues: -92.2874 44.0007 147.0277 4 C Isotropic = 32.9137 Anisotropy = 171.1710 XX= 22.1153 YX= 34.9515 ZX= 0.0000 XY= 65.1235 YY= -70.4019 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 147.0277 Eigenvalues: -92.2873 44.0007 147.0277 5 C Isotropic = 30.9635 Anisotropy = 190.6809 XX= 31.7921 YX= 21.6440 ZX= 0.0000 XY= 6.9639 YY= -96.9857 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 158.0842 Eigenvalues: -98.5554 33.3618 158.0842 6 H Isotropic = 24.5183 Anisotropy = 3.4456 XX= 26.6682 YX= 0.3776 ZX= 0.0000 XY= -1.9057 YY= 22.8497 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.0370 Eigenvalues: 22.7025 24.0370 26.8154 7 H Isotropic = 24.4927 Anisotropy = 4.9918 XX= 26.5851 YX= 0.7865 ZX= 0.0000 XY= 3.9708 YY= 23.2409 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 23.6522 Eigenvalues: 22.0054 23.6522 27.8206 8 H Isotropic = 24.4927 Anisotropy = 4.9918 XX= 26.5851 YX= -0.7865 ZX= 0.0000 XY= -3.9708 YY= 23.2409 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 23.6522 Eigenvalues: 22.0054 23.6522 27.8206 9 H Isotropic = 24.5183 Anisotropy = 3.4456 XX= 26.6682 YX= -0.3776 ZX= 0.0000 XY= 1.9057 YY= 22.8497 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.0370 Eigenvalues: 22.7025 24.0370 26.8154 10 H Isotropic = 28.7905 Anisotropy = 9.2543 XX= 28.9884 YX= 0.0000 ZX= -3.1081 XY= 0.0000 YY= 27.1776 ZY= 0.0000 XZ= -7.5489 YZ= 0.0000 ZZ= 30.2054 Eigenvalues: 24.2338 27.1776 34.9600 11 H Isotropic = 28.7905 Anisotropy = 9.2543 XX= 28.9884 YX= 0.0000 ZX= 3.1081 XY= 0.0000 YY= 27.1776 ZY= 0.0000 XZ= 7.5489 YZ= 0.0000 ZZ= 30.2054 Eigenvalues: 24.2338 27.1776 34.9600 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") 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") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (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 -- -10.54076 -10.53407 -10.53383 -10.53294 -10.53271 Alpha occ. eigenvalues -- -0.96228 -0.79950 -0.79574 -0.62908 -0.60661 Alpha occ. eigenvalues -- -0.58946 -0.50681 -0.46098 -0.43555 -0.41781 Alpha occ. eigenvalues -- -0.41722 -0.36169 -0.27638 Alpha virt. eigenvalues -- 0.01688 0.08136 0.10974 0.11288 0.11344 Alpha virt. eigenvalues -- 0.13479 0.13704 0.13803 0.21191 0.22008 Alpha virt. eigenvalues -- 0.25235 0.26517 0.30746 0.33591 0.33739 Alpha virt. eigenvalues -- 0.36672 0.38396 0.40631 0.42194 0.43488 Alpha virt. eigenvalues -- 0.44228 0.44843 0.45376 0.47247 0.47646 Alpha virt. eigenvalues -- 0.48671 0.49791 0.51514 0.51557 0.53550 Alpha virt. eigenvalues -- 0.55234 0.55317 0.61797 0.63920 0.64711 Alpha virt. eigenvalues -- 0.64781 0.71845 0.74065 0.76200 0.77336 Alpha virt. eigenvalues -- 0.78661 0.80986 0.85725 0.92486 0.95180 Alpha virt. eigenvalues -- 0.97804 1.01245 1.02175 1.03481 1.04240 Alpha virt. eigenvalues -- 1.05808 1.06041 1.09879 1.14855 1.16502 Alpha virt. eigenvalues -- 1.16705 1.18328 1.21020 1.21842 1.24179 Alpha virt. eigenvalues -- 1.24458 1.28799 1.30018 1.30507 1.31301 Alpha virt. eigenvalues -- 1.33430 1.35407 1.37165 1.38354 1.39607 Alpha virt. eigenvalues -- 1.46727 1.47511 1.47779 1.47984 1.53088 Alpha virt. eigenvalues -- 1.56416 1.61529 1.62306 1.78336 1.82601 Alpha virt. eigenvalues -- 1.94629 1.98818 2.03300 2.07189 2.16342 Alpha virt. eigenvalues -- 2.24841 2.28854 2.31966 2.32714 2.36170 Alpha virt. eigenvalues -- 2.40833 2.41054 2.44052 2.48472 2.48532 Alpha virt. eigenvalues -- 2.52750 2.61075 2.61642 2.62147 2.63331 Alpha virt. eigenvalues -- 2.64611 2.66575 2.70666 2.72381 2.76008 Alpha virt. eigenvalues -- 2.80124 2.82355 2.84297 2.86702 2.87105 Alpha virt. eigenvalues -- 2.89049 2.91107 2.91795 2.92917 2.93701 Alpha virt. eigenvalues -- 2.97613 3.01046 3.02686 3.02964 3.04997 Alpha virt. eigenvalues -- 3.06064 3.07165 3.11519 3.14895 3.15098 Alpha virt. eigenvalues -- 3.16731 3.17820 3.20662 3.20994 3.23219 Alpha virt. eigenvalues -- 3.25191 3.25738 3.26819 3.32143 3.36782 Alpha virt. eigenvalues -- 3.36955 3.39198 3.39688 3.41433 3.44595 Alpha virt. eigenvalues -- 3.44702 3.54585 3.54887 3.55487 3.55837 Alpha virt. eigenvalues -- 3.64042 3.65260 3.66002 3.71964 3.72470 Alpha virt. eigenvalues -- 3.75032 3.78435 3.80447 3.81885 3.83287 Alpha virt. eigenvalues -- 3.84737 3.86896 3.88412 3.91315 3.94907 Alpha virt. eigenvalues -- 3.95437 3.95463 4.03323 4.06493 4.10033 Alpha virt. eigenvalues -- 4.11505 4.12467 4.15441 4.16112 4.17771 Alpha virt. eigenvalues -- 4.19117 4.19640 4.26645 4.29492 4.32220 Alpha virt. eigenvalues -- 4.35009 4.35423 4.38390 4.42245 4.45311 Alpha virt. eigenvalues -- 4.49715 4.54572 4.58854 4.60908 4.63712 Alpha virt. eigenvalues -- 4.63888 4.64615 4.76580 4.81497 4.82984 Alpha virt. eigenvalues -- 4.87115 4.95210 4.98039 5.00984 5.07814 Alpha virt. eigenvalues -- 5.08697 5.10625 5.16341 5.23763 5.34246 Alpha virt. eigenvalues -- 5.37821 5.37832 5.43553 5.48661 5.55348 Alpha virt. eigenvalues -- 5.73762 5.73926 5.82368 5.92138 6.27230 Alpha virt. eigenvalues -- 6.33807 9.79456 11.35439 12.86098 13.58592 Alpha virt. eigenvalues -- 13.87412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.913156 0.368582 -0.088543 -0.088543 0.368582 -0.036988 2 C 0.368582 5.078363 0.606956 -0.101402 -0.111258 0.005207 3 C -0.088543 0.606956 4.960605 0.416675 -0.101402 0.006552 4 C -0.088543 -0.101402 0.416675 4.960605 0.606956 -0.045219 5 C 0.368582 -0.111258 -0.101402 0.606956 5.078363 0.408171 6 H -0.036988 0.005207 0.006552 -0.045219 0.408171 0.536723 7 H 0.007237 0.006237 -0.037882 0.406547 -0.045967 -0.004233 8 H 0.007237 -0.045967 0.406547 -0.037882 0.006237 -0.000237 9 H -0.036988 0.408171 -0.045219 0.006552 0.005207 -0.000129 10 H 0.400829 -0.033305 0.002410 0.002410 -0.033305 -0.000838 11 H 0.400829 -0.033305 0.002410 0.002410 -0.033305 -0.000838 7 8 9 10 11 1 C 0.007237 0.007237 -0.036988 0.400829 0.400829 2 C 0.006237 -0.045967 0.408171 -0.033305 -0.033305 3 C -0.037882 0.406547 -0.045219 0.002410 0.002410 4 C 0.406547 -0.037882 0.006552 0.002410 0.002410 5 C -0.045967 0.006237 0.005207 -0.033305 -0.033305 6 H -0.004233 -0.000237 -0.000129 -0.000838 -0.000838 7 H 0.548997 -0.000951 -0.000237 -0.000352 -0.000352 8 H -0.000951 0.548997 -0.004233 -0.000352 -0.000352 9 H -0.000237 -0.004233 0.536723 -0.000838 -0.000838 10 H -0.000352 -0.000352 -0.000838 0.565947 -0.034902 11 H -0.000352 -0.000352 -0.000838 -0.034902 0.565947 Mulliken charges: 1 1 C -0.215387 2 C -0.148279 3 C -0.129110 4 C -0.129110 5 C -0.148279 6 H 0.131829 7 H 0.120956 8 H 0.120956 9 H 0.131829 10 H 0.132297 11 H 0.132297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049208 2 C -0.016450 3 C -0.008154 4 C -0.008154 5 C -0.016450 Electronic spatial extent (au): = 330.2931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4663 Y= 0.0000 Z= 0.0000 Tot= 0.4663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.1742 YY= -28.7610 ZZ= -33.0211 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4779 YY= 0.8911 ZZ= -3.3690 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1453 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.3196 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.8196 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -196.6827 YYYY= -193.9364 ZZZZ= -44.6890 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.3867 XXZZ= -41.0283 YYZZ= -48.3200 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.572693653117D+02 E-N=-7.640843224698D+02 KE= 1.928933928881D+02 Symmetry A' KE= 1.866989894835D+02 Symmetry A" KE= 6.194403404603D+00 1\1\GINC-COMPUTE-0-10\SP\RM062X\CC-pVTZ\C5H6\ZDANOVSKAIA\27-May-2016\0 \\#N M062X/cc-pVTZ NMR Geom=Connectivity\\8. Cyclopentadiene NMR (C5H6 )\\0,1\C\C,1,1.4984019\C,2,1.3391033,1,109.28795\C,3,1.467244,2,109.16 999,1,0.,0\C,1,1.4984019,2,103.08412,3,0.,0\H,5,1.0790772,1,123.98737, 2,180.,0\H,4,1.0799433,5,126.16489,1,180.,0\H,3,1.0799433,4,124.66512, 5,180.,0\H,2,1.0790769,1,123.98742,5,180.,0\H,1,1.0946576,2,111.90321, 3,120.41265,0\H,1,1.0946576,2,111.90321,3,-120.41265,0\\Version=EM64L- G09RevD.01\State=1-A'\HF=-194.0786782\RMSD=2.047e-09\Dipole=-0.1436446 ,0.,-0.114088\Quadrupole=1.3859181,-2.5047702,1.1188521,0.,0.5745506,0 .\PG=CS [SG(C5H4),X(H2)]\\@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 9 minutes 4.3 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri May 27 10:33:05 2016.