Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200421/Gau-23122.inp" -scrdir="/scratch/webmo-13362/200421/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23123. 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 11-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR 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=2,16=1,25=1,30=1,74=-5/1,2,8,3; 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; ------------ Benzoic acid ------------ 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 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 O 8 B9 5 A8 6 D7 0 H 10 B10 8 A9 5 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 4 A11 5 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.39291 B2 1.39209 B3 1.38886 B4 1.39768 B5 1.38737 B6 1.08229 B7 1.48468 B8 1.20804 B9 1.35787 B10 0.96931 B11 1.08141 B12 1.08331 B13 1.0837 B14 1.08322 A1 120.13492 A2 120.10585 A3 119.87026 A4 119.97579 A5 121.25047 A6 118.03342 A7 124.99943 A8 113.19376 A9 106.20225 A10 119.67249 A11 119.83279 A12 119.95419 A13 120.10345 D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. 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 1.392912 3 6 0 1.203940 0.000000 2.091792 4 6 0 2.409640 0.000000 1.402420 5 6 0 2.412349 0.000000 0.004748 6 6 0 1.201792 0.000000 -0.693178 7 1 0 1.225868 0.000000 -1.775199 8 6 0 3.671404 0.000000 -0.782049 9 8 0 3.734580 0.000000 -1.988441 10 8 0 4.786354 0.000000 -0.007008 11 1 0 5.539724 0.000000 -0.616927 12 1 0 3.348206 0.000000 1.939584 13 1 0 1.202550 0.000000 3.175098 14 1 0 -0.938942 0.000000 1.934010 15 1 0 -0.937113 0.000000 -0.543301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392912 0.000000 3 C 2.413518 1.392087 0.000000 4 C 2.788037 2.409659 1.388865 0.000000 5 C 2.412353 2.783240 2.411639 1.397675 0.000000 6 C 1.387372 2.407504 2.784971 2.418766 1.397336 7 H 2.157333 3.397010 3.867053 3.390956 2.139146 8 C 3.753772 4.267278 3.787788 2.522688 1.484678 9 O 4.230955 5.037919 4.801295 3.640522 2.391881 10 O 4.786359 4.986879 4.151945 2.763197 2.374034 11 H 5.573970 5.893046 5.112355 3.724941 3.188566 12 H 3.869428 3.392541 2.149661 1.081411 2.149283 13 H 3.395199 2.149957 1.083307 2.144634 3.393337 14 H 2.149885 1.083697 2.148684 3.390515 3.866937 15 H 1.083215 2.151069 3.395265 3.871251 3.394002 6 7 8 9 10 6 C 0.000000 7 H 1.082289 0.000000 8 C 2.471210 2.639506 0.000000 9 O 2.844770 2.517758 1.208045 0.000000 10 O 3.649646 3.975369 1.357867 2.243280 0.000000 11 H 4.338602 4.466648 1.875603 2.267068 0.969313 12 H 3.396841 4.278309 2.740756 3.946981 2.420225 13 H 3.868276 4.950352 4.664146 5.750940 4.792646 14 H 3.388932 4.294721 5.350913 6.101428 6.045376 15 H 2.144149 2.489188 4.614696 4.890106 5.748537 11 12 13 14 15 11 H 0.000000 12 H 3.367269 0.000000 13 H 5.761123 2.475952 0.000000 14 H 6.962786 4.287152 2.475134 0.000000 15 H 6.477255 4.952643 4.290063 2.477311 0.000000 Stoichiometry C7H6O2 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429807 -1.722360 0.000000 2 6 0 0.306303 -2.545732 0.000000 3 6 0 -0.969073 -1.987769 0.000000 4 6 0 -1.125743 -0.607769 0.000000 5 6 0 0.000000 0.220602 0.000000 6 6 0 1.278517 -0.343262 0.000000 7 1 0 2.137029 0.315757 0.000000 8 6 0 -0.109627 1.701227 0.000000 9 8 0 0.826088 2.465301 0.000000 10 8 0 -1.393830 2.142392 0.000000 11 1 0 -1.347206 3.110583 0.000000 12 1 0 -2.113813 -0.168260 0.000000 13 1 0 -1.842031 -2.629250 0.000000 14 1 0 0.424884 -3.622922 0.000000 15 1 0 2.421968 -2.157069 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8932199 1.2277099 0.9333744 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 219 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 279 basis functions, 426 primitive gaussians, 297 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.4270737627 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 279 RedAO= T EigKep= 4.27D-06 NBF= 201 78 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 201 78 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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') (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') (A') (A') (A') (A') (A') (A") (A") (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. SCF Done: E(RB3LYP) = -420.958902304 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 279 NBasis= 279 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 279 NOA= 32 NOB= 32 NVA= 247 NVB= 247 **** Warning!!: The largest alpha MO coefficient is 0.15374599D+03 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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= 15 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= 2.63D-13 3.33D-08 XBig12= 5.59D+01 3.33D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.63D-13 3.33D-08 XBig12= 1.27D-01 1.70D-01. 3 vectors produced by pass 2 Test12= 2.63D-13 3.33D-08 XBig12= 5.04D-04 1.09D-02. 3 vectors produced by pass 3 Test12= 2.63D-13 3.33D-08 XBig12= 1.82D-06 4.03D-04. 3 vectors produced by pass 4 Test12= 2.63D-13 3.33D-08 XBig12= 3.38D-09 2.34D-05. 3 vectors produced by pass 5 Test12= 2.63D-13 3.33D-08 XBig12= 9.88D-12 1.20D-06. 1 vectors produced by pass 6 Test12= 2.63D-13 3.33D-08 XBig12= 2.59D-14 4.73D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 50.1252 Anisotropy = 185.5544 XX= -45.9875 YX= 36.4067 ZX= 0.0000 XY= 35.1598 YY= 22.5350 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 173.8282 Eigenvalues: -61.2669 37.8144 173.8282 2 C Isotropic = 44.7915 Anisotropy = 193.6297 XX= 28.9857 YX= 10.4987 ZX= 0.0000 XY= 10.9471 YY= -68.4892 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 173.8780 Eigenvalues: -69.6549 30.1513 173.8780 3 C Isotropic = 50.6649 Anisotropy = 184.6238 XX= -25.6469 YX= -48.2267 ZX= 0.0000 XY= -46.8630 YY= 3.8943 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 173.7475 Eigenvalues: -60.6627 38.9101 173.7475 4 C Isotropic = 47.4626 Anisotropy = 189.6064 XX= -43.7869 YX= 23.9658 ZX= 0.0000 XY= 36.4334 YY= 12.3079 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 173.8669 Eigenvalues: -56.9545 25.4754 173.8669 5 C Isotropic = 48.9650 Anisotropy = 164.8003 XX= 35.6162 YX= 8.8605 ZX= 0.0000 XY= 6.4397 YY= -47.5530 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 158.8319 Eigenvalues: -48.2508 36.3140 158.8319 6 C Isotropic = 45.8747 Anisotropy = 197.5639 XX= -36.5180 YX= -39.3119 ZX= 0.0000 XY= -43.9266 YY= -3.4418 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 177.5839 Eigenvalues: -64.7646 24.8047 177.5839 7 H Isotropic = 23.2917 Anisotropy = 7.5770 XX= 23.7117 YX= -2.6984 ZX= 0.0000 XY= -3.1234 YY= 26.5135 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.6499 Eigenvalues: 19.6499 21.8822 28.3430 8 C Isotropic = 11.2202 Anisotropy = 84.1804 XX= -12.9527 YX= 82.3123 ZX= 0.0000 XY= 53.9565 YY= -20.7271 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 67.3405 Eigenvalues: -85.0851 51.4053 67.3405 9 O Isotropic = -69.5631 Anisotropy = 525.0212 XX= -281.4396 YX= -28.7454 ZX= 0.0000 XY= -5.8419 YY= -207.7007 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 280.4510 Eigenvalues: -285.2939 -203.8464 280.4510 10 O Isotropic = 126.8261 Anisotropy = 187.5342 XX= 206.5800 YX= -147.0947 ZX= 0.0000 XY= -54.7136 YY= 26.9338 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 146.9645 Eigenvalues: -18.3350 146.9645 251.8489 11 H Isotropic = 26.1807 Anisotropy = 9.7903 XX= 24.0318 YX= -5.2697 ZX= 0.0000 XY= -1.0354 YY= 31.5620 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 22.9483 Eigenvalues: 22.8862 22.9483 32.7076 12 H Isotropic = 23.5014 Anisotropy = 8.1284 XX= 22.6909 YX= 1.5670 ZX= 0.0000 XY= 2.5583 YY= 28.2374 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.5760 Eigenvalues: 19.5760 22.0079 28.9203 13 H Isotropic = 24.2623 Anisotropy = 5.4552 XX= 25.0886 YX= -1.9448 ZX= 0.0000 XY= -1.8032 YY= 26.6495 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.0487 Eigenvalues: 21.0487 23.8391 27.8991 14 H Isotropic = 24.0907 Anisotropy = 5.5108 XX= 27.7185 YX= 0.4190 ZX= 0.0000 XY= 0.4862 YY= 23.3218 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.2320 Eigenvalues: 21.2320 23.2757 27.7646 15 H Isotropic = 24.2571 Anisotropy = 5.4348 XX= 24.3739 YX= 1.4514 ZX= 0.0000 XY= 1.2848 YY= 27.3465 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.0509 Eigenvalues: 21.0509 23.8401 27.8803 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") (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') (A') (A') (A') (A') (A') (A") (A") (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 -- -19.17899 -19.11995 -10.31416 -10.20099 -10.19416 Alpha occ. eigenvalues -- -10.19372 -10.19146 -10.19009 -10.18958 -1.11912 Alpha occ. eigenvalues -- -1.02874 -0.87944 -0.78387 -0.76723 -0.67512 Alpha occ. eigenvalues -- -0.62799 -0.60004 -0.54771 -0.50603 -0.48841 Alpha occ. eigenvalues -- -0.46902 -0.46304 -0.45643 -0.44180 -0.41542 Alpha occ. eigenvalues -- -0.38535 -0.37645 -0.36263 -0.33629 -0.29357 Alpha occ. eigenvalues -- -0.27639 -0.27392 Alpha virt. eigenvalues -- -0.06563 -0.02867 -0.00441 0.00691 0.02136 Alpha virt. eigenvalues -- 0.03310 0.03577 0.04651 0.04781 0.05209 Alpha virt. eigenvalues -- 0.06933 0.07781 0.07800 0.08525 0.09532 Alpha virt. eigenvalues -- 0.12108 0.12318 0.13471 0.13579 0.13793 Alpha virt. eigenvalues -- 0.13807 0.15013 0.15542 0.16326 0.17393 Alpha virt. eigenvalues -- 0.17801 0.18724 0.19296 0.19612 0.19649 Alpha virt. eigenvalues -- 0.20765 0.21894 0.22172 0.22476 0.23396 Alpha virt. eigenvalues -- 0.23509 0.24427 0.24962 0.25555 0.26484 Alpha virt. eigenvalues -- 0.27405 0.28489 0.28564 0.30282 0.30581 Alpha virt. eigenvalues -- 0.31302 0.32284 0.34265 0.35703 0.38985 Alpha virt. eigenvalues -- 0.42207 0.43676 0.45005 0.45161 0.47352 Alpha virt. eigenvalues -- 0.48777 0.49938 0.50830 0.51962 0.52169 Alpha virt. eigenvalues -- 0.52378 0.53080 0.55559 0.55678 0.58394 Alpha virt. eigenvalues -- 0.58432 0.59718 0.61453 0.61725 0.62268 Alpha virt. eigenvalues -- 0.63443 0.63477 0.63929 0.67472 0.67791 Alpha virt. eigenvalues -- 0.68970 0.70117 0.72000 0.73409 0.75109 Alpha virt. eigenvalues -- 0.76667 0.76993 0.77743 0.78458 0.79875 Alpha virt. eigenvalues -- 0.80765 0.82459 0.82507 0.83472 0.85393 Alpha virt. eigenvalues -- 0.86387 0.92254 0.92548 0.97583 0.99419 Alpha virt. eigenvalues -- 1.00066 1.01328 1.04148 1.04390 1.06572 Alpha virt. eigenvalues -- 1.08414 1.12403 1.13858 1.15128 1.15462 Alpha virt. eigenvalues -- 1.18358 1.19731 1.21788 1.22102 1.25548 Alpha virt. eigenvalues -- 1.26561 1.27845 1.30019 1.30634 1.32854 Alpha virt. eigenvalues -- 1.33081 1.34040 1.35041 1.37846 1.46149 Alpha virt. eigenvalues -- 1.47741 1.49170 1.49974 1.53805 1.54717 Alpha virt. eigenvalues -- 1.55347 1.57191 1.58253 1.60197 1.62921 Alpha virt. eigenvalues -- 1.67292 1.69219 1.73000 1.77131 1.77279 Alpha virt. eigenvalues -- 1.81766 1.84108 1.87692 1.92970 1.92974 Alpha virt. eigenvalues -- 1.97380 2.02210 2.05555 2.13500 2.15383 Alpha virt. eigenvalues -- 2.21279 2.22317 2.30917 2.32331 2.34163 Alpha virt. eigenvalues -- 2.39025 2.51177 2.57495 2.59115 2.62791 Alpha virt. eigenvalues -- 2.64068 2.65995 2.68028 2.69825 2.74072 Alpha virt. eigenvalues -- 2.74989 2.75472 2.75985 2.77042 2.82496 Alpha virt. eigenvalues -- 2.82748 2.85480 2.88068 2.91732 2.95006 Alpha virt. eigenvalues -- 2.97961 3.06973 3.08034 3.09900 3.11909 Alpha virt. eigenvalues -- 3.12420 3.15174 3.17403 3.24991 3.26583 Alpha virt. eigenvalues -- 3.27747 3.28044 3.29181 3.31375 3.33348 Alpha virt. eigenvalues -- 3.36588 3.39868 3.41485 3.44519 3.45342 Alpha virt. eigenvalues -- 3.45677 3.50131 3.53716 3.56056 3.56383 Alpha virt. eigenvalues -- 3.57904 3.60577 3.61249 3.61398 3.62195 Alpha virt. eigenvalues -- 3.67425 3.72940 3.74111 3.75675 3.76017 Alpha virt. eigenvalues -- 3.84249 3.85626 3.86415 3.90645 3.92340 Alpha virt. eigenvalues -- 3.93092 3.96115 4.02067 4.06684 4.12023 Alpha virt. eigenvalues -- 4.13457 4.52341 4.54670 4.63843 4.81262 Alpha virt. eigenvalues -- 4.86039 4.95526 5.04636 5.25739 5.29760 Alpha virt. eigenvalues -- 5.52995 5.84425 6.13127 6.74657 6.80249 Alpha virt. eigenvalues -- 6.87272 6.95488 7.01101 7.07469 7.16621 Alpha virt. eigenvalues -- 7.23484 7.30477 7.37857 23.66944 23.95059 Alpha virt. eigenvalues -- 23.99630 24.05086 24.11923 24.13260 24.17419 Alpha virt. eigenvalues -- 49.93026 50.05032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.732773 0.269908 0.262549 -0.268382 0.176920 -0.374357 2 C 0.269908 5.141263 0.348127 0.102560 -0.331479 0.141065 3 C 0.262549 0.348127 6.638601 -1.741171 0.459122 0.028361 4 C -0.268382 0.102560 -1.741171 8.479503 -0.188136 -0.635921 5 C 0.176920 -0.331479 0.459122 -0.188136 5.597621 -0.047563 6 C -0.374357 0.141065 0.028361 -0.635921 -0.047563 6.718706 7 H -0.077821 0.034160 -0.015881 0.020013 -0.080294 0.463674 8 C -0.051810 0.039363 -0.252017 0.183460 -0.176455 0.193123 9 O 0.077383 -0.004125 0.025205 0.023453 -0.009381 -0.119881 10 O -0.004492 0.000730 0.067142 -0.143357 0.167233 0.031736 11 H 0.004813 -0.000315 -0.011241 -0.012619 -0.044149 0.012573 12 H -0.004694 0.027904 -0.056261 0.463870 -0.082337 0.000740 13 H 0.020196 -0.070604 0.419384 -0.046847 0.020740 -0.007315 14 H -0.066121 0.429769 -0.063298 0.016386 -0.000215 0.020235 15 H 0.438172 -0.071818 0.021811 -0.003647 0.027378 -0.075021 7 8 9 10 11 12 1 C -0.077821 -0.051810 0.077383 -0.004492 0.004813 -0.004694 2 C 0.034160 0.039363 -0.004125 0.000730 -0.000315 0.027904 3 C -0.015881 -0.252017 0.025205 0.067142 -0.011241 -0.056261 4 C 0.020013 0.183460 0.023453 -0.143357 -0.012619 0.463870 5 C -0.080294 -0.176455 -0.009381 0.167233 -0.044149 -0.082337 6 C 0.463674 0.193123 -0.119881 0.031736 0.012573 0.000740 7 H 0.533942 -0.002465 0.004534 0.000424 -0.000071 -0.000345 8 C -0.002465 5.082286 0.324516 0.088960 0.048267 -0.011826 9 O 0.004534 0.324516 8.250311 -0.082759 0.018558 -0.000079 10 O 0.000424 0.088960 -0.082759 8.068357 0.235283 0.007390 11 H -0.000071 0.048267 0.018558 0.235283 0.439371 -0.000563 12 H -0.000345 -0.011826 -0.000079 0.007390 -0.000563 0.546258 13 H 0.000092 0.002206 0.000001 0.000082 -0.000003 -0.005587 14 H -0.000348 0.000541 0.000006 -0.000007 0.000000 -0.000350 15 H -0.005168 0.001512 0.000025 0.000048 -0.000001 0.000086 13 14 15 1 C 0.020196 -0.066121 0.438172 2 C -0.070604 0.429769 -0.071818 3 C 0.419384 -0.063298 0.021811 4 C -0.046847 0.016386 -0.003647 5 C 0.020740 -0.000215 0.027378 6 C -0.007315 0.020235 -0.075021 7 H 0.000092 -0.000348 -0.005168 8 C 0.002206 0.000541 0.001512 9 O 0.000001 0.000006 0.000025 10 O 0.000082 -0.000007 0.000048 11 H -0.000003 0.000000 -0.000001 12 H -0.005587 -0.000350 0.000086 13 H 0.583487 -0.005673 -0.000378 14 H -0.005673 0.583300 -0.005612 15 H -0.000378 -0.005612 0.581162 Mulliken charges: 1 1 C -0.135038 2 C -0.056508 3 C -0.130432 4 C -0.249165 5 C 0.510996 6 C -0.350155 7 H 0.125554 8 C 0.530340 9 O -0.507767 10 O -0.436772 11 H 0.310097 12 H 0.115794 13 H 0.090219 14 H 0.091387 15 H 0.091450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043588 2 C 0.034880 3 C -0.040213 4 C -0.133371 5 C 0.510996 6 C -0.224602 8 C 0.530340 9 O -0.507767 10 O -0.126675 Electronic spatial extent (au): = 1176.4632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1789 Y= -1.7777 Z= 0.0000 Tot= 2.1331 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2202 YY= -46.7349 ZZ= -54.8563 XY= -5.9868 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0503 YY= 3.5356 ZZ= -4.5858 XY= -5.9868 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0426 YYY= 11.6357 ZZZ= 0.0000 XYY= -22.7908 XXY= -2.1744 XXZ= 0.0000 XZZ= -1.3702 YZZ= 11.6387 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6479 YYYY= -943.8105 ZZZZ= -60.7497 XXXY= 38.0389 XXXZ= 0.0000 YYYX= -39.9787 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.5713 XXZZ= -85.5324 YYZZ= -199.7874 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.7454 N-N= 4.054270737627D+02 E-N=-1.793990369500D+03 KE= 4.193374786204D+02 Symmetry A' KE= 4.045193395212D+02 Symmetry A" KE= 1.481813909924D+01 1\1\GINC-COMPUTE-0-13\SP\RB3LYP\6-311+G(2d,p)\C7H6O2\ZDANOVSKAIA\11-Ja n-2018\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\Benzoic acid\\ 0,1\C\C,1,1.392911587\C,2,1.392087156,1,120.1349238\C,3,1.38886482,2,1 20.1058496,1,0.,0\C,4,1.397675147,3,119.8702629,2,0.,0\C,1,1.3873716,2 ,119.9757906,3,0.,0\H,6,1.082288731,1,121.2504662,2,180.,0\C,5,1.48467 7901,6,118.0334169,1,180.,0\O,8,1.208044552,5,124.9994297,6,0.,0\O,8,1 .35786741,5,113.1937554,6,180.,0\H,10,0.969312958,8,106.20225,5,180.,0 \H,4,1.08141134,5,119.6724905,6,180.,0\H,3,1.083306763,4,119.832787,5, 180.,0\H,2,1.083697259,1,119.9541928,6,180.,0\H,1,1.08321529,2,120.103 4515,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-420.9589023\RMS D=8.797e-09\Dipole=-0.2899745,0.,0.7875381\Quadrupole=6.2273626,-3.409 4473,-2.8179153,0.,0.4595132,0.\PG=CS [SG(C7H6O2)]\\@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 13 minutes 11.6 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 11 20:42:45 2018.