Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124602/Gau-27772.inp" -scrdir="/scratch/webmo-13362/124602/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27773. 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. 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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 25-May-2017 ****************************************** %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; --------------- 1. 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 H 9 B9 8 A8 5 D7 0 O 8 B10 5 A9 6 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 1.39285 B2 1.39189 B3 1.38908 B4 1.39728 B5 1.3874 B6 1.08224 B7 1.48488 B8 1.35776 B9 0.96944 B10 1.20825 B11 1.08137 B12 1.08327 B13 1.0837 B14 1.08321 A1 120.1324 A2 120.09327 A3 119.87611 A4 119.98164 A5 121.21336 A6 118.05311 A7 113.24911 A8 106.20643 A9 124.98839 A10 119.7031 A11 119.83952 A12 119.95033 A13 120.10114 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 0. 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 1.392851 3 6 0 1.203800 0.000000 2.091579 4 6 0 2.409504 0.000000 1.401783 5 6 0 2.411986 0.000000 0.004508 6 6 0 1.201750 0.000000 -0.693317 7 1 0 1.225013 0.000000 -1.775304 8 6 0 3.671523 0.000000 -0.781898 9 8 0 4.786828 0.000000 -0.007553 10 1 0 5.539990 0.000000 -0.617925 11 8 0 3.734955 0.000000 -1.988486 12 1 0 3.347832 0.000000 1.939274 13 1 0 1.202567 0.000000 3.174845 14 1 0 -0.938979 0.000000 1.933886 15 1 0 -0.937131 0.000000 -0.543261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392851 0.000000 3 C 2.413263 1.391889 0.000000 4 C 2.787599 2.409521 1.389079 0.000000 5 C 2.411991 2.783015 2.411551 1.397277 0.000000 6 C 1.387404 2.407550 2.784897 2.418288 1.397008 7 H 2.156934 3.396743 3.866942 3.390708 2.139307 8 C 3.753857 4.267272 3.787681 2.522133 1.484879 9 O 4.786834 4.987470 4.152643 2.763675 2.374872 10 H 5.574345 5.893616 5.113116 3.725475 3.189331 11 O 4.231308 5.038187 4.801424 3.640157 2.392127 12 H 3.868948 3.392131 2.149434 1.081367 2.149216 13 H 3.394969 2.149808 1.083267 2.144865 3.393190 14 H 2.149789 1.083697 2.148574 3.390497 3.866713 15 H 1.083211 2.150986 3.394991 3.870809 3.393617 6 7 8 9 10 6 C 0.000000 7 H 1.082237 0.000000 8 C 2.471361 2.640505 0.000000 9 O 3.650077 3.976364 1.357761 0.000000 10 H 4.338895 4.467499 1.875648 0.969436 0.000000 11 O 2.845099 2.518978 1.208254 2.242885 2.266405 12 H 3.396499 4.278370 2.740357 2.420919 3.368208 13 H 3.868163 4.950201 4.663857 4.793181 5.761800 14 H 3.388940 4.294293 5.350907 6.045995 6.963388 15 H 2.144138 2.488534 4.614828 5.748973 6.477551 11 12 13 14 15 11 O 0.000000 12 H 3.946792 0.000000 13 H 5.750911 2.475640 0.000000 14 H 6.101693 4.286814 2.475116 0.000000 15 H 4.890507 4.952159 4.289828 2.477147 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 1.431713 -1.720809 0.000000 2 6 0 0.309240 -2.545483 0.000000 3 6 0 -0.966594 -1.989063 0.000000 4 6 0 -1.124569 -0.608996 0.000000 5 6 0 0.000000 0.220298 0.000000 6 6 0 1.278917 -0.341844 0.000000 7 1 0 2.137097 0.317523 0.000000 8 6 0 -0.111992 1.700948 0.000000 9 8 0 -1.396368 2.141281 0.000000 10 1 0 -1.350410 3.109627 0.000000 11 8 0 0.822819 2.466459 0.000000 12 1 0 -2.113285 -0.171051 0.000000 13 1 0 -1.838849 -2.631433 0.000000 14 1 0 0.429178 -3.622523 0.000000 15 1 0 2.424370 -2.154374 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8943534 1.2274846 0.9333093 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 405.4286216717 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. NBasis= 279 RedAO= T EigKep= 4.26D-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) = -420.958902939 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 0.15389814D+03 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= 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 3.34D+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= 5.05D-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= 3.37D-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 4.75D-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 = 50.1164 Anisotropy = 185.5564 XX= -46.1024 YX= 36.3192 ZX= 0.0000 XY= 35.0832 YY= 22.6308 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 173.8206 Eigenvalues: -61.2902 37.8186 173.8206 2 C Isotropic = 44.8124 Anisotropy = 193.6242 XX= 28.9963 YX= 10.5795 ZX= 0.0000 XY= 11.0515 YY= -68.4542 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 173.8952 Eigenvalues: -69.6401 30.1822 173.8952 3 C Isotropic = 50.6509 Anisotropy = 184.6404 XX= -25.5615 YX= -48.2654 ZX= 0.0000 XY= -46.9292 YY= 3.7696 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 173.7445 Eigenvalues: -60.7014 38.9095 173.7445 4 C Isotropic = 47.4959 Anisotropy = 189.6087 XX= -43.8656 YX= 23.8840 ZX= 0.0000 XY= 36.3265 YY= 12.4516 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 173.9017 Eigenvalues: -56.9287 25.5147 173.9017 5 C Isotropic = 49.0493 Anisotropy = 164.6922 XX= 35.6661 YX= 8.9706 ZX= 0.0000 XY= 6.6188 YY= -47.3623 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 158.8440 Eigenvalues: -48.0878 36.3915 158.8440 6 C Isotropic = 45.9397 Anisotropy = 197.5207 XX= -36.4228 YX= -39.2696 ZX= 0.0000 XY= -43.9339 YY= -3.3784 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 177.6201 Eigenvalues: -64.6632 24.8620 177.6201 7 H Isotropic = 23.2958 Anisotropy = 7.5717 XX= 23.7185 YX= -2.6961 ZX= 0.0000 XY= -3.1188 YY= 26.5160 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.6531 Eigenvalues: 19.6531 21.8908 28.3437 8 C Isotropic = 11.1524 Anisotropy = 84.2485 XX= -13.2091 YX= 82.3342 ZX= 0.0000 XY= 53.9898 YY= -20.6518 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 67.3180 Eigenvalues: -85.1939 51.3330 67.3180 9 O Isotropic = 126.7136 Anisotropy = 187.5644 XX= 206.7589 YX= -146.7943 ZX= 0.0000 XY= -54.5172 YY= 26.5981 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 146.7838 Eigenvalues: -18.3995 146.7838 251.7565 10 H Isotropic = 26.1707 Anisotropy = 9.7790 XX= 24.0278 YX= -5.2644 ZX= 0.0000 XY= -1.0389 YY= 31.5434 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 22.9410 Eigenvalues: 22.8811 22.9410 32.6900 11 O Isotropic = -69.8780 Anisotropy = 525.2433 XX= -281.7041 YX= -28.9478 ZX= 0.0000 XY= -5.8929 YY= -208.2141 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 280.2842 Eigenvalues: -285.6244 -204.2938 280.2842 12 H Isotropic = 23.5044 Anisotropy = 8.1292 XX= 22.6868 YX= 1.5578 ZX= 0.0000 XY= 2.5455 YY= 28.2490 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.5775 Eigenvalues: 19.5775 22.0119 28.9239 13 H Isotropic = 24.2627 Anisotropy = 5.4558 XX= 25.0918 YX= -1.9471 ZX= 0.0000 XY= -1.8069 YY= 26.6453 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.0510 Eigenvalues: 21.0510 23.8372 27.8999 14 H Isotropic = 24.0914 Anisotropy = 5.5091 XX= 27.7171 YX= 0.4226 ZX= 0.0000 XY= 0.4912 YY= 23.3259 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.2313 Eigenvalues: 21.2313 23.2788 27.7641 15 H Isotropic = 24.2574 Anisotropy = 5.4363 XX= 24.3700 YX= 1.4481 ZX= 0.0000 XY= 1.2811 YY= 27.3514 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.0509 Eigenvalues: 21.0509 23.8397 27.8816 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 -- -19.17900 -19.11989 -10.31418 -10.20100 -10.19413 Alpha occ. eigenvalues -- -10.19370 -10.19145 -10.19009 -10.18957 -1.11911 Alpha occ. eigenvalues -- -1.02859 -0.87952 -0.78392 -0.76724 -0.67510 Alpha occ. eigenvalues -- -0.62803 -0.60010 -0.54776 -0.50600 -0.48840 Alpha occ. eigenvalues -- -0.46908 -0.46302 -0.45647 -0.44180 -0.41540 Alpha occ. eigenvalues -- -0.38540 -0.37640 -0.36271 -0.33622 -0.29350 Alpha occ. eigenvalues -- -0.27645 -0.27392 Alpha virt. eigenvalues -- -0.06559 -0.02870 -0.00442 0.00691 0.02136 Alpha virt. eigenvalues -- 0.03310 0.03574 0.04650 0.04780 0.05208 Alpha virt. eigenvalues -- 0.06933 0.07781 0.07800 0.08525 0.09531 Alpha virt. eigenvalues -- 0.12109 0.12318 0.13472 0.13579 0.13793 Alpha virt. eigenvalues -- 0.13807 0.15010 0.15542 0.16325 0.17391 Alpha virt. eigenvalues -- 0.17801 0.18724 0.19298 0.19611 0.19647 Alpha virt. eigenvalues -- 0.20766 0.21894 0.22172 0.22475 0.23395 Alpha virt. eigenvalues -- 0.23509 0.24428 0.24963 0.25555 0.26485 Alpha virt. eigenvalues -- 0.27408 0.28490 0.28561 0.30286 0.30582 Alpha virt. eigenvalues -- 0.31306 0.32289 0.34265 0.35710 0.38987 Alpha virt. eigenvalues -- 0.42207 0.43678 0.45006 0.45158 0.47340 Alpha virt. eigenvalues -- 0.48781 0.49936 0.50834 0.51961 0.52167 Alpha virt. eigenvalues -- 0.52377 0.53082 0.55549 0.55675 0.58394 Alpha virt. eigenvalues -- 0.58428 0.59717 0.61455 0.61724 0.62271 Alpha virt. eigenvalues -- 0.63444 0.63480 0.63933 0.67472 0.67792 Alpha virt. eigenvalues -- 0.68971 0.70115 0.72002 0.73414 0.75113 Alpha virt. eigenvalues -- 0.76671 0.76994 0.77743 0.78457 0.79880 Alpha virt. eigenvalues -- 0.80765 0.82463 0.82510 0.83469 0.85391 Alpha virt. eigenvalues -- 0.86386 0.92254 0.92550 0.97586 0.99416 Alpha virt. eigenvalues -- 1.00071 1.01334 1.04152 1.04376 1.06571 Alpha virt. eigenvalues -- 1.08415 1.12404 1.13859 1.15127 1.15460 Alpha virt. eigenvalues -- 1.18359 1.19741 1.21788 1.22107 1.25549 Alpha virt. eigenvalues -- 1.26553 1.27849 1.30019 1.30647 1.32857 Alpha virt. eigenvalues -- 1.33092 1.34041 1.35052 1.37843 1.46144 Alpha virt. eigenvalues -- 1.47743 1.49166 1.49975 1.53820 1.54729 Alpha virt. eigenvalues -- 1.55346 1.57188 1.58284 1.60206 1.62927 Alpha virt. eigenvalues -- 1.67292 1.69228 1.72994 1.77133 1.77251 Alpha virt. eigenvalues -- 1.81771 1.84104 1.87700 1.92959 1.92970 Alpha virt. eigenvalues -- 1.97382 2.02197 2.05558 2.13475 2.15379 Alpha virt. eigenvalues -- 2.21274 2.22319 2.30918 2.32324 2.34162 Alpha virt. eigenvalues -- 2.39035 2.51185 2.57479 2.59127 2.62795 Alpha virt. eigenvalues -- 2.64096 2.66008 2.68046 2.69814 2.74065 Alpha virt. eigenvalues -- 2.74989 2.75481 2.75983 2.77033 2.82496 Alpha virt. eigenvalues -- 2.82747 2.85502 2.88077 2.91725 2.95007 Alpha virt. eigenvalues -- 2.97959 3.06964 3.08029 3.09909 3.11915 Alpha virt. eigenvalues -- 3.12427 3.15172 3.17413 3.24998 3.26575 Alpha virt. eigenvalues -- 3.27748 3.28039 3.29172 3.31382 3.33343 Alpha virt. eigenvalues -- 3.36576 3.39883 3.41494 3.44511 3.45324 Alpha virt. eigenvalues -- 3.45675 3.50120 3.53713 3.56043 3.56380 Alpha virt. eigenvalues -- 3.57909 3.60579 3.61263 3.61386 3.62194 Alpha virt. eigenvalues -- 3.67435 3.72951 3.74118 3.75696 3.76011 Alpha virt. eigenvalues -- 3.84252 3.85617 3.86444 3.90659 3.92326 Alpha virt. eigenvalues -- 3.93103 3.96112 4.02081 4.06670 4.12056 Alpha virt. eigenvalues -- 4.13466 4.52348 4.54687 4.63861 4.81313 Alpha virt. eigenvalues -- 4.86032 4.95524 5.04637 5.25762 5.29796 Alpha virt. eigenvalues -- 5.52951 5.84394 6.13100 6.74668 6.80249 Alpha virt. eigenvalues -- 6.87280 6.95492 7.01099 7.07458 7.16605 Alpha virt. eigenvalues -- 7.23493 7.30476 7.37872 23.66933 23.95101 Alpha virt. eigenvalues -- 23.99625 24.05105 24.11965 24.13243 24.17448 Alpha virt. eigenvalues -- 49.93016 50.05025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.732946 0.269480 0.262804 -0.268591 0.177440 -0.374822 2 C 0.269480 5.141650 0.347735 0.102993 -0.332037 0.141509 3 C 0.262804 0.347735 6.640790 -1.741984 0.458657 0.027766 4 C -0.268591 0.102993 -1.741984 8.479427 -0.188309 -0.636006 5 C 0.177440 -0.332037 0.458657 -0.188309 5.599565 -0.048540 6 C -0.374822 0.141509 0.027766 -0.636006 -0.048540 6.720523 7 H -0.077993 0.034161 -0.015864 0.019961 -0.080302 0.463930 8 C -0.051982 0.039526 -0.252128 0.184121 -0.177448 0.193591 9 O -0.004428 0.000702 0.067268 -0.143530 0.167065 0.031824 10 H 0.004806 -0.000310 -0.011255 -0.012633 -0.044110 0.012603 11 O 0.077311 -0.004129 0.025197 0.023866 -0.009180 -0.120395 12 H -0.004696 0.027893 -0.056554 0.464169 -0.082390 0.000749 13 H 0.020216 -0.070600 0.419450 -0.046905 0.020751 -0.007338 14 H -0.066119 0.429785 -0.063298 0.016359 -0.000226 0.020257 15 H 0.438249 -0.071850 0.021829 -0.003646 0.027442 -0.075142 7 8 9 10 11 12 1 C -0.077993 -0.051982 -0.004428 0.004806 0.077311 -0.004696 2 C 0.034161 0.039526 0.000702 -0.000310 -0.004129 0.027893 3 C -0.015864 -0.252128 0.067268 -0.011255 0.025197 -0.056554 4 C 0.019961 0.184121 -0.143530 -0.012633 0.023866 0.464169 5 C -0.080302 -0.177448 0.167065 -0.044110 -0.009180 -0.082390 6 C 0.463930 0.193591 0.031824 0.012603 -0.120395 0.000749 7 H 0.533934 -0.002481 0.000423 -0.000072 0.004538 -0.000344 8 C -0.002481 5.082180 0.089165 0.048205 0.324689 -0.011775 9 O 0.000423 0.089165 8.068321 0.235343 -0.082763 0.007396 10 H -0.000072 0.048205 0.235343 0.439259 0.018544 -0.000562 11 O 0.004538 0.324689 -0.082763 0.018544 8.250342 -0.000080 12 H -0.000344 -0.011775 0.007396 -0.000562 -0.000080 0.546246 13 H 0.000092 0.002209 0.000082 -0.000003 0.000001 -0.005579 14 H -0.000348 0.000535 -0.000007 0.000000 0.000006 -0.000350 15 H -0.005170 0.001513 0.000048 -0.000001 0.000025 0.000086 13 14 15 1 C 0.020216 -0.066119 0.438249 2 C -0.070600 0.429785 -0.071850 3 C 0.419450 -0.063298 0.021829 4 C -0.046905 0.016359 -0.003646 5 C 0.020751 -0.000226 0.027442 6 C -0.007338 0.020257 -0.075142 7 H 0.000092 -0.000348 -0.005170 8 C 0.002209 0.000535 0.001513 9 O 0.000082 -0.000007 0.000048 10 H -0.000003 0.000000 -0.000001 11 O 0.000001 0.000006 0.000025 12 H -0.005579 -0.000350 0.000086 13 H 0.583460 -0.005677 -0.000378 14 H -0.005677 0.583339 -0.005615 15 H -0.000378 -0.005615 0.581177 Mulliken charges: 1 1 C -0.134621 2 C -0.056508 3 C -0.130412 4 C -0.249293 5 C 0.511622 6 C -0.350509 7 H 0.125536 8 C 0.530080 9 O -0.436910 10 H 0.310185 11 O -0.507972 12 H 0.115789 13 H 0.090219 14 H 0.091360 15 H 0.091434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043187 2 C 0.034851 3 C -0.040193 4 C -0.133504 5 C 0.511622 6 C -0.224973 8 C 0.530080 9 O -0.126724 11 O -0.507972 Electronic spatial extent (au): = 1176.5382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1768 Y= -1.7813 Z= 0.0000 Tot= 2.1350 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2065 YY= -46.7518 ZZ= -54.8552 XY= -5.9896 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0647 YY= 3.5194 ZZ= -4.5840 XY= -5.9896 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0594 YYY= 11.5592 ZZZ= 0.0000 XYY= -22.8143 XXY= -2.1308 XXZ= 0.0000 XZZ= -1.3853 YZZ= 11.6351 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7523 YYYY= -944.0850 ZZZZ= -60.7463 XXXY= 38.4562 XXXZ= 0.0000 YYYX= -39.6536 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.4157 XXZZ= -85.5556 YYZZ= -199.7783 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.8926 N-N= 4.054286216717D+02 E-N=-1.793994037653D+03 KE= 4.193381873330D+02 Symmetry A' KE= 4.045200246417D+02 Symmetry A" KE= 1.481816269130D+01 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-311+G(2d,p)\C7H6O2\ZDANOVSKAIA\25-Ma y-2017\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\1. Benzoic Aci d\\0,1\C\C,1,1.392850617\C,2,1.391889224,1,120.1324019\C,3,1.3890792,2 ,120.0932745,1,0.,0\C,4,1.397277343,3,119.8761063,2,0.,0\C,1,1.3874044 43,2,119.9816385,3,0.,0\H,6,1.082237383,1,121.2133618,2,180.,0\C,5,1.4 84879332,6,118.0531135,1,180.,0\O,8,1.357760973,5,113.2491148,6,180.,0 \H,9,0.969435977,8,106.2064306,5,180.,0\O,8,1.208254401,5,124.9883888, 6,0.,0\H,4,1.08136726,5,119.7031009,6,180.,0\H,3,1.083267281,4,119.839 5229,5,180.,0\H,2,1.083697396,1,119.9503323,6,180.,0\H,1,1.083211212,2 ,120.1011355,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-420.958 9029\RMSD=8.809e-09\Dipole=-0.2906487,0.,0.788065\Quadrupole=6.2263333 ,-3.4081112,-2.818222,0.,0.460204,0.\PG=CS [SG(C7H6O2)]\\@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 13 minutes 10.8 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu May 25 10:27:51 2017.