Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608875/Gau-5302.inp" -scrdir="/scratch/webmo-5066/608875/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5303. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 3-Mar-2019 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,74=-5/1,2,3,8; 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; ------------------- p-aminobenzoic acid ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 C 5 B9 4 A8 3 D7 0 O 10 B10 5 A9 4 D8 0 H 11 B11 10 A10 5 D9 0 O 10 B12 5 A11 4 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 2 A13 7 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.52 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.09 B9 1.54 B10 1.5 B11 1.05 B12 1.275 B13 1.09 B14 1.09 B15 1.07 B16 1.07 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 120. D1 -180. D2 0. D3 0. D4 0. D5 180. D6 -180. D7 -180. D8 -180. D9 -180. D10 0. D11 -180. D12 180. D13 0. D14 -180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.520000 3 6 0 1.233653 0.000000 2.232250 4 6 0 1.233653 -0.000000 3.656750 5 6 0 0.000000 -0.000000 4.369000 6 6 0 -1.233653 -0.000000 3.656750 7 6 0 -1.233653 -0.000000 2.232250 8 1 0 -2.177621 -0.000000 1.687250 9 1 0 -2.177621 -0.000000 4.201750 10 6 0 0.000000 -0.000000 5.909000 11 8 0 -1.299038 -0.000000 6.659000 12 1 0 -1.299038 -0.000000 7.709000 13 8 0 1.104182 -0.000000 6.546500 14 1 0 2.177621 -0.000000 4.201750 15 1 0 2.177621 0.000000 1.687250 16 1 0 0.926647 0.000000 -0.535000 17 1 0 -0.926647 0.000000 -0.535000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520000 0.000000 3 C 2.550459 1.424500 0.000000 4 C 3.859238 2.467306 1.424500 0.000000 5 C 4.369000 2.849000 2.467306 1.424500 0.000000 6 C 3.859238 2.467306 2.849000 2.467306 1.424500 7 C 2.550459 1.424500 2.467306 2.849000 2.467306 8 H 2.754786 2.184034 3.454536 3.939000 3.454536 9 H 4.732519 3.454536 3.939000 3.454536 2.184034 10 C 5.909000 4.389000 3.878194 2.567982 1.540000 11 O 6.784525 5.300643 5.100063 3.927853 2.632793 12 H 7.817684 6.323861 6.034013 4.778625 3.583727 13 O 6.638967 5.146350 4.316192 2.892649 2.441460 14 H 4.732519 3.454536 2.184034 1.090000 2.184034 15 H 2.754786 2.184034 1.090000 2.184034 3.454536 16 H 1.070000 2.254263 2.784228 4.202978 4.990781 17 H 1.070000 2.254263 3.510637 4.715683 4.990781 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 H 1.090000 2.184034 2.514500 0.000000 10 C 2.567982 3.878194 4.750285 2.767081 0.000000 11 O 3.002962 4.427233 5.048783 2.609595 1.500000 12 H 4.052777 5.477140 6.085506 3.615620 2.219797 13 O 3.717006 4.906957 5.863663 4.033371 1.275000 14 H 3.454536 3.939000 5.029000 4.355242 2.767081 15 H 3.939000 3.454536 4.355242 5.029000 4.750285 16 H 4.715683 3.510637 3.817705 5.663328 6.510285 17 H 4.202978 2.784228 2.550163 4.899157 6.510285 11 12 13 14 15 11 O 0.000000 12 H 1.050000 0.000000 13 O 2.405852 2.669621 0.000000 14 H 4.257374 4.938417 2.578783 0.000000 15 H 6.066750 6.953318 4.976402 2.514500 0.000000 16 H 7.530426 8.539158 7.083725 4.899157 2.550163 17 H 7.203632 8.252406 7.366947 5.663328 3.817705 16 17 16 H 0.000000 17 H 1.853294 0.000000 Stoichiometry C7H7NO2 Framework group CS[SG(C7H7NO2)] Deg. of freedom 31 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 7 0 -0.039693 3.687736 0.000000 2 6 0 -0.039693 2.167736 0.000000 3 6 0 -1.273346 1.455486 0.000000 4 6 0 -1.273346 0.030986 0.000000 5 6 0 -0.039693 -0.681264 -0.000000 6 6 0 1.193960 0.030986 0.000000 7 6 0 1.193960 1.455486 0.000000 8 1 0 2.137928 2.000486 0.000000 9 1 0 2.137928 -0.514014 -0.000000 10 6 0 -0.039693 -2.221264 -0.000000 11 8 0 1.259345 -2.971264 -0.000000 12 1 0 1.259345 -4.021264 -0.000000 13 8 0 -1.143875 -2.858764 -0.000000 14 1 0 -2.217314 -0.514014 -0.000000 15 1 0 -2.217314 2.000486 0.000000 16 1 0 -0.966340 4.222736 0.000000 17 1 0 0.886954 4.222736 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5723328 0.7268268 0.6039476 Standard basis: 6-31G(d) (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 124 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 467.9594931591 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 164 RedAO= T EigKep= 5.09D-04 NBF= 124 40 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 124 40 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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") (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') 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(RB3LYP) = -476.117846290 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0125 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 164 NOA= 36 NOB= 36 NVA= 128 NVB= 128 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= 17 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 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.54D-13 3.33D-08 XBig12= 1.82D+01 9.85D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.54D-13 3.33D-08 XBig12= 4.00D-02 9.44D-02. 3 vectors produced by pass 2 Test12= 1.54D-13 3.33D-08 XBig12= 1.71D-04 4.43D-03. 3 vectors produced by pass 3 Test12= 1.54D-13 3.33D-08 XBig12= 3.67D-07 2.38D-04. 3 vectors produced by pass 4 Test12= 1.54D-13 3.33D-08 XBig12= 1.46D-09 1.64D-05. 3 vectors produced by pass 5 Test12= 1.54D-13 3.33D-08 XBig12= 4.15D-12 6.13D-07. 2 vectors produced by pass 6 Test12= 1.54D-13 3.33D-08 XBig12= 1.25D-14 3.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 N Isotropic = 161.3222 Anisotropy = 92.8046 XX= 118.1126 YX= -0.1247 ZX= 0.0000 XY= 0.1912 YY= 223.1919 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 142.6622 Eigenvalues: 118.1126 142.6622 223.1919 2 C Isotropic = 34.1886 Anisotropy = 147.9397 XX= 10.7096 YX= -0.7663 ZX= 0.0000 XY= -0.3000 YY= -40.9590 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 132.8151 Eigenvalues: -40.9645 10.7151 132.8151 3 C Isotropic = 76.3688 Anisotropy = 134.7246 XX= 8.7659 YX= 29.2275 ZX= -0.0000 XY= 24.8509 YY= 54.1553 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 166.1852 Eigenvalues: -3.8405 66.7617 166.1852 4 C Isotropic = 57.4040 Anisotropy = 173.0901 XX= -25.4544 YX= -22.0551 ZX= 0.0000 XY= -31.6115 YY= 24.8689 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 172.7974 Eigenvalues: -37.0777 36.4922 172.7974 5 C Isotropic = 66.0526 Anisotropy = 128.8156 XX= 54.6094 YX= 3.9195 ZX= -0.0000 XY= 8.7076 YY= -8.3812 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 151.9297 Eigenvalues: -9.0078 55.2359 151.9297 6 C Isotropic = 58.2641 Anisotropy = 172.9485 XX= -20.7622 YX= 24.4475 ZX= -0.0000 XY= 35.0630 YY= 21.9915 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 173.5631 Eigenvalues: -36.0234 37.2527 173.5631 7 C Isotropic = 77.1549 Anisotropy = 134.1160 XX= 10.5836 YX= -29.4264 ZX= 0.0000 XY= -24.6069 YY= 54.3154 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 166.5655 Eigenvalues: -2.3070 67.2061 166.5655 8 H Isotropic = 25.6253 Anisotropy = 5.9090 XX= 26.2748 YX= -1.8082 ZX= -0.0000 XY= -1.6990 YY= 28.6299 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.9712 Eigenvalues: 21.9712 25.3401 29.5646 9 H Isotropic = 24.1663 Anisotropy = 6.9950 XX= 24.0347 YX= 1.4305 ZX= 0.0000 XY= 2.2639 YY= 28.1180 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 20.3461 Eigenvalues: 20.3461 23.3231 28.8296 10 C Isotropic = 8.6723 Anisotropy = 96.5600 XX= 16.3173 YX= 102.9618 ZX= -0.0000 XY= 58.6418 YY= -42.0456 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 51.7453 Eigenvalues: -98.7739 51.7453 73.0456 11 O Isotropic = 87.9685 Anisotropy = 225.9860 XX= 166.9648 YX= -211.4808 ZX= 0.0000 XY= -57.7908 YY= -14.3261 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 111.2669 Eigenvalues: -85.9872 111.2669 238.6259 12 H Isotropic = 24.3393 Anisotropy = 9.9027 XX= 22.0827 YX= -6.3090 ZX= -0.0000 XY= -3.6166 YY= 28.1608 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 22.7745 Eigenvalues: 19.3024 22.7745 30.9411 13 O Isotropic = -149.6125 Anisotropy = 581.9826 XX= -385.3805 YX= -14.4358 ZX= 0.0000 XY= -20.8738 YY= -301.8328 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 238.3759 Eigenvalues: -388.9581 -298.2553 238.3759 14 H Isotropic = 23.9727 Anisotropy = 6.0909 XX= 24.2164 YX= -1.5136 ZX= -0.0000 XY= -1.5347 YY= 27.4246 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.2770 Eigenvalues: 20.2770 23.6078 28.0332 15 H Isotropic = 25.5032 Anisotropy = 5.9434 XX= 26.1777 YX= 1.8838 ZX= 0.0000 XY= 1.7199 YY= 28.4779 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.8539 Eigenvalues: 21.8539 25.1902 29.4654 16 H Isotropic = 27.2011 Anisotropy = 10.0148 XX= 29.8918 YX= -2.1692 ZX= -0.0000 XY= -5.2760 YY= 30.4009 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.3107 Eigenvalues: 21.3107 26.4151 33.8777 17 H Isotropic = 27.1977 Anisotropy = 10.0222 XX= 29.8877 YX= 2.1612 ZX= 0.0000 XY= 5.2650 YY= 30.4251 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.2804 Eigenvalues: 21.2804 26.4336 33.8792 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17768 -19.13308 -14.36151 -10.32979 -10.26005 Alpha occ. eigenvalues -- -10.21709 -10.21113 -10.21011 -10.20522 -10.20408 Alpha occ. eigenvalues -- -1.02827 -0.96514 -0.88326 -0.83309 -0.74827 Alpha occ. eigenvalues -- -0.74221 -0.63297 -0.61655 -0.57244 -0.51943 Alpha occ. eigenvalues -- -0.50360 -0.48886 -0.45121 -0.44192 -0.43499 Alpha occ. eigenvalues -- -0.42504 -0.40291 -0.38344 -0.36930 -0.36474 Alpha occ. eigenvalues -- -0.34960 -0.30296 -0.29028 -0.25987 -0.25571 Alpha occ. eigenvalues -- -0.21404 Alpha virt. eigenvalues -- -0.04469 -0.01471 0.03937 0.04743 0.04860 Alpha virt. eigenvalues -- 0.09538 0.10767 0.15018 0.15753 0.15758 Alpha virt. eigenvalues -- 0.17509 0.18537 0.20463 0.25450 0.27297 Alpha virt. eigenvalues -- 0.30592 0.30998 0.34451 0.35898 0.48214 Alpha virt. eigenvalues -- 0.51173 0.51267 0.52513 0.54332 0.55310 Alpha virt. eigenvalues -- 0.57375 0.57571 0.59356 0.59493 0.59974 Alpha virt. eigenvalues -- 0.61360 0.63991 0.64003 0.64877 0.65123 Alpha virt. eigenvalues -- 0.70816 0.74517 0.76591 0.78269 0.80691 Alpha virt. eigenvalues -- 0.81685 0.81913 0.83485 0.83854 0.85459 Alpha virt. eigenvalues -- 0.85767 0.88848 0.93628 0.93871 0.96106 Alpha virt. eigenvalues -- 0.96857 0.99603 1.01573 1.03796 1.05557 Alpha virt. eigenvalues -- 1.11004 1.13209 1.14347 1.20301 1.23711 Alpha virt. eigenvalues -- 1.24053 1.31070 1.32864 1.35484 1.36254 Alpha virt. eigenvalues -- 1.40743 1.41719 1.44128 1.46063 1.46269 Alpha virt. eigenvalues -- 1.49905 1.50776 1.57689 1.64458 1.67319 Alpha virt. eigenvalues -- 1.67684 1.73346 1.73820 1.75191 1.76851 Alpha virt. eigenvalues -- 1.78842 1.79193 1.86128 1.88462 1.92635 Alpha virt. eigenvalues -- 1.93240 1.94817 1.97919 1.99343 2.02302 Alpha virt. eigenvalues -- 2.06772 2.09085 2.11321 2.13315 2.16271 Alpha virt. eigenvalues -- 2.20844 2.25550 2.26793 2.29785 2.30611 Alpha virt. eigenvalues -- 2.32155 2.39545 2.39800 2.41637 2.52940 Alpha virt. eigenvalues -- 2.56812 2.59535 2.61213 2.61433 2.69647 Alpha virt. eigenvalues -- 2.74539 2.79147 2.82253 2.88110 2.94227 Alpha virt. eigenvalues -- 2.95525 3.09887 3.32520 3.73422 3.80811 Alpha virt. eigenvalues -- 4.02425 4.06805 4.09704 4.14358 4.27767 Alpha virt. eigenvalues -- 4.32012 4.43313 4.67970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.038326 0.287123 -0.052219 0.003599 0.000188 0.003641 2 C 0.287123 4.485211 0.514565 -0.015111 -0.025833 -0.018335 3 C -0.052219 0.514565 5.029697 0.481565 -0.032094 -0.035636 4 C 0.003599 -0.015111 0.481565 5.002394 0.507025 -0.071655 5 C 0.000188 -0.025833 -0.032094 0.507025 4.896812 0.482297 6 C 0.003641 -0.018335 -0.035636 -0.071655 0.482297 5.015296 7 C -0.052276 0.521460 -0.045722 -0.035876 -0.028133 0.492529 8 H -0.006647 -0.039994 0.004982 0.000336 0.003062 -0.035631 9 H -0.000062 0.003000 0.000388 0.004227 -0.032896 0.356519 10 C 0.000000 0.000189 0.005225 -0.034344 0.324517 -0.033910 11 O -0.000000 -0.000003 -0.000006 0.002604 -0.057736 0.001910 12 H 0.000000 0.000000 -0.000000 -0.000049 0.004532 -0.000420 13 O -0.000000 -0.000011 0.000815 0.000740 -0.074985 0.003497 14 H -0.000061 0.002891 -0.036808 0.351977 -0.033173 0.004769 15 H -0.006551 -0.039620 0.353081 -0.036437 0.003111 0.000415 16 H 0.310199 -0.018336 -0.002418 -0.000106 0.000001 -0.000077 17 H 0.310251 -0.018331 0.002743 -0.000078 0.000001 -0.000097 7 8 9 10 11 12 1 N -0.052276 -0.006647 -0.000062 0.000000 -0.000000 0.000000 2 C 0.521460 -0.039994 0.003000 0.000189 -0.000003 0.000000 3 C -0.045722 0.004982 0.000388 0.005225 -0.000006 -0.000000 4 C -0.035876 0.000336 0.004227 -0.034344 0.002604 -0.000049 5 C -0.028133 0.003062 -0.032896 0.324517 -0.057736 0.004532 6 C 0.492529 -0.035631 0.356519 -0.033910 0.001910 -0.000420 7 C 5.015223 0.351340 -0.037976 0.003542 0.000214 -0.000000 8 H 0.351340 0.590032 -0.004410 -0.000093 -0.000001 -0.000000 9 H -0.037976 -0.004410 0.542668 -0.007819 0.008010 -0.000259 10 C 0.003542 -0.000093 -0.007819 4.480478 0.221152 -0.003115 11 O 0.000214 -0.000001 0.008010 0.221152 8.340025 0.208505 12 H -0.000000 -0.000000 -0.000259 -0.003115 0.208505 0.376360 13 O -0.000051 0.000000 0.000096 0.493330 -0.071288 0.004525 14 H 0.000357 0.000012 -0.000142 -0.006915 0.000126 -0.000006 15 H 0.004861 -0.000144 0.000011 -0.000101 0.000000 -0.000000 16 H 0.002745 -0.000012 0.000001 -0.000000 0.000000 -0.000000 17 H -0.002411 0.004478 -0.000001 -0.000000 0.000000 -0.000000 13 14 15 16 17 1 N -0.000000 -0.000061 -0.006551 0.310199 0.310251 2 C -0.000011 0.002891 -0.039620 -0.018336 -0.018331 3 C 0.000815 -0.036808 0.353081 -0.002418 0.002743 4 C 0.000740 0.351977 -0.036437 -0.000106 -0.000078 5 C -0.074985 -0.033173 0.003111 0.000001 0.000001 6 C 0.003497 0.004769 0.000415 -0.000077 -0.000097 7 C -0.000051 0.000357 0.004861 0.002745 -0.002411 8 H 0.000000 0.000012 -0.000144 -0.000012 0.004478 9 H 0.000096 -0.000142 0.000011 0.000001 -0.000001 10 C 0.493330 -0.006915 -0.000101 -0.000000 -0.000000 11 O -0.071288 0.000126 0.000000 0.000000 0.000000 12 H 0.004525 -0.000006 -0.000000 -0.000000 -0.000000 13 O 8.108157 0.011546 0.000001 0.000000 0.000000 14 H 0.011546 0.537042 -0.004274 -0.000001 0.000001 15 H 0.000001 -0.004274 0.585652 0.004463 -0.000016 16 H 0.000000 -0.000001 0.004463 0.393695 -0.023959 17 H 0.000000 0.000001 -0.000016 -0.023959 0.393697 Mulliken charges: 1 1 N -0.835512 2 C 0.361135 3 C -0.188157 4 C -0.160810 5 C 0.063303 6 C -0.165113 7 C -0.189823 8 H 0.132688 9 H 0.168644 10 C 0.557865 11 O -0.653513 12 H 0.409928 13 O -0.476372 14 H 0.172660 15 H 0.135550 16 H 0.333805 17 H 0.333722 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.167985 2 C 0.361135 3 C -0.052607 4 C 0.011850 5 C 0.063303 6 C 0.003531 7 C -0.057135 10 C 0.557865 11 O -0.243585 13 O -0.476372 Electronic spatial extent (au): = 1757.0631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2846 Y= 3.6289 Z= 0.0000 Tot= 3.8495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0534 YY= -41.4644 ZZ= -61.1235 XY= -6.7509 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1729 YY= 10.4160 ZZ= -9.2431 XY= -6.7509 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6462 YYY= 20.2756 ZZZ= -0.0000 XYY= 29.4224 XXY= 16.1075 XXZ= 0.0000 XZZ= 0.0333 YZZ= -12.6032 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -395.5888 YYYY= -1164.9212 ZZZZ= -58.4163 XXXY= 12.6428 XXXZ= -0.0000 YYYX= -113.2642 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -308.6753 XXZZ= -86.2748 YYZZ= -318.3608 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 8.6810 N-N= 4.679594931591D+02 E-N=-2.045399510094D+03 KE= 4.702290360749D+02 Symmetry A' KE= 4.523078948127D+02 Symmetry A" KE= 1.792114126219D+01 1\1\GINC-COMPUTE-1-0\SP\RB3LYP\6-31G(d)\C7H7N1O2\AVANAARTSEN\03-Mar-20 19\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\p-aminobenzoic acid\\0, 1\N\C,1,1.52\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1,-179.9999983,0\C,4, 1.4245,3,120.,2,0.,0\C,5,1.4245,4,120.,3,0.,0\C,6,1.4245,5,120.,4,0.,0 \H,7,1.09,6,120.,5,180.,0\H,6,1.09,5,120.,4,-180.,0\C,5,1.54,4,120.,3, -180.,0\O,10,1.5,5,120.,4,-180.,0\H,11,1.05,10,120.,5,-180.,0\O,10,1.2 75,5,120.,4,0.00000085,0\H,4,1.09,3,120.,2,-180.,0\H,3,1.09,2,120.,7,1 80.,0\H,1,1.07,2,120.,3,0.,0\H,1,1.07,2,120.,3,-180.,0\\Version=ES64L- G16RevB.01\State=1-A'\HF=-476.1178463\RMSD=7.329e-09\Dipole=-0.5053884 ,0.,-1.4277134\Quadrupole=-0.8720509,-6.8720261,7.744077,0.0000002,-5. 0191598,-0.0000004\PG=CS [SG(C7H7N1O2)]\\@ ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 1 minutes 48.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 48.9 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 16:43:37 2019.