Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672885/Gau-825.inp" -scrdir="/scratch/webmo-13362/672885/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 826. Copyright (c) 1988-2019, 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 C.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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Dec-2021 ****************************************** %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=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; ------------------------------- C7H6O2 UW-Bootcamp 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 1.39284 B2 1.39193 B3 1.38909 B4 1.39731 B5 1.38751 B6 1.08223 B7 1.48489 B8 1.35777 B9 0.96943 B10 1.20817 B11 1.08136 B12 1.08325 B13 1.08368 B14 1.08321 A1 120.12746 A2 120.09103 A3 119.88287 A4 119.98679 A5 121.18573 A6 118.0458 A7 113.24267 A8 106.22103 A9 124.98665 A10 119.68912 A11 119.83304 A12 119.94901 A13 120.09938 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 1.392841 3 6 0 1.203897 0.000000 2.091487 4 6 0 2.409520 0.000000 1.401536 5 6 0 2.411992 0.000000 0.004229 6 6 0 1.201779 0.000000 -0.693478 7 1 0 1.224423 0.000000 -1.775472 8 6 0 3.671387 0.000000 -0.782425 9 8 0 4.786763 0.000000 -0.008163 10 1 0 5.540024 0.000000 -0.618397 11 8 0 3.734545 0.000000 -1.988945 12 1 0 3.347977 0.000000 1.938789 13 1 0 1.202922 0.000000 3.174733 14 1 0 -0.938976 0.000000 1.933846 15 1 0 -0.937150 0.000000 -0.543233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392841 0.000000 3 C 2.413231 1.391931 0.000000 4 C 2.787488 2.409536 1.389086 0.000000 5 C 2.411996 2.783155 2.411667 1.397309 0.000000 6 C 1.387510 2.407696 2.784966 2.418207 1.396930 7 H 2.156737 3.396678 3.867014 3.390846 2.139546 8 C 3.753834 4.267419 3.787859 2.522299 1.484890 9 O 4.786770 4.987576 4.152765 2.763790 2.374803 10 H 5.574431 5.893806 5.113264 3.725612 3.189396 11 O 4.231162 5.038185 4.801470 3.640200 2.392048 12 H 3.868831 3.392199 2.149511 1.081361 2.149091 13 H 3.394989 2.149921 1.083246 2.144785 3.393220 14 H 2.149753 1.083680 2.148663 3.390543 3.866835 15 H 1.083214 2.150961 3.394971 3.870701 3.393592 6 7 8 9 10 6 C 0.000000 7 H 1.082231 0.000000 8 C 2.471209 2.640790 0.000000 9 O 3.649900 3.976637 1.357772 0.000000 10 H 4.338895 4.468023 1.875822 0.969427 0.000000 11 O 2.844845 2.519183 1.208173 2.242913 2.266750 12 H 3.396321 4.278460 2.740365 2.420894 3.368126 13 H 3.868211 4.950252 4.663948 4.793197 5.761795 14 H 3.389050 4.294105 5.351035 6.046113 6.963576 15 H 2.144198 2.488134 4.614739 5.748867 6.477609 11 12 13 14 15 11 O 0.000000 12 H 3.946712 0.000000 13 H 5.750886 2.475645 0.000000 14 H 6.101647 4.286956 2.475384 0.000000 15 H 4.890278 4.952045 4.289892 2.477080 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 1.431166 -1.721165 -0.000000 2 6 0 0.308563 -2.545645 -0.000000 3 6 0 -0.967169 -1.988884 -0.000000 4 6 0 -1.124740 -0.608764 -0.000000 5 6 0 0.000000 0.220352 0.000000 6 6 0 1.278714 -0.342056 -0.000000 7 1 0 2.137377 0.316673 0.000000 8 6 0 -0.111459 1.701053 0.000000 9 8 0 -1.395736 2.141708 0.000000 10 1 0 -1.349786 3.110045 0.000000 11 8 0 0.823588 2.466147 0.000000 12 1 0 -2.113267 -0.170407 0.000000 13 1 0 -1.839667 -2.630887 -0.000000 14 1 0 0.428342 -3.622685 -0.000000 15 1 0 2.423739 -2.154927 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8943754 1.2274725 0.9333035 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 405.4279747119 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= 3.02D-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=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") 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) = -420.958915125 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 0.15406052D+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 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= 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= 5.04D-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= 3.37D-09 2.34D-05. 3 vectors produced by pass 5 Test12= 2.63D-13 3.33D-08 XBig12= 9.87D-12 1.20D-06. 1 vectors produced by pass 6 Test12= 2.63D-13 3.33D-08 XBig12= 2.58D-14 4.74D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 50.1865 Anisotropy = 185.4554 XX= -45.9495 YX= 36.3498 ZX= -0.0000 XY= 34.8937 YY= 22.6855 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 173.8234 Eigenvalues: -61.0951 37.8311 173.8234 2 C Isotropic = 44.8031 Anisotropy = 193.4845 XX= 28.9511 YX= 10.5930 ZX= 0.0000 XY= 11.0592 YY= -68.3346 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 173.7928 Eigenvalues: -69.5248 30.1413 173.7928 3 C Isotropic = 50.7607 Anisotropy = 184.7161 XX= -25.5682 YX= -48.2822 ZX= 0.0000 XY= -46.8003 YY= 3.9454 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 173.9047 Eigenvalues: -60.5902 38.9675 173.9047 4 C Isotropic = 47.3998 Anisotropy = 189.8174 XX= -44.1081 YX= 24.0748 ZX= 0.0000 XY= 36.8238 YY= 12.3627 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 173.9447 Eigenvalues: -57.3986 25.6532 173.9447 5 C Isotropic = 49.2258 Anisotropy = 164.6498 XX= 35.8248 YX= 8.5805 ZX= 0.0000 XY= 6.6466 YY= -47.1397 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 158.9924 Eigenvalues: -47.8326 36.5177 158.9924 6 C Isotropic = 45.7513 Anisotropy = 197.6883 XX= -36.7607 YX= -39.4470 ZX= 0.0000 XY= -44.6070 YY= -3.5289 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 177.5435 Eigenvalues: -65.3372 25.0477 177.5435 7 H Isotropic = 23.2899 Anisotropy = 7.6127 XX= 23.6790 YX= -2.7249 ZX= -0.0000 XY= -3.1269 YY= 26.5382 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 19.6526 Eigenvalues: 19.6526 21.8522 28.3650 8 C Isotropic = 11.1980 Anisotropy = 85.2951 XX= -13.1178 YX= 82.5068 ZX= 0.0000 XY= 53.9987 YY= -21.3497 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 68.0614 Eigenvalues: -85.6105 51.1430 68.0614 9 O Isotropic = 126.5986 Anisotropy = 186.9170 XX= 206.1884 YX= -146.8246 ZX= 0.0000 XY= -54.1730 YY= 26.8730 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 146.7345 Eigenvalues: -18.1486 146.7345 251.2100 10 H Isotropic = 26.1776 Anisotropy = 9.8610 XX= 23.9958 YX= -5.2660 ZX= 0.0000 XY= -1.1047 YY= 31.5928 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 22.9444 Eigenvalues: 22.8369 22.9444 32.7516 11 O Isotropic = -69.6604 Anisotropy = 525.3050 XX= -281.3533 YX= -28.7985 ZX= -0.0000 XY= -5.6845 YY= -208.1707 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 280.5429 Eigenvalues: -285.2119 -204.3121 280.5429 12 H Isotropic = 23.4947 Anisotropy = 8.1387 XX= 22.6464 YX= 1.5573 ZX= -0.0000 XY= 2.5685 YY= 28.2422 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.5954 Eigenvalues: 19.5954 21.9681 28.9204 13 H Isotropic = 24.2624 Anisotropy = 5.4370 XX= 25.0727 YX= -1.9401 ZX= -0.0000 XY= -1.8092 YY= 26.6384 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.0761 Eigenvalues: 21.0761 23.8240 27.8871 14 H Isotropic = 24.1121 Anisotropy = 5.4785 XX= 27.7187 YX= 0.4150 ZX= -0.0000 XY= 0.4806 YY= 23.3819 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.2357 Eigenvalues: 21.2357 23.3362 27.7645 15 H Isotropic = 24.2352 Anisotropy = 5.4462 XX= 24.3391 YX= 1.4473 ZX= 0.0000 XY= 1.2880 YY= 27.3357 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.0309 Eigenvalues: 21.0309 23.8088 27.8660 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 -19.11990 -10.31417 -10.20099 -10.19413 Alpha occ. eigenvalues -- -10.19370 -10.19145 -10.19009 -10.18957 -1.11911 Alpha occ. eigenvalues -- -1.02862 -0.87951 -0.78392 -0.76722 -0.67511 Alpha occ. eigenvalues -- -0.62802 -0.60011 -0.54775 -0.50600 -0.48839 Alpha occ. eigenvalues -- -0.46906 -0.46303 -0.45648 -0.44179 -0.41539 Alpha occ. eigenvalues -- -0.38540 -0.37638 -0.36272 -0.33623 -0.29351 Alpha occ. eigenvalues -- -0.27644 -0.27391 Alpha virt. eigenvalues -- -0.06558 -0.02871 -0.00442 0.00691 0.02136 Alpha virt. eigenvalues -- 0.03310 0.03577 0.04656 0.04781 0.05210 Alpha virt. eigenvalues -- 0.06934 0.07780 0.07800 0.08538 0.09530 Alpha virt. eigenvalues -- 0.12111 0.12318 0.13470 0.13579 0.13800 Alpha virt. eigenvalues -- 0.13809 0.15011 0.15554 0.16325 0.17383 Alpha virt. eigenvalues -- 0.17801 0.18723 0.19300 0.19607 0.19648 Alpha virt. eigenvalues -- 0.20755 0.21894 0.22163 0.22472 0.23390 Alpha virt. eigenvalues -- 0.23511 0.24430 0.24965 0.25559 0.26483 Alpha virt. eigenvalues -- 0.27404 0.28500 0.28571 0.30291 0.30586 Alpha virt. eigenvalues -- 0.31311 0.32293 0.34269 0.35710 0.38990 Alpha virt. eigenvalues -- 0.42202 0.43677 0.45014 0.45156 0.47342 Alpha virt. eigenvalues -- 0.48780 0.49939 0.50842 0.51962 0.52169 Alpha virt. eigenvalues -- 0.52376 0.53083 0.55550 0.55677 0.58394 Alpha virt. eigenvalues -- 0.58424 0.59718 0.61463 0.61724 0.62274 Alpha virt. eigenvalues -- 0.63447 0.63482 0.63933 0.67470 0.67793 Alpha virt. eigenvalues -- 0.68970 0.70115 0.72006 0.73413 0.75114 Alpha virt. eigenvalues -- 0.76674 0.76994 0.77742 0.78455 0.79883 Alpha virt. eigenvalues -- 0.80767 0.82463 0.82510 0.83469 0.85388 Alpha virt. eigenvalues -- 0.86384 0.92254 0.92550 0.97586 0.99419 Alpha virt. eigenvalues -- 1.00068 1.01332 1.04152 1.04385 1.06567 Alpha virt. eigenvalues -- 1.08410 1.12403 1.13863 1.15129 1.15460 Alpha virt. eigenvalues -- 1.18357 1.19740 1.21786 1.22107 1.25549 Alpha virt. eigenvalues -- 1.26558 1.27849 1.30018 1.30648 1.32858 Alpha virt. eigenvalues -- 1.33094 1.34043 1.35052 1.37843 1.46147 Alpha virt. eigenvalues -- 1.47745 1.49169 1.49974 1.53819 1.54724 Alpha virt. eigenvalues -- 1.55345 1.57190 1.58276 1.60203 1.62927 Alpha virt. eigenvalues -- 1.67293 1.69231 1.72996 1.77134 1.77258 Alpha virt. eigenvalues -- 1.81774 1.84106 1.87702 1.92963 1.92965 Alpha virt. eigenvalues -- 1.97381 2.02199 2.05556 2.13478 2.15379 Alpha virt. eigenvalues -- 2.21281 2.22320 2.30922 2.32319 2.34157 Alpha virt. eigenvalues -- 2.39044 2.51188 2.57477 2.59125 2.62794 Alpha virt. eigenvalues -- 2.64097 2.66009 2.68054 2.69816 2.74063 Alpha virt. eigenvalues -- 2.74988 2.75482 2.75986 2.77036 2.82496 Alpha virt. eigenvalues -- 2.82745 2.85509 2.88077 2.91726 2.95009 Alpha virt. eigenvalues -- 2.97955 3.06969 3.08028 3.09907 3.11916 Alpha virt. eigenvalues -- 3.12424 3.15171 3.17414 3.24999 3.26577 Alpha virt. eigenvalues -- 3.27749 3.28041 3.29176 3.31384 3.33341 Alpha virt. eigenvalues -- 3.36576 3.39884 3.41496 3.44511 3.45325 Alpha virt. eigenvalues -- 3.45670 3.50127 3.53714 3.56040 3.56377 Alpha virt. eigenvalues -- 3.57908 3.60578 3.61260 3.61384 3.62189 Alpha virt. eigenvalues -- 3.67436 3.72953 3.74121 3.75695 3.76011 Alpha virt. eigenvalues -- 3.84252 3.85616 3.86447 3.90657 3.92322 Alpha virt. eigenvalues -- 3.93106 3.96108 4.02080 4.06669 4.12054 Alpha virt. eigenvalues -- 4.13472 4.52346 4.54685 4.63859 4.81315 Alpha virt. eigenvalues -- 4.86027 4.95525 5.04638 5.25765 5.29791 Alpha virt. eigenvalues -- 5.52946 5.84407 6.13113 6.74667 6.80251 Alpha virt. eigenvalues -- 6.87280 6.95492 7.01100 7.07462 7.16612 Alpha virt. eigenvalues -- 7.23493 7.30481 7.37870 23.66935 23.95106 Alpha virt. eigenvalues -- 23.99615 24.05107 24.11960 24.13233 24.17463 Alpha virt. eigenvalues -- 49.93018 50.05029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.733163 0.269767 0.262568 -0.267918 0.177036 -0.375573 2 C 0.269767 5.141332 0.348005 0.102513 -0.331742 0.141587 3 C 0.262568 0.348005 6.640063 -1.742202 0.458991 0.028639 4 C -0.267918 0.102513 -1.742202 8.480174 -0.188483 -0.636580 5 C 0.177036 -0.331742 0.458991 -0.188483 5.599664 -0.048482 6 C -0.375573 0.141587 0.028639 -0.636580 -0.048482 6.720885 7 H -0.078174 0.034187 -0.015887 0.020069 -0.080065 0.463868 8 C -0.051883 0.039437 -0.252039 0.183690 -0.176774 0.193399 9 O -0.004421 0.000700 0.067159 -0.143569 0.166889 0.031882 10 H 0.004806 -0.000311 -0.011244 -0.012611 -0.044049 0.012561 11 O 0.077336 -0.004130 0.025202 0.023797 -0.009376 -0.120298 12 H -0.004680 0.027896 -0.056345 0.463897 -0.082316 0.000737 13 H 0.020204 -0.070648 0.419521 -0.046928 0.020780 -0.007320 14 H -0.066124 0.429670 -0.063225 0.016390 -0.000205 0.020248 15 H 0.438162 -0.071874 0.021822 -0.003656 0.027495 -0.075090 7 8 9 10 11 12 1 C -0.078174 -0.051883 -0.004421 0.004806 0.077336 -0.004680 2 C 0.034187 0.039437 0.000700 -0.000311 -0.004130 0.027896 3 C -0.015887 -0.252039 0.067159 -0.011244 0.025202 -0.056345 4 C 0.020069 0.183690 -0.143569 -0.012611 0.023797 0.463897 5 C -0.080065 -0.176774 0.166889 -0.044049 -0.009376 -0.082316 6 C 0.463868 0.193399 0.031882 0.012561 -0.120298 0.000737 7 H 0.533947 -0.002545 0.000423 -0.000072 0.004520 -0.000344 8 C -0.002545 5.081545 0.089374 0.048153 0.324978 -0.011787 9 O 0.000423 0.089374 8.068256 0.235364 -0.082781 0.007384 10 H -0.000072 0.048153 0.235364 0.439265 0.018533 -0.000563 11 O 0.004520 0.324978 -0.082781 0.018533 8.250057 -0.000081 12 H -0.000344 -0.011787 0.007384 -0.000563 -0.000081 0.546278 13 H 0.000092 0.002198 0.000083 -0.000003 0.000001 -0.005583 14 H -0.000348 0.000537 -0.000007 0.000000 0.000006 -0.000350 15 H -0.005173 0.001522 0.000048 -0.000001 0.000025 0.000086 13 14 15 1 C 0.020204 -0.066124 0.438162 2 C -0.070648 0.429670 -0.071874 3 C 0.419521 -0.063225 0.021822 4 C -0.046928 0.016390 -0.003656 5 C 0.020780 -0.000205 0.027495 6 C -0.007320 0.020248 -0.075090 7 H 0.000092 -0.000348 -0.005173 8 C 0.002198 0.000537 0.001522 9 O 0.000083 -0.000007 0.000048 10 H -0.000003 0.000000 -0.000001 11 O 0.000001 0.000006 0.000025 12 H -0.005583 -0.000350 0.000086 13 H 0.583429 -0.005671 -0.000378 14 H -0.005671 0.583321 -0.005613 15 H -0.000378 -0.005613 0.581199 Mulliken charges: 1 1 C -0.134268 2 C -0.056388 3 C -0.131028 4 C -0.248584 5 C 0.510636 6 C -0.350461 7 H 0.125503 8 C 0.530195 9 O -0.436784 10 H 0.310171 11 O -0.507788 12 H 0.115770 13 H 0.090225 14 H 0.091373 15 H 0.091427 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042841 2 C 0.034985 3 C -0.040803 4 C -0.132814 5 C 0.510636 6 C -0.224958 8 C 0.530195 9 O -0.126612 11 O -0.507788 Electronic spatial extent (au): = 1176.5431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1774 Y= -1.7801 Z= -0.0000 Tot= 2.1343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2081 YY= -46.7457 ZZ= -54.8553 XY= -5.9898 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0616 YY= 3.5240 ZZ= -4.5856 XY= -5.9898 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0588 YYY= 11.5890 ZZZ= 0.0000 XYY= -22.8142 XXY= -2.1396 XXZ= -0.0000 XZZ= -1.3817 YZZ= 11.6361 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6887 YYYY= -944.0188 ZZZZ= -60.7457 XXXY= 38.3603 XXXZ= 0.0000 YYYX= -39.7468 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -228.4486 XXZZ= -85.5444 YYZZ= -199.7890 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 15.8595 N-N= 4.054279747119D+02 E-N=-1.793992905803D+03 KE= 4.193382175245D+02 Symmetry A' KE= 4.045201132296D+02 Symmetry A" KE= 1.481810429499D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-311+G(2d,p)\C7H6O2\BESSELMAN\25-Dec-2 021\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C7H6O2 UW-Bootcam p benzoic acid\\0,1\C\C,1,1.392841345\C,2,1.391931175,1,120.1274627\C, 3,1.389085971,2,120.0910312,1,0.,0\C,4,1.397309346,3,119.8828748,2,0., 0\C,1,1.387509728,2,119.9867903,3,0.,0\H,6,1.082231364,1,121.1857297,2 ,180.,0\C,5,1.484890084,6,118.0457956,1,180.,0\O,8,1.357771793,5,113.2 42667,6,180.,0\H,9,0.969426655,8,106.2210269,5,180.,0\O,8,1.208172885, 5,124.9866539,6,0.,0\H,4,1.081361405,5,119.6891217,6,180.,0\H,3,1.0832 46213,4,119.8330438,5,180.,0\H,2,1.083679921,1,119.9490129,6,180.,0\H, 1,1.083213506,2,120.0993814,3,180.,0\\Version=ES64L-G16RevC.01\State=1 -A'\HF=-420.9589151\RMSD=8.819e-09\Dipole=-0.2902782,0.,0.7879179\Quad rupole=6.2277834,-3.4093085,-2.818475,0.,0.4590506,0.\PG=CS [SG(C7H6O2 )]\\@ The archive entry for this job was punched. YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 14 minutes 19.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 15.7 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 08:00:57 2021.