Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385148/Gau-260388.inp" -scrdir="/scratch/webmo-1704971/385148/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 260389. 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 17-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=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; -------------------------------- C7H8O para cresol Cs conformer 1 -------------------------------- 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 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 O 5 B9 4 A8 3 D7 0 H 10 B10 5 A9 4 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 7 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.50873 B2 1.39891 B3 1.38668 B4 1.39304 B5 1.39014 B6 1.39283 B7 1.0846 B8 1.08575 B9 1.3715 B10 0.96369 B11 1.08292 B12 1.08508 B13 1.0912 B14 1.09365 B15 1.09365 A1 120.90758 A2 121.7382 A3 119.7178 A4 119.63802 A5 119.85817 A6 118.91108 A7 120.11406 A8 117.5211 A9 109.54278 A10 121.1851 A11 119.40675 A12 111.2444 A13 111.44367 A14 111.44367 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 -59.84236 D13 59.84236 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 1.508734 3 6 0 1.200258 0.000000 2.227289 4 6 0 1.220360 0.000000 3.613821 5 6 0 0.020671 0.000000 4.321857 6 6 0 -1.185478 0.000000 3.630710 7 6 0 -1.186562 0.000000 2.237883 8 1 0 -2.136398 0.000000 1.714271 9 1 0 -2.125077 0.000000 4.174772 10 8 0 0.093103 0.000000 5.691445 11 1 0 -0.796776 0.000000 6.061321 12 1 0 2.154825 0.000000 4.161070 13 1 0 2.142924 0.000000 1.689914 14 1 0 -1.017043 0.000000 -0.395392 15 1 0 0.511398 0.880165 -0.399825 16 1 0 0.511398 -0.880165 -0.399825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508734 0.000000 3 C 2.530105 1.398907 0.000000 4 C 3.814312 2.433242 1.386677 0.000000 5 C 4.321907 2.813200 2.403881 1.393043 0.000000 6 C 3.819347 2.430667 2.767910 2.405897 1.390137 7 C 2.532993 1.392691 2.386844 2.772450 2.408394 8 H 2.739146 2.146263 3.375864 3.856957 3.384148 9 H 4.684514 3.409356 3.853640 3.392140 2.150783 10 O 5.692206 4.183747 3.636780 2.363732 1.371501 11 H 6.113466 4.621786 4.322956 3.171608 1.921966 12 H 4.685912 3.417332 2.156550 1.082916 2.140202 13 H 2.729090 2.150570 1.085077 2.133669 3.380989 14 H 1.091197 2.158720 3.434367 4.591269 4.830041 15 H 1.093653 2.163056 2.854986 4.169732 4.828021 16 H 1.093653 2.163056 2.854986 4.169732 4.828021 6 7 8 9 10 6 C 0.000000 7 C 1.392827 0.000000 8 H 2.139390 1.084601 0.000000 9 H 1.085748 2.152289 2.460527 0.000000 10 O 2.425159 3.683019 4.559450 2.687121 0.000000 11 H 2.461495 3.843255 4.548784 2.307260 0.963688 12 H 3.382145 3.855323 4.939780 4.279924 2.567633 13 H 3.852915 3.374278 4.279392 4.938659 4.496000 14 H 4.029624 2.638726 2.388228 4.702567 6.187245 15 H 4.460862 3.258107 3.500702 5.352814 6.168729 16 H 4.460862 3.258107 3.500702 5.352814 6.168729 11 12 13 14 15 11 H 0.000000 12 H 3.510399 0.000000 13 H 5.267925 2.471185 0.000000 14 H 6.460469 5.551765 3.786012 0.000000 15 H 6.650745 4.927201 2.793488 1.763757 0.000000 16 H 6.650745 4.927201 2.793488 1.763757 1.760330 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C7H6O),X(H2)] Deg. of freedom 28 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.532870 1.383033 0.000000 2 6 0 1.206934 0.663192 0.000000 3 6 0 1.148101 -0.734477 0.000000 4 6 0 -0.060848 -1.413680 0.000000 5 6 0 -1.255490 -0.697161 0.000000 6 6 0 -1.223555 0.692609 0.000000 7 6 0 -0.000000 1.358102 0.000000 8 1 0 0.006990 2.442680 0.000000 9 1 0 -2.149996 1.258786 0.000000 10 8 0 -2.424580 -1.414269 0.000000 11 1 0 -3.174218 -0.808681 0.000000 12 1 0 -0.095945 -2.496027 0.000000 13 1 0 2.070129 -1.306540 0.000000 14 1 0 2.395109 2.465499 0.000000 15 1 0 3.128248 1.124359 0.880165 16 1 0 3.128248 1.124359 -0.880165 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5378541 1.4576654 1.1622173 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 204 symmetry adapted cartesian basis functions of A' symmetry. There are 76 symmetry adapted cartesian basis functions of A" symmetry. There are 188 symmetry adapted basis functions of A' symmetry. There are 76 symmetry adapted basis functions of A" symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6202920094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 264 RedAO= T EigKep= 2.64D-06 NBF= 188 76 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 188 76 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") 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') 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) = -346.894738589 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 264 NBasis= 264 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 264 NOA= 29 NOB= 29 NVA= 235 NVB= 235 **** Warning!!: The largest alpha MO coefficient is 0.19831640D+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= 16 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= 2.27D-13 3.33D-08 XBig12= 2.72D+01 1.24D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.27D-13 3.33D-08 XBig12= 3.37D-02 4.28D-02. 3 vectors produced by pass 2 Test12= 2.27D-13 3.33D-08 XBig12= 4.89D-05 2.72D-03. 3 vectors produced by pass 3 Test12= 2.27D-13 3.33D-08 XBig12= 1.99D-07 2.39D-04. 3 vectors produced by pass 4 Test12= 2.27D-13 3.33D-08 XBig12= 8.05D-10 1.04D-05. 3 vectors produced by pass 5 Test12= 2.27D-13 3.33D-08 XBig12= 2.33D-12 5.71D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 161.3726 Anisotropy = 40.2779 XX= 178.3355 YX= 17.6856 ZX= -0.0000 XY= 12.2094 YY= 165.6310 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 140.1513 Eigenvalues: 140.1513 155.7420 188.2246 2 C Isotropic = 47.9258 Anisotropy = 186.4488 XX= -33.7845 YX= -33.2310 ZX= 0.0000 XY= -33.5759 YY= 5.3369 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 172.2250 Eigenvalues: -52.9331 24.4855 172.2250 3 C Isotropic = 47.5713 Anisotropy = 171.0939 XX= -33.5115 YX= 37.4880 ZX= 0.0000 XY= 48.0742 YY= 14.5914 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 161.6338 Eigenvalues: -58.5385 39.6184 161.6338 4 C Isotropic = 63.8514 Anisotropy = 149.6817 XX= 52.7230 YX= -4.6779 ZX= 0.0000 XY= -0.3564 YY= -24.8080 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 163.6392 Eigenvalues: -24.8896 52.8046 163.6392 5 C Isotropic = 21.0468 Anisotropy = 142.3572 XX= -50.8539 YX= -30.9956 ZX= 0.0000 XY= -35.0297 YY= -1.9574 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 115.9515 Eigenvalues: -67.4855 14.6742 115.9515 6 C Isotropic = 67.1872 Anisotropy = 128.1916 XX= 1.7208 YX= 36.7569 ZX= 0.0000 XY= 34.3931 YY= 47.1925 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 152.6483 Eigenvalues: -17.7630 66.6763 152.6483 7 C Isotropic = 49.1981 Anisotropy = 156.0525 XX= 48.2574 YX= -1.1211 ZX= -0.0000 XY= -6.9734 YY= -53.8962 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 153.2331 Eigenvalues: -54.0563 48.4175 153.2331 8 H Isotropic = 24.7890 Anisotropy = 6.5355 XX= 29.1380 YX= -0.2702 ZX= -0.0000 XY= 0.6891 YY= 23.6217 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.6072 Eigenvalues: 21.6072 23.6138 29.1460 9 H Isotropic = 25.3632 Anisotropy = 5.4694 XX= 26.0681 YX= 2.3176 ZX= -0.0000 XY= 1.6031 YY= 27.7031 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 22.3186 Eigenvalues: 22.3186 24.7616 29.0095 10 O Isotropic = 209.8559 Anisotropy = 72.9955 XX= 239.7065 YX= 45.2278 ZX= -0.0000 XY= 31.4949 YY= 180.2978 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 209.5636 Eigenvalues: 161.4847 209.5636 258.5196 11 H Isotropic = 28.4097 Anisotropy = 12.2713 XX= 35.0457 YX= -4.6558 ZX= 0.0000 XY= -2.0242 YY= 29.3695 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 20.8139 Eigenvalues: 20.8139 27.8246 36.5905 12 H Isotropic = 24.8667 Anisotropy = 5.4245 XX= 28.4798 YX= -0.5340 ZX= -0.0000 XY= 0.3007 YY= 24.3275 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.7929 Eigenvalues: 21.7929 24.3242 28.4830 13 H Isotropic = 24.5790 Anisotropy = 6.9669 XX= 24.9032 YX= 3.3423 ZX= -0.0000 XY= 2.2792 YY= 27.3950 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.4387 Eigenvalues: 21.4387 23.0746 29.2236 14 H Isotropic = 30.0365 Anisotropy = 6.9811 XX= 30.1425 YX= 2.1251 ZX= 0.0000 XY= -0.5361 YY= 34.5518 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 25.4152 Eigenvalues: 25.4152 30.0037 34.6906 15 H Isotropic = 29.4723 Anisotropy = 8.0521 XX= 31.5410 YX= -0.0330 ZX= 3.9001 XY= 1.1860 YY= 27.9696 ZY= -0.4701 XZ= 4.9407 YZ= -0.5089 ZZ= 28.9062 Eigenvalues: 25.3995 28.1770 34.8404 16 H Isotropic = 29.4723 Anisotropy = 8.0521 XX= 31.5410 YX= -0.0330 ZX= -3.9001 XY= 1.1860 YY= 27.9696 ZY= 0.4701 XZ= -4.9407 YZ= 0.5089 ZZ= 28.9062 Eigenvalues: 25.3995 28.1770 34.8404 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15728 -10.23463 -10.17739 -10.17540 -10.17482 Alpha occ. eigenvalues -- -10.17355 -10.17025 -10.16697 -1.06592 -0.86025 Alpha occ. eigenvalues -- -0.77133 -0.75347 -0.68696 -0.62763 -0.59550 Alpha occ. eigenvalues -- -0.55097 -0.49177 -0.47081 -0.44154 -0.42736 Alpha occ. eigenvalues -- -0.42552 -0.40861 -0.40740 -0.37870 -0.36120 Alpha occ. eigenvalues -- -0.34325 -0.33324 -0.25972 -0.22482 Alpha virt. eigenvalues -- -0.01892 -0.00398 -0.00189 0.00764 0.02351 Alpha virt. eigenvalues -- 0.02860 0.04770 0.05202 0.05941 0.06426 Alpha virt. eigenvalues -- 0.07363 0.07812 0.08713 0.09264 0.11464 Alpha virt. eigenvalues -- 0.11703 0.12101 0.12634 0.13992 0.14339 Alpha virt. eigenvalues -- 0.15381 0.15420 0.16062 0.16914 0.17595 Alpha virt. eigenvalues -- 0.18024 0.18521 0.20018 0.20494 0.20917 Alpha virt. eigenvalues -- 0.21128 0.21493 0.22436 0.22834 0.24138 Alpha virt. eigenvalues -- 0.24679 0.25066 0.25546 0.26188 0.26520 Alpha virt. eigenvalues -- 0.26827 0.29951 0.30246 0.31847 0.33506 Alpha virt. eigenvalues -- 0.35528 0.36204 0.37041 0.38424 0.41130 Alpha virt. eigenvalues -- 0.45807 0.46614 0.49593 0.50185 0.50744 Alpha virt. eigenvalues -- 0.52300 0.52903 0.53520 0.53998 0.54728 Alpha virt. eigenvalues -- 0.55957 0.56398 0.57414 0.58608 0.60275 Alpha virt. eigenvalues -- 0.60303 0.61764 0.63172 0.63486 0.64359 Alpha virt. eigenvalues -- 0.65946 0.67600 0.68230 0.68735 0.70670 Alpha virt. eigenvalues -- 0.71956 0.74543 0.74740 0.76794 0.76947 Alpha virt. eigenvalues -- 0.78068 0.79448 0.81855 0.81930 0.83703 Alpha virt. eigenvalues -- 0.85541 0.86689 0.87535 0.87956 0.88527 Alpha virt. eigenvalues -- 0.94903 0.99013 1.01019 1.01035 1.05508 Alpha virt. eigenvalues -- 1.05982 1.06517 1.07514 1.11454 1.13517 Alpha virt. eigenvalues -- 1.15659 1.19482 1.20299 1.22039 1.22883 Alpha virt. eigenvalues -- 1.24470 1.25836 1.29187 1.31330 1.32484 Alpha virt. eigenvalues -- 1.34265 1.34365 1.36441 1.37481 1.39201 Alpha virt. eigenvalues -- 1.41914 1.46635 1.50571 1.51447 1.55759 Alpha virt. eigenvalues -- 1.60160 1.61784 1.62119 1.62975 1.68075 Alpha virt. eigenvalues -- 1.70268 1.73470 1.77799 1.77959 1.78821 Alpha virt. eigenvalues -- 1.82636 1.89478 1.92740 1.93427 1.99162 Alpha virt. eigenvalues -- 1.99202 2.01718 2.10305 2.17426 2.17571 Alpha virt. eigenvalues -- 2.20184 2.25835 2.29264 2.33924 2.35193 Alpha virt. eigenvalues -- 2.35842 2.37527 2.40531 2.50291 2.57712 Alpha virt. eigenvalues -- 2.58781 2.63870 2.64277 2.65074 2.68660 Alpha virt. eigenvalues -- 2.73566 2.73981 2.75865 2.76890 2.77265 Alpha virt. eigenvalues -- 2.84866 2.85553 2.87128 2.87935 2.89949 Alpha virt. eigenvalues -- 2.95265 3.03234 3.05431 3.05870 3.08093 Alpha virt. eigenvalues -- 3.11146 3.13751 3.13969 3.16888 3.22205 Alpha virt. eigenvalues -- 3.24134 3.28260 3.30134 3.32581 3.35618 Alpha virt. eigenvalues -- 3.36085 3.36853 3.38087 3.41984 3.44127 Alpha virt. eigenvalues -- 3.44770 3.47744 3.48538 3.54325 3.56275 Alpha virt. eigenvalues -- 3.58210 3.58285 3.59681 3.62265 3.64404 Alpha virt. eigenvalues -- 3.64801 3.67678 3.72095 3.73008 3.78384 Alpha virt. eigenvalues -- 3.79060 3.82060 3.83808 3.86587 3.94288 Alpha virt. eigenvalues -- 3.96410 3.97822 4.04551 4.07006 4.10329 Alpha virt. eigenvalues -- 4.18342 4.21645 4.34719 4.46586 4.54089 Alpha virt. eigenvalues -- 4.67889 4.82279 4.85241 5.00523 5.28431 Alpha virt. eigenvalues -- 5.55979 5.96488 6.83691 6.94670 7.02862 Alpha virt. eigenvalues -- 7.28674 7.33947 23.64402 23.94087 24.02083 Alpha virt. eigenvalues -- 24.06130 24.11494 24.14057 24.22643 49.98942 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.397939 0.001053 -0.063556 -0.060199 -0.038683 -0.036120 2 C 0.001053 5.029976 0.244066 0.306350 -0.369028 0.266562 3 C -0.063556 0.244066 5.703832 -0.009782 0.288082 -0.460251 4 C -0.060199 0.306350 -0.009782 6.126019 -0.083890 0.060561 5 C -0.038683 -0.369028 0.288082 -0.083890 5.264442 0.174696 6 C -0.036120 0.266562 -0.460251 0.060561 0.174696 5.897703 7 C 0.080209 -0.027803 0.349104 -0.680617 0.436614 -0.223551 8 H -0.001354 -0.080804 0.014157 -0.010171 0.026702 -0.011399 9 H 0.003776 0.038763 -0.007947 -0.010453 -0.145483 0.468959 10 O 0.000262 0.001671 0.002252 -0.292787 0.412556 -0.094722 11 H 0.000556 0.007904 -0.000295 0.079920 -0.005814 -0.065552 12 H 0.001128 0.029909 -0.080036 0.456035 -0.074917 0.029860 13 H 0.002756 -0.057007 0.394356 -0.068774 0.023744 -0.011847 14 H 0.440123 -0.083494 0.014361 0.005368 -0.000884 0.021861 15 H 0.403935 -0.016731 -0.032942 -0.003492 -0.000258 -0.002210 16 H 0.403935 -0.016731 -0.032942 -0.003492 -0.000258 -0.002210 7 8 9 10 11 12 1 C 0.080209 -0.001354 0.003776 0.000262 0.000556 0.001128 2 C -0.027803 -0.080804 0.038763 0.001671 0.007904 0.029909 3 C 0.349104 0.014157 -0.007947 0.002252 -0.000295 -0.080036 4 C -0.680617 -0.010171 -0.010453 -0.292787 0.079920 0.456035 5 C 0.436614 0.026702 -0.145483 0.412556 -0.005814 -0.074917 6 C -0.223551 -0.011399 0.468959 -0.094722 -0.065552 0.029860 7 C 6.314722 0.389238 -0.015644 0.037995 -0.020511 -0.019497 8 H 0.389238 0.598160 -0.006730 -0.000477 -0.000106 0.000106 9 H -0.015644 -0.006730 0.605712 -0.009226 0.011368 -0.000392 10 O 0.037995 -0.000477 -0.009226 8.137665 0.246427 0.001728 11 H -0.020511 -0.000106 0.011368 0.246427 0.479070 -0.000483 12 H -0.019497 0.000106 -0.000392 0.001728 -0.000483 0.570951 13 H 0.045563 -0.000479 0.000109 -0.000620 0.000053 -0.006578 14 H -0.029857 0.005609 -0.000071 -0.000004 0.000001 0.000020 15 H 0.009856 0.000063 0.000021 -0.000010 0.000000 -0.000012 16 H 0.009856 0.000063 0.000021 -0.000010 0.000000 -0.000012 13 14 15 16 1 C 0.002756 0.440123 0.403935 0.403935 2 C -0.057007 -0.083494 -0.016731 -0.016731 3 C 0.394356 0.014361 -0.032942 -0.032942 4 C -0.068774 0.005368 -0.003492 -0.003492 5 C 0.023744 -0.000884 -0.000258 -0.000258 6 C -0.011847 0.021861 -0.002210 -0.002210 7 C 0.045563 -0.029857 0.009856 0.009856 8 H -0.000479 0.005609 0.000063 0.000063 9 H 0.000109 -0.000071 0.000021 0.000021 10 O -0.000620 -0.000004 -0.000010 -0.000010 11 H 0.000053 0.000001 0.000000 0.000000 12 H -0.006578 0.000020 -0.000012 -0.000012 13 H 0.594413 -0.000080 0.001514 0.001514 14 H -0.000080 0.565789 -0.025824 -0.025824 15 H 0.001514 -0.025824 0.575859 -0.041396 16 H 0.001514 -0.025824 -0.041396 0.575859 Mulliken charges: 1 1 C -0.535760 2 C 0.725345 3 C -0.322460 4 C 0.189402 5 C 0.092379 6 C -0.012339 7 C -0.655676 8 H 0.077421 9 H 0.067216 10 O -0.442698 11 H 0.267463 12 H 0.092191 13 H 0.081363 14 H 0.112906 15 H 0.131625 16 H 0.131625 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.159605 2 C 0.725345 3 C -0.241098 4 C 0.281593 5 C 0.092379 6 C 0.054877 7 C -0.578255 10 O -0.175236 Electronic spatial extent (au): = 1008.5466 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2400 Y= 1.3262 Z= 0.0000 Tot= 1.3478 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9892 YY= -47.6157 ZZ= -51.6092 XY= -3.5562 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4155 YY= -1.2110 ZZ= -5.2045 XY= -3.5562 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.7939 YYY= 0.8750 ZZZ= 0.0000 XYY= 5.8461 XXY= 5.1756 XXZ= 0.0000 XZZ= -1.7362 YZZ= -1.6048 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -700.6173 YYYY= -450.3897 ZZZZ= -66.3656 XXXY= -150.1340 XXXZ= 0.0000 YYYX= -153.6554 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -233.5123 XXZZ= -149.8961 YYZZ= -97.0623 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.0984 N-N= 3.426202920094D+02 E-N=-1.492960114622D+03 KE= 3.454432696858D+02 Symmetry A' KE= 3.323850631374D+02 Symmetry A" KE= 1.305820654835D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C7H8O1\ESSELMAN\17-May-20 26\0\\#N B3LYP/6-311+G(2d,p) NMR\\C7H8O para cresol Cs conformer 1\\0, 1\C\C,1,1.508733688\C,2,1.3989067,1,120.9075789\C,3,1.386677468,2,121. 7381999,1,180.,0\C,4,1.393043067,3,119.717798,2,0.,0\C,5,1.390136863,4 ,119.6380216,3,0.,0\C,6,1.392827258,5,119.8581677,4,0.,0\H,7,1.0846005 25,6,118.9110819,5,180.,0\H,6,1.085748277,5,120.1140572,4,180.,0\O,5,1 .371501116,4,117.5210996,3,180.,0\H,10,0.963687686,5,109.5427829,4,180 .,0\H,4,1.082915891,3,121.1850993,2,180.,0\H,3,1.085076822,2,119.40675 11,7,180.,0\H,1,1.091196927,2,111.2444038,3,180.,0\H,1,1.09365334,2,11 1.4436695,3,-59.84235842,0\H,1,1.09365334,2,111.4436695,3,59.84235842, 0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-346.8947386\RMSD=3.432e-09\ Dipole=-0.5036023,0.,-0.1659692\Quadrupole=2.6076582,-3.8693994,1.2617 412,0.,-3.8177764,0.\PG=CS [SG(C7H6O1),X(H2)]\\@ The archive entry for this job was punched. FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 6 minutes 50.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 27.9 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sun May 17 07:35:56 2026.