Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672932/Gau-11640.inp" -scrdir="/scratch/webmo-13362/672932/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11641. 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. %mem=6gb -------------------------------------------- #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; --------------------------------- C7H6O3 UW-Bootcamp salicylic 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 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 2 A8 1 D7 0 C 2 B10 1 A9 6 D8 0 O 11 B11 2 A10 1 D9 0 O 11 B12 2 A11 1 D10 0 H 13 B13 11 A12 2 D11 0 O 1 B14 2 A13 3 D12 0 H 15 B15 1 A14 2 D13 0 Variables: B1 1.41233 B2 1.40554 B3 1.37907 B4 1.39806 B5 1.38161 B6 1.08249 B7 1.08377 B8 1.08222 B9 1.08213 B10 1.47433 B11 1.20536 B12 1.37652 B13 0.96972 B14 1.35093 B15 0.97067 A1 118.84762 A2 121.47937 A3 119.10506 A4 120.6921 A5 121.43583 A6 119.98852 A7 120.36223 A8 117.46809 A9 124.80047 A10 126.10044 A11 113.75407 A12 106.81478 A13 124.73425 A14 109.58611 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. D10 0. D11 180. D12 180. D13 0. 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 1.412331 3 6 0 1.231121 0.000000 2.090479 4 6 0 2.429346 0.000000 1.407772 5 6 0 2.415488 0.000000 0.009776 6 6 0 1.220481 0.000000 -0.683618 7 1 0 1.195702 0.000000 -1.765820 8 1 0 3.348750 0.000000 -0.541197 9 1 0 3.366909 0.000000 1.948305 10 1 0 1.205069 0.000000 3.172296 11 6 0 -1.210638 0.000000 2.253762 12 8 0 -1.237984 0.000000 3.458809 13 8 0 -2.384996 0.000000 1.535651 14 1 0 -3.108578 0.000000 2.181241 15 8 0 -1.110196 0.000000 -0.769719 16 1 0 -1.898664 0.000000 -0.203572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412331 0.000000 3 C 2.426059 1.405540 0.000000 4 C 2.807765 2.429351 1.379070 0.000000 5 C 2.415508 2.793160 2.394170 1.398064 0.000000 6 C 1.398895 2.425403 2.774118 2.415630 1.381607 7 H 2.132563 3.395637 3.856462 3.404932 2.154210 8 H 3.392200 3.876906 3.377880 2.154943 1.083767 9 H 3.889983 3.409302 2.140514 1.082220 2.159420 10 H 3.393472 2.132995 1.082131 2.147651 3.386244 11 C 2.558337 1.474330 2.447213 3.737002 4.264301 12 O 3.673685 2.391793 2.822907 4.201912 5.024309 13 O 2.836623 2.388182 3.658433 4.816040 5.037156 14 H 3.797509 3.202262 4.340648 5.591678 5.935534 15 O 1.350927 2.448240 3.696282 4.155698 3.610826 16 H 1.909546 2.493205 3.880493 4.618236 4.319425 6 7 8 9 10 6 C 0.000000 7 H 1.082486 0.000000 8 H 2.133029 2.476958 0.000000 9 H 3.396199 4.302193 2.489568 0.000000 10 H 3.855945 4.938125 4.287820 2.484292 0.000000 11 C 3.812944 4.684817 5.347880 4.587727 2.584443 12 O 4.817027 5.763643 6.085900 4.846304 2.459796 13 O 4.233748 4.870432 6.098290 5.766688 3.945525 14 H 5.191163 5.840045 7.007764 6.479675 4.426030 15 O 2.332267 2.511849 4.464799 5.237568 4.571645 16 H 3.155870 3.466370 5.258265 5.688307 4.585809 11 12 13 14 15 11 C 0.000000 12 O 1.205357 0.000000 13 O 1.376516 2.239234 0.000000 14 H 1.899325 2.265238 0.969721 0.000000 15 O 3.025148 4.230458 2.634358 3.563944 0.000000 16 H 2.551836 3.721496 1.805939 2.674177 0.970672 16 16 H 0.000000 Stoichiometry C7H6O3 Framework group CS[SG(C7H6O3)] Deg. of freedom 29 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 -0.160246 -1.065535 -0.000000 2 6 0 0.000000 0.337676 0.000000 3 6 0 1.300115 0.871759 0.000000 4 6 0 2.413141 0.057506 0.000000 5 6 0 2.240753 -1.329888 0.000000 6 6 0 0.974789 -1.883217 0.000000 7 1 0 0.827380 -2.955619 0.000000 8 1 0 3.105474 -1.983194 0.000000 9 1 0 3.405979 0.488171 0.000000 10 1 0 1.396976 1.949546 0.000000 11 6 0 -1.107350 1.311034 -0.000000 12 8 0 -0.997792 2.511402 -0.000000 13 8 0 -2.355602 0.730806 -0.000000 14 1 0 -3.001262 1.454327 -0.000000 15 8 0 -1.350607 -1.704318 -0.000000 16 1 0 -2.069747 -1.052366 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3395279 1.2132648 0.7989396 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A' symmetry. There are 86 symmetry adapted cartesian basis functions of A" symmetry. There are 220 symmetry adapted basis functions of A' symmetry. There are 86 symmetry adapted basis functions of A" symmetry. 306 basis functions, 468 primitive gaussians, 326 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 502.0580334470 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 306 RedAO= T EigKep= 2.36D-06 NBF= 220 86 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 220 86 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") (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") (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) = -496.212519060 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 306 NOA= 36 NOB= 36 NVA= 270 NVB= 270 **** Warning!!: The largest alpha MO coefficient is 0.16959809D+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= 3.24D-13 3.33D-08 XBig12= 6.82D+01 2.17D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.24D-13 3.33D-08 XBig12= 1.88D-01 2.51D-01. 3 vectors produced by pass 2 Test12= 3.24D-13 3.33D-08 XBig12= 9.31D-04 1.66D-02. 3 vectors produced by pass 3 Test12= 3.24D-13 3.33D-08 XBig12= 2.79D-06 4.27D-04. 3 vectors produced by pass 4 Test12= 3.24D-13 3.33D-08 XBig12= 6.49D-09 3.24D-05. 3 vectors produced by pass 5 Test12= 3.24D-13 3.33D-08 XBig12= 2.01D-11 1.72D-06. 1 vectors produced by pass 6 Test12= 3.24D-13 3.33D-08 XBig12= 6.75D-14 1.31D-07. 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 = 14.8668 Anisotropy = 153.0362 XX= -55.4807 YX= -29.4539 ZX= 0.0000 XY= -11.4293 YY= -16.8098 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 116.8910 Eigenvalues: -64.2827 -8.0078 116.8910 2 C Isotropic = 67.3228 Anisotropy = 130.3716 XX= 20.3144 YX= 30.6332 ZX= 0.0000 XY= 12.1574 YY= 27.4169 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 154.2372 Eigenvalues: 2.1776 45.5536 154.2372 3 C Isotropic = 43.5023 Anisotropy = 191.1318 XX= 21.3252 YX= -17.0447 ZX= -0.0000 XY= -22.7008 YY= -61.7420 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 170.9235 Eigenvalues: -66.2514 25.8347 170.9235 4 C Isotropic = 59.8791 Anisotropy = 170.5516 XX= -26.8478 YX= -38.0109 ZX= 0.0000 XY= -37.6217 YY= 32.9049 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 173.5801 Eigenvalues: -45.1656 51.2227 173.5801 5 C Isotropic = 41.4774 Anisotropy = 191.1679 XX= -32.4285 YX= 48.1043 ZX= -0.0000 XY= 48.3785 YY= -12.0621 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 168.9227 Eigenvalues: -71.5498 27.0592 168.9227 6 C Isotropic = 61.0285 Anisotropy = 148.9439 XX= 49.9285 YX= -8.1946 ZX= -0.0000 XY= -6.9300 YY= -27.1675 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 160.3244 Eigenvalues: -27.9023 50.6633 160.3244 7 H Isotropic = 24.7137 Anisotropy = 5.8866 XX= 28.4926 YX= -1.2206 ZX= 0.0000 XY= -0.4189 YY= 24.0189 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.6296 Eigenvalues: 21.6296 23.8734 28.6381 8 H Isotropic = 24.2304 Anisotropy = 5.1353 XX= 25.2680 YX= 2.0333 ZX= 0.0000 XY= 2.0525 YY= 25.9047 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.5185 Eigenvalues: 21.5185 23.5188 27.6539 9 H Isotropic = 24.8327 Anisotropy = 4.6465 XX= 25.5540 YX= -1.2730 ZX= 0.0000 XY= -1.3195 YY= 27.2233 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.7208 Eigenvalues: 21.7208 24.8469 27.9304 10 H Isotropic = 23.5011 Anisotropy = 7.5177 XX= 28.2829 YX= -1.0350 ZX= 0.0000 XY= -1.3418 YY= 22.3739 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 19.8465 Eigenvalues: 19.8465 22.1439 28.5129 11 C Isotropic = 12.8903 Anisotropy = 74.8231 XX= -84.9486 YX= 11.4164 ZX= 0.0000 XY= -19.7882 YY= 62.6537 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 60.9657 Eigenvalues: -85.0672 60.9657 62.7723 12 O Isotropic = -70.1364 Anisotropy = 488.5107 XX= -212.0703 YX= -50.4078 ZX= 0.0000 XY= -16.1284 YY= -253.8764 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 255.5374 Eigenvalues: -272.2633 -193.6833 255.5374 13 O Isotropic = 126.1221 Anisotropy = 193.5259 XX= 224.5806 YX= 40.3194 ZX= -0.0000 XY= 126.1158 YY= 28.5215 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 125.2644 Eigenvalues: -2.0373 125.2644 255.1394 14 H Isotropic = 25.9004 Anisotropy = 10.4546 XX= 30.4239 YX= -6.4884 ZX= -0.0000 XY= -2.2507 YY= 25.0650 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 22.2122 Eigenvalues: 22.2122 22.6188 32.8701 15 O Isotropic = 186.2895 Anisotropy = 104.4657 XX= 166.4988 YX= 34.6357 ZX= -0.0000 XY= 29.4072 YY= 136.4365 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 255.9334 Eigenvalues: 116.0938 186.8415 255.9334 16 H Isotropic = 23.7142 Anisotropy = 17.9263 XX= 27.8270 YX= -7.3619 ZX= -0.0000 XY= -5.0216 YY= 30.7738 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 12.5418 Eigenvalues: 12.5418 22.9358 35.6651 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') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (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 -- -19.19758 -19.16395 -19.12922 -10.32577 -10.26203 Alpha occ. eigenvalues -- -10.20373 -10.19576 -10.19338 -10.18431 -10.18232 Alpha occ. eigenvalues -- -1.13264 -1.08026 -1.04048 -0.87571 -0.78843 Alpha occ. eigenvalues -- -0.76203 -0.68906 -0.63148 -0.61575 -0.57808 Alpha occ. eigenvalues -- -0.52912 -0.51397 -0.49375 -0.47688 -0.46899 Alpha occ. eigenvalues -- -0.45249 -0.43847 -0.42483 -0.40382 -0.38548 Alpha occ. eigenvalues -- -0.36383 -0.35866 -0.34672 -0.30640 -0.27794 Alpha occ. eigenvalues -- -0.24642 Alpha virt. eigenvalues -- -0.06798 -0.01808 -0.01066 0.00589 0.02459 Alpha virt. eigenvalues -- 0.03054 0.03096 0.04327 0.04575 0.05205 Alpha virt. eigenvalues -- 0.06765 0.07532 0.07710 0.08859 0.09158 Alpha virt. eigenvalues -- 0.11658 0.12035 0.12664 0.13075 0.13900 Alpha virt. eigenvalues -- 0.13922 0.14367 0.15841 0.16046 0.16403 Alpha virt. eigenvalues -- 0.16946 0.18377 0.18728 0.18987 0.19747 Alpha virt. eigenvalues -- 0.20023 0.20661 0.21325 0.22094 0.22223 Alpha virt. eigenvalues -- 0.22799 0.23585 0.24602 0.24924 0.25705 Alpha virt. eigenvalues -- 0.26259 0.26823 0.27242 0.28346 0.28721 Alpha virt. eigenvalues -- 0.29419 0.30774 0.31304 0.32170 0.33542 Alpha virt. eigenvalues -- 0.34353 0.35669 0.37602 0.38078 0.39374 Alpha virt. eigenvalues -- 0.43577 0.46266 0.46965 0.47557 0.48407 Alpha virt. eigenvalues -- 0.50510 0.50772 0.51423 0.51854 0.53151 Alpha virt. eigenvalues -- 0.53669 0.56287 0.56625 0.57467 0.57624 Alpha virt. eigenvalues -- 0.59346 0.60272 0.61239 0.61958 0.62118 Alpha virt. eigenvalues -- 0.63191 0.64621 0.65761 0.67922 0.69549 Alpha virt. eigenvalues -- 0.70384 0.71621 0.71826 0.74285 0.75251 Alpha virt. eigenvalues -- 0.76774 0.77991 0.78995 0.79706 0.80190 Alpha virt. eigenvalues -- 0.81895 0.82310 0.82775 0.84716 0.85690 Alpha virt. eigenvalues -- 0.88615 0.91545 0.94422 0.96832 0.98130 Alpha virt. eigenvalues -- 0.99124 1.00128 1.02076 1.04889 1.06151 Alpha virt. eigenvalues -- 1.08322 1.08483 1.10843 1.12477 1.13506 Alpha virt. eigenvalues -- 1.13512 1.15431 1.16504 1.16506 1.18248 Alpha virt. eigenvalues -- 1.21806 1.23801 1.24462 1.27076 1.27321 Alpha virt. eigenvalues -- 1.30018 1.31905 1.33526 1.34512 1.34548 Alpha virt. eigenvalues -- 1.37356 1.37827 1.38418 1.44865 1.47007 Alpha virt. eigenvalues -- 1.48834 1.54668 1.54945 1.55487 1.56486 Alpha virt. eigenvalues -- 1.56759 1.59997 1.63374 1.63480 1.67634 Alpha virt. eigenvalues -- 1.67651 1.68503 1.70257 1.79050 1.79166 Alpha virt. eigenvalues -- 1.85009 1.86862 1.88694 1.91570 1.92529 Alpha virt. eigenvalues -- 1.96861 2.01980 2.05578 2.08022 2.08799 Alpha virt. eigenvalues -- 2.10502 2.19637 2.21931 2.23172 2.26401 Alpha virt. eigenvalues -- 2.30752 2.35478 2.37329 2.47303 2.53612 Alpha virt. eigenvalues -- 2.56794 2.62325 2.62854 2.64961 2.66223 Alpha virt. eigenvalues -- 2.67375 2.69185 2.71874 2.73983 2.75613 Alpha virt. eigenvalues -- 2.76962 2.77395 2.78841 2.82796 2.84031 Alpha virt. eigenvalues -- 2.88140 2.90802 2.91921 2.93100 3.03488 Alpha virt. eigenvalues -- 3.06688 3.08746 3.10128 3.11205 3.12281 Alpha virt. eigenvalues -- 3.16200 3.20676 3.24346 3.26035 3.27952 Alpha virt. eigenvalues -- 3.27975 3.30265 3.32416 3.35468 3.38372 Alpha virt. eigenvalues -- 3.39928 3.42036 3.45300 3.45321 3.47544 Alpha virt. eigenvalues -- 3.51727 3.55490 3.55798 3.58160 3.58343 Alpha virt. eigenvalues -- 3.60022 3.61748 3.61994 3.66257 3.68323 Alpha virt. eigenvalues -- 3.70983 3.74465 3.76450 3.76900 3.80424 Alpha virt. eigenvalues -- 3.84668 3.86930 3.91537 3.94040 3.95098 Alpha virt. eigenvalues -- 3.97921 4.04722 4.05692 4.11904 4.18364 Alpha virt. eigenvalues -- 4.42747 4.55788 4.62878 4.77699 4.83905 Alpha virt. eigenvalues -- 4.93597 5.00885 5.04043 5.25368 5.27807 Alpha virt. eigenvalues -- 5.52045 5.59222 5.81245 6.00420 6.12534 Alpha virt. eigenvalues -- 6.73364 6.78343 6.83987 6.87065 6.92461 Alpha virt. eigenvalues -- 6.96338 7.00805 7.04867 7.06790 7.16031 Alpha virt. eigenvalues -- 7.22640 7.26526 7.32052 7.38600 7.43799 Alpha virt. eigenvalues -- 23.67773 23.95435 24.00870 24.07421 24.12184 Alpha virt. eigenvalues -- 24.14897 24.18108 49.91984 50.00953 50.07411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.262032 -1.966469 -0.449858 -0.507201 0.657377 -2.046107 2 C -1.966469 7.804362 -0.101156 0.145070 -0.713024 0.469937 3 C -0.449858 -0.101156 7.525046 -0.449446 0.296594 -0.553142 4 C -0.507201 0.145070 -0.449446 5.885197 0.193937 0.413232 5 C 0.657377 -0.713024 0.296594 0.193937 5.317852 0.061270 6 C -2.046107 0.469937 -0.553142 0.413232 0.061270 7.392599 7 H -0.067984 0.017262 -0.009523 0.021037 -0.082319 0.466187 8 H 0.014222 0.001643 0.014130 -0.056770 0.422224 -0.059697 9 H -0.014135 0.036178 -0.080420 0.443477 -0.078047 0.031503 10 H 0.008820 -0.065722 0.455328 -0.074057 0.032196 -0.011940 11 C 0.177935 -0.320475 -0.000475 0.006092 0.022740 -0.153406 12 O -0.044140 0.020896 -0.103753 0.092680 -0.009302 0.026789 13 O -0.173428 0.246075 0.007405 -0.004091 0.004832 0.030842 14 H 0.022370 -0.084757 0.008944 0.003860 0.000420 -0.001857 15 O 0.509962 -0.158881 -0.050730 -0.000751 -0.026271 -0.297519 16 H -0.070489 -0.022157 -0.007005 -0.000553 0.000196 0.114290 7 8 9 10 11 12 1 C -0.067984 0.014222 -0.014135 0.008820 0.177935 -0.044140 2 C 0.017262 0.001643 0.036178 -0.065722 -0.320475 0.020896 3 C -0.009523 0.014130 -0.080420 0.455328 -0.000475 -0.103753 4 C 0.021037 -0.056770 0.443477 -0.074057 0.006092 0.092680 5 C -0.082319 0.422224 -0.078047 0.032196 0.022740 -0.009302 6 C 0.466187 -0.059697 0.031503 -0.011940 -0.153406 0.026789 7 H 0.558995 -0.006171 -0.000354 0.000083 0.000930 0.000003 8 H -0.006171 0.583304 -0.004972 -0.000404 0.000661 0.000008 9 H -0.000354 -0.004972 0.580197 -0.005176 0.002761 -0.000034 10 H 0.000083 -0.000404 -0.005176 0.536490 -0.007404 0.005510 11 C 0.000930 0.000661 0.002761 -0.007404 5.173228 0.311654 12 O 0.000003 0.000008 -0.000034 0.005510 0.311654 8.275465 13 O 0.000098 -0.000001 0.000042 0.000625 0.032685 -0.072602 14 H -0.000006 0.000000 -0.000001 -0.000162 0.042823 0.008811 15 O -0.000061 -0.000623 0.000175 -0.000200 0.040308 -0.003922 16 H 0.000141 0.000028 -0.000005 -0.000081 -0.003786 0.005490 13 14 15 16 1 C -0.173428 0.022370 0.509962 -0.070489 2 C 0.246075 -0.084757 -0.158881 -0.022157 3 C 0.007405 0.008944 -0.050730 -0.007005 4 C -0.004091 0.003860 -0.000751 -0.000553 5 C 0.004832 0.000420 -0.026271 0.000196 6 C 0.030842 -0.001857 -0.297519 0.114290 7 H 0.000098 -0.000006 -0.000061 0.000141 8 H -0.000001 0.000000 -0.000623 0.000028 9 H 0.000042 -0.000001 0.000175 -0.000005 10 H 0.000625 -0.000162 -0.000200 -0.000081 11 C 0.032685 0.042823 0.040308 -0.003786 12 O -0.072602 0.008811 -0.003922 0.005490 13 O 8.215691 0.228294 0.015979 0.015748 14 H 0.228294 0.421373 0.003284 0.003190 15 O 0.015979 0.003284 8.200431 0.264622 16 H 0.015748 0.003190 0.264622 0.349977 Mulliken charges: 1 1 C -0.312908 2 C 0.691219 3 C -0.501938 4 C -0.111712 5 C -0.100675 6 C 0.117020 7 H 0.101681 8 H 0.092418 9 H 0.088813 10 H 0.126093 11 C 0.673729 12 O -0.513551 13 O -0.548193 14 H 0.343414 15 O -0.495804 16 H 0.350395 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.312908 2 C 0.691219 3 C -0.375845 4 C -0.022899 5 C -0.008258 6 C 0.218701 11 C 0.673729 12 O -0.513551 13 O -0.204779 15 O -0.145409 Electronic spatial extent (au): = 1356.1170 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1464 Y= -0.7775 Z= -0.0000 Tot= 0.7912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7540 YY= -63.3846 ZZ= -60.1349 XY= -3.9461 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.3372 YY= -7.2934 ZZ= -4.0438 XY= -3.9461 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.0664 YYY= -18.6444 ZZZ= -0.0000 XYY= 7.0015 XXY= 13.2125 XXZ= -0.0000 XZZ= -11.7526 YZZ= 4.4866 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -761.0022 YYYY= -806.5424 ZZZZ= -64.4031 XXXY= 60.6174 XXXZ= -0.0000 YYYX= 112.4693 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -250.2116 XXZZ= -180.6339 YYZZ= -141.6454 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.2154 N-N= 5.020580334470D+02 E-N=-2.165045185356D+03 KE= 4.943696567238D+02 Symmetry A' KE= 4.748951404063D+02 Symmetry A" KE= 1.947451631752D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-311+G(2d,p)\C7H6O3\BESSELMAN\25-Dec-2 021\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C7H6O3 UW-Bootcam p salicylic acid\\0,1\C\C,1,1.412331367\C,2,1.405540346,1,118.8476244\ C,3,1.379069685,2,121.4793673,1,0.,0\C,4,1.398063843,3,119.1050628,2,0 .,0\C,5,1.381606974,4,120.6921031,3,0.,0\H,6,1.082485643,5,121.4358293 ,4,180.,0\H,5,1.083766502,4,119.988525,3,180.,0\H,4,1.082219773,3,120. 3622319,2,180.,0\H,3,1.082130709,2,117.4680893,1,180.,0\C,2,1.47433029 5,1,124.8004677,6,180.,0\O,11,1.205357329,2,126.1004368,1,180.,0\O,11, 1.376516468,2,113.7540738,1,0.,0\H,13,0.969720592,11,106.8147821,2,180 .,0\O,1,1.350926731,2,124.7342515,3,180.,0\H,15,0.970671803,1,109.5861 111,2,0.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-496.2125191\RMSD=3 .893e-09\Dipole=-0.0225239,0.,-0.3104478\Quadrupole=8.9120568,-3.00644 37,-5.9056131,0.,-1.2968448,0.\PG=CS [SG(C7H6O3)]\\@ The archive entry for this job was punched. A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 19 minutes 44.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 43.1 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 15:31:01 2021.