Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/664025/Gau-27732.inp" -scrdir="/scratch/webmo-13362/664025/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 27733. 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-Nov-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #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; ---------- C9H8O3 exo ---------- 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 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 C 4 B7 5 A6 1 D5 0 C 1 B8 2 A7 3 D6 0 H 9 B9 1 A8 2 D7 0 C 9 B10 1 A9 2 D8 0 O 11 B11 9 A10 1 D9 0 C 8 B12 4 A11 5 D10 0 O 13 B13 8 A12 4 D11 0 O 11 B14 9 A13 1 D12 0 H 8 B15 4 A14 5 D13 0 H 4 B16 5 A15 1 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 3 A17 4 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.52384 B2 1.34058 B3 1.52384 B4 1.54824 B5 1.09639 B6 1.09263 B7 1.57902 B8 1.57902 B9 1.09235 B10 1.51859 B11 1.39449 B12 1.51859 B13 1.19737 B14 1.19737 B15 1.09235 B16 1.09083 B17 1.08491 B18 1.08491 B19 1.09083 A1 107.58668 A2 107.58668 A3 100.02793 A4 114.35209 A5 112.32975 A6 100.65354 A7 105.18172 A8 111.63229 A9 112.83356 A10 109.82534 A11 112.83356 A12 128.83025 A13 128.83025 A14 111.63229 A15 118.03142 A16 127.55536 A17 127.55536 A18 117.20355 D1 0. D2 -33.48169 D3 169.28023 D4 -65.70805 D5 57.35027 D6 70.55303 D7 57.39839 D8 -179.50707 D9 110.41134 D10 75.93702 D11 68.5839 D12 -68.5839 D13 -160.96845 D14 -178.66279 D15 -174.22034 D16 174.22034 D17 -162.34709 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 1.523838 3 6 0 1.277921 0.000000 1.928891 4 6 0 2.155731 0.000000 0.683286 5 6 0 1.271605 0.841073 -0.269593 6 1 0 1.602876 0.837430 -1.314735 7 1 0 1.164741 1.874874 0.067555 8 6 0 1.979212 -1.436978 0.053004 9 6 0 0.507364 -1.436978 -0.413517 10 1 0 -0.122162 -2.223343 0.009029 11 6 0 0.586044 -1.623651 -1.918537 12 8 0 1.920282 -1.703160 -2.316135 13 6 0 2.781869 -1.623651 -1.222542 14 8 0 3.969770 -1.684516 -1.359953 15 8 0 -0.305806 -1.684516 -2.715152 16 1 0 2.250386 -2.223343 0.761039 17 1 0 3.198687 0.294206 0.808215 18 1 0 1.649744 -0.086612 2.944404 19 1 0 -0.888921 -0.086612 2.139742 20 1 0 -0.924491 0.294206 -0.498678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523838 0.000000 3 C 2.313807 1.340578 0.000000 4 C 2.261428 2.313807 1.523838 0.000000 5 C 1.548245 2.353885 2.353885 1.548245 0.000000 6 H 2.235850 3.365709 3.365709 2.235850 1.096392 7 H 2.208243 2.644340 2.644340 2.208243 1.092627 8 C 2.446425 2.854039 2.464887 1.579025 2.407133 9 C 1.579025 2.464887 2.854039 2.446425 2.407133 10 H 2.226715 2.693107 3.254129 3.253717 3.377996 11 C 2.580790 3.850927 4.232924 3.445235 3.043661 12 O 3.457271 4.618835 4.618835 3.457271 3.328999 13 C 3.445235 4.232924 3.850927 2.580790 3.043661 14 O 4.521741 5.187766 4.571668 3.209854 3.853256 15 O 3.209854 4.571668 5.187766 4.521741 3.853256 16 H 3.253717 3.254129 2.693107 2.226715 3.377996 17 H 3.312305 3.290938 2.243171 1.090835 2.274726 18 H 3.376192 2.178799 1.084906 2.318659 3.366506 19 H 2.318659 1.084906 2.178799 3.376192 3.366506 20 H 1.090835 2.243171 3.290938 3.312305 2.274726 6 7 8 9 10 6 H 0.000000 7 H 1.782969 0.000000 8 C 2.680535 3.410562 0.000000 9 C 2.680535 3.410562 1.544014 0.000000 10 H 3.754522 4.295920 2.244121 1.092346 0.000000 11 C 2.730466 4.064373 2.421310 1.518592 2.139322 12 O 2.749208 4.365220 2.384774 2.384774 3.138241 13 C 2.730466 4.064373 1.518592 2.421310 3.210887 14 O 3.458965 4.751339 2.453577 3.597953 4.348374 15 O 3.458965 4.751339 3.597953 2.453577 2.783024 16 H 3.754522 4.295920 1.092346 2.244121 2.488876 17 H 2.710834 2.680303 2.248212 3.425324 4.243205 18 H 4.358476 3.515525 3.208151 3.795280 4.040012 19 H 4.358476 3.515525 3.795280 3.208151 3.113434 20 H 2.710834 2.680303 3.425324 2.248212 2.690641 11 12 13 14 15 11 C 0.000000 12 O 1.394489 0.000000 13 C 2.303488 1.394489 0.000000 14 O 3.430062 2.261643 1.197370 0.000000 15 O 1.197370 2.261643 3.430062 4.485210 0.000000 16 H 3.210887 3.138241 2.139322 2.783024 4.348374 17 H 4.235476 3.922417 2.824162 3.034941 5.348918 18 H 5.209812 5.509963 4.583409 5.144250 6.197422 19 H 4.583409 5.509963 5.209812 6.197422 5.144250 20 H 2.824162 3.922417 4.235476 5.348918 3.034941 16 17 18 19 20 16 H 0.000000 17 H 2.690641 0.000000 18 H 3.113434 2.665999 0.000000 19 H 4.040012 4.315846 2.663138 0.000000 20 H 4.243205 4.325340 4.315846 2.665999 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 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 -0.323004 1.195573 1.130714 2 6 0 0.371857 2.471214 0.670289 3 6 0 0.371857 2.471214 -0.670289 4 6 0 -0.323004 1.195573 -1.130714 5 6 0 -1.368329 1.034815 0.000000 6 1 0 -1.889588 0.070261 0.000000 7 1 0 -2.106998 1.839925 0.000000 8 6 0 0.677012 0.027405 -0.772007 9 6 0 0.677012 0.027405 0.772007 10 1 0 1.651239 0.172006 1.244438 11 6 0 0.143291 -1.342655 1.151744 12 8 0 -0.161031 -2.067550 0.000000 13 6 0 0.143291 -1.342655 -1.151744 14 8 0 -0.037609 -1.801994 -2.242605 15 8 0 -0.037609 -1.801994 2.242605 16 1 0 1.651239 0.172006 -1.244438 17 1 0 -0.675141 1.164153 -2.162670 18 1 0 0.857244 3.181234 -1.331569 19 1 0 0.857244 3.181234 1.331569 20 1 0 -0.675141 1.164153 2.162670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5752383 1.0285327 0.7222132 Standard basis: 6-31G(d) (6D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 89 symmetry adapted cartesian basis functions of A" symmetry. There are 107 symmetry adapted basis functions of A' symmetry. There are 89 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 713.5091716942 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 196 RedAO= T EigKep= 9.28D-04 NBF= 107 89 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 107 89 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') (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") 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) = -573.426248162 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 196 NBasis= 196 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 196 NOA= 43 NOB= 43 NVA= 153 NVB= 153 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= 20 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= 2.19D-13 3.33D-08 XBig12= 1.79D+01 1.66D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.19D-13 3.33D-08 XBig12= 5.68D-02 1.38D-01. 3 vectors produced by pass 2 Test12= 2.19D-13 3.33D-08 XBig12= 3.31D-04 4.92D-03. 3 vectors produced by pass 3 Test12= 2.19D-13 3.33D-08 XBig12= 1.29D-06 3.61D-04. 3 vectors produced by pass 4 Test12= 2.19D-13 3.33D-08 XBig12= 3.32D-09 1.33D-05. 3 vectors produced by pass 5 Test12= 2.19D-13 3.33D-08 XBig12= 9.07D-12 1.00D-06. 1 vectors produced by pass 6 Test12= 2.19D-13 3.33D-08 XBig12= 3.00D-14 3.93D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 = 139.8655 Anisotropy = 13.4290 XX= 144.2331 YX= -7.2639 ZX= 13.4682 XY= -4.8055 YY= 133.1596 ZY= -2.7789 XZ= -8.8073 YZ= -4.0323 ZZ= 142.2040 Eigenvalues: 130.0891 140.6893 148.8182 2 C Isotropic = 55.3249 Anisotropy = 155.7025 XX= 106.3566 YX= -76.6220 ZX= 10.8164 XY= -94.8607 YY= 8.2310 ZY= -47.5504 XZ= 2.0906 YZ= -1.8680 ZZ= 51.3870 Eigenvalues: -44.9646 51.8127 159.1266 3 C Isotropic = 55.3249 Anisotropy = 155.7025 XX= 106.3566 YX= -76.6220 ZX= -10.8164 XY= -94.8607 YY= 8.2310 ZY= 47.5504 XZ= -2.0906 YZ= 1.8680 ZZ= 51.3870 Eigenvalues: -44.9646 51.8127 159.1266 4 C Isotropic = 139.8655 Anisotropy = 13.4290 XX= 144.2331 YX= -7.2639 ZX= -13.4682 XY= -4.8055 YY= 133.1596 ZY= 2.7789 XZ= 8.8073 YZ= 4.0323 ZZ= 142.2040 Eigenvalues: 130.0891 140.6893 148.8182 5 C Isotropic = 144.6401 Anisotropy = 28.2301 XX= 147.2998 YX= 20.9491 ZX= 0.0000 XY= 19.2774 YY= 138.4272 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 148.1933 Eigenvalues: 122.2668 148.1933 163.4602 6 H Isotropic = 30.6525 Anisotropy = 8.6378 XX= 34.1307 YX= 3.2584 ZX= 0.0000 XY= 3.3061 YY= 31.6866 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 26.1402 Eigenvalues: 26.1402 29.4063 36.4110 7 H Isotropic = 30.5395 Anisotropy = 9.6484 XX= 35.2726 YX= -3.0435 ZX= 0.0000 XY= -4.4074 YY= 28.8037 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 27.5422 Eigenvalues: 27.1045 27.5422 36.9717 8 C Isotropic = 139.5966 Anisotropy = 30.7521 XX= 126.3294 YX= 2.8434 ZX= 10.0398 XY= -0.7789 YY= 154.5528 ZY= 11.8628 XZ= 10.0584 YZ= 8.1006 ZZ= 137.9078 Eigenvalues: 119.9793 138.7126 160.0980 9 C Isotropic = 139.5966 Anisotropy = 30.7521 XX= 126.3294 YX= 2.8434 ZX= -10.0398 XY= -0.7789 YY= 154.5528 ZY= -11.8628 XZ= -10.0584 YZ= -8.1006 ZZ= 137.9078 Eigenvalues: 119.9793 138.7126 160.0980 10 H Isotropic = 29.5974 Anisotropy = 7.5569 XX= 32.7327 YX= -1.2517 ZX= 4.8157 XY= 0.1469 YY= 27.3598 ZY= 0.4932 XZ= 1.7319 YZ= -1.5272 ZZ= 28.6997 Eigenvalues: 26.8032 27.3536 34.6354 11 C Isotropic = 25.4584 Anisotropy = 79.4613 XX= 54.6039 YX= -34.2687 ZX= -24.8779 XY= -30.4595 YY= -3.0149 ZY= -55.9769 XZ= -31.6109 YZ= -75.7410 ZZ= 24.7863 Eigenvalues: -71.0873 69.0299 78.4326 12 O Isotropic = -20.6431 Anisotropy = 222.4836 XX= 105.7021 YX= -31.8456 ZX= -0.0000 XY= -86.0522 YY= -30.4374 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= -137.1938 Eigenvalues: -137.1938 -52.4147 127.6793 13 C Isotropic = 25.4584 Anisotropy = 79.4613 XX= 54.6039 YX= -34.2687 ZX= 24.8779 XY= -30.4595 YY= -3.0149 ZY= 55.9769 XZ= 31.6109 YZ= 75.7410 ZZ= 24.7863 Eigenvalues: -71.0873 69.0299 78.4326 14 O Isotropic = -89.8476 Anisotropy = 621.8170 XX= 254.5334 YX= -174.7123 ZX= 24.3706 XY= -180.5733 YY= -125.6742 ZY= 23.5773 XZ= -7.8547 YZ= -23.7098 ZZ= -398.4019 Eigenvalues: -398.5275 -195.7123 324.6971 15 O Isotropic = -89.8476 Anisotropy = 621.8170 XX= 254.5334 YX= -174.7123 ZX= -24.3706 XY= -180.5733 YY= -125.6742 ZY= -23.5773 XZ= 7.8547 YZ= 23.7098 ZZ= -398.4019 Eigenvalues: -398.5275 -195.7123 324.6971 16 H Isotropic = 29.5974 Anisotropy = 7.5569 XX= 32.7327 YX= -1.2517 ZX= -4.8157 XY= 0.1469 YY= 27.3598 ZY= -0.4932 XZ= -1.7319 YZ= 1.5272 ZZ= 28.6997 Eigenvalues: 26.8032 27.3536 34.6354 17 H Isotropic = 29.0114 Anisotropy = 8.4436 XX= 25.6531 YX= -0.8148 ZX= 2.2121 XY= -0.5482 YY= 27.3032 ZY= -1.2214 XZ= 1.4682 YZ= -0.8263 ZZ= 34.0779 Eigenvalues: 25.1639 27.2299 34.6405 18 H Isotropic = 25.8977 Anisotropy = 1.3394 XX= 25.3290 YX= 1.3533 ZX= -0.7977 XY= -0.9159 YY= 25.9160 ZY= 1.6994 XZ= -0.3511 YZ= -0.9006 ZZ= 26.4483 Eigenvalues: 24.9486 25.9540 26.7906 19 H Isotropic = 25.8977 Anisotropy = 1.3394 XX= 25.3290 YX= 1.3533 ZX= 0.7977 XY= -0.9159 YY= 25.9160 ZY= -1.6994 XZ= 0.3511 YZ= 0.9006 ZZ= 26.4483 Eigenvalues: 24.9486 25.9540 26.7906 20 H Isotropic = 29.0114 Anisotropy = 8.4436 XX= 25.6531 YX= -0.8148 ZX= -2.2121 XY= -0.5482 YY= 27.3032 ZY= 1.2214 XZ= -1.4682 YZ= 0.8263 ZZ= 34.0779 Eigenvalues: 25.1639 27.2299 34.6405 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') (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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22033 -19.16176 -19.16175 -10.33714 -10.33712 Alpha occ. eigenvalues -- -10.23074 -10.23054 -10.22513 -10.22512 -10.20767 Alpha occ. eigenvalues -- -10.20721 -10.20637 -1.13810 -1.07426 -1.03492 Alpha occ. eigenvalues -- -0.91436 -0.79987 -0.75698 -0.72834 -0.68061 Alpha occ. eigenvalues -- -0.62553 -0.61017 -0.55956 -0.54587 -0.53918 Alpha occ. eigenvalues -- -0.52216 -0.48227 -0.47653 -0.46185 -0.43962 Alpha occ. eigenvalues -- -0.43009 -0.42015 -0.41119 -0.38911 -0.38301 Alpha occ. eigenvalues -- -0.37702 -0.36436 -0.35245 -0.35007 -0.32960 Alpha occ. eigenvalues -- -0.30530 -0.27873 -0.26434 Alpha virt. eigenvalues -- -0.03317 -0.00882 -0.00502 0.08568 0.09653 Alpha virt. eigenvalues -- 0.12525 0.13772 0.14136 0.14665 0.15199 Alpha virt. eigenvalues -- 0.15223 0.15477 0.16407 0.17598 0.19382 Alpha virt. eigenvalues -- 0.19389 0.22708 0.24429 0.24841 0.27945 Alpha virt. eigenvalues -- 0.31970 0.33548 0.34962 0.36266 0.39836 Alpha virt. eigenvalues -- 0.46800 0.49077 0.50752 0.53412 0.55763 Alpha virt. eigenvalues -- 0.56279 0.56414 0.57099 0.58393 0.58751 Alpha virt. eigenvalues -- 0.60475 0.61195 0.63451 0.64598 0.65346 Alpha virt. eigenvalues -- 0.65416 0.67198 0.70816 0.72440 0.73123 Alpha virt. eigenvalues -- 0.75910 0.80394 0.80856 0.81119 0.81361 Alpha virt. eigenvalues -- 0.82791 0.83111 0.85068 0.85484 0.87650 Alpha virt. eigenvalues -- 0.90501 0.91652 0.92419 0.96475 0.97876 Alpha virt. eigenvalues -- 0.99104 0.99376 1.01241 1.03608 1.04542 Alpha virt. eigenvalues -- 1.06553 1.06581 1.12647 1.14513 1.19016 Alpha virt. eigenvalues -- 1.19239 1.26724 1.31683 1.35784 1.38895 Alpha virt. eigenvalues -- 1.39403 1.40379 1.42992 1.45153 1.52268 Alpha virt. eigenvalues -- 1.52841 1.57950 1.59711 1.62171 1.65810 Alpha virt. eigenvalues -- 1.68100 1.71869 1.72401 1.73712 1.74074 Alpha virt. eigenvalues -- 1.75757 1.78455 1.78605 1.79163 1.81161 Alpha virt. eigenvalues -- 1.82417 1.84641 1.86193 1.89856 1.93027 Alpha virt. eigenvalues -- 1.93513 1.95931 1.98152 1.99072 2.03419 Alpha virt. eigenvalues -- 2.04978 2.06581 2.09077 2.13335 2.13718 Alpha virt. eigenvalues -- 2.15684 2.18207 2.23210 2.26479 2.30407 Alpha virt. eigenvalues -- 2.30463 2.39198 2.39443 2.40934 2.44567 Alpha virt. eigenvalues -- 2.45062 2.49242 2.49582 2.53892 2.58711 Alpha virt. eigenvalues -- 2.60074 2.63831 2.64544 2.69447 2.71064 Alpha virt. eigenvalues -- 2.72588 2.73872 2.75978 2.80616 2.82232 Alpha virt. eigenvalues -- 2.87385 2.90853 2.98622 2.98883 3.13777 Alpha virt. eigenvalues -- 3.21617 4.03819 4.07992 4.18926 4.23274 Alpha virt. eigenvalues -- 4.25356 4.31899 4.43372 4.50437 4.50823 Alpha virt. eigenvalues -- 4.64415 4.78161 4.88730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.015303 0.381099 -0.060414 -0.049191 0.353864 -0.036591 2 C 0.381099 4.948362 0.663334 -0.060414 -0.068072 0.005801 3 C -0.060414 0.663334 4.948362 0.381099 -0.068072 0.005801 4 C -0.049191 -0.060414 0.381099 5.015303 0.353864 -0.036591 5 C 0.353864 -0.068072 -0.068072 0.353864 5.181697 0.365437 6 H -0.036591 0.005801 0.005801 -0.036591 0.365437 0.565546 7 H -0.031261 0.000513 0.000513 -0.031261 0.370990 -0.027241 8 C -0.059002 -0.028709 -0.036895 0.336492 -0.070051 -0.003495 9 C 0.336492 -0.036895 -0.028709 -0.059002 -0.070051 -0.003495 10 H -0.025568 -0.005735 -0.000199 0.002628 0.006023 0.000034 11 C -0.022063 0.003628 0.000970 -0.000132 -0.003638 0.003657 12 O -0.000673 -0.000144 -0.000144 -0.000673 0.001926 0.001599 13 C -0.000132 0.000970 0.003628 -0.022063 -0.003638 0.003657 14 O 0.000041 -0.000012 0.000057 0.000198 -0.000542 -0.000158 15 O 0.000198 0.000057 -0.000012 0.000041 -0.000542 -0.000158 16 H 0.002628 -0.000199 -0.005735 -0.025568 0.006023 0.000034 17 H 0.005552 0.005973 -0.031588 0.373004 -0.031845 -0.001063 18 H 0.006021 -0.043819 0.367887 -0.044394 0.004804 -0.000102 19 H -0.044394 0.367887 -0.043819 0.006021 0.004804 -0.000102 20 H 0.373004 -0.031588 0.005973 0.005552 -0.031845 -0.001063 7 8 9 10 11 12 1 C -0.031261 -0.059002 0.336492 -0.025568 -0.022063 -0.000673 2 C 0.000513 -0.028709 -0.036895 -0.005735 0.003628 -0.000144 3 C 0.000513 -0.036895 -0.028709 -0.000199 0.000970 -0.000144 4 C -0.031261 0.336492 -0.059002 0.002628 -0.000132 -0.000673 5 C 0.370990 -0.070051 -0.070051 0.006023 -0.003638 0.001926 6 H -0.027241 -0.003495 -0.003495 0.000034 0.003657 0.001599 7 H 0.544143 0.006288 0.006288 -0.000124 -0.000091 0.000058 8 C 0.006288 5.427096 0.266186 -0.025220 -0.043285 -0.092314 9 C 0.006288 0.266186 5.427096 0.357257 0.291338 -0.092314 10 H -0.000124 -0.025220 0.357257 0.530467 -0.026781 0.001960 11 C -0.000091 -0.043285 0.291338 -0.026781 4.369045 0.204704 12 O 0.000058 -0.092314 -0.092314 0.001960 0.204704 8.345514 13 C -0.000091 0.291338 -0.043285 0.003195 -0.009665 0.204704 14 O -0.000008 -0.073436 0.003045 -0.000030 0.000218 -0.065854 15 O -0.000008 0.003045 -0.073436 -0.000666 0.609782 -0.065854 16 H -0.000124 0.357257 -0.025220 -0.003843 0.003195 0.001960 17 H -0.001602 -0.042914 0.005487 -0.000107 0.000072 0.000112 18 H 0.000039 0.000936 -0.000163 -0.000017 0.000009 0.000000 19 H 0.000039 -0.000163 0.000936 0.001364 -0.000110 0.000000 20 H -0.001602 0.005487 -0.042914 -0.000003 -0.001096 0.000112 13 14 15 16 17 18 1 C -0.000132 0.000041 0.000198 0.002628 0.005552 0.006021 2 C 0.000970 -0.000012 0.000057 -0.000199 0.005973 -0.043819 3 C 0.003628 0.000057 -0.000012 -0.005735 -0.031588 0.367887 4 C -0.022063 0.000198 0.000041 -0.025568 0.373004 -0.044394 5 C -0.003638 -0.000542 -0.000542 0.006023 -0.031845 0.004804 6 H 0.003657 -0.000158 -0.000158 0.000034 -0.001063 -0.000102 7 H -0.000091 -0.000008 -0.000008 -0.000124 -0.001602 0.000039 8 C 0.291338 -0.073436 0.003045 0.357257 -0.042914 0.000936 9 C -0.043285 0.003045 -0.073436 -0.025220 0.005487 -0.000163 10 H 0.003195 -0.000030 -0.000666 -0.003843 -0.000107 -0.000017 11 C -0.009665 0.000218 0.609782 0.003195 0.000072 0.000009 12 O 0.204704 -0.065854 -0.065854 0.001960 0.000112 0.000000 13 C 4.369045 0.609782 0.000218 -0.026781 -0.001096 -0.000110 14 O 0.609782 7.954473 -0.000030 -0.000666 0.003321 0.000001 15 O 0.000218 -0.000030 7.954473 -0.000030 0.000002 -0.000000 16 H -0.026781 -0.000666 -0.000030 0.530467 -0.000003 0.001364 17 H -0.001096 0.003321 0.000002 -0.000003 0.561567 -0.002359 18 H -0.000110 0.000001 -0.000000 0.001364 -0.002359 0.569942 19 H 0.000009 -0.000000 0.000001 -0.000017 -0.000111 -0.003962 20 H 0.000072 0.000002 0.003321 -0.000107 -0.000137 -0.000111 19 20 1 C -0.044394 0.373004 2 C 0.367887 -0.031588 3 C -0.043819 0.005973 4 C 0.006021 0.005552 5 C 0.004804 -0.031845 6 H -0.000102 -0.001063 7 H 0.000039 -0.001602 8 C -0.000163 0.005487 9 C 0.000936 -0.042914 10 H 0.001364 -0.000003 11 C -0.000110 -0.001096 12 O 0.000000 0.000112 13 C 0.000009 0.000072 14 O -0.000000 0.000002 15 O 0.000001 0.003321 16 H -0.000017 -0.000107 17 H -0.000111 -0.000137 18 H -0.003962 -0.000111 19 H 0.569942 -0.002359 20 H -0.002359 0.561567 Mulliken charges: 1 1 C -0.144913 2 C -0.102034 3 C -0.102034 4 C -0.144913 5 C -0.301137 6 H 0.158497 7 H 0.164544 8 C -0.218642 9 C -0.218642 10 H 0.185364 11 C 0.620244 12 O -0.444679 13 C 0.620244 14 O -0.430400 15 O -0.430400 16 H 0.185364 17 H 0.157736 18 H 0.144033 19 H 0.144033 20 H 0.157736 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012822 2 C 0.041999 3 C 0.041999 4 C 0.012822 5 C 0.021905 8 C -0.033278 9 C -0.033278 11 C 0.620244 12 O -0.444679 13 C 0.620244 14 O -0.430400 15 O -0.430400 Electronic spatial extent (au): = 1613.9326 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2909 Y= 4.6934 Z= 0.0000 Tot= 4.8677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.7136 YY= -74.4336 ZZ= -76.3409 XY= -0.8889 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7824 YY= -2.9376 ZZ= -4.8449 XY= -0.8889 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2346 YYY= 6.7711 ZZZ= -0.0000 XYY= 8.6141 XXY= -7.6344 XXZ= -0.0000 XZZ= 2.4401 YZZ= 24.7030 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -224.0584 YYYY= -1148.0316 ZZZZ= -744.0924 XXXY= -2.5796 XXXZ= -0.0000 YYYX= 14.6650 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -218.3309 XXZZ= -143.5878 YYZZ= -330.6935 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.2228 N-N= 7.135091716942D+02 E-N=-2.763465730844D+03 KE= 5.682905454278D+02 Symmetry A' KE= 3.398548782804D+02 Symmetry A" KE= 2.284356671474D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C9H8O3\BESSELMAN\25-Nov-2021\0 \\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C9H8O3 exo\\0,1\C\C,1,1.523 83823\C,2,1.340578,1,107.5866756\C,3,1.52383823,2,107.5866756,1,0.,0\C ,1,1.548244696,2,100.0279253,3,-33.48169151,0\H,5,1.096391976,1,114.35 2088,2,169.2802277,0\H,5,1.092627111,1,112.3297549,2,-65.70804703,0\C, 4,1.579024759,5,100.6535429,1,57.35026516,0\C,1,1.579024759,2,105.1817 238,3,70.55302878,0\H,9,1.092345525,1,111.6322948,2,57.39839402,0\C,9, 1.518592341,1,112.8335631,2,-179.5070717,0\O,11,1.394488753,9,109.8253 406,1,110.4113437,0\C,8,1.518592341,4,112.8335631,5,75.93701975,0\O,13 ,1.197369971,8,128.8302547,4,68.58389855,0\O,11,1.197369971,9,128.8302 547,1,-68.58389855,0\H,8,1.092345525,4,111.6322948,5,-160.9684459,0\H, 4,1.090834941,5,118.0314196,1,-178.6627874,0\H,3,1.084905608,2,127.555 3591,1,-174.2203356,0\H,2,1.084905608,3,127.5553591,4,174.2203356,0\H, 1,1.090834941,2,117.2035455,3,-162.3470881,0\\Version=ES64L-G16RevC.01 \State=1-A'\HF=-573.4262482\RMSD=3.782e-09\Dipole=-0.5633622,0.4372747 ,1.7773766\Quadrupole=-3.3567873,4.517565,-1.1607777,0.9032991,-0.7737 926,-2.8498588\PG=CS [SG(C1H2O1),X(C8H6O2)]\\@ The archive entry for this job was punched. THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 4 minutes 23.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 25.7 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Nov 25 07:34:41 2021.