Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556276/Gau-21442.inp" -scrdir="/scratch/webmo-13362/556276/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21443. 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 24-Dec-2020 ****************************************** %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; ---------------------- C9H10O2 ethyl benzoate ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 8 B12 9 A11 10 D10 0 H 13 B13 8 A12 9 D11 0 H 12 B14 13 A13 8 D12 0 H 11 B15 10 A14 9 D13 0 H 10 B16 11 A15 12 D14 0 H 9 B17 10 A16 11 D15 0 O 7 B18 8 A17 9 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.51714 B2 1.09547 B3 1.09481 B4 1.09481 B5 1.44471 B6 1.35269 B7 1.49127 B8 1.40148 B9 1.3926 B10 1.39749 B11 1.39709 B12 1.40184 B13 1.08423 B14 1.08659 B15 1.08688 B16 1.08652 B17 1.08507 B18 1.21624 B19 1.09484 B20 1.09484 A1 109.81524 A2 110.961 A3 110.961 A4 107.50064 A5 115.80688 A6 112.5235 A7 117.77081 A8 120.12229 A9 119.97417 A10 120.06653 A11 119.79968 A12 119.54552 A13 119.79565 A14 119.98592 A15 120.11719 A16 121.31172 A17 124.36045 A18 112.10415 A19 112.10415 D1 119.72311 D2 -119.72311 D3 180. D4 180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 0. D11 180. D12 180. D13 180. D14 180. D15 180. D16 0. D17 60.49756 D18 -60.49756 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 1.517138 3 1 0 1.030611 0.000000 1.888490 4 1 0 -0.506895 0.887849 1.908787 5 1 0 -0.506895 -0.887849 1.908787 6 8 0 -1.377843 0.000000 -0.434449 7 6 0 -1.573258 0.000000 -1.772947 8 6 0 -3.018853 0.000000 -2.139202 9 6 0 -3.347294 0.000000 -3.501649 10 6 0 -4.682074 0.000000 -3.898771 11 6 0 -5.696497 0.000000 -2.937563 12 6 0 -5.372949 0.000000 -1.578455 13 6 0 -4.038182 0.000000 -1.176845 14 1 0 -3.779416 0.000000 -0.123948 15 1 0 -6.161672 0.000000 -0.831066 16 1 0 -6.738316 0.000000 -3.247291 17 1 0 -4.932764 0.000000 -4.955973 18 1 0 -2.542447 0.000000 -4.229383 19 8 0 -0.661255 0.000000 -2.577616 20 1 0 0.499537 -0.882840 -0.411978 21 1 0 0.499537 0.882840 -0.411978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517138 0.000000 3 H 2.151407 1.095473 0.000000 4 H 2.165337 1.094809 1.775559 0.000000 5 H 2.165337 1.094809 1.775559 1.775698 0.000000 6 O 1.444714 2.388963 3.346147 2.652844 2.652844 7 C 2.370334 3.646889 4.492912 3.934535 3.934535 8 C 3.699954 4.741550 5.711432 4.846073 4.846073 9 C 4.844164 6.032628 6.944037 6.174865 6.174865 10 C 6.092802 7.159182 8.131861 7.207505 7.207505 11 C 6.409318 7.231489 8.279177 7.155931 7.155931 12 C 5.600009 6.200909 7.281846 6.052075 6.052075 13 C 4.206172 4.854324 5.923592 4.772776 4.772776 14 H 3.781448 4.120333 5.214045 3.953439 3.953439 15 H 6.217465 6.593956 7.689273 6.345989 6.345989 16 H 7.479960 8.252556 9.313026 8.136585 8.136585 17 H 6.992412 8.138386 9.077913 8.215931 8.215931 18 H 4.934745 6.283831 7.084851 6.527547 6.527547 19 O 2.661083 4.147803 4.775826 4.576015 4.576015 20 H 1.094837 2.179548 2.520635 3.087749 2.529600 21 H 1.094837 2.179548 2.520635 2.529600 3.087749 6 7 8 9 10 6 O 0.000000 7 C 1.352687 0.000000 8 C 2.366241 1.491270 0.000000 9 C 3.645058 2.477017 1.401476 0.000000 10 C 4.787428 3.766147 2.421237 1.392603 0.000000 11 C 4.991628 4.284557 2.794129 2.415978 1.397489 12 C 4.155673 3.804665 2.419960 2.793197 2.420986 13 C 2.761984 2.535979 1.401843 2.425291 2.797048 14 H 2.421562 2.754329 2.153998 3.405230 3.881248 15 H 4.800242 4.684088 3.404193 3.879785 3.405881 16 H 6.053655 5.371360 3.881013 3.400548 2.156978 17 H 5.751664 4.627951 3.405474 2.151458 1.086518 18 H 3.969612 2.640720 2.143786 1.085069 2.165019 19 O 2.259793 1.216241 2.398015 2.840536 4.232309 20 H 2.074721 2.632132 4.017683 5.012343 6.307632 21 H 2.074721 2.632132 4.017683 5.012343 6.307632 11 12 13 14 15 11 C 0.000000 12 C 1.397088 0.000000 13 C 2.418705 1.393877 0.000000 14 H 3.404648 2.157531 1.084229 0.000000 15 H 2.157247 1.086589 2.151458 2.484987 0.000000 16 H 1.086884 2.156209 3.402568 4.302367 2.484081 17 H 2.158071 3.406081 3.883566 4.967764 4.304076 18 H 3.408347 3.878035 3.399295 4.287737 4.964609 19 O 5.048091 4.816470 3.655926 3.967797 5.771050 20 H 6.748986 6.051955 4.685650 4.378561 6.732514 21 H 6.748986 6.051955 4.685650 4.378561 6.732514 16 17 18 19 20 16 H 0.000000 17 H 2.485883 0.000000 18 H 4.309271 2.498309 0.000000 19 O 6.113847 4.889005 2.503441 0.000000 20 H 7.823357 7.137029 4.960408 2.610907 0.000000 21 H 7.823357 7.137029 4.960408 2.610907 1.765680 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 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 1.059353 -2.821247 0.000000 2 6 0 0.124463 -4.016106 0.000000 3 1 0 0.707311 -4.943656 0.000000 4 1 0 -0.516096 -4.012200 0.887849 5 1 0 -0.516096 -4.012200 -0.887849 6 8 0 0.241915 -1.630032 0.000000 7 6 0 0.912820 -0.455447 0.000000 8 6 0 0.000000 0.723810 0.000000 9 6 0 0.580894 1.999230 0.000000 10 6 0 -0.225630 3.134511 -0.000000 11 6 0 -1.616879 3.002595 -0.000000 12 6 0 -2.199569 1.732820 -0.000000 13 6 0 -1.395821 0.594013 -0.000000 14 1 0 -1.840839 -0.394679 -0.000000 15 1 0 -3.281303 1.630222 -0.000000 16 1 0 -2.246528 3.888518 -0.000000 17 1 0 0.228402 4.121616 0.000000 18 1 0 1.663215 2.076412 0.000000 19 8 0 2.126943 -0.383704 0.000000 20 1 0 1.706644 -2.804608 -0.882840 21 1 0 1.706644 -2.804608 0.882840 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7544237 0.6049099 0.4990802 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 571.3103814872 Hartrees. NAtoms= 21 NActive= 21 NUniq= 19 SFac= 1.22D+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= 185 RedAO= T EigKep= 4.67D-04 NBF= 137 48 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 137 48 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") 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') 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) = -499.447760685 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 185 NOA= 40 NOB= 40 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.10713397D+02 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= 21 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.93D-13 3.33D-08 XBig12= 2.54D+01 1.10D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.93D-13 3.33D-08 XBig12= 6.52D-02 1.13D-01. 3 vectors produced by pass 2 Test12= 1.93D-13 3.33D-08 XBig12= 3.18D-04 9.02D-03. 3 vectors produced by pass 3 Test12= 1.93D-13 3.33D-08 XBig12= 8.48D-07 2.56D-04. 3 vectors produced by pass 4 Test12= 1.93D-13 3.33D-08 XBig12= 1.91D-09 7.68D-06. 3 vectors produced by pass 5 Test12= 1.93D-13 3.33D-08 XBig12= 1.53D-12 4.85D-07. InvSVY: IOpt=1 It= 1 EMax= 3.29D-17 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 129.5527 Anisotropy = 54.1472 XX= 127.8758 YX= -17.5016 ZX= 0.0000 XY= -27.4992 YY= 152.2488 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 108.5337 Eigenvalues: 108.5337 114.4737 165.6509 2 C Isotropic = 175.1388 Anisotropy = 19.4347 XX= 177.5063 YX= 8.6937 ZX= 0.0000 XY= 2.5105 YY= 185.1315 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 162.7786 Eigenvalues: 162.7786 174.5425 188.0953 3 H Isotropic = 31.1069 Anisotropy = 9.1358 XX= 29.7111 YX= -2.1097 ZX= 0.0000 XY= -2.6729 YY= 36.4336 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 27.1761 Eigenvalues: 27.1761 28.9473 37.1974 4 H Isotropic = 30.7188 Anisotropy = 7.4595 XX= 30.8431 YX= 1.2459 ZX= -4.1468 XY= 1.9597 YY= 29.8042 ZY= -1.2630 XZ= -3.4730 YZ= -1.2663 ZZ= 31.5091 Eigenvalues: 27.2976 29.1670 35.6918 5 H Isotropic = 30.7188 Anisotropy = 7.4595 XX= 30.8431 YX= 1.2459 ZX= 4.1468 XY= 1.9597 YY= 29.8042 ZY= 1.2630 XZ= 3.4730 YZ= 1.2663 ZZ= 31.5091 Eigenvalues: 27.2976 29.1670 35.6918 6 O Isotropic = 142.7883 Anisotropy = 146.0619 XX= 33.1689 YX= 162.5971 ZX= 0.0000 XY= 44.7000 YY= 188.2628 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 206.9333 Eigenvalues: -18.7313 206.9333 240.1629 7 C Isotropic = 32.4328 Anisotropy = 73.6174 XX= 67.3486 YX= -12.2298 ZX= -0.0000 XY= 19.2057 YY= -51.5613 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 81.5110 Eigenvalues: -51.6635 67.4508 81.5110 8 C Isotropic = 65.9001 Anisotropy = 150.6240 XX= 25.5812 YX= 32.8253 ZX= -0.0000 XY= 34.9365 YY= 5.8030 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 166.3161 Eigenvalues: -19.6025 50.9867 166.3161 9 C Isotropic = 64.4191 Anisotropy = 177.7023 XX= -32.1587 YX= -13.7146 ZX= -0.0000 XY= -8.2417 YY= 42.5287 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 182.8873 Eigenvalues: -33.7389 44.1089 182.8873 10 C Isotropic = 68.3013 Anisotropy = 165.7970 XX= 38.6321 YX= -31.9962 ZX= -0.0000 XY= -31.0313 YY= -12.5609 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 178.8326 Eigenvalues: -27.5636 53.6349 178.8326 11 C Isotropic = 64.3172 Anisotropy = 172.9680 XX= 20.2751 YX= 39.1012 ZX= -0.0000 XY= 38.8345 YY= -6.9526 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 179.6292 Eigenvalues: -34.6162 47.9387 179.6292 12 C Isotropic = 68.6394 Anisotropy = 164.8886 XX= -26.7055 YX= -7.8147 ZX= -0.0000 XY= -8.6597 YY= 54.0585 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 178.5651 Eigenvalues: -27.5370 54.8901 178.5651 13 C Isotropic = 66.6011 Anisotropy = 172.0262 XX= 31.1121 YX= -20.6279 ZX= -0.0000 XY= -33.4635 YY= -12.5941 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 181.2852 Eigenvalues: -25.5121 44.0301 181.2852 14 H Isotropic = 24.2356 Anisotropy = 8.5112 XX= 27.7457 YX= -2.6308 ZX= -0.0000 XY= -3.4911 YY= 25.5802 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.3810 Eigenvalues: 19.3810 23.4161 29.9097 15 H Isotropic = 24.9457 Anisotropy = 5.1045 XX= 25.2710 YX= -0.5869 ZX= -0.0000 XY= -0.6869 YY= 28.2169 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 21.3491 Eigenvalues: 21.3491 25.1392 28.3487 16 H Isotropic = 24.8219 Anisotropy = 4.6442 XX= 26.8218 YX= 1.4515 ZX= -0.0000 XY= 1.4321 YY= 26.0217 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.6221 Eigenvalues: 21.6221 24.9255 27.9180 17 H Isotropic = 24.8760 Anisotropy = 4.7431 XX= 27.3500 YX= -1.2870 ZX= -0.0000 XY= -1.0956 YY= 25.9755 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.3025 Eigenvalues: 21.3025 25.2874 28.0381 18 H Isotropic = 24.0337 Anisotropy = 7.4366 XX= 23.4329 YX= -0.7867 ZX= -0.0000 XY= -0.4000 YY= 28.9281 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 19.7401 Eigenvalues: 19.7401 23.3696 28.9914 19 O Isotropic = -46.4845 Anisotropy = 572.3871 XX= -285.6672 YX= -44.4947 ZX= -0.0000 XY= -13.6113 YY= -188.8933 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 335.1068 Eigenvalues: -293.7193 -180.8411 335.1068 20 H Isotropic = 27.9640 Anisotropy = 5.9291 XX= 28.3713 YX= -0.0734 ZX= -3.8550 XY= -1.2970 YY= 29.4955 ZY= 1.5269 XZ= -3.6241 YZ= 1.2500 ZZ= 26.0254 Eigenvalues: 23.1952 28.7802 31.9168 21 H Isotropic = 27.9640 Anisotropy = 5.9291 XX= 28.3713 YX= -0.0734 ZX= 3.8550 XY= -1.2970 YY= 29.4955 ZY= -1.5269 XZ= 3.6241 YZ= -1.2500 ZZ= 26.0254 Eigenvalues: 23.1952 28.7802 31.9168 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18760 -19.12976 -10.31143 -10.24286 -10.20345 Alpha occ. eigenvalues -- -10.20053 -10.19863 -10.19682 -10.19641 -10.19584 Alpha occ. eigenvalues -- -10.18675 -1.09645 -1.00757 -0.86088 -0.78365 Alpha occ. eigenvalues -- -0.75469 -0.75010 -0.66086 -0.61655 -0.60540 Alpha occ. eigenvalues -- -0.56518 -0.53460 -0.49020 -0.48794 -0.46406 Alpha occ. eigenvalues -- -0.44851 -0.44047 -0.42665 -0.42307 -0.40252 Alpha occ. eigenvalues -- -0.39481 -0.37358 -0.36054 -0.35476 -0.35342 Alpha occ. eigenvalues -- -0.34301 -0.29734 -0.26942 -0.25729 -0.25609 Alpha virt. eigenvalues -- -0.04215 -0.00515 0.06139 0.09128 0.10298 Alpha virt. eigenvalues -- 0.12967 0.14295 0.14851 0.15090 0.16115 Alpha virt. eigenvalues -- 0.17122 0.17252 0.18390 0.19597 0.19623 Alpha virt. eigenvalues -- 0.22752 0.25824 0.28755 0.29739 0.30374 Alpha virt. eigenvalues -- 0.30880 0.37409 0.37962 0.47942 0.50853 Alpha virt. eigenvalues -- 0.52373 0.53310 0.53774 0.54738 0.54779 Alpha virt. eigenvalues -- 0.55107 0.55945 0.58235 0.58720 0.59212 Alpha virt. eigenvalues -- 0.60806 0.60871 0.61778 0.62819 0.65513 Alpha virt. eigenvalues -- 0.66421 0.67359 0.68630 0.73109 0.74864 Alpha virt. eigenvalues -- 0.77631 0.78338 0.82527 0.83199 0.83740 Alpha virt. eigenvalues -- 0.84972 0.85089 0.86521 0.88029 0.90347 Alpha virt. eigenvalues -- 0.90977 0.91525 0.93910 0.94939 0.96334 Alpha virt. eigenvalues -- 0.98884 0.99971 1.00726 1.05803 1.09106 Alpha virt. eigenvalues -- 1.10827 1.11130 1.14625 1.18349 1.24946 Alpha virt. eigenvalues -- 1.25566 1.27591 1.30683 1.33942 1.36118 Alpha virt. eigenvalues -- 1.37984 1.42355 1.42572 1.45438 1.46884 Alpha virt. eigenvalues -- 1.47143 1.48554 1.49894 1.50687 1.61803 Alpha virt. eigenvalues -- 1.67578 1.69998 1.76310 1.76885 1.79719 Alpha virt. eigenvalues -- 1.81023 1.87105 1.87830 1.88935 1.90329 Alpha virt. eigenvalues -- 1.91333 1.94007 1.96459 1.98596 2.01155 Alpha virt. eigenvalues -- 2.05157 2.05530 2.09634 2.12790 2.14028 Alpha virt. eigenvalues -- 2.14099 2.15005 2.15443 2.18983 2.24772 Alpha virt. eigenvalues -- 2.28413 2.30193 2.30830 2.32965 2.33774 Alpha virt. eigenvalues -- 2.37587 2.48079 2.50387 2.56406 2.59386 Alpha virt. eigenvalues -- 2.62159 2.62712 2.63442 2.71246 2.71400 Alpha virt. eigenvalues -- 2.73785 2.74856 2.80429 2.86129 2.94792 Alpha virt. eigenvalues -- 2.98124 3.14710 3.20313 3.42868 3.98319 Alpha virt. eigenvalues -- 4.07970 4.10940 4.11180 4.18325 4.28719 Alpha virt. eigenvalues -- 4.31389 4.39709 4.42175 4.53012 4.71497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.809273 0.370781 -0.030175 -0.029414 -0.029414 0.196529 2 C 0.370781 5.095950 0.366154 0.373265 0.373265 -0.044187 3 H -0.030175 0.366154 0.562427 -0.027157 -0.027157 0.002850 4 H -0.029414 0.373265 -0.027157 0.552594 -0.030823 0.000978 5 H -0.029414 0.373265 -0.027157 -0.030823 0.552594 0.000978 6 O 0.196529 -0.044187 0.002850 0.000978 0.000978 8.294016 7 C -0.015801 0.004177 -0.000025 -0.000004 -0.000004 0.255189 8 C 0.007412 -0.000052 0.000003 -0.000026 -0.000026 -0.089470 9 C -0.000148 -0.000001 -0.000000 0.000000 0.000000 0.004648 10 C 0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000051 11 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 12 C -0.000004 0.000000 0.000000 0.000000 0.000000 0.000431 13 C -0.000408 -0.000071 0.000001 -0.000007 -0.000007 0.001601 14 H -0.000504 0.000066 -0.000001 0.000085 0.000085 0.012186 15 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000002 16 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 18 H -0.000018 -0.000000 -0.000000 0.000000 0.000000 0.000326 19 O 0.001708 0.000977 0.000018 -0.000011 -0.000011 -0.086745 20 H 0.374875 -0.039102 -0.000125 0.004991 -0.005700 -0.034938 21 H 0.374875 -0.039102 -0.000125 -0.005700 0.004991 -0.034938 7 8 9 10 11 12 1 C -0.015801 0.007412 -0.000148 0.000001 0.000000 -0.000004 2 C 0.004177 -0.000052 -0.000001 -0.000000 0.000000 0.000000 3 H -0.000025 0.000003 -0.000000 0.000000 -0.000000 0.000000 4 H -0.000004 -0.000026 0.000000 -0.000000 0.000000 0.000000 5 H -0.000004 -0.000026 0.000000 -0.000000 0.000000 0.000000 6 O 0.255189 -0.089470 0.004648 -0.000051 -0.000002 0.000431 7 C 4.383368 0.341463 -0.039469 0.005951 0.000502 0.004681 8 C 0.341463 4.898856 0.515736 -0.021086 -0.034463 -0.013922 9 C -0.039469 0.515736 4.997201 0.498687 -0.032591 -0.042373 10 C 0.005951 -0.021086 0.498687 4.902333 0.539643 -0.026292 11 C 0.000502 -0.034463 -0.032591 0.539643 4.852058 0.544013 12 C 0.004681 -0.013922 -0.042373 -0.026292 0.544013 4.893377 13 C -0.041064 0.497471 -0.076330 -0.040695 -0.034927 0.501546 14 H -0.010695 -0.037381 0.005723 0.000265 0.004502 -0.045303 15 H -0.000153 0.003299 0.000834 0.004501 -0.042880 0.358957 16 H 0.000008 0.000586 0.004548 -0.042670 0.360221 -0.042697 17 H -0.000167 0.003416 -0.039460 0.360247 -0.043156 0.004473 18 H -0.009690 -0.040823 0.354331 -0.042969 0.004353 0.000223 19 O 0.533423 -0.079064 0.000113 0.000769 -0.000006 -0.000070 20 H -0.003752 -0.000070 -0.000003 -0.000000 -0.000000 0.000001 21 H -0.003752 -0.000070 -0.000003 -0.000000 -0.000000 0.000001 13 14 15 16 17 18 1 C -0.000408 -0.000504 -0.000000 -0.000000 -0.000000 -0.000018 2 C -0.000071 0.000066 -0.000000 -0.000000 0.000000 -0.000000 3 H 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 4 H -0.000007 0.000085 -0.000000 0.000000 0.000000 0.000000 5 H -0.000007 0.000085 -0.000000 0.000000 0.000000 0.000000 6 O 0.001601 0.012186 -0.000002 0.000000 0.000000 0.000326 7 C -0.041064 -0.010695 -0.000153 0.000008 -0.000167 -0.009690 8 C 0.497471 -0.037381 0.003299 0.000586 0.003416 -0.040823 9 C -0.076330 0.005723 0.000834 0.004548 -0.039460 0.354331 10 C -0.040695 0.000265 0.004501 -0.042670 0.360247 -0.042969 11 C -0.034927 0.004502 -0.042880 0.360221 -0.043156 0.004353 12 C 0.501546 -0.045303 0.358957 -0.042697 0.004473 0.000223 13 C 5.018745 0.355778 -0.038706 0.004665 0.000846 0.005970 14 H 0.355778 0.565737 -0.005112 -0.000160 0.000016 -0.000159 15 H -0.038706 -0.005112 0.589301 -0.005454 -0.000176 0.000017 16 H 0.004665 -0.000160 -0.005454 0.590254 -0.005427 -0.000154 17 H 0.000846 0.000016 -0.000176 -0.005427 0.586709 -0.004762 18 H 0.005970 -0.000159 0.000017 -0.000154 -0.004762 0.555714 19 O 0.004310 0.000123 0.000000 0.000000 0.000001 0.014679 20 H 0.000047 0.000031 -0.000000 0.000000 0.000000 -0.000002 21 H 0.000047 0.000031 -0.000000 0.000000 0.000000 -0.000002 19 20 21 1 C 0.001708 0.374875 0.374875 2 C 0.000977 -0.039102 -0.039102 3 H 0.000018 -0.000125 -0.000125 4 H -0.000011 0.004991 -0.005700 5 H -0.000011 -0.005700 0.004991 6 O -0.086745 -0.034938 -0.034938 7 C 0.533423 -0.003752 -0.003752 8 C -0.079064 -0.000070 -0.000070 9 C 0.000113 -0.000003 -0.000003 10 C 0.000769 -0.000000 -0.000000 11 C -0.000006 -0.000000 -0.000000 12 C -0.000070 0.000001 0.000001 13 C 0.004310 0.000047 0.000047 14 H 0.000123 0.000031 0.000031 15 H 0.000000 -0.000000 -0.000000 16 H 0.000000 0.000000 0.000000 17 H 0.000001 0.000000 0.000000 18 H 0.014679 -0.000002 -0.000002 19 O 8.090658 0.006504 0.006504 20 H 0.006504 0.582189 -0.045668 21 H 0.006504 -0.045668 0.582189 Mulliken charges: 1 1 C -0.029572 2 C -0.462122 3 H 0.153313 4 H 0.161228 5 H 0.161228 6 O -0.479400 7 C 0.595812 8 C 0.048211 9 C -0.151444 10 C -0.138633 11 C -0.117268 12 C -0.137041 13 C -0.158813 14 H 0.154685 15 H 0.135573 16 H 0.136279 17 H 0.137439 18 H 0.162964 19 O -0.493881 20 H 0.160720 21 H 0.160720 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.291868 2 C 0.013648 6 O -0.479400 7 C 0.595812 8 C 0.048211 9 C 0.011520 10 C -0.001194 11 C 0.019012 12 C -0.001468 13 C -0.004128 19 O -0.493881 Electronic spatial extent (au): = 2203.5489 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9378 Y= -0.4615 Z= -0.0000 Tot= 1.9920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.2004 YY= -50.4688 ZZ= -65.4611 XY= -2.5344 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8236 YY= 9.9080 ZZ= -5.0844 XY= -2.5344 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.6256 YYY= -11.9811 ZZZ= -0.0000 XYY= 8.9014 XXY= 3.0452 XXZ= -0.0000 XZZ= 7.2016 YZZ= -12.1076 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -689.0993 YYYY= -1973.2118 ZZZZ= -76.4546 XXXY= 237.6509 XXXZ= -0.0000 YYYX= 199.9440 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -439.6225 XXZZ= -132.0544 YYZZ= -390.1845 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 89.4654 N-N= 5.713103814872D+02 E-N=-2.305071346702D+03 KE= 4.947628719931D+02 Symmetry A' KE= 4.760247706334D+02 Symmetry A" KE= 1.873810135966D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C9H10O2\BESSELMAN\24-Dec-2020\ 0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C9H10O2 ethyl benzoate\\0, 1\C\C,1,1.517137878\H,2,1.095472863,1,109.8152398\H,2,1.094809087,1,11 0.9610013,3,119.7231093,0\H,2,1.094809087,1,110.9610013,3,-119.7231093 ,0\O,1,1.444713833,2,107.5006396,3,180.,0\C,6,1.352687488,1,115.806879 6,2,180.,0\C,7,1.491270406,6,112.5235001,1,180.,0\C,8,1.401475656,7,11 7.770808,6,180.,0\C,9,1.392603286,8,120.1222906,7,180.,0\C,10,1.397489 038,9,119.9741694,8,0.,0\C,11,1.397088468,10,120.0665272,9,0.,0\C,8,1. 401842903,9,119.7996803,10,0.,0\H,13,1.084229169,8,119.5455229,9,180., 0\H,12,1.086588605,13,119.7956452,8,180.,0\H,11,1.086884274,10,119.985 9187,9,180.,0\H,10,1.086517988,11,120.1171915,12,180.,0\H,9,1.08506949 5,10,121.3117231,11,180.,0\O,7,1.216240814,8,124.3604547,9,0.,0\H,1,1. 094837413,2,112.1041466,3,60.4975555,0\H,1,1.094837413,2,112.1041466,3 ,-60.4975555,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-499.4477607\RM SD=3.456e-09\Dipole=-0.4885564,0.,0.6127813\Quadrupole=2.4016927,-3.78 00995,1.3784068,0.,5.7687382,0.\PG=CS [SG(C9H6O2),X(H4)]\\@ The archive entry for this job was punched. MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 3 minutes 40.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.2 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 06:59:44 2020.