Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611631/Gau-7136.inp" -scrdir="/scratch/webmo-13362/611631/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7137. 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 20-May-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; -------------- 4-Bromoanisole -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 Br 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 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 1.41914 B2 1.36375 B3 1.39984 B4 1.39816 B5 1.3896 B6 1.39657 B7 1.38918 B8 1.08537 B9 1.08463 B10 1.91455 B11 1.08471 B12 1.08382 B13 1.09135 B14 1.09804 B15 1.09804 A1 118.27526 A2 124.72522 A3 119.87028 A4 119.89534 A5 120.67639 A6 119.49921 A7 120.92253 A8 120.19143 A9 119.58088 A10 120.17585 A11 118.96497 A12 105.88852 A13 111.55854 A14 111.55854 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 -61.21584 D13 61.21584 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.419141 3 6 0 1.201034 0.000000 2.065163 4 6 0 2.448303 0.000000 1.429661 5 6 0 3.619169 0.000000 2.193818 6 6 0 3.540755 0.000000 3.581209 7 6 0 2.301321 0.000000 4.224810 8 6 0 1.137036 0.000000 3.467002 9 1 0 0.161667 0.000000 3.943105 10 1 0 2.249284 0.000000 5.308191 11 35 0 5.146840 0.000000 4.623320 12 1 0 4.586158 0.000000 1.702367 13 1 0 2.527024 0.000000 0.348703 14 1 0 -1.049660 0.000000 -0.298776 15 1 0 0.491732 0.895043 -0.403477 16 1 0 0.491732 -0.895043 -0.403477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419141 0.000000 3 C 2.389012 1.363755 0.000000 4 C 2.835157 2.448326 1.399837 0.000000 5 C 4.232165 3.701150 2.421555 1.398165 0.000000 6 C 5.036070 4.148672 2.787954 2.413009 1.389605 7 C 4.810936 3.628754 2.423780 2.799012 2.421085 8 C 3.648692 2.342346 1.403299 2.422845 2.789620 9 H 3.946418 2.529136 2.146381 3.397957 3.874833 10 H 5.765082 4.492659 3.408234 3.883633 3.402338 11 Br 6.918458 6.062733 4.702505 4.181096 2.869888 12 H 4.891922 4.594896 3.404510 2.155178 1.084709 13 H 2.550969 2.744392 2.168982 1.083820 2.144115 14 H 1.091354 2.013213 3.264021 3.901697 5.292541 15 H 1.098042 2.089220 2.719999 2.826600 4.162681 16 H 1.098042 2.089220 2.719999 2.826600 4.162681 6 7 8 9 10 6 C 0.000000 7 C 1.396574 0.000000 8 C 2.406430 1.389184 0.000000 9 H 3.398412 2.158119 1.085367 0.000000 10 H 2.156470 1.084629 2.151063 2.494315 0.000000 11 Br 1.914551 2.873289 4.173200 5.031367 2.977395 12 H 2.150097 3.403411 3.874323 4.959540 4.296854 13 H 3.387734 3.882673 3.414067 4.302865 4.967259 14 H 6.010507 5.629557 4.354621 4.411448 6.505468 15 H 5.096604 5.049432 4.024690 4.450037 6.042619 16 H 5.096604 5.049432 4.024690 4.450037 6.042619 11 12 13 14 15 11 Br 0.000000 12 H 2.974279 0.000000 13 H 5.013561 2.464232 0.000000 14 H 7.913511 5.980554 3.634818 0.000000 15 H 6.909402 4.690417 2.347188 1.785484 0.000000 16 H 6.909402 4.690417 2.347188 1.785484 1.790086 16 16 H 0.000000 Stoichiometry C7H7BrO Framework group CS[SG(C7H5BrO),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 -0.363409 -4.291144 0.000000 2 8 0 0.704581 -3.356607 0.000000 3 6 0 0.399843 -2.027336 0.000000 4 6 0 -0.899766 -1.507183 0.000000 5 6 0 -1.095733 -0.122820 0.000000 6 6 0 0.000000 0.731797 0.000000 7 6 0 1.300545 0.222874 0.000000 8 6 0 1.496956 -1.152355 0.000000 9 1 0 2.497556 -1.572855 0.000000 10 1 0 2.150122 0.897144 0.000000 11 35 0 -0.273392 2.626728 0.000000 12 1 0 -2.102365 0.281266 0.000000 13 1 0 -1.765092 -2.159776 0.000000 14 1 0 0.102969 -5.277828 0.000000 15 1 0 -0.990867 -4.186785 0.895043 16 1 0 -0.990867 -4.186785 -0.895043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8079645 0.4529332 0.4150361 Standard basis: 6-31G(d) (6D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 122 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 164 basis functions, 335 primitive gaussians, 164 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 614.9190840698 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= 164 RedAO= T EigKep= 4.50D-04 NBF= 122 42 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 122 42 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+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') (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') 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) = -2917.87600470 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 164 NOA= 46 NOB= 46 NVA= 118 NVB= 118 **** Warning!!: The largest alpha MO coefficient is 0.19671927D+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= 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= 1.81D-13 3.33D-08 XBig12= 1.51D+01 1.02D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.81D-13 3.33D-08 XBig12= 1.81D-02 4.47D-02. 3 vectors produced by pass 2 Test12= 1.81D-13 3.33D-08 XBig12= 8.59D-05 4.15D-03. 3 vectors produced by pass 3 Test12= 1.81D-13 3.33D-08 XBig12= 2.19D-07 2.14D-04. 3 vectors produced by pass 4 Test12= 1.81D-13 3.33D-08 XBig12= 6.95D-10 8.26D-06. 3 vectors produced by pass 5 Test12= 1.81D-13 3.33D-08 XBig12= 1.20D-12 3.45D-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 = 137.3804 Anisotropy = 65.4915 XX= 145.0598 YX= 33.0608 ZX= -0.0000 XY= 36.5659 YY= 147.3584 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 119.7230 Eigenvalues: 111.3768 119.7230 181.0414 2 O Isotropic = 237.1905 Anisotropy = 82.9022 XX= 177.3456 YX= -73.7087 ZX= 0.0000 XY= -34.5399 YY= 241.7674 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 292.4587 Eigenvalues: 146.5725 272.5405 292.4587 3 C Isotropic = 39.9965 Anisotropy = 129.4092 XX= 24.0169 YX= 7.6603 ZX= -0.0000 XY= 2.9094 YY= -30.2968 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 126.2693 Eigenvalues: -30.8062 24.5264 126.2693 4 C Isotropic = 85.4696 Anisotropy = 140.6330 XX= 27.1944 YX= -19.6028 ZX= -0.0000 XY= -38.0995 YY= 49.9895 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 179.2249 Eigenvalues: 7.5711 69.6128 179.2249 5 C Isotropic = 64.0168 Anisotropy = 139.9847 XX= -13.0409 YX= 31.2042 ZX= -0.0000 XY= 29.3966 YY= 47.7513 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 157.3399 Eigenvalues: -25.5637 60.2742 157.3399 6 C Isotropic = 64.2277 Anisotropy = 93.2029 XX= 75.8497 YX= 13.2987 ZX= -0.0000 XY= 14.3086 YY= -9.5297 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 126.3630 Eigenvalues: -11.7059 78.0260 126.3630 7 C Isotropic = 63.7504 Anisotropy = 139.8411 XX= 4.2553 YX= -40.7362 ZX= -0.0000 XY= -39.3514 YY= 30.0180 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 156.9777 Eigenvalues: -24.9280 59.2014 156.9777 8 C Isotropic = 77.2287 Anisotropy = 132.8704 XX= 8.8057 YX= 19.3783 ZX= -0.0000 XY= 23.2710 YY= 57.0714 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 165.8090 Eigenvalues: 0.7340 65.1431 165.8090 9 H Isotropic = 25.5711 Anisotropy = 5.5869 XX= 26.2924 YX= 1.0907 ZX= -0.0000 XY= 1.4576 YY= 28.7552 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 21.6658 Eigenvalues: 21.6658 25.7518 29.2957 10 H Isotropic = 25.1547 Anisotropy = 8.4784 XX= 27.6174 YX= -2.8139 ZX= -0.0000 XY= -3.5762 YY= 27.6064 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.2401 Eigenvalues: 20.2401 24.4169 30.8070 11 Br Isotropic = 2221.2095 Anisotropy = 1152.6081 XX= 1905.8996 YX= -161.0718 ZX= 0.0000 XY= -154.2676 YY= 2966.6756 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 1791.0534 Eigenvalues: 1791.0534 1882.9602 2989.6150 12 H Isotropic = 25.1639 Anisotropy = 8.8117 XX= 25.6876 YX= 2.4051 ZX= -0.0000 XY= 3.0988 YY= 29.6231 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.1810 Eigenvalues: 20.1810 24.2723 31.0384 13 H Isotropic = 25.8948 Anisotropy = 7.1441 XX= 26.8389 YX= -1.9653 ZX= -0.0000 XY= -2.4177 YY= 29.3999 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 21.4456 Eigenvalues: 21.4456 25.5813 30.6575 14 H Isotropic = 28.3013 Anisotropy = 8.0461 XX= 27.2436 YX= 1.8578 ZX= 0.0000 XY= -0.3654 YY= 33.5786 ZY= 0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 24.0817 Eigenvalues: 24.0817 27.1569 33.6653 15 H Isotropic = 28.7022 Anisotropy = 7.9908 XX= 29.4854 YX= 1.7637 ZX= -3.3616 XY= 3.3367 YY= 28.9431 ZY= -2.4235 XZ= -2.5480 YZ= -2.3076 ZZ= 27.6780 Eigenvalues: 25.4012 26.6759 34.0294 16 H Isotropic = 28.7022 Anisotropy = 7.9908 XX= 29.4854 YX= 1.7637 ZX= 3.3616 XY= 3.3367 YY= 28.9431 ZY= 2.4235 XZ= 2.5480 YZ= 2.3076 ZZ= 27.6780 Eigenvalues: 25.4012 26.6759 34.0294 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.90451 -61.86631 -56.38762 -56.38354 -56.38342 Alpha occ. eigenvalues -- -19.18556 -10.25656 -10.24780 -10.23895 -10.20457 Alpha occ. eigenvalues -- -10.20344 -10.19973 -10.19585 -8.57773 -6.53166 Alpha occ. eigenvalues -- -6.51889 -6.51878 -2.64738 -2.64370 -2.64363 Alpha occ. eigenvalues -- -2.63344 -2.63344 -1.07171 -0.86933 -0.79682 Alpha occ. eigenvalues -- -0.76100 -0.73848 -0.68953 -0.62324 -0.59050 Alpha occ. eigenvalues -- -0.54204 -0.49261 -0.47537 -0.47107 -0.45583 Alpha occ. eigenvalues -- -0.43552 -0.42391 -0.39111 -0.37500 -0.36455 Alpha occ. eigenvalues -- -0.34402 -0.33575 -0.28760 -0.28131 -0.26189 Alpha occ. eigenvalues -- -0.21854 Alpha virt. eigenvalues -- -0.01185 0.00206 0.01145 0.09446 0.10346 Alpha virt. eigenvalues -- 0.13738 0.14365 0.14981 0.15310 0.16199 Alpha virt. eigenvalues -- 0.16915 0.19523 0.22690 0.27072 0.28157 Alpha virt. eigenvalues -- 0.29256 0.32715 0.35161 0.42646 0.44523 Alpha virt. eigenvalues -- 0.45806 0.46955 0.47076 0.49304 0.49382 Alpha virt. eigenvalues -- 0.51272 0.52448 0.53594 0.54248 0.55247 Alpha virt. eigenvalues -- 0.55666 0.58135 0.59528 0.59888 0.60629 Alpha virt. eigenvalues -- 0.64183 0.65016 0.66668 0.71240 0.72452 Alpha virt. eigenvalues -- 0.74090 0.79201 0.79419 0.82227 0.83426 Alpha virt. eigenvalues -- 0.84983 0.85173 0.86959 0.88015 0.90092 Alpha virt. eigenvalues -- 0.92727 0.94403 0.95559 1.00086 1.02002 Alpha virt. eigenvalues -- 1.04215 1.05923 1.11697 1.16768 1.20700 Alpha virt. eigenvalues -- 1.21908 1.23731 1.30356 1.35047 1.36148 Alpha virt. eigenvalues -- 1.40016 1.43434 1.44044 1.46263 1.49525 Alpha virt. eigenvalues -- 1.51684 1.55471 1.57301 1.67899 1.76313 Alpha virt. eigenvalues -- 1.80627 1.82382 1.85675 1.88123 1.94813 Alpha virt. eigenvalues -- 1.96281 1.97587 2.00983 2.06602 2.07657 Alpha virt. eigenvalues -- 2.09189 2.12940 2.14114 2.14277 2.21860 Alpha virt. eigenvalues -- 2.23548 2.25758 2.29675 2.33891 2.35482 Alpha virt. eigenvalues -- 2.49012 2.53516 2.57905 2.62192 2.65663 Alpha virt. eigenvalues -- 2.65978 2.74501 2.76138 2.76636 2.88424 Alpha virt. eigenvalues -- 2.97423 3.16361 3.39068 4.04120 4.06930 Alpha virt. eigenvalues -- 4.10476 4.18610 4.29429 4.33088 4.42785 Alpha virt. eigenvalues -- 4.73064 8.61228 72.79679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896336 0.247681 -0.043004 -0.006410 0.000302 0.000001 2 O 0.247681 8.194117 0.283412 -0.061488 0.003865 0.000171 3 C -0.043004 0.283412 4.501583 0.470199 -0.000800 -0.035350 4 C -0.006410 -0.061488 0.470199 5.113985 0.471125 -0.026896 5 C 0.000302 0.003865 -0.000800 0.471125 4.955317 0.537086 6 C 0.000001 0.000171 -0.035350 -0.026896 0.537086 4.772587 7 C -0.000125 0.003110 -0.014503 -0.041738 -0.037655 0.521162 8 C 0.004192 -0.054246 0.536681 -0.064751 -0.038855 -0.028310 9 H -0.000211 0.000051 -0.035263 0.007323 0.000085 0.004432 10 H 0.000003 -0.000052 0.004110 0.000158 0.005668 -0.042463 11 Br -0.000000 0.000001 0.000304 0.005560 -0.058347 0.254469 12 H -0.000007 -0.000044 0.003094 -0.037941 0.357345 -0.040009 13 H 0.006253 -0.007745 -0.044461 0.354718 -0.037766 0.003870 14 H 0.386692 -0.033247 0.003218 0.000220 0.000001 0.000000 15 H 0.363007 -0.035301 -0.004513 0.004716 -0.000154 -0.000005 16 H 0.363007 -0.035301 -0.004513 0.004716 -0.000154 -0.000005 7 8 9 10 11 12 1 C -0.000125 0.004192 -0.000211 0.000003 -0.000000 -0.000007 2 O 0.003110 -0.054246 0.000051 -0.000052 0.000001 -0.000044 3 C -0.014503 0.536681 -0.035263 0.004110 0.000304 0.003094 4 C -0.041738 -0.064751 0.007323 0.000158 0.005560 -0.037941 5 C -0.037655 -0.038855 0.000085 0.005668 -0.058347 0.357345 6 C 0.521162 -0.028310 0.004432 -0.042463 0.254469 -0.040009 7 C 4.944047 0.510362 -0.040726 0.359762 -0.058237 0.005369 8 C 0.510362 4.988351 0.346583 -0.039537 0.005288 0.000420 9 H -0.040726 0.346583 0.576235 -0.006221 -0.000125 0.000014 10 H 0.359762 -0.039537 -0.006221 0.566637 -0.002548 -0.000169 11 Br -0.058237 0.005288 -0.000125 -0.002548 34.998438 -0.002421 12 H 0.005369 0.000420 0.000014 -0.000169 -0.002421 0.566298 13 H 0.000595 0.004429 -0.000166 0.000014 -0.000141 -0.005631 14 H 0.000004 -0.000112 -0.000031 -0.000000 -0.000000 -0.000000 15 H 0.000000 0.000038 0.000029 -0.000000 0.000000 0.000002 16 H 0.000000 0.000038 0.000029 -0.000000 0.000000 0.000002 13 14 15 16 1 C 0.006253 0.386692 0.363007 0.363007 2 O -0.007745 -0.033247 -0.035301 -0.035301 3 C -0.044461 0.003218 -0.004513 -0.004513 4 C 0.354718 0.000220 0.004716 0.004716 5 C -0.037766 0.000001 -0.000154 -0.000154 6 C 0.003870 0.000000 -0.000005 -0.000005 7 C 0.000595 0.000004 0.000000 0.000000 8 C 0.004429 -0.000112 0.000038 0.000038 9 H -0.000166 -0.000031 0.000029 0.000029 10 H 0.000014 -0.000000 -0.000000 -0.000000 11 Br -0.000141 -0.000000 0.000000 0.000000 12 H -0.005631 -0.000000 0.000002 0.000002 13 H 0.582330 -0.000112 0.001822 0.001822 14 H -0.000112 0.532711 -0.031373 -0.031373 15 H 0.001822 -0.031373 0.596605 -0.049169 16 H 0.001822 -0.031373 -0.049169 0.596605 Mulliken charges: 1 1 C -0.217716 2 O -0.504983 3 C 0.379805 4 C -0.193498 5 C -0.157064 6 C 0.079261 7 C -0.151426 8 C -0.170571 9 H 0.147961 10 H 0.154640 11 Br -0.142240 12 H 0.153677 13 H 0.140166 14 H 0.173401 15 H 0.154294 16 H 0.154294 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264272 2 O -0.504983 3 C 0.379805 4 C -0.053332 5 C -0.003386 6 C 0.079261 7 C 0.003214 8 C -0.022609 11 Br -0.142240 Electronic spatial extent (au): = 2383.1373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8546 Y= -2.6858 Z= 0.0000 Tot= 2.8185 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0707 YY= -57.4220 ZZ= -67.3170 XY= 5.1400 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5325 YY= 4.1813 ZZ= -5.7138 XY= 5.1400 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4409 YYY= 19.3581 ZZZ= 0.0000 XYY= -19.4104 XXY= 21.9498 XXZ= -0.0000 XZZ= -2.9726 YZZ= 22.6086 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -333.0252 YYYY= -1979.4500 ZZZZ= -76.4043 XXXY= 46.0403 XXXZ= 0.0000 YYYX= 98.1956 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -442.7804 XXZZ= -78.2356 YYZZ= -399.4476 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 17.1301 N-N= 6.149190840698D+02 E-N=-8.167916256711D+03 KE= 2.898906267950D+03 Symmetry A' KE= 2.508724056659D+03 Symmetry A" KE= 3.901822112913D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C7H7Br1O1\HILL\20-May-2021\0\\ #N B3LYP/6-31G(d) NMR Geom=Connectivity\\4-Bromoanisole\\0,1\C\O,1,1.4 19141305\C,2,1.363754611,1,118.2752628\C,3,1.399836668,2,124.72522,1,0 .,0\C,4,1.398164504,3,119.8702833,2,180.,0\C,5,1.389604629,4,119.89533 55,3,0.,0\C,6,1.396574351,5,120.6763883,4,0.,0\C,7,1.389183963,6,119.4 992097,5,0.,0\H,8,1.085366579,7,120.9225253,6,180.,0\H,7,1.084629481,6 ,120.191433,5,180.,0\Br,6,1.9145513,7,119.580884,8,180.,0\H,5,1.084708 937,6,120.1758503,7,180.,0\H,4,1.083820423,5,118.9649688,6,180.,0\H,1, 1.091354092,2,105.8885204,3,180.,0\H,1,1.098042037,2,111.558545,3,-61. 21583748,0\H,1,1.098042037,2,111.558545,3,61.21583748,0\\Version=ES64L -G16RevC.01\State=1-A'\HF=-2917.8760047\RMSD=6.404e-09\Dipole=-0.57377 93,0.,-0.9488769\Quadrupole=-1.5329655,-4.2480501,5.7810156,0.,1.48302 51,0.\PG=CS [SG(C7H5Br1O1),X(H2)]\\@ The archive entry for this job was punched. The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 3 minutes 13.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.9 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu May 20 14:23:26 2021.