Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124606/Gau-6702.inp" -scrdir="/scratch/webmo-13362/124606/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6703. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 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; ---------------- 1. p-toluic 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 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 C 5 B9 4 A8 3 D7 0 O 10 B10 5 A9 4 D8 0 H 11 B11 10 A10 5 D9 0 O 10 B12 5 A11 4 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 2 A13 7 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.50619 B2 1.39856 B3 1.38575 B4 1.39687 B5 1.39685 B6 1.38782 B7 1.08445 B8 1.08167 B9 1.48175 B10 1.35902 B11 0.96936 B12 1.20888 B13 1.08253 B14 1.08448 B15 1.09123 B16 1.09474 B17 1.09143 A1 120.82813 A2 121.03679 A3 120.2494 A4 119.2381 A5 120.07868 A6 119.41342 A7 119.72411 A8 118.36344 A9 113.2563 A10 106.15353 A11 125.10101 A12 120.97253 A13 119.4633 A14 111.46034 A15 110.71342 A16 111.43097 D1 178.58346 D2 0.12102 D3 0.08864 D4 -0.09476 D5 179.74659 D6 179.70344 D7 179.89199 D8 -179.95242 D9 -179.92952 D10 0.15169 D11 179.91607 D12 179.54403 D13 152.97204 D14 -87.53364 D15 31.84385 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 1.506186 3 6 0 1.200952 0.000000 2.222897 4 6 0 1.206185 0.029353 3.608331 5 6 0 0.002242 0.057090 4.316149 6 6 0 -1.203793 0.052980 3.611410 7 6 0 -1.198526 0.023613 2.223913 8 1 0 -2.141153 0.016531 1.687778 9 1 0 -2.140728 0.069464 4.151682 10 6 0 0.056568 0.085483 5.796635 11 8 0 -1.171440 0.109988 6.378288 12 1 0 -1.016387 0.128200 7.334992 13 8 0 1.070381 0.089334 6.455083 14 1 0 2.136364 0.027964 4.162074 15 1 0 2.142704 -0.025628 1.685741 16 1 0 -0.904663 -0.461505 -0.399236 17 1 0 0.044064 1.023025 -0.387202 18 1 0 0.863050 -0.536029 -0.398786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506186 0.000000 3 C 2.526570 1.398557 0.000000 4 C 3.804707 2.423789 1.385755 0.000000 5 C 4.316527 2.810543 2.412855 1.396873 0.000000 6 C 3.807126 2.425673 2.777332 2.410096 1.396851 7 C 2.526422 1.397195 2.399595 2.774758 2.412554 8 H 2.726427 2.148903 3.384714 3.859191 3.391772 9 H 4.671617 3.403849 3.858998 3.390968 2.149307 10 C 5.797541 4.291673 3.753469 2.472538 1.481755 11 O 6.485902 5.012159 4.786190 3.651337 2.373340 12 H 7.406185 5.918146 5.573737 4.340230 3.186859 13 O 6.543836 5.064116 4.235142 2.850621 2.391025 14 H 4.678429 3.408603 2.153180 1.082528 2.139875 15 H 2.726456 2.150367 1.084477 2.139262 3.392266 16 H 1.091234 2.159175 3.394434 4.556008 4.829728 17 H 1.094736 2.152543 3.032752 4.278106 4.801696 18 H 1.091427 2.158958 2.697170 4.061327 4.829430 6 7 8 9 10 6 C 0.000000 7 C 1.387818 0.000000 8 H 2.140170 1.084452 0.000000 9 H 1.081672 2.146193 2.464472 0.000000 10 C 2.522851 3.787273 4.660197 2.744857 0.000000 11 O 2.767654 4.155361 4.790611 2.428772 1.359016 12 H 3.729054 5.115393 5.759217 3.376545 1.876060 13 O 3.641382 4.801568 5.748603 3.951869 1.208877 14 H 3.385337 3.857198 4.941601 4.277306 2.645874 15 H 3.861790 3.384653 4.284065 4.943451 4.611264 16 H 4.054559 2.683766 2.472459 4.745591 6.293805 17 H 4.299655 3.059538 3.177066 5.126799 6.254517 18 H 4.549774 3.382579 3.699231 5.485988 6.278529 11 12 13 14 15 11 O 0.000000 12 H 0.969359 0.000000 13 O 2.243231 2.265028 0.000000 14 H 3.982448 4.474069 2.529422 0.000000 15 H 5.746472 6.474377 4.889756 2.476921 0.000000 16 H 6.806805 7.757481 7.154433 5.503905 3.718006 17 H 6.934186 7.845861 6.981544 5.105270 3.130664 18 H 7.105294 7.986538 6.885461 4.768738 2.498655 16 17 18 16 H 0.000000 17 H 1.761834 0.000000 18 H 1.769284 1.761114 0.000000 Stoichiometry C8H8O2 Framework group C1[X(C8H8O2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.614219 -0.040370 0.015584 2 6 0 -2.108465 -0.015006 -0.010085 3 6 0 -1.411982 1.197789 -0.010331 4 6 0 -0.026528 1.226067 -0.004543 5 6 0 0.701636 0.034002 -0.000872 6 6 0 0.017135 -1.183633 -0.004990 7 6 0 -1.370557 -1.201448 -0.010653 8 1 0 -1.890944 -2.152857 -0.017990 9 1 0 0.573156 -2.111453 -0.007054 10 6 0 2.181280 0.112975 0.002826 11 8 0 2.783660 -1.105244 0.005175 12 1 0 3.737818 -0.934286 0.008624 13 8 0 2.822703 1.137647 0.005558 14 1 0 0.511525 2.165409 -0.006099 15 1 0 -1.965125 2.130566 -0.017414 16 1 0 -4.006199 -0.947119 -0.448043 17 1 0 -3.984441 -0.012736 1.045448 18 1 0 -4.036502 0.820990 -0.504943 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8202461 0.7866596 0.6549867 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 338 symmetry adapted cartesian basis functions of A symmetry. There are 318 symmetry adapted basis functions of A symmetry. 318 basis functions, 484 primitive gaussians, 338 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 485.0154610473 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 318 RedAO= T EigKep= 1.44D-06 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. 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) = -460.288546913 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 318 NBasis= 318 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 318 NOA= 36 NOB= 36 NVA= 282 NVB= 282 **** Warning!!: The largest alpha MO coefficient is 0.23247690D+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= 18 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. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.38D-13 3.33D-08 XBig12= 5.98D+01 2.26D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.38D-13 3.33D-08 XBig12= 1.38D-01 1.26D-01. 3 vectors produced by pass 2 Test12= 3.38D-13 3.33D-08 XBig12= 4.83D-04 9.06D-03. 3 vectors produced by pass 3 Test12= 3.38D-13 3.33D-08 XBig12= 1.52D-06 3.86D-04. 3 vectors produced by pass 4 Test12= 3.38D-13 3.33D-08 XBig12= 4.53D-09 2.17D-05. 3 vectors produced by pass 5 Test12= 3.38D-13 3.33D-08 XBig12= 1.58D-11 1.48D-06. 1 vectors produced by pass 6 Test12= 3.38D-13 3.33D-08 XBig12= 4.08D-14 3.87D-08. 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 = 160.0620 Anisotropy = 40.0957 XX= 186.7660 YX= 1.1696 ZX= 5.1222 XY= 0.6135 YY= 154.5236 ZY= 0.1221 XZ= -4.5304 YZ= -0.1011 ZZ= 138.8964 Eigenvalues: 138.8945 154.4990 186.7924 2 C Isotropic = 31.9998 Anisotropy = 207.9902 XX= -74.3485 YX= -1.2772 ZX= 1.3040 XY= -1.7271 YY= -0.3093 ZY= -0.0182 XZ= -2.9803 YZ= -0.1529 ZZ= 170.6570 Eigenvalues: -74.3818 -0.2788 170.6599 3 C Isotropic = 48.6322 Anisotropy = 166.9171 XX= 17.9504 YX= 40.7622 ZX= 0.4988 XY= 48.0522 YY= -31.7853 ZY= 0.9128 XZ= 7.7065 YZ= 3.0650 ZZ= 159.7315 Eigenvalues: -57.8141 43.8004 159.9103 4 C Isotropic = 45.5666 Anisotropy = 193.8351 XX= 7.3814 YX= -39.6441 ZX= -0.2992 XY= -33.9717 YY= -45.4711 ZY= 0.4706 XZ= -0.2397 YZ= -0.2993 ZZ= 174.7894 Eigenvalues: -64.3567 26.2665 174.7900 5 C Isotropic = 51.7632 Anisotropy = 161.7064 XX= -40.9960 YX= -4.2709 ZX= -0.5529 XY= -1.5470 YY= 36.7418 ZY= -0.0336 XZ= -3.8003 YZ= -0.1709 ZZ= 159.5438 Eigenvalues: -41.1284 36.8505 159.5675 6 C Isotropic = 47.3668 Anisotropy = 186.7316 XX= 4.2384 YX= 44.0336 ZX= -0.2334 XY= 30.2351 YY= -33.9920 ZY= -0.5510 XZ= -0.1633 YZ= 0.2041 ZZ= 171.8541 Eigenvalues: -56.6422 26.8882 171.8546 7 C Isotropic = 49.8186 Anisotropy = 164.1948 XX= 21.5982 YX= -39.7642 ZX= 0.5087 XY= -46.8537 YY= -31.2377 ZY= -1.0055 XZ= 7.8274 YZ= -2.9068 ZZ= 159.0952 Eigenvalues: -55.5507 45.7246 159.2817 8 H Isotropic = 24.4576 Anisotropy = 7.3171 XX= 27.9806 YX= -2.9219 ZX= -0.0737 XY= -2.2846 YY= 24.3261 ZY= -0.0122 XZ= 0.0322 YZ= 0.4467 ZZ= 21.0660 Eigenvalues: 21.0468 22.9902 29.3356 9 H Isotropic = 23.6260 Anisotropy = 8.0860 XX= 27.9113 YX= 3.0769 ZX= 0.0853 XY= 1.9384 YY= 23.3244 ZY= -0.0284 XZ= 0.0623 YZ= 0.0440 ZZ= 19.6423 Eigenvalues: 19.6415 22.2198 29.0167 10 C Isotropic = 11.4488 Anisotropy = 84.5777 XX= -36.2874 YX= 50.7857 ZX= -0.3012 XY= 79.0366 YY= 2.8012 ZY= 0.2839 XZ= -0.4317 YZ= 0.1418 ZZ= 67.8326 Eigenvalues: -84.5340 51.0464 67.8339 11 O Isotropic = 127.1628 Anisotropy = 188.1738 XX= 56.7092 YX= -73.9726 ZX= -0.2506 XY= -165.1611 YY= 179.6343 ZY= -0.6479 XZ= -0.0134 YZ= -0.3248 ZZ= 145.1448 Eigenvalues: -16.2682 145.1445 252.6120 12 H Isotropic = 26.2838 Anisotropy = 9.8673 XX= 32.3941 YX= -0.0027 ZX= 0.0402 XY= -4.2059 YY= 23.3943 ZY= -0.0190 XZ= 0.0380 YZ= 0.0094 ZZ= 23.0630 Eigenvalues: 22.9265 23.0629 32.8620 13 O Isotropic = -66.4718 Anisotropy = 518.7221 XX= -200.7169 YX= 4.6216 ZX= -1.6897 XY= -18.7869 YY= -278.0369 ZY= -0.1051 XZ= -1.2890 YZ= -0.2557 ZZ= 279.3382 Eigenvalues: -278.6805 -200.0779 279.3429 14 H Isotropic = 23.4349 Anisotropy = 7.5078 XX= 27.4926 YX= -2.5394 ZX= 0.0781 XY= -1.9724 YY= 23.0654 ZY= 0.0360 XZ= 0.0608 YZ= -0.0514 ZZ= 19.7466 Eigenvalues: 19.7459 22.1186 28.4401 15 H Isotropic = 24.3856 Anisotropy = 7.4061 XX= 27.7363 YX= 3.0933 ZX= -0.0876 XY= 2.4412 YY= 24.4874 ZY= 0.0049 XZ= 0.0096 YZ= -0.4276 ZZ= 20.9330 Eigenvalues: 20.9172 22.9166 29.3230 16 H Isotropic = 29.6344 Anisotropy = 7.2888 XX= 31.3233 YX= 3.1249 ZX= 1.7891 XY= 0.8368 YY= 31.6408 ZY= 2.1206 XZ= 2.0216 YZ= 2.4171 ZZ= 25.9391 Eigenvalues: 24.9114 29.4982 34.4935 17 H Isotropic = 29.2983 Anisotropy = 7.9628 XX= 30.7229 YX= -0.0276 ZX= -3.1783 XY= 0.0148 YY= 26.9193 ZY= 0.1334 XZ= -5.0444 YZ= 0.0976 ZZ= 30.2526 Eigenvalues: 26.3584 26.9297 34.6068 18 H Isotropic = 29.5797 Anisotropy = 7.3536 XX= 31.3787 YX= -2.9856 ZX= 2.0667 XY= -0.8307 YY= 31.1954 ZY= -2.2087 XZ= 2.3946 YZ= -2.5823 ZZ= 26.1651 Eigenvalues: 24.8740 29.3830 34.4822 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17534 -19.11598 -10.31034 -10.20109 -10.19530 Alpha occ. eigenvalues -- -10.19047 -10.18821 -10.18446 -10.18398 -10.17966 Alpha occ. eigenvalues -- -1.11509 -1.02452 -0.87912 -0.80008 -0.76357 Alpha occ. eigenvalues -- -0.72108 -0.65107 -0.62517 -0.59079 -0.53911 Alpha occ. eigenvalues -- -0.50020 -0.47518 -0.47129 -0.45941 -0.45333 Alpha occ. eigenvalues -- -0.43715 -0.43563 -0.40921 -0.40098 -0.37162 Alpha occ. eigenvalues -- -0.37006 -0.35509 -0.33217 -0.28989 -0.27103 Alpha occ. eigenvalues -- -0.26383 Alpha virt. eigenvalues -- -0.06078 -0.02693 -0.00268 0.00521 0.02022 Alpha virt. eigenvalues -- 0.02549 0.02733 0.04602 0.04892 0.05245 Alpha virt. eigenvalues -- 0.05636 0.06065 0.07309 0.08135 0.08517 Alpha virt. eigenvalues -- 0.09587 0.10327 0.10553 0.12477 0.13118 Alpha virt. eigenvalues -- 0.13646 0.13726 0.14537 0.14803 0.15590 Alpha virt. eigenvalues -- 0.15903 0.16903 0.17346 0.17777 0.18859 Alpha virt. eigenvalues -- 0.19103 0.19369 0.20131 0.20645 0.20748 Alpha virt. eigenvalues -- 0.21473 0.22504 0.23256 0.24091 0.24210 Alpha virt. eigenvalues -- 0.24384 0.24549 0.25468 0.26095 0.27353 Alpha virt. eigenvalues -- 0.28251 0.28599 0.28865 0.29031 0.29760 Alpha virt. eigenvalues -- 0.31056 0.32051 0.33286 0.33867 0.36769 Alpha virt. eigenvalues -- 0.37917 0.39218 0.41563 0.42795 0.43974 Alpha virt. eigenvalues -- 0.45659 0.45987 0.48399 0.48890 0.49697 Alpha virt. eigenvalues -- 0.51276 0.51705 0.52352 0.52893 0.54108 Alpha virt. eigenvalues -- 0.54571 0.56200 0.57833 0.58066 0.58562 Alpha virt. eigenvalues -- 0.59767 0.60373 0.61039 0.61649 0.62855 Alpha virt. eigenvalues -- 0.63523 0.64327 0.64591 0.67041 0.67634 Alpha virt. eigenvalues -- 0.68459 0.68786 0.70152 0.70905 0.73217 Alpha virt. eigenvalues -- 0.74705 0.75636 0.76224 0.77738 0.78733 Alpha virt. eigenvalues -- 0.79586 0.81077 0.82770 0.83247 0.84260 Alpha virt. eigenvalues -- 0.85214 0.87350 0.88290 0.90993 0.91906 Alpha virt. eigenvalues -- 0.97251 0.97435 0.97577 0.99749 1.01393 Alpha virt. eigenvalues -- 1.03136 1.04294 1.04771 1.07196 1.07843 Alpha virt. eigenvalues -- 1.09584 1.10670 1.11974 1.14355 1.16947 Alpha virt. eigenvalues -- 1.18505 1.19430 1.20712 1.21883 1.23100 Alpha virt. eigenvalues -- 1.24722 1.26307 1.29519 1.30102 1.31866 Alpha virt. eigenvalues -- 1.32042 1.33769 1.35278 1.36134 1.36664 Alpha virt. eigenvalues -- 1.38808 1.41607 1.45953 1.48938 1.50416 Alpha virt. eigenvalues -- 1.52748 1.55288 1.56660 1.58332 1.59376 Alpha virt. eigenvalues -- 1.62819 1.63774 1.67055 1.71437 1.74615 Alpha virt. eigenvalues -- 1.75990 1.77580 1.79863 1.81207 1.82502 Alpha virt. eigenvalues -- 1.83793 1.84894 1.88008 1.92801 1.93122 Alpha virt. eigenvalues -- 1.97286 1.98248 2.04058 2.07116 2.11276 Alpha virt. eigenvalues -- 2.18648 2.20633 2.22317 2.23677 2.28491 Alpha virt. eigenvalues -- 2.31576 2.34564 2.35283 2.36213 2.40400 Alpha virt. eigenvalues -- 2.48451 2.51614 2.52612 2.60042 2.62130 Alpha virt. eigenvalues -- 2.64874 2.66912 2.68896 2.69921 2.71839 Alpha virt. eigenvalues -- 2.74895 2.75858 2.76574 2.76955 2.78673 Alpha virt. eigenvalues -- 2.80985 2.86767 2.87497 2.90401 2.92391 Alpha virt. eigenvalues -- 2.96072 2.98062 3.05280 3.09059 3.09281 Alpha virt. eigenvalues -- 3.11290 3.11983 3.13005 3.13691 3.16468 Alpha virt. eigenvalues -- 3.22688 3.25821 3.29545 3.30303 3.31867 Alpha virt. eigenvalues -- 3.32835 3.33639 3.36795 3.37374 3.41064 Alpha virt. eigenvalues -- 3.42975 3.43403 3.44531 3.48803 3.49877 Alpha virt. eigenvalues -- 3.52253 3.53759 3.54263 3.56900 3.59240 Alpha virt. eigenvalues -- 3.59898 3.62270 3.62932 3.63455 3.64699 Alpha virt. eigenvalues -- 3.66966 3.68385 3.72513 3.78472 3.79926 Alpha virt. eigenvalues -- 3.81040 3.83439 3.84926 3.87936 3.93742 Alpha virt. eigenvalues -- 3.95115 4.01800 4.02970 4.07593 4.07972 Alpha virt. eigenvalues -- 4.12554 4.15241 4.17618 4.25092 4.29667 Alpha virt. eigenvalues -- 4.53985 4.62249 4.66961 4.81163 4.89902 Alpha virt. eigenvalues -- 4.95983 5.05070 5.26442 5.31168 5.53459 Alpha virt. eigenvalues -- 5.84755 6.13483 6.75056 6.80618 6.87859 Alpha virt. eigenvalues -- 6.95855 7.01536 7.07856 7.17039 7.24123 Alpha virt. eigenvalues -- 7.30938 7.38367 23.67162 23.91831 24.00566 Alpha virt. eigenvalues -- 24.03237 24.13658 24.14919 24.17547 24.20282 Alpha virt. eigenvalues -- 49.93553 50.05833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.673693 -0.109161 -0.013198 0.013068 -0.229663 0.097115 2 C -0.109161 5.380551 -0.078600 0.500189 -0.424570 0.593282 3 C -0.013198 -0.078600 6.903442 -1.488152 0.307629 -0.066915 4 C 0.013068 0.500189 -1.488152 8.135019 -0.154730 -1.079903 5 C -0.229663 -0.424570 0.307629 -0.154730 6.064536 -0.595626 6 C 0.097115 0.593282 -0.066915 -1.079903 -0.595626 11.148286 7 C -0.097299 -0.126968 0.195029 0.278340 0.831480 -3.989345 8 H -0.004667 -0.078952 0.023825 -0.015356 0.018374 0.019857 9 H 0.004743 0.035565 -0.008018 0.005455 -0.073477 0.452807 10 C -0.050675 -0.193628 0.198012 -0.190454 -0.255079 -0.210011 11 O 0.001672 0.026324 -0.023500 0.069821 0.395583 -0.151370 12 H -0.000296 -0.005325 0.009274 0.002120 -0.114292 -0.012795 13 O 0.001889 0.007592 0.068330 -0.136627 0.048676 0.033036 14 H 0.002767 0.036703 -0.069884 0.448964 -0.069140 0.027589 15 H -0.007911 -0.081248 0.400817 -0.023029 0.028705 -0.011596 16 H 0.435624 -0.086801 -0.002437 -0.004094 -0.000486 0.024302 17 H 0.353401 0.037912 -0.025877 0.001583 0.002292 0.001942 18 H 0.439721 -0.085627 0.000249 0.019738 -0.001564 -0.003881 7 8 9 10 11 12 1 C -0.097299 -0.004667 0.004743 -0.050675 0.001672 -0.000296 2 C -0.126968 -0.078952 0.035565 -0.193628 0.026324 -0.005325 3 C 0.195029 0.023825 -0.008018 0.198012 -0.023500 0.009274 4 C 0.278340 -0.015356 0.005455 -0.190454 0.069821 0.002120 5 C 0.831480 0.018374 -0.073477 -0.255079 0.395583 -0.114292 6 C -3.989345 0.019857 0.452807 -0.210011 -0.151370 -0.012795 7 C 8.842964 0.367653 -0.045561 0.043391 0.029408 -0.006285 8 H 0.367653 0.585636 -0.006219 0.000812 0.000138 -0.000003 9 H -0.045561 -0.006219 0.548792 -0.034178 0.007932 -0.000707 10 C 0.043391 0.000812 -0.034178 5.659904 -0.139456 0.126150 11 O 0.029408 0.000138 0.007932 -0.139456 8.074387 0.227528 12 H -0.006285 -0.000003 -0.000707 0.126150 0.227528 0.446991 13 O 0.025310 -0.000005 -0.000056 0.268886 -0.089672 0.020258 14 H -0.020277 0.000094 -0.000369 -0.015806 0.000422 -0.000063 15 H 0.026176 -0.000409 0.000089 0.000521 0.000048 -0.000001 16 H 0.001263 0.003995 -0.000058 -0.000130 0.000002 0.000000 17 H -0.016613 0.000753 0.000007 0.000496 0.000000 0.000000 18 H -0.001300 -0.000096 0.000022 -0.000471 0.000000 0.000000 13 14 15 16 17 18 1 C 0.001889 0.002767 -0.007911 0.435624 0.353401 0.439721 2 C 0.007592 0.036703 -0.081248 -0.086801 0.037912 -0.085627 3 C 0.068330 -0.069884 0.400817 -0.002437 -0.025877 0.000249 4 C -0.136627 0.448964 -0.023029 -0.004094 0.001583 0.019738 5 C 0.048676 -0.069140 0.028705 -0.000486 0.002292 -0.001564 6 C 0.033036 0.027589 -0.011596 0.024302 0.001942 -0.003881 7 C 0.025310 -0.020277 0.026176 0.001263 -0.016613 -0.001300 8 H -0.000005 0.000094 -0.000409 0.003995 0.000753 -0.000096 9 H -0.000056 -0.000369 0.000089 -0.000058 0.000007 0.000022 10 C 0.268886 -0.015806 0.000521 -0.000130 0.000496 -0.000471 11 O -0.089672 0.000422 0.000048 0.000002 0.000000 0.000000 12 H 0.020258 -0.000063 -0.000001 0.000000 0.000000 0.000000 13 O 8.259370 0.004963 0.000044 -0.000001 0.000000 0.000002 14 H 0.004963 0.535944 -0.005707 0.000020 0.000005 -0.000046 15 H 0.000044 -0.005707 0.582918 -0.000102 0.000847 0.003649 16 H -0.000001 0.000020 -0.000102 0.560428 -0.030547 -0.025797 17 H 0.000000 0.000005 0.000847 -0.030547 0.559304 -0.031298 18 H 0.000002 -0.000046 0.003649 -0.025797 -0.031298 0.560202 Mulliken charges: 1 1 C -0.510823 2 C 0.652762 3 C -0.330027 4 C -0.381952 5 C 0.221350 6 C -0.276772 7 C -0.337365 8 H 0.084572 9 H 0.113232 10 C 0.791716 11 O -0.429267 12 H 0.307448 13 O -0.511995 14 H 0.123821 15 H 0.086190 16 H 0.124819 17 H 0.145792 18 H 0.126497 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.113715 2 C 0.652762 3 C -0.243838 4 C -0.258130 5 C 0.221350 6 C -0.163539 7 C -0.252793 10 C 0.791716 11 O -0.121818 13 O -0.511995 Electronic spatial extent (au): = 1673.1987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2425 Y= -1.3982 Z= 0.0341 Tot= 2.6429 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.0989 YY= -57.7011 ZZ= -61.0513 XY= -6.1592 XZ= -0.1090 YZ= -0.0160 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8516 YY= -0.7507 ZZ= -4.1009 XY= -6.1592 XZ= -0.1090 YZ= -0.0160 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.2761 YYY= -1.8769 ZZZ= 0.8410 XYY= -6.9295 XXY= -25.0340 XXZ= 0.3655 XZZ= 8.7892 YZZ= 0.1439 YYZ= -0.6696 XYZ= -0.0462 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1527.5412 YYYY= -393.0942 ZZZZ= -73.7295 XXXY= -103.4766 XXXZ= -0.0881 YYYX= -8.9327 YYYZ= 0.0699 ZZZX= -2.8079 ZZZY= -0.0334 XXYY= -365.3484 XXZZ= -297.3583 YYZZ= -88.1689 XXYZ= -0.3578 YYXZ= 2.5623 ZZXY= -0.4583 N-N= 4.850154610473D+02 E-N=-2.044177905478D+03 KE= 4.584610789740D+02 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-311+G(2d,p)\C8H8O2\ZDANOVSKAIA\25-Ma y-2017\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\1. p-toluic ac id\\0,1\C\C,1,1.506186356\C,2,1.398556521,1,120.8281297\C,3,1.38575464 4,2,121.0367877,1,178.5834558,0\C,4,1.396873384,3,120.2494002,2,0.1210 1749,0\C,5,1.396851306,4,119.2380958,3,0.08863577,0\C,6,1.387817903,5, 120.0786764,4,-0.0947602,0\H,7,1.084451726,6,119.4134188,5,179.7465886 ,0\H,6,1.081671653,5,119.7241052,4,179.703436,0\C,5,1.481754628,4,118. 3634366,3,179.891986,0\O,10,1.359016083,5,113.2562967,4,-179.95242,0\H ,11,0.969358562,10,106.1535335,5,-179.929523,0\O,10,1.208877015,5,125. 1010095,4,0.1516865,0\H,4,1.082527988,3,120.9725294,2,179.9160749,0\H, 3,1.084476961,2,119.4633033,7,179.5440322,0\H,1,1.091234193,2,111.4603 363,3,152.9720437,0\H,1,1.094736418,2,110.7134241,3,-87.53364314,0\H,1 ,1.091426745,2,111.4309737,3,31.84385251,0\\Version=EM64L-G09RevD.01\S tate=1-A\HF=-460.2885469\RMSD=6.571e-09\Dipole=-0.5351363,0.0035629,-0 .8914924\Quadrupole=-0.404763,-3.0477315,3.4524945,-0.1160492,-4.64540 66,0.075912\PG=C01 [X(C8H8O2)]\\@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 21 minutes 35.1 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Thu May 25 10:31:59 2017.