Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567447/Gau-18361.inp" -scrdir="/scratch/webmo-5066/567447/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18362. 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 26-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------- #N M062X/cc-pVTZ NMR Geom=Connectivity -------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,74=-55/1,2,8,3; 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; ----------------------------- 7. m-toluic acid NMR (C8H8O2) ----------------------------- 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 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 C 6 B8 7 A7 2 D6 0 O 9 B9 6 A8 7 D7 0 H 10 B10 9 A9 6 D8 0 O 9 B11 6 A10 7 D9 0 H 5 B12 6 A11 7 D10 0 H 4 B13 5 A12 6 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 1.50337 B2 1.39212 B3 1.38846 B4 1.38433 B5 1.39164 B6 1.38956 B7 1.08288 B8 1.48579 B9 1.34703 B10 0.96595 B11 1.20156 B12 1.07998 B13 1.08136 B14 1.08314 B15 1.08846 B16 1.09104 B17 1.08958 A1 121.27286 A2 121.26973 A3 120.16167 A4 119.09725 A5 118.16654 A6 120.70092 A7 117.69674 A8 113.07309 A9 106.51403 A10 124.87713 A11 119.86747 A12 119.95532 A13 119.17575 A14 111.21618 A15 110.72123 A16 111.03531 D1 -179.19679 D2 -0.03828 D3 -0.05897 D4 0.14366 D5 179.76329 D6 179.97041 D7 179.95099 D8 -179.97723 D9 -0.02725 D10 179.90336 D11 179.8202 D12 -179.75455 D13 -11.82203 D14 108.15305 D15 -132.59113 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 1.503374 3 6 0 1.189849 0.000000 2.226041 4 6 0 1.189833 -0.016636 3.614406 5 6 0 -0.007059 -0.032880 4.309796 6 6 0 -1.203129 -0.031009 3.598404 7 6 0 -1.196495 -0.014101 2.209825 8 1 0 -2.146008 -0.010806 1.689204 9 6 0 -2.521954 -0.044724 4.282580 10 8 0 -2.419780 -0.061694 5.625627 11 1 0 -3.322380 -0.069843 5.969575 12 8 0 -3.585803 -0.041818 3.724041 13 1 0 -0.023543 -0.044513 5.389588 14 1 0 2.127377 -0.014920 4.153239 15 1 0 2.132030 0.014937 1.691931 16 1 0 0.993160 0.207881 -0.393899 17 1 0 -0.317931 -0.969669 -0.386032 18 1 0 -0.688248 0.748697 -0.391098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503374 0.000000 3 C 2.524084 1.392117 0.000000 4 C 3.805248 2.423312 1.388465 0.000000 5 C 4.309927 2.806623 2.403269 1.384334 0.000000 6 C 3.794337 2.416119 2.758746 2.393059 1.391641 7 C 2.512991 1.389558 2.386441 2.769011 2.413502 8 H 2.731094 2.154066 3.378794 3.851529 3.382764 9 C 4.970186 3.753164 4.243681 3.771552 2.515070 10 O 6.124281 4.780388 4.958872 4.132354 2.748357 11 H 6.832197 5.566870 5.863372 5.090159 3.707774 12 O 5.169934 4.217949 5.005257 4.776961 3.626375 13 H 5.389823 3.886540 3.388559 2.150425 1.079981 14 H 4.666406 3.398196 2.143192 1.081356 2.140244 15 H 2.721839 2.140404 1.083145 2.141178 3.381006 16 H 1.088457 2.151564 2.635525 4.019403 4.814888 17 H 1.091036 2.147369 3.168057 4.380083 4.798438 18 H 1.089582 2.150176 3.307146 4.489654 4.813864 6 7 8 9 10 6 C 0.000000 7 C 1.388698 0.000000 8 H 2.129430 1.082881 0.000000 9 C 1.485794 2.460507 2.620704 0.000000 10 O 2.364491 3.628553 3.946260 1.347034 0.000000 11 H 3.180438 4.319516 4.439473 1.867422 0.965947 12 O 2.386009 2.828854 2.492897 1.201561 2.230702 13 H 2.144748 3.389342 4.266009 2.732676 2.407896 14 H 3.376443 3.850323 4.932880 4.651224 4.779827 15 H 3.841879 3.368700 4.278116 5.326780 6.016545 16 H 4.562810 3.409288 3.773794 5.855706 6.924993 17 H 4.188124 2.902319 2.927095 5.244919 6.432902 18 H 4.097459 2.757712 2.651333 5.082840 6.313154 11 12 13 14 15 11 H 0.000000 12 O 2.261106 0.000000 13 H 3.349530 3.932397 0.000000 14 H 5.744732 5.729342 2.481107 0.000000 15 H 6.932245 6.068468 4.280502 2.461494 0.000000 16 H 7.693817 6.163334 5.877594 4.691754 2.384311 17 H 7.087323 5.332223 5.856651 5.243668 3.360013 18 H 6.933024 5.094616 5.872593 5.400171 3.582092 16 17 18 16 H 0.000000 17 H 1.762284 0.000000 18 H 1.766245 1.757823 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 2.909309 -1.390223 0.007149 2 6 0 1.786799 -0.390256 -0.005893 3 6 0 2.038608 0.978897 -0.005113 4 6 0 1.001787 1.902377 -0.000522 5 6 0 -0.313683 1.471205 0.002597 6 6 0 -0.578030 0.104904 -0.000188 7 6 0 0.463356 -0.813777 -0.005010 8 1 0 0.220574 -1.869082 -0.009414 9 6 0 -1.966202 -0.424778 -0.000223 10 8 0 -2.901221 0.544864 0.005700 11 1 0 -3.758459 0.099672 0.005517 12 8 0 -2.256724 -1.590680 -0.004586 13 1 0 -1.131007 2.177134 0.004764 14 1 0 1.223062 2.960851 -0.001358 15 1 0 3.064230 1.327150 -0.009834 16 1 0 3.866158 -0.910902 -0.191419 17 1 0 2.975978 -1.883088 0.978230 18 1 0 2.751357 -2.165291 -0.742191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6505578 0.9508837 0.7028585 Standard basis: CC-pVTZ (5D, 7F) There are 470 symmetry adapted cartesian basis functions of A symmetry. There are 412 symmetry adapted basis functions of A symmetry. 412 basis functions, 656 primitive gaussians, 470 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.1452231520 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= 412 RedAO= T EigKep= 2.90D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -460.124646975 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 412 NBasis= 412 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 412 NOA= 36 NOB= 36 NVA= 376 NVB= 376 **** Warning!!: The largest alpha MO coefficient is 0.33752525D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. 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= 4.51D-13 3.33D-08 XBig12= 9.55D+00 6.16D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.51D-13 3.33D-08 XBig12= 7.50D-02 9.48D-02. 3 vectors produced by pass 2 Test12= 4.51D-13 3.33D-08 XBig12= 1.27D-03 1.28D-02. 3 vectors produced by pass 3 Test12= 4.51D-13 3.33D-08 XBig12= 1.41D-05 1.05D-03. 3 vectors produced by pass 4 Test12= 4.51D-13 3.33D-08 XBig12= 1.81D-07 1.40D-04. 3 vectors produced by pass 5 Test12= 4.51D-13 3.33D-08 XBig12= 1.90D-09 1.38D-05. 3 vectors produced by pass 6 Test12= 4.51D-13 3.33D-08 XBig12= 1.70D-11 8.21D-07. 3 vectors produced by pass 7 Test12= 4.51D-13 3.33D-08 XBig12= 1.60D-13 9.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 24 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 165.2578 Anisotropy = 39.8686 XX= 180.9613 YX= -12.4644 ZX= -2.4969 XY= -17.0691 YY= 171.7763 ZY= 2.0344 XZ= 1.5347 YZ= -1.9139 ZZ= 143.0359 Eigenvalues: 143.0291 160.9074 191.8369 2 C Isotropic = 26.1052 Anisotropy = 226.0374 XX= -53.7149 YX= 40.7631 ZX= -0.3144 XY= 42.6643 YY= -44.7635 ZY= 0.3356 XZ= 1.6001 YZ= -1.4718 ZZ= 176.7941 Eigenvalues: -91.1951 -7.2861 176.7968 3 C Isotropic = 32.7605 Anisotropy = 196.6525 XX= -78.8914 YX= -32.7327 ZX= 0.4357 XY= -36.0103 YY= 13.3596 ZY= 0.5868 XZ= -1.9264 YZ= 4.4149 ZZ= 163.8133 Eigenvalues: -90.2894 24.7087 163.8622 4 C Isotropic = 39.7085 Anisotropy = 208.9954 XX= 20.7931 YX= -18.3918 ZX= 0.4540 XY= -21.4206 YY= -80.7058 ZY= 0.0178 XZ= 0.1327 YZ= -0.1729 ZZ= 179.0381 Eigenvalues: -84.4702 24.5569 179.0387 5 C Isotropic = 39.9979 Anisotropy = 211.4141 XX= -34.8157 YX= 51.3732 ZX= 0.5105 XY= 37.3049 YY= -26.1216 ZY= -0.3978 XZ= 1.8589 YZ= -1.6194 ZZ= 180.9312 Eigenvalues: -75.0298 14.0830 180.9407 6 C Isotropic = 39.7846 Anisotropy = 184.8914 XX= -60.2181 YX= -34.4746 ZX= 0.1465 XY= -29.6616 YY= 16.5272 ZY= -0.3905 XZ= 0.4013 YZ= -0.0721 ZZ= 163.0447 Eigenvalues: -71.8538 28.1620 163.0455 7 C Isotropic = 34.6755 Anisotropy = 208.3039 XX= 13.1116 YX= -21.6243 ZX= -0.5122 XY= -7.9030 YY= -82.5870 ZY= -0.4721 XZ= -4.5831 YZ= 1.5339 ZZ= 173.5020 Eigenvalues: -84.8130 15.2947 173.5447 8 H Isotropic = 22.7137 Anisotropy = 10.5636 XX= 29.5036 YX= -1.2398 ZX= -0.0044 XY= -1.9293 YY= 19.7934 ZY= 0.0219 XZ= 0.1724 YZ= 0.1922 ZZ= 18.8441 Eigenvalues: 18.8240 19.5610 29.7561 9 C Isotropic = 6.6080 Anisotropy = 101.8251 XX= -86.7665 YX= 30.4398 ZX= 0.4165 XY= 60.5771 YY= 32.1017 ZY= -0.2871 XZ= 0.5536 YZ= -0.3464 ZZ= 74.4888 Eigenvalues: -102.1903 47.5229 74.4914 10 O Isotropic = 128.9270 Anisotropy = 202.0188 XX= 136.3068 YX= -95.9231 ZX= -0.3523 XY= -201.4381 YY= 89.9498 ZY= 0.1386 XZ= -0.7272 YZ= -0.2104 ZZ= 160.5245 Eigenvalues: -37.3489 160.5237 263.6062 11 H Isotropic = 25.3499 Anisotropy = 11.4459 XX= 32.8597 YX= 3.6099 ZX= -0.0096 XY= -1.2575 YY= 21.5242 ZY= 0.0017 XZ= -0.0296 YZ= -0.0105 ZZ= 21.6658 Eigenvalues: 21.4034 21.6658 32.9805 12 O Isotropic = -113.2351 Anisotropy = 607.6040 XX= -276.2099 YX= 35.3737 ZX= 1.1048 XY= 13.3384 YY= -355.3169 ZY= -2.7335 XZ= 1.2959 YZ= -2.4716 ZZ= 291.8216 Eigenvalues: -362.2267 -269.3128 291.8342 13 H Isotropic = 22.9595 Anisotropy = 8.6112 XX= 25.1247 YX= 4.1391 ZX= -0.0245 XY= 3.3427 YY= 24.7866 ZY= 0.0242 XZ= 0.0762 YZ= -0.0848 ZZ= 18.9673 Eigenvalues: 18.9666 21.2116 28.7004 14 H Isotropic = 23.7243 Anisotropy = 6.2307 XX= 27.6834 YX= -0.9017 ZX= -0.0315 XY= -1.0660 YY= 22.8996 ZY= 0.0262 XZ= -0.0521 YZ= 0.0058 ZZ= 20.5898 Eigenvalues: 20.5895 22.7052 27.8781 15 H Isotropic = 23.6510 Anisotropy = 8.0561 XX= 21.9965 YX= -2.7548 ZX= -0.0125 XY= -2.0133 YY= 28.2121 ZY= -0.0057 XZ= -0.1678 YZ= -0.1912 ZZ= 20.7443 Eigenvalues: 20.7148 21.2164 29.0217 16 H Isotropic = 29.5841 Anisotropy = 7.9950 XX= 34.4117 YX= 2.5669 ZX= -1.3133 XY= -0.1195 YY= 29.6149 ZY= -0.2886 XZ= -1.5459 YZ= -0.2801 ZZ= 24.7255 Eigenvalues: 24.5167 29.3214 34.9141 17 H Isotropic = 29.0910 Anisotropy = 8.3683 XX= 28.5251 YX= -1.9718 ZX= 1.4137 XY= -1.2241 YY= 29.2957 ZY= -3.4858 XZ= 2.4324 YZ= -5.0824 ZZ= 29.4521 Eigenvalues: 25.0734 27.5297 34.6699 18 H Isotropic = 29.1241 Anisotropy = 8.0940 XX= 28.7703 YX= -1.5984 ZX= -0.2215 XY= 0.1463 YY= 31.5014 ZY= 3.9397 XZ= -0.6284 YZ= 5.2536 ZZ= 27.1007 Eigenvalues: 24.2047 28.6475 34.5201 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.67242 -19.61565 -10.67893 -10.56155 -10.56045 Alpha occ. eigenvalues -- -10.55328 -10.55292 -10.55126 -10.55043 -10.53949 Alpha occ. eigenvalues -- -1.24160 -1.14403 -0.98110 -0.89021 -0.86624 Alpha occ. eigenvalues -- -0.79076 -0.75564 -0.68785 -0.67230 -0.60622 Alpha occ. eigenvalues -- -0.58154 -0.55986 -0.54256 -0.53735 -0.51710 Alpha occ. eigenvalues -- -0.49817 -0.49307 -0.47472 -0.45768 -0.43717 Alpha occ. eigenvalues -- -0.42206 -0.40790 -0.40245 -0.36109 -0.32052 Alpha occ. eigenvalues -- -0.30957 Alpha virt. eigenvalues -- -0.01918 0.01496 0.06673 0.07537 0.08957 Alpha virt. eigenvalues -- 0.09749 0.11416 0.13375 0.13892 0.14746 Alpha virt. eigenvalues -- 0.16696 0.19964 0.21336 0.23340 0.26048 Alpha virt. eigenvalues -- 0.27187 0.27591 0.27994 0.28995 0.29967 Alpha virt. eigenvalues -- 0.30732 0.32157 0.33113 0.34285 0.35516 Alpha virt. eigenvalues -- 0.36342 0.37397 0.38622 0.39527 0.41484 Alpha virt. eigenvalues -- 0.41851 0.42960 0.43403 0.44541 0.44820 Alpha virt. eigenvalues -- 0.45897 0.46867 0.47845 0.48907 0.49739 Alpha virt. eigenvalues -- 0.49881 0.50154 0.50491 0.51852 0.53153 Alpha virt. eigenvalues -- 0.54635 0.57388 0.57427 0.58805 0.60359 Alpha virt. eigenvalues -- 0.62427 0.63226 0.64744 0.65378 0.66322 Alpha virt. eigenvalues -- 0.67263 0.68648 0.70522 0.71355 0.72664 Alpha virt. eigenvalues -- 0.73298 0.75801 0.76314 0.77910 0.78403 Alpha virt. eigenvalues -- 0.79766 0.80884 0.81677 0.82484 0.83677 Alpha virt. eigenvalues -- 0.86530 0.87512 0.88739 0.90904 0.92307 Alpha virt. eigenvalues -- 0.92509 0.93017 0.94666 0.96662 0.98385 Alpha virt. eigenvalues -- 0.99327 0.99725 1.01282 1.04153 1.04670 Alpha virt. eigenvalues -- 1.06276 1.07349 1.09707 1.10191 1.10841 Alpha virt. eigenvalues -- 1.13695 1.13937 1.16217 1.18136 1.20017 Alpha virt. eigenvalues -- 1.20837 1.22449 1.25571 1.26096 1.27323 Alpha virt. eigenvalues -- 1.28619 1.29644 1.31296 1.32620 1.33238 Alpha virt. eigenvalues -- 1.35385 1.35448 1.36797 1.37857 1.39091 Alpha virt. eigenvalues -- 1.40782 1.42320 1.43561 1.43751 1.46668 Alpha virt. eigenvalues -- 1.47974 1.48468 1.50222 1.52019 1.53302 Alpha virt. eigenvalues -- 1.56739 1.59521 1.62340 1.62884 1.63330 Alpha virt. eigenvalues -- 1.65381 1.67871 1.71866 1.77251 1.78732 Alpha virt. eigenvalues -- 1.79548 1.85564 1.91728 1.95328 1.97409 Alpha virt. eigenvalues -- 2.00266 2.05906 2.06318 2.07565 2.08511 Alpha virt. eigenvalues -- 2.10788 2.12864 2.13913 2.15847 2.17872 Alpha virt. eigenvalues -- 2.21533 2.23215 2.23980 2.27007 2.30308 Alpha virt. eigenvalues -- 2.31282 2.32586 2.34083 2.37068 2.39752 Alpha virt. eigenvalues -- 2.43820 2.44992 2.46088 2.47278 2.47867 Alpha virt. eigenvalues -- 2.49238 2.50728 2.52313 2.54837 2.55307 Alpha virt. eigenvalues -- 2.56143 2.59352 2.60047 2.61098 2.66833 Alpha virt. eigenvalues -- 2.67239 2.67957 2.68501 2.69283 2.73499 Alpha virt. eigenvalues -- 2.74001 2.76043 2.77233 2.78515 2.81009 Alpha virt. eigenvalues -- 2.82021 2.83134 2.83983 2.86545 2.88508 Alpha virt. eigenvalues -- 2.88639 2.90414 2.90999 2.92542 2.93617 Alpha virt. eigenvalues -- 2.94748 2.96089 2.97340 2.99130 2.99548 Alpha virt. eigenvalues -- 3.00837 3.01234 3.02814 3.04322 3.05908 Alpha virt. eigenvalues -- 3.06655 3.08245 3.08552 3.09585 3.10822 Alpha virt. eigenvalues -- 3.11387 3.12833 3.14086 3.14870 3.16569 Alpha virt. eigenvalues -- 3.18200 3.18907 3.19768 3.20473 3.21451 Alpha virt. eigenvalues -- 3.24767 3.25841 3.27351 3.28566 3.29805 Alpha virt. eigenvalues -- 3.31003 3.31830 3.33066 3.34537 3.35112 Alpha virt. eigenvalues -- 3.36105 3.36862 3.37972 3.38358 3.40439 Alpha virt. eigenvalues -- 3.42473 3.42575 3.43521 3.45058 3.46754 Alpha virt. eigenvalues -- 3.48557 3.48941 3.53274 3.54555 3.56053 Alpha virt. eigenvalues -- 3.56473 3.57512 3.62909 3.64623 3.68064 Alpha virt. eigenvalues -- 3.68838 3.71496 3.72748 3.73657 3.74035 Alpha virt. eigenvalues -- 3.74729 3.75787 3.76772 3.77657 3.80917 Alpha virt. eigenvalues -- 3.81051 3.82479 3.82821 3.83509 3.86334 Alpha virt. eigenvalues -- 3.88532 3.88917 3.89151 3.91868 3.92662 Alpha virt. eigenvalues -- 3.94566 3.95592 3.99585 4.00253 4.01109 Alpha virt. eigenvalues -- 4.02022 4.03845 4.06217 4.07835 4.07920 Alpha virt. eigenvalues -- 4.09862 4.11205 4.14122 4.14392 4.15413 Alpha virt. eigenvalues -- 4.15888 4.18624 4.19922 4.21782 4.23339 Alpha virt. eigenvalues -- 4.24485 4.26481 4.27982 4.29954 4.31165 Alpha virt. eigenvalues -- 4.32715 4.34898 4.35385 4.36078 4.38832 Alpha virt. eigenvalues -- 4.42395 4.45580 4.47155 4.48207 4.57098 Alpha virt. eigenvalues -- 4.61993 4.65072 4.66197 4.67616 4.69608 Alpha virt. eigenvalues -- 4.71327 4.72221 4.78046 4.79336 4.83615 Alpha virt. eigenvalues -- 4.85964 4.88017 4.91576 4.92256 4.92864 Alpha virt. eigenvalues -- 4.95942 5.00102 5.04481 5.06750 5.08984 Alpha virt. eigenvalues -- 5.10194 5.14183 5.16565 5.17446 5.18566 Alpha virt. eigenvalues -- 5.21038 5.24934 5.25842 5.28826 5.29315 Alpha virt. eigenvalues -- 5.31588 5.32735 5.40892 5.43172 5.48256 Alpha virt. eigenvalues -- 5.54829 5.55918 5.59590 5.63496 5.69579 Alpha virt. eigenvalues -- 5.75494 5.77433 5.80637 5.91531 5.94575 Alpha virt. eigenvalues -- 5.96120 6.00794 6.15506 6.17073 6.22439 Alpha virt. eigenvalues -- 6.26921 6.33948 6.44575 6.44723 6.49728 Alpha virt. eigenvalues -- 6.57426 6.65871 6.71599 6.74779 6.86181 Alpha virt. eigenvalues -- 6.87509 6.99007 7.04073 7.18238 7.33053 Alpha virt. eigenvalues -- 7.45787 8.72320 10.58693 11.99718 12.36761 Alpha virt. eigenvalues -- 12.69512 13.16107 13.36248 13.87520 14.05342 Alpha virt. eigenvalues -- 15.57774 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941582 0.321787 -0.053103 0.006603 -0.000856 0.006404 2 C 0.321787 5.098208 0.456534 -0.072762 -0.035053 -0.073398 3 C -0.053103 0.456534 4.959870 0.504663 -0.051601 -0.044938 4 C 0.006603 -0.072762 0.504663 4.905608 0.493709 -0.073877 5 C -0.000856 -0.035053 -0.051601 0.493709 4.992609 0.365784 6 C 0.006404 -0.073398 -0.044938 -0.073877 0.365784 5.696550 7 C -0.066189 0.458279 -0.046087 -0.027410 -0.058765 0.390373 8 H -0.003152 -0.041766 0.007847 -0.001057 0.004633 -0.055860 9 C -0.000491 0.008341 -0.000801 0.003491 0.001780 0.185719 10 O -0.000001 -0.000212 0.000145 0.001362 0.026983 -0.153386 11 H 0.000000 0.000010 -0.000006 0.000002 -0.003386 0.030130 12 O -0.000082 0.003870 0.000092 -0.000134 0.004437 -0.165856 13 H 0.000056 -0.000807 0.006542 -0.044259 0.429710 -0.052134 14 H -0.000242 0.007682 -0.053913 0.439951 -0.054013 0.008850 15 H -0.007295 -0.060223 0.427017 -0.041711 0.006682 -0.001535 16 H 0.420623 -0.048507 -0.010512 0.000895 -0.000048 -0.000253 17 H 0.399185 -0.038761 0.001956 -0.000494 0.000220 -0.000417 18 H 0.411437 -0.042513 0.005311 -0.000361 0.000131 0.000438 7 8 9 10 11 12 1 C -0.066189 -0.003152 -0.000491 -0.000001 0.000000 -0.000082 2 C 0.458279 -0.041766 0.008341 -0.000212 0.000010 0.003870 3 C -0.046087 0.007847 -0.000801 0.000145 -0.000006 0.000092 4 C -0.027410 -0.001057 0.003491 0.001362 0.000002 -0.000134 5 C -0.058765 0.004633 0.001780 0.026983 -0.003386 0.004437 6 C 0.390373 -0.055860 0.185719 -0.153386 0.030130 -0.165856 7 C 5.060405 0.414377 -0.063394 0.007412 -0.001085 0.022274 8 H 0.414377 0.517498 -0.006472 0.000957 -0.000173 0.018293 9 C -0.063394 -0.006472 4.318059 0.463752 -0.043581 0.787366 10 O 0.007412 0.000957 0.463752 7.749896 0.307088 -0.099839 11 H -0.001085 -0.000173 -0.043581 0.307088 0.432410 0.010401 12 O 0.022274 0.018293 0.787366 -0.099839 0.010401 7.771863 13 H 0.004903 -0.000304 -0.004197 0.015824 -0.000773 0.000254 14 H -0.001532 0.000061 -0.000057 -0.000059 -0.000002 0.000004 15 H 0.008141 -0.000212 0.000065 0.000000 0.000000 -0.000001 16 H 0.008967 -0.000143 0.000007 0.000000 0.000000 -0.000001 17 H -0.006361 0.000740 -0.000014 0.000000 0.000000 -0.000005 18 H -0.009847 0.001014 -0.000042 0.000000 0.000000 -0.000014 13 14 15 16 17 18 1 C 0.000056 -0.000242 -0.007295 0.420623 0.399185 0.411437 2 C -0.000807 0.007682 -0.060223 -0.048507 -0.038761 -0.042513 3 C 0.006542 -0.053913 0.427017 -0.010512 0.001956 0.005311 4 C -0.044259 0.439951 -0.041711 0.000895 -0.000494 -0.000361 5 C 0.429710 -0.054013 0.006682 -0.000048 0.000220 0.000131 6 C -0.052134 0.008850 -0.001535 -0.000253 -0.000417 0.000438 7 C 0.004903 -0.001532 0.008141 0.008967 -0.006361 -0.009847 8 H -0.000304 0.000061 -0.000212 -0.000143 0.000740 0.001014 9 C -0.004197 -0.000057 0.000065 0.000007 -0.000014 -0.000042 10 O 0.015824 -0.000059 0.000000 0.000000 0.000000 0.000000 11 H -0.000773 -0.000002 0.000000 0.000000 0.000000 0.000000 12 O 0.000254 0.000004 -0.000001 -0.000001 -0.000005 -0.000014 13 H 0.518230 -0.008237 -0.000236 -0.000003 0.000000 -0.000001 14 H -0.008237 0.568072 -0.008500 -0.000035 0.000014 0.000016 15 H -0.000236 -0.008500 0.565106 0.002708 0.000293 0.000036 16 H -0.000003 -0.000035 0.002708 0.584061 -0.031546 -0.031166 17 H 0.000000 0.000014 0.000293 -0.031546 0.581646 -0.038181 18 H -0.000001 0.000016 0.000036 -0.031166 -0.038181 0.577539 Mulliken charges: 1 1 C -0.376267 2 C 0.059288 3 C -0.109019 4 C -0.094219 5 C -0.122955 6 C -0.062593 7 C -0.094459 8 H 0.143719 9 C 0.350468 10 O -0.319922 11 H 0.268965 12 O -0.352922 13 H 0.135432 14 H 0.101941 15 H 0.109663 16 H 0.104952 17 H 0.131724 18 H 0.126205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013385 2 C 0.059288 3 C 0.000644 4 C 0.007721 5 C 0.012477 6 C -0.062593 7 C 0.049259 9 C 0.350468 10 O -0.050957 12 O -0.352922 Electronic spatial extent (au): = 1566.7734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2374 Y= 1.4377 Z= 0.0284 Tot= 1.8971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3249 YY= -58.5673 ZZ= -60.7007 XY= -3.9572 XZ= 0.0206 YZ= -0.0340 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5393 YY= -2.7030 ZZ= -4.8364 XY= -3.9572 XZ= 0.0206 YZ= -0.0340 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.7282 YYY= 11.0062 ZZZ= 0.4650 XYY= 11.3870 XXY= 6.9298 XXZ= 0.0359 XZZ= -9.8611 YZZ= -5.2594 YYZ= -0.1897 XYZ= -0.1626 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1145.0964 YYYY= -548.8698 ZZZZ= -70.2942 XXXY= -3.0491 XXXZ= -1.7938 YYYX= -11.9887 YYYZ= 1.1850 ZZZX= 1.3555 ZZZY= -0.6911 XXYY= -351.1484 XXZZ= -249.5178 YYZZ= -111.7593 XXYZ= -1.0818 YYXZ= -0.2126 ZZXY= -2.1762 N-N= 4.891452231520D+02 E-N=-2.051272106786D+03 KE= 4.575951396444D+02 1\1\GINC-COMPUTE-0-15\SP\RM062X\CC-pVTZ\C8H8O2\ZDANOVSKAIA\26-May-2016 \0\\#N M062X/cc-pVTZ NMR Geom=Connectivity\\7. m-toluic acid NMR (C8H8 O2)\\0,1\C\C,1,1.5033738\C,2,1.3921165,1,121.27286\C,3,1.3884647,2,121 .26973,1,-179.19679,0\C,4,1.3843339,3,120.16167,2,-0.0382793,0\C,5,1.3 916413,4,119.09725,3,-0.0589682,0\C,2,1.3895583,3,118.16654,4,0.143664 5,0\H,7,1.0828809,2,120.70092,3,179.76329,0\C,6,1.4857942,7,117.69674, 2,179.97041,0\O,9,1.3470342,6,113.07309,7,179.95099,0\H,10,0.9659467,9 ,106.51403,6,-179.97723,0\O,9,1.2015613,6,124.87713,7,-0.0272549,0\H,5 ,1.079981,6,119.86747,7,179.90336,0\H,4,1.0813559,5,119.95532,6,179.82 02,0\H,3,1.0831449,2,119.17575,7,-179.75455,0\H,1,1.0884567,2,111.2161 8,3,-11.822033,0\H,1,1.0910357,2,110.72123,3,108.15305,0\H,1,1.0895823 ,2,111.03531,3,-132.59113,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-46 0.124647\RMSD=9.184e-09\Dipole=0.7462347,-0.0068741,0.0126539\Quadrupo le=-1.5634044,-3.5950233,5.1584277,0.050595,-3.44301,-0.0681422\PG=C01 [X(C8H8O2)]\\@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 59 minutes 27.4 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 06:49:36 2016.