Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567503/Gau-30140.inp" -scrdir="/scratch/webmo-5066/567503/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30141. 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. 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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 27-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; --------------------------------------- 8. Exo Diels-Alder Product NMR (C9H8O3) --------------------------------------- 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 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 C 5 B8 6 A7 1 D6 0 O 9 B9 5 A8 6 D7 0 O 7 B10 6 A9 1 D8 0 H 6 B11 1 A10 2 D9 0 H 5 B12 6 A11 1 D10 0 C 4 B13 5 A12 6 D11 0 H 14 B14 4 A13 5 D12 0 H 14 B15 4 A14 5 D13 0 H 4 B16 5 A15 6 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 3 A17 4 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.51682 B2 1.33036 B3 1.51682 B4 1.56449 B5 1.56449 B6 1.51059 B7 1.37948 B8 1.51059 B9 1.18529 B10 1.18529 B11 1.08662 B12 1.08662 B13 1.54011 B14 1.09166 B15 1.08682 B16 1.08502 B17 1.07985 B18 1.07985 B19 1.08502 A1 107.64872 A2 107.64872 A3 104.89437 A4 104.89437 A5 111.73095 A6 109.97481 A7 104.30425 A8 128.55119 A9 128.55119 A10 112.12007 A11 115.95156 A12 100.45676 A13 114.11042 A14 112.22154 A15 113.44696 A16 127.43851 A17 127.43851 A18 117.41527 D1 0. D2 70.52531 D3 -70.52531 D4 178.89661 D5 -110.6699 D6 116.90704 D7 -178.83978 D8 67.97647 D9 -58.1544 D10 -123.00845 D11 36.23744 D12 61.18807 D13 -173.32738 D14 163.24058 D15 174.14992 D16 -174.14992 D17 162.47702 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 1.516823 3 6 0 1.267748 0.000000 1.920163 4 6 0 2.144201 0.000000 0.682188 5 6 0 1.965166 1.425423 0.062726 6 6 0 0.504060 1.425423 -0.402132 7 6 0 0.589508 1.586007 -1.901734 8 8 0 1.909999 1.666894 -2.292524 9 6 0 2.761928 1.586007 -1.210568 10 8 0 3.938942 1.620758 -1.346028 11 8 0 -0.292856 1.620758 -2.692396 12 1 0 -0.124786 2.212014 0.005986 13 1 0 2.242588 2.212014 0.759177 14 6 0 1.267264 -0.831748 -0.272328 15 1 0 1.598182 -0.812724 -1.312445 16 1 0 1.161975 -1.861593 0.058606 17 1 0 3.182492 -0.289997 0.805158 18 1 0 1.634708 0.087392 2.931986 19 1 0 -0.884152 0.087392 2.130599 20 1 0 -0.918470 -0.289997 -0.499583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516823 0.000000 3 C 2.300916 1.330364 0.000000 4 C 2.250106 2.300916 1.516823 0.000000 5 C 2.428506 2.829860 2.443010 1.564486 0.000000 6 C 1.564486 2.443010 2.829860 2.428506 1.533272 7 C 2.545492 3.814377 4.193129 3.407219 2.403607 8 O 3.417937 4.575779 4.575779 3.417937 2.368238 9 C 3.407219 4.193129 3.814377 2.545492 1.510594 10 O 4.466981 5.132060 4.519972 3.156203 2.432805 11 O 3.156203 4.519972 5.132060 4.466981 3.567564 12 H 2.215539 2.681642 3.239789 3.240147 2.233796 13 H 3.240147 3.239789 2.681642 2.215539 1.086615 14 C 1.540105 2.344957 2.344957 1.540105 2.386241 15 H 2.221985 3.349547 3.349547 2.221985 2.652371 16 H 2.195256 2.634789 2.634789 2.195256 3.383726 17 H 3.295547 3.273961 2.234632 1.085020 2.230640 18 H 3.358043 2.163930 1.079853 2.308422 3.183109 19 H 2.308422 1.079853 2.163930 3.358043 3.766303 20 H 1.085020 2.234632 3.273961 3.295547 3.402089 6 7 8 9 10 6 C 0.000000 7 C 1.510594 0.000000 8 O 2.368238 1.379477 0.000000 9 C 2.403607 2.279720 1.379476 0.000000 10 O 3.567564 3.395398 2.239329 1.185293 0.000000 11 O 2.432805 1.185293 2.239330 3.395398 4.440814 12 H 1.086615 2.131078 3.117796 3.194528 4.323357 13 H 2.233796 3.194528 3.117796 2.131079 2.767507 14 C 2.386241 2.993302 3.276814 2.993302 3.782259 15 H 2.652371 2.668070 2.684453 2.668070 3.376703 16 H 3.383726 4.007069 4.305528 4.007069 4.670258 17 H 3.402089 4.191685 3.878697 2.785573 2.975030 18 H 3.766303 5.167508 5.464990 4.547222 5.095303 19 H 3.183109 4.547222 5.464990 5.167508 6.140064 20 H 2.230640 2.785573 3.878698 4.191685 5.287902 11 12 13 14 15 11 O 0.000000 12 H 2.767507 0.000000 13 H 4.323357 2.484302 0.000000 14 C 3.782259 3.358533 3.358533 0.000000 15 H 3.376703 3.722354 3.722354 1.091656 0.000000 16 H 4.670258 4.272329 4.272329 1.086823 1.780501 17 H 5.287902 4.223366 2.673124 2.263309 2.695835 18 H 6.140064 4.021357 3.099134 3.353724 4.338979 19 H 5.095303 3.099134 4.021357 3.353724 4.338979 20 H 2.975031 2.673124 4.223366 2.263309 2.695835 16 17 18 19 20 16 H 0.000000 17 H 2.666409 0.000000 18 H 3.504045 2.657340 0.000000 19 H 3.504045 4.293810 2.643270 0.000000 20 H 2.666409 4.303514 4.293810 2.657340 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(CH2O),X(C8H6O2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536997 1.093383 1.125053 2 6 0 -1.889930 1.602150 0.665182 3 6 0 -1.889930 1.602150 -0.665182 4 6 0 -0.536997 1.093383 -1.125053 5 6 0 -0.536997 -0.429493 -0.766636 6 6 0 -0.536997 -0.429493 0.766636 7 6 0 0.768301 -1.091910 1.139860 8 8 0 1.463123 -1.439613 0.000000 9 6 0 0.768301 -1.091910 -1.139860 10 8 0 1.210905 -1.295477 -2.220407 11 8 0 1.210905 -1.295477 2.220407 12 1 0 -1.356338 -0.961752 1.242151 13 1 0 -1.356338 -0.961752 -1.242151 14 6 0 0.358290 1.645327 0.000000 15 1 0 1.373236 1.243335 0.000000 16 1 0 0.395722 2.731505 0.000000 17 1 0 -0.249961 1.295269 -2.151757 18 1 0 -2.719052 1.820572 -1.321635 19 1 0 -2.719052 1.820572 1.321635 20 1 0 -0.249961 1.295269 2.151757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6013879 1.0524626 0.7382868 Standard basis: CC-pVTZ (5D, 7F) There are 290 symmetry adapted cartesian basis functions of A' symmetry. There are 250 symmetry adapted cartesian basis functions of A" symmetry. There are 252 symmetry adapted basis functions of A' symmetry. There are 220 symmetry adapted basis functions of A" symmetry. 472 basis functions, 760 primitive gaussians, 540 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 719.9601922522 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 472 RedAO= T EigKep= 5.66D-05 NBF= 252 220 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 252 220 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. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (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(RM062X) = -573.422615587 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0056 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 472 NBasis= 472 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 472 NOA= 43 NOB= 43 NVA= 429 NVB= 429 **** Warning!!: The largest alpha MO coefficient is 0.15883262D+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= 20 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 6.15D-13 3.33D-08 XBig12= 8.11D+00 6.66D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.15D-13 3.33D-08 XBig12= 8.27D-02 1.17D-01. 3 vectors produced by pass 2 Test12= 6.15D-13 3.33D-08 XBig12= 2.15D-03 1.25D-02. 3 vectors produced by pass 3 Test12= 6.15D-13 3.33D-08 XBig12= 3.39D-05 2.01D-03. 3 vectors produced by pass 4 Test12= 6.15D-13 3.33D-08 XBig12= 4.98D-07 1.78D-04. 3 vectors produced by pass 5 Test12= 6.15D-13 3.33D-08 XBig12= 5.00D-09 1.46D-05. 3 vectors produced by pass 6 Test12= 6.15D-13 3.33D-08 XBig12= 7.74D-11 2.41D-06. 3 vectors produced by pass 7 Test12= 6.15D-13 3.33D-08 XBig12= 1.03D-12 2.50D-07. 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 = 135.5480 Anisotropy = 18.1986 XX= 128.9064 YX= 8.2735 ZX= -10.0135 XY= 3.3942 YY= 141.1235 ZY= -16.5691 XZ= 11.3623 YZ= 1.6746 ZZ= 136.6141 Eigenvalues: 125.2722 133.6914 147.6804 2 C Isotropic = 25.0936 Anisotropy = 200.2889 XX= -80.6789 YX= 70.2179 ZX= 32.7068 XY= 91.6675 YY= 127.4783 ZY= -53.1584 XZ= 1.4530 YZ= -2.4437 ZZ= 28.4815 Eigenvalues: -112.9815 29.6428 158.6196 3 C Isotropic = 25.0936 Anisotropy = 200.2889 XX= -80.6789 YX= 70.2179 ZX= -32.7068 XY= 91.6675 YY= 127.4783 ZY= 53.1584 XZ= -1.4530 YZ= 2.4437 ZZ= 28.4815 Eigenvalues: -112.9815 29.6428 158.6196 4 C Isotropic = 135.5480 Anisotropy = 18.1986 XX= 128.9064 YX= 8.2735 ZX= 10.0135 XY= 3.3942 YY= 141.1235 ZY= 16.5691 XZ= -11.3623 YZ= -1.6746 ZZ= 136.6141 Eigenvalues: 125.2722 133.6914 147.6804 5 C Isotropic = 133.8490 Anisotropy = 37.7032 XX= 134.3098 YX= -19.0170 ZX= -18.4901 XY= -14.3011 YY= 136.2945 ZY= 4.2013 XZ= -15.4003 YZ= 0.3194 ZZ= 130.9427 Eigenvalues: 111.1201 131.4424 158.9845 6 C Isotropic = 133.8490 Anisotropy = 37.7032 XX= 134.3098 YX= -19.0170 ZX= 18.4901 XY= -14.3011 YY= 136.2945 ZY= -4.2013 XZ= 15.4003 YZ= -0.3194 ZZ= 130.9427 Eigenvalues: 111.1201 131.4424 158.9845 7 C Isotropic = -0.5130 Anisotropy = 96.5886 XX= -33.6091 YX= 44.1731 ZX= 69.5033 XY= 41.8939 YY= 37.8782 ZY= -31.2849 XZ= 94.0745 YZ= -46.3969 ZZ= -5.8080 Eigenvalues: -123.4769 58.0585 63.8794 8 O Isotropic = -59.7590 Anisotropy = 242.2531 XX= -54.9924 YX= 54.7005 ZX= 0.0000 XY= 102.1098 YY= 62.5217 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -186.8064 Eigenvalues: -186.8064 -94.2137 101.7430 9 C Isotropic = -0.5130 Anisotropy = 96.5886 XX= -33.6091 YX= 44.1731 ZX= -69.5033 XY= 41.8939 YY= 37.8782 ZY= 31.2849 XZ= -94.0745 YZ= 46.3969 ZZ= -5.8080 Eigenvalues: -123.4769 58.0585 63.8794 10 O Isotropic = -177.0225 Anisotropy = 734.2023 XX= -177.1934 YX= 244.6635 ZX= -36.8062 XY= 244.2015 YY= 190.3170 ZY= 23.7399 XZ= 26.0854 YZ= 0.6417 ZZ= -544.1910 Eigenvalues: -544.7029 -298.8103 312.4457 11 O Isotropic = -177.0225 Anisotropy = 734.2023 XX= -177.1934 YX= 244.6635 ZX= 36.8062 XY= 244.2015 YY= 190.3170 ZY= -23.7399 XZ= -26.0854 YZ= -0.6417 ZZ= -544.1910 Eigenvalues: -544.7029 -298.8103 312.4457 12 H Isotropic = 29.1917 Anisotropy = 8.6480 XX= 29.3819 YX= 4.0809 ZX= -4.4322 XY= 2.6716 YY= 29.9072 ZY= -3.1599 XZ= -0.2673 YZ= -2.2577 ZZ= 28.2859 Eigenvalues: 26.1956 26.4224 34.9570 13 H Isotropic = 29.1917 Anisotropy = 8.6480 XX= 29.3819 YX= 4.0809 ZX= 4.4322 XY= 2.6716 YY= 29.9072 ZY= 3.1599 XZ= 0.2673 YZ= 2.2577 ZZ= 28.2859 Eigenvalues: 26.1956 26.4224 34.9570 14 C Isotropic = 139.1369 Anisotropy = 33.1330 XX= 161.1231 YX= 0.7876 ZX= 0.0000 XY= 3.6637 YY= 112.9031 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 143.3845 Eigenvalues: 112.8006 143.3845 161.2256 15 H Isotropic = 30.4334 Anisotropy = 9.4317 XX= 36.6605 YX= 0.6076 ZX= 0.0000 XY= 0.7536 YY= 29.0881 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 25.5515 Eigenvalues: 25.5515 29.0274 36.7212 16 H Isotropic = 30.2670 Anisotropy = 10.5831 XX= 28.0965 YX= 3.1041 ZX= 0.0000 XY= 4.7732 YY= 35.6410 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 27.0637 Eigenvalues: 26.4151 27.0637 37.3224 17 H Isotropic = 28.4638 Anisotropy = 9.3406 XX= 24.8331 YX= -0.6212 ZX= -0.9052 XY= -1.0174 YY= 26.3714 ZY= -2.3879 XZ= -0.6041 YZ= -1.5751 ZZ= 34.1869 Eigenvalues: 24.2359 26.4647 34.6909 18 H Isotropic = 24.6825 Anisotropy = 2.7066 XX= 23.8705 YX= -1.3493 ZX= -1.8144 XY= 1.5046 YY= 24.1951 ZY= 2.2175 XZ= 0.5369 YZ= -0.3916 ZZ= 25.9819 Eigenvalues: 23.4668 24.0937 26.4869 19 H Isotropic = 24.6825 Anisotropy = 2.7066 XX= 23.8705 YX= -1.3493 ZX= 1.8144 XY= 1.5046 YY= 24.1951 ZY= -2.2175 XZ= -0.5369 YZ= 0.3916 ZZ= 25.9819 Eigenvalues: 23.4668 24.0937 26.4869 20 H Isotropic = 28.4638 Anisotropy = 9.3406 XX= 24.8331 YX= -0.6212 ZX= 0.9052 XY= -1.0174 YY= 26.3714 ZY= 2.3879 XZ= 0.6041 YZ= 1.5751 ZZ= 34.1869 Eigenvalues: 24.2359 26.4647 34.6909 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (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 -- -19.70371 -19.64100 -19.64100 -10.69643 -10.69640 Alpha occ. eigenvalues -- -10.58660 -10.58622 -10.58036 -10.58034 -10.56254 Alpha occ. eigenvalues -- -10.56166 -10.56050 -1.28176 -1.21150 -1.16784 Alpha occ. eigenvalues -- -1.03271 -0.90793 -0.86128 -0.82989 -0.78065 Alpha occ. eigenvalues -- -0.72059 -0.70343 -0.64899 -0.62779 -0.62679 Alpha occ. eigenvalues -- -0.61025 -0.58149 -0.56738 -0.55026 -0.52452 Alpha occ. eigenvalues -- -0.51311 -0.50359 -0.49205 -0.46089 -0.45009 Alpha occ. eigenvalues -- -0.44586 -0.43376 -0.41909 -0.41666 -0.40891 Alpha occ. eigenvalues -- -0.38628 -0.35856 -0.32912 Alpha virt. eigenvalues -- 0.00572 0.02400 0.02605 0.05798 0.08322 Alpha virt. eigenvalues -- 0.09065 0.09122 0.11393 0.11680 0.12198 Alpha virt. eigenvalues -- 0.12516 0.16882 0.17487 0.17988 0.18540 Alpha virt. eigenvalues -- 0.19943 0.20974 0.21380 0.23670 0.25929 Alpha virt. eigenvalues -- 0.27939 0.28587 0.29165 0.30198 0.30268 Alpha virt. eigenvalues -- 0.32163 0.32310 0.33203 0.34651 0.36295 Alpha virt. eigenvalues -- 0.36476 0.37794 0.39253 0.40027 0.40602 Alpha virt. eigenvalues -- 0.42467 0.42857 0.43975 0.44244 0.44880 Alpha virt. eigenvalues -- 0.44984 0.45941 0.46874 0.47511 0.47622 Alpha virt. eigenvalues -- 0.47987 0.49182 0.49544 0.50459 0.51642 Alpha virt. eigenvalues -- 0.52149 0.53706 0.54686 0.55349 0.56562 Alpha virt. eigenvalues -- 0.57505 0.58556 0.59022 0.60586 0.64328 Alpha virt. eigenvalues -- 0.64821 0.65767 0.66180 0.69323 0.70272 Alpha virt. eigenvalues -- 0.71346 0.72102 0.73635 0.73805 0.77816 Alpha virt. eigenvalues -- 0.78899 0.81724 0.82478 0.82924 0.85254 Alpha virt. eigenvalues -- 0.85482 0.88836 0.88880 0.90284 0.92348 Alpha virt. eigenvalues -- 0.93190 0.94300 0.94744 0.95865 0.96705 Alpha virt. eigenvalues -- 1.00720 1.01194 1.02354 1.02800 1.03355 Alpha virt. eigenvalues -- 1.05374 1.05729 1.07267 1.07763 1.09337 Alpha virt. eigenvalues -- 1.10040 1.11152 1.12159 1.14945 1.15192 Alpha virt. eigenvalues -- 1.15693 1.16647 1.17213 1.18841 1.20115 Alpha virt. eigenvalues -- 1.20842 1.21540 1.21971 1.22333 1.23737 Alpha virt. eigenvalues -- 1.24599 1.25656 1.28496 1.28687 1.31300 Alpha virt. eigenvalues -- 1.31570 1.32603 1.33113 1.36207 1.37103 Alpha virt. eigenvalues -- 1.38607 1.39886 1.40082 1.42862 1.43245 Alpha virt. eigenvalues -- 1.43782 1.45401 1.45778 1.46824 1.49759 Alpha virt. eigenvalues -- 1.51751 1.52961 1.52992 1.54617 1.55916 Alpha virt. eigenvalues -- 1.56766 1.59317 1.62689 1.63495 1.63546 Alpha virt. eigenvalues -- 1.65107 1.67083 1.67959 1.70511 1.74704 Alpha virt. eigenvalues -- 1.75536 1.77515 1.77523 1.81683 1.86925 Alpha virt. eigenvalues -- 1.87103 1.87644 1.90850 1.96778 2.02829 Alpha virt. eigenvalues -- 2.04315 2.10918 2.12783 2.13887 2.14033 Alpha virt. eigenvalues -- 2.17249 2.19254 2.20808 2.21453 2.24499 Alpha virt. eigenvalues -- 2.25671 2.27118 2.29570 2.31356 2.35133 Alpha virt. eigenvalues -- 2.35814 2.36306 2.37607 2.41032 2.43953 Alpha virt. eigenvalues -- 2.44115 2.44913 2.48036 2.49150 2.50533 Alpha virt. eigenvalues -- 2.50985 2.51610 2.54198 2.55688 2.56868 Alpha virt. eigenvalues -- 2.56972 2.58291 2.58996 2.60245 2.62940 Alpha virt. eigenvalues -- 2.63559 2.65387 2.65754 2.68687 2.69391 Alpha virt. eigenvalues -- 2.70722 2.72758 2.74103 2.74857 2.78069 Alpha virt. eigenvalues -- 2.78949 2.80224 2.80868 2.82252 2.83106 Alpha virt. eigenvalues -- 2.84379 2.85115 2.86935 2.91123 2.91289 Alpha virt. eigenvalues -- 2.92186 2.94611 2.95296 2.95591 2.97321 Alpha virt. eigenvalues -- 2.97796 2.99613 3.00314 3.03213 3.03386 Alpha virt. eigenvalues -- 3.04601 3.06310 3.06493 3.08547 3.09884 Alpha virt. eigenvalues -- 3.11351 3.11642 3.13816 3.15261 3.16567 Alpha virt. eigenvalues -- 3.17616 3.19306 3.19812 3.20699 3.20901 Alpha virt. eigenvalues -- 3.22195 3.23924 3.24065 3.24356 3.25665 Alpha virt. eigenvalues -- 3.26156 3.27712 3.30276 3.30990 3.31848 Alpha virt. eigenvalues -- 3.32378 3.33513 3.34943 3.36396 3.37216 Alpha virt. eigenvalues -- 3.37422 3.39828 3.41074 3.41984 3.43082 Alpha virt. eigenvalues -- 3.45889 3.46999 3.47166 3.49488 3.51879 Alpha virt. eigenvalues -- 3.52371 3.53049 3.54438 3.56770 3.56925 Alpha virt. eigenvalues -- 3.58195 3.59601 3.61990 3.62563 3.62596 Alpha virt. eigenvalues -- 3.65191 3.65986 3.67368 3.68306 3.69343 Alpha virt. eigenvalues -- 3.69472 3.73630 3.74547 3.76233 3.77677 Alpha virt. eigenvalues -- 3.81099 3.81232 3.81823 3.83935 3.84647 Alpha virt. eigenvalues -- 3.85984 3.87062 3.90068 3.90090 3.91504 Alpha virt. eigenvalues -- 3.92510 3.92715 3.95297 3.95726 4.00275 Alpha virt. eigenvalues -- 4.00704 4.01120 4.03635 4.05359 4.06643 Alpha virt. eigenvalues -- 4.06874 4.09075 4.09164 4.10843 4.11191 Alpha virt. eigenvalues -- 4.13402 4.13462 4.15492 4.16270 4.18027 Alpha virt. eigenvalues -- 4.18729 4.19077 4.20200 4.21474 4.24945 Alpha virt. eigenvalues -- 4.25374 4.26863 4.27677 4.29218 4.31142 Alpha virt. eigenvalues -- 4.32402 4.34185 4.35362 4.36611 4.38848 Alpha virt. eigenvalues -- 4.40950 4.42635 4.44171 4.47334 4.50097 Alpha virt. eigenvalues -- 4.51027 4.53036 4.54007 4.56172 4.58488 Alpha virt. eigenvalues -- 4.59302 4.61682 4.63210 4.68956 4.69237 Alpha virt. eigenvalues -- 4.70377 4.74644 4.76465 4.77316 4.78202 Alpha virt. eigenvalues -- 4.83302 4.83734 4.85822 4.89833 4.90069 Alpha virt. eigenvalues -- 4.92834 4.92934 4.98637 4.99937 5.02238 Alpha virt. eigenvalues -- 5.03503 5.04097 5.04280 5.06844 5.10024 Alpha virt. eigenvalues -- 5.10320 5.14584 5.17016 5.17819 5.19717 Alpha virt. eigenvalues -- 5.19856 5.20955 5.22649 5.22923 5.24635 Alpha virt. eigenvalues -- 5.26844 5.31680 5.32624 5.34823 5.40806 Alpha virt. eigenvalues -- 5.44192 5.45535 5.46991 5.47644 5.51721 Alpha virt. eigenvalues -- 5.52346 5.59550 5.61797 5.65029 5.66323 Alpha virt. eigenvalues -- 5.70425 5.75439 5.80753 5.82191 5.93735 Alpha virt. eigenvalues -- 5.93797 5.97507 6.00217 6.00503 6.16825 Alpha virt. eigenvalues -- 6.21582 6.22108 6.27575 6.30118 6.38579 Alpha virt. eigenvalues -- 6.38609 6.41983 6.43679 6.53161 6.66738 Alpha virt. eigenvalues -- 6.69451 6.75914 6.82070 6.82925 6.86347 Alpha virt. eigenvalues -- 6.91108 7.01545 7.01870 7.09078 7.12146 Alpha virt. eigenvalues -- 7.21514 7.35617 9.14479 10.20767 10.66384 Alpha virt. eigenvalues -- 11.37458 11.72585 12.08049 12.35200 12.84129 Alpha virt. eigenvalues -- 12.92847 13.57530 13.86001 14.03228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.152604 0.315529 -0.100531 -0.125030 -0.034780 0.264526 2 C 0.315529 5.163141 0.601216 -0.100531 -0.001054 -0.062486 3 C -0.100531 0.601216 5.163141 0.315529 -0.062486 -0.001054 4 C -0.125030 -0.100531 0.315529 5.152604 0.264526 -0.034780 5 C -0.034780 -0.001054 -0.062486 0.264526 5.608770 0.169362 6 C 0.264526 -0.062486 -0.001054 -0.034780 0.169362 5.608770 7 C -0.018438 0.001198 0.000591 0.004874 -0.051360 0.246133 8 O 0.002290 -0.000824 -0.000824 0.002290 -0.117308 -0.117308 9 C 0.004874 0.000591 0.001198 -0.018438 0.246133 -0.051360 10 O -0.000198 -0.000089 0.000036 0.003460 -0.098793 0.004906 11 O 0.003460 0.000036 -0.000089 -0.000198 0.004906 -0.098793 12 H -0.023345 -0.005351 -0.001142 0.003483 -0.023297 0.373894 13 H 0.003483 -0.001142 -0.005351 -0.023345 0.373894 -0.023297 14 C 0.314086 -0.065343 -0.065343 0.314086 -0.067044 -0.067044 15 H -0.044084 0.008168 0.008168 -0.044084 -0.001692 -0.001692 16 H -0.033592 0.000333 0.000333 -0.033592 0.008692 0.008692 17 H 0.010136 0.001517 -0.021396 0.394837 -0.039772 0.006253 18 H 0.008397 -0.047671 0.403881 -0.037639 0.002824 -0.000312 19 H -0.037639 0.403881 -0.047671 0.008397 -0.000312 0.002824 20 H 0.394837 -0.021396 0.001517 0.010136 0.006253 -0.039772 7 8 9 10 11 12 1 C -0.018438 0.002290 0.004874 -0.000198 0.003460 -0.023345 2 C 0.001198 -0.000824 0.000591 -0.000089 0.000036 -0.005351 3 C 0.000591 -0.000824 0.001198 0.000036 -0.000089 -0.001142 4 C 0.004874 0.002290 -0.018438 0.003460 -0.000198 0.003483 5 C -0.051360 -0.117308 0.246133 -0.098793 0.004906 -0.023297 6 C 0.246133 -0.117308 -0.051360 0.004906 -0.098793 0.373894 7 C 4.421310 0.364098 -0.043782 0.001748 0.787150 -0.013545 8 O 0.364098 7.840339 0.364098 -0.093477 -0.093477 0.001858 9 C -0.043782 0.364098 4.421310 0.787150 0.001748 0.004070 10 O 0.001748 -0.093477 0.787150 7.673321 -0.000088 -0.000063 11 O 0.787150 -0.093477 0.001748 -0.000088 7.673321 -0.000809 12 H -0.013545 0.001858 0.004070 -0.000063 -0.000809 0.483249 13 H 0.004070 0.001858 -0.013545 -0.000809 -0.000063 -0.004233 14 C -0.000442 0.003152 -0.000442 -0.000940 -0.000940 0.007162 15 H 0.002927 0.000592 0.002927 -0.000309 -0.000309 -0.000096 16 H -0.000295 0.000167 -0.000295 -0.000039 -0.000039 -0.000206 17 H -0.000099 0.000640 0.000056 0.006961 0.000013 -0.000261 18 H 0.000062 0.000003 -0.000109 0.000021 0.000000 -0.000164 19 H -0.000109 0.000003 0.000062 0.000000 0.000021 0.001319 20 H 0.000056 0.000640 -0.000099 0.000013 0.006961 0.000466 13 14 15 16 17 18 1 C 0.003483 0.314086 -0.044084 -0.033592 0.010136 0.008397 2 C -0.001142 -0.065343 0.008168 0.000333 0.001517 -0.047671 3 C -0.005351 -0.065343 0.008168 0.000333 -0.021396 0.403881 4 C -0.023345 0.314086 -0.044084 -0.033592 0.394837 -0.037639 5 C 0.373894 -0.067044 -0.001692 0.008692 -0.039772 0.002824 6 C -0.023297 -0.067044 -0.001692 0.008692 0.006253 -0.000312 7 C 0.004070 -0.000442 0.002927 -0.000295 -0.000099 0.000062 8 O 0.001858 0.003152 0.000592 0.000167 0.000640 0.000003 9 C -0.013545 -0.000442 0.002927 -0.000295 0.000056 -0.000109 10 O -0.000809 -0.000940 -0.000309 -0.000039 0.006961 0.000021 11 O -0.000063 -0.000940 -0.000309 -0.000039 0.000013 0.000000 12 H -0.004233 0.007162 -0.000096 -0.000206 -0.000261 -0.000164 13 H 0.483249 0.007162 -0.000096 -0.000206 0.000466 0.001319 14 C 0.007162 5.155594 0.435469 0.403156 -0.029358 0.004879 15 H -0.000096 0.435469 0.498590 -0.024342 -0.001599 -0.000123 16 H -0.000206 0.403156 -0.024342 0.525726 -0.002657 -0.000110 17 H 0.000466 -0.029358 -0.001599 -0.002657 0.517643 -0.000852 18 H 0.001319 0.004879 -0.000123 -0.000110 -0.000852 0.518394 19 H -0.000164 0.004879 -0.000123 -0.000110 -0.000200 -0.004512 20 H -0.000261 -0.029358 -0.001599 -0.002657 -0.000043 -0.000200 19 20 1 C -0.037639 0.394837 2 C 0.403881 -0.021396 3 C -0.047671 0.001517 4 C 0.008397 0.010136 5 C -0.000312 0.006253 6 C 0.002824 -0.039772 7 C -0.000109 0.000056 8 O 0.000003 0.000640 9 C 0.000062 -0.000099 10 O 0.000000 0.000013 11 O 0.000021 0.006961 12 H 0.001319 0.000466 13 H -0.000164 -0.000261 14 C 0.004879 -0.029358 15 H -0.000123 -0.001599 16 H -0.000110 -0.002657 17 H -0.000200 -0.000043 18 H -0.004512 -0.000200 19 H 0.518394 -0.000852 20 H -0.000852 0.517643 Mulliken charges: 1 1 C -0.056584 2 C -0.189723 3 C -0.189723 4 C -0.056584 5 C -0.187461 6 C -0.187461 7 C 0.293853 8 O -0.158809 9 C 0.293853 10 O -0.282812 11 O -0.282812 12 H 0.197011 13 H 0.197011 14 C -0.323368 15 H 0.163306 16 H 0.151040 17 H 0.157717 18 H 0.151913 19 H 0.151913 20 H 0.157717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.101133 2 C -0.037810 3 C -0.037810 4 C 0.101133 5 C 0.009550 6 C 0.009550 7 C 0.293853 8 O -0.158809 9 C 0.293853 10 O -0.282812 11 O -0.282812 14 C -0.009022 Electronic spatial extent (au): = 1586.5180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0992 Y= 2.6456 Z= 0.0000 Tot= 4.8788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.4960 YY= -69.8774 ZZ= -77.5169 XY= 5.6504 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1341 YY= 2.7527 ZZ= -4.8868 XY= 5.6504 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9474 YYY= -15.1886 ZZZ= 0.0000 XYY= -3.4858 XXY= 7.7705 XXZ= 0.0000 XZZ= -19.0986 YZZ= 17.5189 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -608.6434 YYYY= -747.0468 ZZZZ= -750.6221 XXXY= 216.4498 XXXZ= 0.0000 YYYX= 240.0901 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -232.1857 XXZZ= -225.3892 YYZZ= -250.0913 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 91.5867 N-N= 7.199601922522D+02 E-N=-2.777610238741D+03 KE= 5.702317889688D+02 Symmetry A' KE= 3.409570971592D+02 Symmetry A" KE= 2.292746918096D+02 1\1\GINC-COMPUTE-0-10\SP\RM062X\CC-pVTZ\C9H8O3\ZDANOVSKAIA\27-May-2016 \0\\#N M062X/cc-pVTZ NMR Geom=Connectivity\\8. Exo Diels-Alder Product NMR (C9H8O3)\\0,1\C\C,1,1.5168233\C,2,1.330364,1,107.64872\C,3,1.5168 233,2,107.64872,1,0.,0\C,4,1.5644861,3,104.89437,2,70.525312,0\C,1,1.5 644861,2,104.89437,3,-70.525312,0\C,6,1.5105943,1,111.73095,2,178.8966 1,0\O,7,1.3794765,6,109.97481,1,-110.6699,0\C,5,1.5105943,6,104.30425, 1,116.90704,0\O,9,1.185293,5,128.55119,6,-178.83978,0\O,7,1.185293,6,1 28.55119,1,67.976465,0\H,6,1.0866154,1,112.12007,2,-58.154397,0\H,5,1. 0866154,6,115.95156,1,-123.00845,0\C,4,1.5401052,5,100.45676,6,36.2374 37,0\H,14,1.091656,4,114.11042,5,61.188071,0\H,14,1.0868227,4,112.2215 4,5,-173.32738,0\H,4,1.0850199,5,113.44696,6,163.24058,0\H,3,1.0798528 ,2,127.43851,1,174.14992,0\H,2,1.0798528,3,127.43851,4,-174.14992,0\H, 1,1.0850199,2,117.41527,3,162.47702,0\\Version=EM64L-G09RevD.01\State= 1-A'\HF=-573.4226156\RMSD=8.126e-09\Dipole=-0.5687361,-0.406599,1.7876 082\Quadrupole=-3.4026319,4.757681,-1.355049,-0.9121225,-0.7248159,2.8 669154\PG=CS [SG(C1H2O1),X(C8H6O2)]\\@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 1 hours 16 minutes 35.9 seconds. File lengths (MBytes): RWF= 135 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Fri May 27 13:26:38 2016.