Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567502/Gau-30064.inp" -scrdir="/scratch/webmo-5066/567502/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30065. 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. Endo 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 H 6 B6 1 A5 2 D4 0 C 6 B7 1 A6 2 D5 0 O 8 B8 6 A7 1 D6 0 C 5 B9 6 A8 1 D7 0 O 10 B10 5 A9 6 D8 0 O 8 B11 6 A10 1 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 1.51621 B2 1.33146 B3 1.51621 B4 1.56747 B5 1.56747 B6 1.08783 B7 1.50819 B8 1.37895 B9 1.50819 B10 1.18555 B11 1.18555 B12 1.08783 B13 1.54 B14 1.09081 B15 1.08787 B16 1.08439 B17 1.07983 B18 1.07983 B19 1.08439 A1 107.67102 A2 107.67102 A3 106.49075 A4 106.49075 A5 110.9956 A6 113.81958 A7 109.63234 A8 104.45148 A9 128.80943 A10 128.80943 A11 114.71428 A12 99.03841 A13 113.39591 A14 112.46371 A15 113.64877 A16 127.34367 A17 127.34367 A18 116.72189 D1 0. D2 69.76335 D3 -69.76335 D4 -169.85757 D5 -45.89519 D6 111.998 D7 -119.30076 D8 178.96605 D9 -67.05071 D10 120.92903 D11 37.03315 D12 58.39951 D13 -175.53064 D14 163.36886 D15 173.12963 D16 -173.12963 D17 162.1108 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 1.516209 3 6 0 1.268639 0.000000 1.920376 4 6 0 2.145700 0.000000 0.683584 5 6 0 1.979004 1.410218 0.019908 6 6 0 0.519884 1.410218 -0.444944 7 1 0 0.383192 1.556475 -1.514196 8 6 0 -0.113392 2.556649 0.302909 9 8 0 0.829913 3.164417 1.104346 10 6 0 2.062975 2.556649 0.996263 11 8 0 2.995962 2.930175 1.625182 12 8 0 -1.238244 2.930175 0.276234 13 1 0 2.709021 1.556475 -0.773225 14 6 0 1.270325 -0.824950 -0.278063 15 1 0 1.601084 -0.774250 -1.316278 16 1 0 1.170042 -1.861446 0.036716 17 1 0 3.179641 -0.297525 0.819028 18 1 0 1.634032 0.102694 2.931308 19 1 0 -0.882835 0.102694 2.129475 20 1 0 -0.921748 -0.297525 -0.487607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516209 0.000000 3 C 2.301584 1.331464 0.000000 4 C 2.251958 2.301584 1.516209 0.000000 5 C 2.430137 2.853785 2.470853 1.567472 0.000000 6 C 1.567472 2.470853 2.853785 2.430137 1.531378 7 H 2.205049 3.428236 3.873360 3.218585 2.218441 8 C 2.577027 2.832209 3.326059 3.432909 2.402605 9 O 3.452806 3.297260 3.297260 3.452806 2.360854 10 C 3.432909 3.326058 2.832209 2.577027 1.508186 11 O 4.494767 4.192087 3.414193 3.193036 2.433388 12 O 3.193036 3.414193 4.192087 4.494767 3.567443 13 H 3.218585 3.873360 3.428236 2.205049 1.087831 14 C 1.539996 2.348122 2.348122 1.539996 2.363681 15 H 2.212582 3.344535 3.344535 2.212583 2.588459 16 H 2.198938 2.650071 2.650071 2.198938 3.370236 17 H 3.296884 3.268746 2.225627 1.084390 2.235287 18 H 3.357554 2.164050 1.079833 2.307512 3.210120 19 H 2.307512 1.079833 2.164050 3.357554 3.788142 20 H 1.084390 2.225628 3.268746 3.296884 3.404162 6 7 8 9 10 6 C 0.000000 7 H 1.087831 0.000000 8 C 1.508186 2.132794 0.000000 9 O 2.360854 3.105125 1.378952 0.000000 10 C 2.402605 3.181890 2.284144 1.378952 0.000000 11 O 3.567443 4.309213 3.399413 2.240069 1.185548 12 O 2.433388 2.778803 1.185548 2.240069 3.399413 13 H 2.218441 2.441008 3.181890 3.105125 2.132795 14 C 2.363681 2.825989 3.699650 4.245005 3.699650 15 H 2.588459 2.637179 4.081186 4.686921 4.081186 16 H 3.370236 3.834925 4.608430 5.149254 4.608430 17 H 3.404162 4.086732 4.388251 4.193766 3.069961 18 H 3.788142 4.841547 3.997983 3.654934 3.154407 19 H 3.210120 4.122214 3.154407 3.654934 3.997982 20 H 2.235287 2.488788 3.069961 4.193765 4.388251 11 12 13 14 15 11 O 0.000000 12 O 4.443890 0.000000 13 H 2.778803 4.309213 0.000000 14 C 4.549849 4.549849 2.825989 0.000000 15 H 4.931596 4.931596 2.637179 1.090809 0.000000 16 H 5.368132 5.368132 3.834925 1.087873 1.788403 17 H 3.331916 5.498216 2.488788 2.264348 2.697896 18 H 3.399333 4.826389 4.122213 3.360486 4.337292 19 H 4.826389 3.399333 4.841547 3.360486 4.337292 20 H 5.498216 3.331916 4.086732 2.264348 2.697896 16 17 18 19 20 16 H 0.000000 17 H 2.663898 0.000000 18 H 3.528710 2.647793 0.000000 19 H 3.528710 4.287326 2.641506 0.000000 20 H 2.663897 4.304496 4.287326 2.647793 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 0.010605 -1.370224 -1.125979 2 6 0 -1.400881 -1.062379 -0.665732 3 6 0 -1.400881 -1.062379 0.665732 4 6 0 0.010605 -1.370224 1.125979 5 6 0 0.879508 -0.116363 0.765689 6 6 0 0.879508 -0.116363 -0.765689 7 1 0 1.865534 -0.181720 -1.220504 8 6 0 0.239786 1.196541 -1.142072 9 8 0 -0.097023 1.892054 0.000000 10 6 0 0.239786 1.196541 1.142072 11 8 0 0.010605 1.628832 2.221945 12 8 0 0.010605 1.628832 -2.221945 13 1 0 1.865534 -0.181720 1.220504 14 6 0 0.470426 -2.314853 0.000000 15 1 0 1.545833 -2.497508 0.000000 16 1 0 -0.073221 -3.257145 0.000000 17 1 0 0.127763 -1.700295 2.152248 18 1 0 -2.211738 -0.780423 1.320753 19 1 0 -2.211738 -0.780423 -1.320753 20 1 0 0.127763 -1.700295 -2.152248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4553367 1.1868747 0.8436947 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 727.5894499081 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= 4.30D-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) = -573.421619442 A.U. after 14 cycles NFock= 14 Conv=0.82D-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 0.17352115D+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= 8.37D+00 7.71D-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= 9.24D-02 1.39D-01. 3 vectors produced by pass 2 Test12= 6.15D-13 3.33D-08 XBig12= 2.73D-03 1.52D-02. 3 vectors produced by pass 3 Test12= 6.15D-13 3.33D-08 XBig12= 4.28D-05 1.63D-03. 3 vectors produced by pass 4 Test12= 6.15D-13 3.33D-08 XBig12= 6.55D-07 1.73D-04. 3 vectors produced by pass 5 Test12= 6.15D-13 3.33D-08 XBig12= 6.93D-09 1.77D-05. 3 vectors produced by pass 6 Test12= 6.15D-13 3.33D-08 XBig12= 9.07D-11 2.30D-06. 3 vectors produced by pass 7 Test12= 6.15D-13 3.33D-08 XBig12= 1.35D-12 2.05D-07. 1 vectors produced by pass 8 Test12= 6.15D-13 3.33D-08 XBig12= 1.44D-14 3.49D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 25 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 136.3247 Anisotropy = 27.4678 XX= 125.6673 YX= 2.0717 ZX= 1.5382 XY= -2.4216 YY= 147.1644 ZY= -24.9439 XZ= 0.2988 YZ= 1.4642 ZZ= 136.1425 Eigenvalues: 125.5070 128.8305 154.6366 2 C Isotropic = 27.8809 Anisotropy = 202.9519 XX= -91.7093 YX= 74.6749 ZX= -50.0924 XY= 46.0742 YY= 143.5359 ZY= -39.5696 XZ= -0.1015 YZ= -1.0400 ZZ= 31.8161 Eigenvalues: -109.0814 29.5419 163.1821 3 C Isotropic = 27.8809 Anisotropy = 202.9519 XX= -91.7093 YX= 74.6749 ZX= 50.0924 XY= 46.0742 YY= 143.5359 ZY= 39.5696 XZ= 0.1015 YZ= 1.0400 ZZ= 31.8161 Eigenvalues: -109.0814 29.5419 163.1821 4 C Isotropic = 136.3247 Anisotropy = 27.4678 XX= 125.6673 YX= 2.0717 ZX= -1.5382 XY= -2.4216 YY= 147.1644 ZY= 24.9439 XZ= -0.2988 YZ= -1.4642 ZZ= 136.1425 Eigenvalues: 125.5070 128.8305 154.6366 5 C Isotropic = 136.4452 Anisotropy = 44.4583 XX= 113.0244 YX= -1.1743 ZX= -10.9879 XY= -7.8601 YY= 162.4198 ZY= 10.7127 XZ= -11.3504 YZ= 7.1716 ZZ= 133.8914 Eigenvalues: 108.1670 135.0845 166.0841 6 C Isotropic = 136.4452 Anisotropy = 44.4583 XX= 113.0244 YX= -1.1743 ZX= 10.9879 XY= -7.8601 YY= 162.4198 ZY= -10.7127 XZ= 11.3504 YZ= -7.1716 ZZ= 133.8914 Eigenvalues: 108.1670 135.0845 166.0841 7 H Isotropic = 28.5573 Anisotropy = 7.8037 XX= 31.8418 YX= 0.9791 ZX= -4.4166 XY= 0.8170 YY= 25.5567 ZY= 0.0814 XZ= -1.7072 YZ= -1.5297 ZZ= 28.2734 Eigenvalues: 25.3705 26.5416 33.7598 8 C Isotropic = 0.2395 Anisotropy = 97.9332 XX= 34.7151 YX= 46.2388 ZX= 35.1590 XY= 46.6508 YY= -28.9395 ZY= -70.2682 XZ= 45.7074 YZ= -93.0359 ZZ= -5.0572 Eigenvalues: -123.4877 58.6778 65.5282 9 O Isotropic = -57.2516 Anisotropy = 261.0796 XX= 72.6917 YX= 68.1587 ZX= 0.0000 XY= 100.6286 YY= -44.6660 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= -199.7806 Eigenvalues: -199.7806 -88.7757 116.8015 10 C Isotropic = 0.2395 Anisotropy = 97.9332 XX= 34.7151 YX= 46.2388 ZX= -35.1590 XY= 46.6508 YY= -28.9395 ZY= 70.2682 XZ= -45.7074 YZ= 93.0359 ZZ= -5.0572 Eigenvalues: -123.4877 58.6778 65.5282 11 O Isotropic = -173.1643 Anisotropy = 729.8486 XX= 193.7987 YX= 240.2275 ZX= -16.4256 XY= 243.0941 YY= -175.2376 ZY= 49.7522 XZ= 16.4231 YZ= -14.9047 ZZ= -538.0539 Eigenvalues: -539.1222 -293.7721 313.4015 12 O Isotropic = -173.1643 Anisotropy = 729.8486 XX= 193.7987 YX= 240.2275 ZX= 16.4256 XY= 243.0941 YY= -175.2376 ZY= -49.7522 XZ= -16.4231 YZ= 14.9047 ZZ= -538.0539 Eigenvalues: -539.1222 -293.7721 313.4015 13 H Isotropic = 28.5573 Anisotropy = 7.8037 XX= 31.8418 YX= 0.9791 ZX= 4.4166 XY= 0.8170 YY= 25.5567 ZY= -0.0814 XZ= 1.7072 YZ= 1.5297 ZZ= 28.2734 Eigenvalues: 25.3705 26.5416 33.7598 14 C Isotropic = 131.5761 Anisotropy = 29.7397 XX= 127.1074 YX= -20.9156 ZX= 0.0000 XY= -22.2237 YY= 132.2526 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 135.3682 Eigenvalues: 107.9574 135.3682 151.4026 15 H Isotropic = 30.4563 Anisotropy = 11.1271 XX= 32.9656 YX= -4.8321 ZX= 0.0000 XY= -6.0837 YY= 31.8059 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.5973 Eigenvalues: 26.5973 26.8972 37.8743 16 H Isotropic = 30.1668 Anisotropy = 11.3719 XX= 25.6773 YX= 1.6888 ZX= 0.0000 XY= 0.3449 YY= 37.6624 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 27.1607 Eigenvalues: 25.5916 27.1607 37.7481 17 H Isotropic = 28.3961 Anisotropy = 9.5531 XX= 24.9597 YX= 0.3398 ZX= 0.2108 XY= 0.6866 YY= 26.3182 ZY= -3.2875 XZ= 0.2751 YZ= -2.0831 ZZ= 33.9106 Eigenvalues: 24.5950 25.8286 34.7649 18 H Isotropic = 24.7474 Anisotropy = 2.4663 XX= 23.8166 YX= 2.7012 ZX= 2.5062 XY= -1.2171 YY= 24.6882 ZY= 1.5062 XZ= -1.2803 YZ= -0.1191 ZZ= 25.7374 Eigenvalues: 23.3733 24.4773 26.3916 19 H Isotropic = 24.7474 Anisotropy = 2.4663 XX= 23.8166 YX= 2.7012 ZX= -2.5062 XY= -1.2171 YY= 24.6882 ZY= -1.5062 XZ= 1.2803 YZ= 0.1191 ZZ= 25.7374 Eigenvalues: 23.3733 24.4773 26.3916 20 H Isotropic = 28.3961 Anisotropy = 9.5531 XX= 24.9597 YX= 0.3398 ZX= -0.2108 XY= 0.6866 YY= 26.3182 ZY= 3.2875 XZ= -0.2751 YZ= 2.0831 ZZ= 33.9106 Eigenvalues: 24.5950 25.8286 34.7649 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 -- -19.70038 -19.63800 -19.63800 -10.69423 -10.69421 Alpha occ. eigenvalues -- -10.58576 -10.58538 -10.58045 -10.58043 -10.56461 Alpha occ. eigenvalues -- -10.55971 -10.55856 -1.27840 -1.20853 -1.16484 Alpha occ. eigenvalues -- -1.03213 -0.90491 -0.86056 -0.83476 -0.77767 Alpha occ. eigenvalues -- -0.71908 -0.69086 -0.66073 -0.63234 -0.63174 Alpha occ. eigenvalues -- -0.60003 -0.57904 -0.55805 -0.54313 -0.52305 Alpha occ. eigenvalues -- -0.50700 -0.49980 -0.49927 -0.46573 -0.45810 Alpha occ. eigenvalues -- -0.44113 -0.43043 -0.42615 -0.40765 -0.40161 Alpha occ. eigenvalues -- -0.38020 -0.35917 -0.33062 Alpha virt. eigenvalues -- 0.00775 0.02377 0.02690 0.05424 0.08435 Alpha virt. eigenvalues -- 0.08859 0.09695 0.11599 0.11802 0.12259 Alpha virt. eigenvalues -- 0.13718 0.15484 0.15684 0.17759 0.19747 Alpha virt. eigenvalues -- 0.20507 0.20850 0.23883 0.24193 0.24476 Alpha virt. eigenvalues -- 0.26214 0.26496 0.28794 0.31093 0.31283 Alpha virt. eigenvalues -- 0.32508 0.32879 0.33354 0.34718 0.36484 Alpha virt. eigenvalues -- 0.38192 0.38264 0.39620 0.40476 0.41231 Alpha virt. eigenvalues -- 0.41895 0.42989 0.43744 0.44249 0.44299 Alpha virt. eigenvalues -- 0.44466 0.45343 0.45768 0.47557 0.48169 Alpha virt. eigenvalues -- 0.48468 0.48492 0.49659 0.49975 0.50733 Alpha virt. eigenvalues -- 0.51433 0.52249 0.54333 0.55354 0.57800 Alpha virt. eigenvalues -- 0.57861 0.58900 0.60679 0.61610 0.62639 Alpha virt. eigenvalues -- 0.64878 0.66707 0.67097 0.70734 0.70778 Alpha virt. eigenvalues -- 0.71439 0.72135 0.75799 0.75923 0.76210 Alpha virt. eigenvalues -- 0.80093 0.81748 0.82097 0.84530 0.87471 Alpha virt. eigenvalues -- 0.88169 0.88445 0.90073 0.90714 0.91598 Alpha virt. eigenvalues -- 0.91923 0.93190 0.95582 0.97312 0.99329 Alpha virt. eigenvalues -- 1.00767 1.00908 1.02365 1.02574 1.03439 Alpha virt. eigenvalues -- 1.05289 1.05681 1.06126 1.08468 1.08968 Alpha virt. eigenvalues -- 1.09085 1.10754 1.10771 1.12884 1.14162 Alpha virt. eigenvalues -- 1.16241 1.16632 1.17689 1.17758 1.19976 Alpha virt. eigenvalues -- 1.20073 1.21327 1.21758 1.23868 1.24720 Alpha virt. eigenvalues -- 1.26301 1.26469 1.28804 1.28983 1.29480 Alpha virt. eigenvalues -- 1.33794 1.34354 1.34624 1.35603 1.37479 Alpha virt. eigenvalues -- 1.38061 1.38817 1.40283 1.41109 1.43351 Alpha virt. eigenvalues -- 1.43820 1.45204 1.45628 1.48392 1.50086 Alpha virt. eigenvalues -- 1.50397 1.51810 1.52708 1.53380 1.56470 Alpha virt. eigenvalues -- 1.57028 1.60179 1.61284 1.62519 1.64901 Alpha virt. eigenvalues -- 1.65644 1.70399 1.71199 1.71371 1.74895 Alpha virt. eigenvalues -- 1.75640 1.77738 1.82682 1.83648 1.84355 Alpha virt. eigenvalues -- 1.87163 1.88168 1.89142 1.96655 2.02896 Alpha virt. eigenvalues -- 2.07595 2.10233 2.10370 2.14723 2.16272 Alpha virt. eigenvalues -- 2.17287 2.18134 2.18293 2.21858 2.24118 Alpha virt. eigenvalues -- 2.24774 2.28885 2.29839 2.31895 2.36408 Alpha virt. eigenvalues -- 2.37291 2.39348 2.40034 2.42469 2.43698 Alpha virt. eigenvalues -- 2.44170 2.47438 2.49202 2.49877 2.51100 Alpha virt. eigenvalues -- 2.52427 2.53743 2.53913 2.55068 2.55258 Alpha virt. eigenvalues -- 2.57631 2.58275 2.59613 2.60304 2.61293 Alpha virt. eigenvalues -- 2.62492 2.62973 2.66285 2.68330 2.68627 Alpha virt. eigenvalues -- 2.70612 2.74154 2.74440 2.75708 2.75982 Alpha virt. eigenvalues -- 2.77053 2.80342 2.81643 2.82317 2.83978 Alpha virt. eigenvalues -- 2.85670 2.87957 2.88570 2.90405 2.91805 Alpha virt. eigenvalues -- 2.92904 2.94493 2.96083 2.96221 2.97350 Alpha virt. eigenvalues -- 2.98679 2.99527 3.01269 3.01518 3.04369 Alpha virt. eigenvalues -- 3.04515 3.05962 3.06992 3.08250 3.08279 Alpha virt. eigenvalues -- 3.09125 3.10400 3.13377 3.14013 3.15659 Alpha virt. eigenvalues -- 3.17571 3.17815 3.20047 3.20127 3.21312 Alpha virt. eigenvalues -- 3.21688 3.23331 3.24255 3.25000 3.26410 Alpha virt. eigenvalues -- 3.28155 3.28181 3.31210 3.31668 3.32476 Alpha virt. eigenvalues -- 3.33122 3.33607 3.35835 3.37590 3.38058 Alpha virt. eigenvalues -- 3.39191 3.40575 3.42039 3.42722 3.44815 Alpha virt. eigenvalues -- 3.45327 3.46495 3.48194 3.49283 3.51121 Alpha virt. eigenvalues -- 3.52443 3.54118 3.55900 3.56577 3.56850 Alpha virt. eigenvalues -- 3.56904 3.58534 3.60804 3.61886 3.64711 Alpha virt. eigenvalues -- 3.66945 3.67680 3.68799 3.68873 3.69820 Alpha virt. eigenvalues -- 3.72691 3.73757 3.74063 3.75720 3.78439 Alpha virt. eigenvalues -- 3.79309 3.82435 3.83003 3.83074 3.86130 Alpha virt. eigenvalues -- 3.86740 3.87691 3.89264 3.90019 3.90896 Alpha virt. eigenvalues -- 3.92469 3.93651 3.97131 3.98409 4.00530 Alpha virt. eigenvalues -- 4.00685 4.02305 4.05154 4.05164 4.06695 Alpha virt. eigenvalues -- 4.07410 4.08371 4.08421 4.10495 4.11775 Alpha virt. eigenvalues -- 4.13697 4.14313 4.14387 4.15623 4.17812 Alpha virt. eigenvalues -- 4.19890 4.21142 4.21404 4.22585 4.24085 Alpha virt. eigenvalues -- 4.24125 4.27354 4.28586 4.29251 4.30468 Alpha virt. eigenvalues -- 4.31497 4.34398 4.36314 4.37110 4.40664 Alpha virt. eigenvalues -- 4.41206 4.43494 4.44300 4.45730 4.48712 Alpha virt. eigenvalues -- 4.49086 4.51377 4.52965 4.56256 4.59194 Alpha virt. eigenvalues -- 4.59592 4.60710 4.63440 4.66989 4.69394 Alpha virt. eigenvalues -- 4.69496 4.73753 4.74482 4.75805 4.78701 Alpha virt. eigenvalues -- 4.80601 4.83993 4.88230 4.88553 4.90260 Alpha virt. eigenvalues -- 4.93085 4.96282 4.97730 5.01514 5.02395 Alpha virt. eigenvalues -- 5.03913 5.04040 5.04801 5.07484 5.09874 Alpha virt. eigenvalues -- 5.10121 5.15000 5.17061 5.18424 5.19139 Alpha virt. eigenvalues -- 5.19742 5.20474 5.23198 5.23896 5.24640 Alpha virt. eigenvalues -- 5.27309 5.30715 5.36055 5.37655 5.41094 Alpha virt. eigenvalues -- 5.42611 5.45080 5.45121 5.48501 5.51325 Alpha virt. eigenvalues -- 5.54433 5.60737 5.61003 5.66295 5.66343 Alpha virt. eigenvalues -- 5.67727 5.76100 5.80170 5.85494 5.91054 Alpha virt. eigenvalues -- 5.95284 5.97404 5.99861 6.01795 6.17148 Alpha virt. eigenvalues -- 6.22059 6.23335 6.25730 6.29799 6.38740 Alpha virt. eigenvalues -- 6.38815 6.42118 6.43200 6.52817 6.67331 Alpha virt. eigenvalues -- 6.69650 6.76416 6.82349 6.82517 6.87478 Alpha virt. eigenvalues -- 6.92014 7.01301 7.02969 7.09464 7.13450 Alpha virt. eigenvalues -- 7.22837 7.37715 9.25300 10.25000 10.68010 Alpha virt. eigenvalues -- 11.45324 11.76734 12.18091 12.36009 12.85632 Alpha virt. eigenvalues -- 12.88012 13.56286 13.89131 13.99787 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190895 0.272779 -0.089986 -0.114618 -0.027382 0.214045 2 C 0.272779 5.232309 0.563914 -0.089986 -0.018792 -0.026975 3 C -0.089986 0.563914 5.232309 0.272779 -0.026975 -0.018792 4 C -0.114618 -0.089986 0.272779 5.190895 0.214045 -0.027382 5 C -0.027382 -0.018792 -0.026975 0.214045 5.683402 0.136274 6 C 0.214045 -0.026975 -0.018792 -0.027382 0.136274 5.683402 7 H -0.021008 0.006020 -0.000007 0.005423 -0.027309 0.378101 8 C -0.020294 -0.003954 0.001153 0.009230 -0.051611 0.242905 9 O 0.004062 -0.001221 -0.001221 0.004062 -0.115617 -0.115617 10 C 0.009230 0.001153 -0.003954 -0.020294 0.242905 -0.051611 11 O -0.000745 -0.000230 -0.001708 0.008254 -0.103050 0.005561 12 O 0.008254 -0.001708 -0.000230 -0.000745 0.005561 -0.103050 13 H 0.005423 -0.000007 0.006020 -0.021008 0.378101 -0.027309 14 C 0.308767 -0.057501 -0.057501 0.308767 -0.057643 -0.057643 15 H -0.045098 0.008142 0.008142 -0.045098 0.000249 0.000249 16 H -0.033119 0.000150 0.000150 -0.033119 0.008446 0.008446 17 H 0.008697 0.003406 -0.025387 0.395949 -0.031216 0.005114 18 H 0.009825 -0.049354 0.403786 -0.037785 0.003256 -0.002223 19 H -0.037785 0.403786 -0.049354 0.009825 -0.002223 0.003256 20 H 0.395949 -0.025387 0.003406 0.008697 0.005114 -0.031216 7 8 9 10 11 12 1 C -0.021008 -0.020294 0.004062 0.009230 -0.000745 0.008254 2 C 0.006020 -0.003954 -0.001221 0.001153 -0.000230 -0.001708 3 C -0.000007 0.001153 -0.001221 -0.003954 -0.001708 -0.000230 4 C 0.005423 0.009230 0.004062 -0.020294 0.008254 -0.000745 5 C -0.027309 -0.051611 -0.115617 0.242905 -0.103050 0.005561 6 C 0.378101 0.242905 -0.115617 -0.051611 0.005561 -0.103050 7 H 0.477573 -0.011787 0.001812 0.004542 -0.000053 -0.001160 8 C -0.011787 4.389455 0.367200 -0.036096 0.002232 0.789886 9 O 0.001812 0.367200 7.833105 0.367200 -0.092292 -0.092292 10 C 0.004542 -0.036096 0.367200 4.389455 0.789886 0.002232 11 O -0.000053 0.002232 -0.092292 0.789886 7.681651 -0.000097 12 O -0.001160 0.789886 -0.092292 0.002232 -0.000097 7.681651 13 H -0.004891 0.004542 0.001812 -0.011787 -0.001160 -0.000053 14 C -0.007110 0.002258 -0.001487 0.002258 0.000452 0.000452 15 H -0.000287 0.000504 -0.000038 0.000504 -0.000019 -0.000019 16 H -0.000037 -0.000180 0.000026 -0.000180 -0.000001 -0.000001 17 H -0.000235 -0.000205 0.000168 -0.000485 0.002256 0.000004 18 H 0.000037 -0.000197 -0.000507 0.002356 0.000398 0.000018 19 H -0.000185 0.002356 -0.000507 -0.000197 0.000018 0.000398 20 H -0.003532 -0.000485 0.000168 -0.000205 0.000004 0.002256 13 14 15 16 17 18 1 C 0.005423 0.308767 -0.045098 -0.033119 0.008697 0.009825 2 C -0.000007 -0.057501 0.008142 0.000150 0.003406 -0.049354 3 C 0.006020 -0.057501 0.008142 0.000150 -0.025387 0.403786 4 C -0.021008 0.308767 -0.045098 -0.033119 0.395949 -0.037785 5 C 0.378101 -0.057643 0.000249 0.008446 -0.031216 0.003256 6 C -0.027309 -0.057643 0.000249 0.008446 0.005114 -0.002223 7 H -0.004891 -0.007110 -0.000287 -0.000037 -0.000235 0.000037 8 C 0.004542 0.002258 0.000504 -0.000180 -0.000205 -0.000197 9 O 0.001812 -0.001487 -0.000038 0.000026 0.000168 -0.000507 10 C -0.011787 0.002258 0.000504 -0.000180 -0.000485 0.002356 11 O -0.001160 0.000452 -0.000019 -0.000001 0.002256 0.000398 12 O -0.000053 0.000452 -0.000019 -0.000001 0.000004 0.000018 13 H 0.477573 -0.007110 -0.000287 -0.000037 -0.003532 -0.000185 14 C -0.007110 5.136233 0.426036 0.406753 -0.026112 0.004918 15 H -0.000287 0.426036 0.532490 -0.024593 -0.002566 -0.000109 16 H -0.000037 0.406753 -0.024593 0.519490 -0.002359 -0.000188 17 H -0.003532 -0.026112 -0.002566 -0.002359 0.527716 -0.001410 18 H -0.000185 0.004918 -0.000109 -0.000188 -0.001410 0.495268 19 H 0.000037 0.004918 -0.000109 -0.000188 -0.000209 -0.003916 20 H -0.000235 -0.026112 -0.002566 -0.002359 -0.000039 -0.000209 19 20 1 C -0.037785 0.395949 2 C 0.403786 -0.025387 3 C -0.049354 0.003406 4 C 0.009825 0.008697 5 C -0.002223 0.005114 6 C 0.003256 -0.031216 7 H -0.000185 -0.003532 8 C 0.002356 -0.000485 9 O -0.000507 0.000168 10 C -0.000197 -0.000205 11 O 0.000018 0.000004 12 O 0.000398 0.002256 13 H 0.000037 -0.000235 14 C 0.004918 -0.026112 15 H -0.000109 -0.002566 16 H -0.000188 -0.002359 17 H -0.000209 -0.000039 18 H -0.003916 -0.000209 19 H 0.495268 -0.001410 20 H -0.001410 0.527716 Mulliken charges: 1 1 C -0.037892 2 C -0.216544 3 C -0.216544 4 C -0.037892 5 C -0.215534 6 C -0.215534 7 H 0.204094 8 C 0.313086 9 O -0.158817 10 C 0.313086 11 O -0.291357 12 O -0.291357 13 H 0.204094 14 C -0.303594 15 H 0.144475 16 H 0.152901 17 H 0.150445 18 H 0.176219 19 H 0.176219 20 H 0.150445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.112553 2 C -0.040325 3 C -0.040325 4 C 0.112553 5 C -0.011440 6 C -0.011440 8 C 0.313086 9 O -0.158817 10 C 0.313086 11 O -0.291357 12 O -0.291357 14 C -0.006217 Electronic spatial extent (au): = 1491.1582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6889 Y= -4.6724 Z= 0.0000 Tot= 4.9683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9747 YY= -75.2325 ZZ= -77.7109 XY= 0.8277 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9980 YY= -3.2598 ZZ= -5.7382 XY= 0.8277 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2593 YYY= -1.1784 ZZZ= 0.0000 XYY= 7.3582 XXY= 7.7114 XXZ= 0.0000 XZZ= -0.3229 YZZ= -22.5645 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.0186 YYYY= -926.9988 ZZZZ= -752.6867 XXXY= -32.5985 XXXZ= 0.0000 YYYX= -28.7201 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -209.4912 XXZZ= -153.4046 YYZZ= -298.3583 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.8516 N-N= 7.275894499081D+02 E-N=-2.792993668344D+03 KE= 5.702324879868D+02 Symmetry A' KE= 3.409579293599D+02 Symmetry A" KE= 2.292745586269D+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. Endo product NMR (C9H8O 3)\\0,1\C\C,1,1.5162089\C,2,1.331464,1,107.67102\C,3,1.5162089,2,107.6 7102,1,0.,0\C,4,1.5674722,3,106.49075,2,69.763346,0\C,1,1.5674722,2,10 6.49075,3,-69.763346,0\H,6,1.0878311,1,110.9956,2,-169.85757,0\C,6,1.5 081858,1,113.81958,2,-45.895186,0\O,8,1.3789515,6,109.63234,1,111.998, 0\C,5,1.5081858,6,104.45148,1,-119.30076,0\O,10,1.1855484,5,128.80943, 6,178.96605,0\O,8,1.1855484,6,128.80943,1,-67.05071,0\H,5,1.0878311,6, 114.71428,1,120.92903,0\C,4,1.539996,5,99.03841,6,37.033146,0\H,14,1.0 908086,4,113.39591,5,58.399513,0\H,14,1.0878727,4,112.46371,5,-175.530 64,0\H,4,1.0843895,5,113.64877,6,163.36886,0\H,3,1.0798334,2,127.34367 ,1,173.12963,0\H,2,1.0798334,3,127.34367,4,-173.12963,0\H,1,1.0843895, 2,116.72189,3,162.1108,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-573. 4216194\RMSD=8.200e-09\Dipole=0.3159777,-1.6544407,-0.9918204\Quadrupo le=-3.3184599,-1.7535007,5.0719606,0.745782,-2.9749984,-2.3409313\PG=C S [SG(C1H2O1),X(C8H6O2)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 1 hours 19 minutes 43.1 seconds. File lengths (MBytes): RWF= 135 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Fri May 27 13:26:41 2016.