Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402537/Gau-22018.inp" -scrdir="/scratch/webmo-13362/402537/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22019. 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 30-Aug-2019 ****************************************** -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------- C10H12O ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 6 B10 7 A9 8 D8 0 H 11 B11 6 A10 7 D9 0 H 10 B12 11 A11 6 D10 0 C 9 B13 8 A12 7 D11 0 C 14 B14 9 A13 8 D12 0 H 15 B15 14 A14 9 D13 0 H 15 B16 14 A15 9 D14 0 H 15 B17 14 A16 9 D15 0 O 14 B18 15 A17 16 D16 0 H 8 B19 7 A18 6 D17 0 H 7 B20 6 A19 11 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.52761 B2 1.09169 B3 1.09239 B4 1.09239 B5 1.5159 B6 1.39707 B7 1.38801 B8 1.39621 B9 1.39999 B10 1.39958 B11 1.08515 B12 1.0827 B13 1.49545 B14 1.51682 B15 1.08783 B16 1.09309 B17 1.09309 B18 1.21659 B19 1.08265 B20 1.08246 B21 1.09573 B22 1.09573 A1 110.10145 A2 111.74053 A3 111.74053 A4 116.6445 A5 123.12567 A6 121.04471 A7 120.90173 A8 118.30618 A9 117.8472 A10 119.30224 A11 119.01896 A12 118.86399 A13 118.91119 A14 108.69967 A15 110.94681 A16 110.94681 A17 120.28916 A18 120.75368 A19 120.05421 A20 109.13108 A21 109.13108 D1 119.46127 D2 -119.46127 D3 180. D4 0. D5 180. D6 0. D7 0. D8 0. D9 180. D10 180. D11 180. D12 180. D13 180. D14 -59.64738 D15 59.64738 D16 0. D17 180. D18 180. D19 57.28219 D20 -57.28219 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 1.527606 3 1 0 1.025192 0.000000 1.902803 4 1 0 -0.499058 0.883474 1.932230 5 1 0 -0.499058 -0.883474 1.932230 6 6 0 -1.354920 0.000000 -0.679810 7 6 0 -2.562006 0.000000 0.023572 8 6 0 -3.779199 0.000000 -0.643525 9 6 0 -3.832218 0.000000 -2.038727 10 6 0 -2.625729 0.000000 -2.748906 11 6 0 -1.413105 0.000000 -2.078185 12 1 0 -0.489700 0.000000 -2.648154 13 1 0 -2.627076 0.000000 -3.831604 14 6 0 -5.168352 0.000000 -2.710374 15 6 0 -5.227200 0.000000 -4.226047 16 1 0 -6.270358 0.000000 -4.534573 17 1 0 -4.726895 0.880921 -4.636546 18 1 0 -4.726895 -0.880921 -4.636546 19 8 0 -6.194268 0.000000 -2.056475 20 1 0 -4.711840 0.000000 -0.093700 21 1 0 -2.558688 0.000000 1.106022 22 1 0 0.559538 -0.870974 -0.359106 23 1 0 0.559538 0.870974 -0.359106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527606 0.000000 3 H 2.161406 1.091692 0.000000 4 H 2.182452 1.092385 1.762024 0.000000 5 H 2.182452 1.092385 1.762024 1.766948 0.000000 6 C 1.515899 2.590077 3.512097 2.887175 2.887175 7 C 2.562114 2.970857 4.049629 2.946058 2.946058 8 C 3.833597 4.358458 5.437459 4.263141 4.263141 9 C 4.340773 5.234944 6.255405 5.259182 5.259182 10 C 3.801439 5.018268 5.913343 5.216924 5.216924 11 C 2.513109 3.872802 4.668356 4.207070 4.207070 12 H 2.693051 4.204376 4.796468 4.664818 4.664818 13 H 4.645721 5.968473 6.798712 6.207316 6.207316 14 C 5.835922 6.683737 7.722783 6.643539 6.643539 15 C 6.721837 7.773554 8.755296 7.814105 7.814105 16 H 7.738200 8.721663 9.729587 8.712519 8.712519 17 H 6.679604 7.817693 8.753605 7.811749 8.008527 18 H 6.679604 7.817693 8.753605 8.008527 7.811749 19 O 6.526718 7.156437 8.233862 7.008974 7.008974 20 H 4.712771 4.982978 6.074500 4.757358 4.757358 21 H 2.787502 2.593186 3.671383 2.388561 2.388561 22 H 1.095735 2.152060 2.468129 3.073911 2.524084 23 H 1.095735 2.152060 2.468129 2.524084 3.073911 6 7 8 9 10 6 C 0.000000 7 C 1.397069 0.000000 8 C 2.424550 1.388012 0.000000 9 C 2.825538 2.422090 1.396209 0.000000 10 C 2.428192 2.773211 2.400650 1.399990 0.000000 11 C 1.399585 2.395278 2.767065 2.419436 1.385758 12 H 2.150112 3.381208 3.852186 3.397621 2.138403 13 H 3.398851 3.855725 3.389872 2.160272 1.082699 14 C 4.320353 3.777234 2.490303 1.495447 2.542915 15 C 5.250747 5.016226 3.864087 2.594290 2.991587 16 H 6.246657 5.876101 4.620187 3.489093 4.058562 17 H 5.272759 5.213393 4.197423 2.885330 2.958733 18 H 5.272759 5.213393 4.197423 2.885330 2.958733 19 O 5.031351 4.185681 2.798032 2.362116 3.635097 20 H 3.407702 2.153030 1.082648 2.134681 3.376681 21 H 2.153660 1.082455 2.133205 3.392835 3.855511 22 H 2.127580 3.263291 4.434425 4.781971 4.076232 23 H 2.127580 3.263291 4.434425 4.781971 4.076232 11 12 13 14 15 11 C 0.000000 12 H 1.085145 0.000000 13 H 2.132653 2.443139 0.000000 14 C 3.808089 4.679065 2.777632 0.000000 15 C 4.377286 4.993360 2.629872 1.516815 0.000000 16 H 5.443047 6.080673 3.710481 2.131225 1.087827 17 H 4.278135 4.762724 2.415200 2.163572 1.093086 18 H 4.278135 4.762724 2.415200 2.163572 1.093086 19 O 4.781213 5.735170 3.984463 1.216588 2.375345 20 H 3.849654 4.934743 4.279972 2.656197 4.164359 21 H 3.384011 4.286554 4.938100 4.623335 5.962543 22 H 2.757743 2.664440 4.792844 6.252662 7.014140 23 H 2.757743 2.664440 4.792844 6.252662 7.014140 16 17 18 19 20 16 H 0.000000 17 H 1.780084 0.000000 18 H 1.780084 1.761842 0.000000 19 O 2.479266 3.096122 3.096122 0.000000 20 H 4.706414 4.627493 4.627493 2.459691 0.000000 21 H 6.752245 6.201147 6.201147 4.818592 2.464832 22 H 8.052366 7.022250 6.800218 7.018087 5.349435 23 H 8.052366 6.800218 7.022250 7.018087 5.349435 21 22 23 21 H 0.000000 22 H 3.553663 0.000000 23 H 3.553663 1.741948 0.000000 Stoichiometry C10H12O Framework group CS[SG(C10H6O),X(H6)] Deg. of freedom 40 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 0.434091 -3.172194 0.000000 2 6 0 -0.836035 -4.020935 0.000000 3 1 0 -0.578393 -5.081789 0.000000 4 1 0 -1.449736 -3.830804 0.883474 5 1 0 -1.449736 -3.830804 -0.883474 6 6 0 0.246522 -1.667944 0.000000 7 6 0 -1.008963 -1.055115 0.000000 8 6 0 -1.130581 0.327559 0.000000 9 6 0 0.000000 1.146819 0.000000 10 6 0 1.260805 0.538262 0.000000 11 6 0 1.376871 -0.842627 0.000000 12 1 0 2.363816 -1.293714 0.000000 13 1 0 2.160264 1.140931 0.000000 14 6 0 -0.183919 2.630913 0.000000 15 6 0 1.043589 3.521953 0.000000 16 1 0 0.720532 4.560703 0.000000 17 1 0 1.662868 3.334049 0.880921 18 1 0 1.662868 3.334049 -0.880921 19 8 0 -1.297603 3.120602 0.000000 20 1 0 -2.105909 0.797518 0.000000 21 1 0 -1.907121 -1.659285 0.000000 22 1 0 1.043549 -3.437901 -0.870974 23 1 0 1.043549 -3.437901 0.870974 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2252430 0.5541751 0.4770832 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 279 symmetry adapted cartesian basis functions of A' symmetry. There are 112 symmetry adapted cartesian basis functions of A" symmetry. There are 257 symmetry adapted basis functions of A' symmetry. There are 112 symmetry adapted basis functions of A" symmetry. 369 basis functions, 558 primitive gaussians, 391 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 563.8480075486 Hartrees. NAtoms= 23 NActive= 23 NUniq= 20 SFac= 1.32D+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= 369 RedAO= T EigKep= 1.26D-06 NBF= 257 112 NBsUse= 368 1.00D-06 EigRej= 8.92D-07 NBFU= 256 112 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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") 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') 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. SCF Done: E(RB3LYP) = -463.664531770 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 368 NBasis= 369 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 368 NOA= 40 NOB= 40 NVA= 328 NVB= 328 **** Warning!!: The largest alpha MO coefficient is 0.24400735D+03 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 23 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= 4.37D-13 3.33D-08 XBig12= 1.26D+02 4.13D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.37D-13 3.33D-08 XBig12= 2.24D-01 2.78D-01. 3 vectors produced by pass 2 Test12= 4.37D-13 3.33D-08 XBig12= 2.80D-03 2.81D-02. 3 vectors produced by pass 3 Test12= 4.37D-13 3.33D-08 XBig12= 8.92D-06 8.03D-04. 3 vectors produced by pass 4 Test12= 4.37D-13 3.33D-08 XBig12= 2.59D-08 4.23D-05. 3 vectors produced by pass 5 Test12= 4.37D-13 3.33D-08 XBig12= 6.15D-11 2.07D-06. 3 vectors produced by pass 6 Test12= 4.37D-13 3.33D-08 XBig12= 9.24D-14 7.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-16 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 151.9806 Anisotropy = 28.3552 XX= 148.9478 YX= 0.5706 ZX= 0.0000 XY= 8.8595 YY= 169.8706 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 137.1234 Eigenvalues: 137.1234 147.9343 170.8841 2 C Isotropic = 171.4404 Anisotropy = 13.4920 XX= 175.7108 YX= 5.4919 ZX= 0.0000 XY= 6.7085 YY= 172.5581 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 166.0522 Eigenvalues: 166.0522 167.8339 180.4350 3 H Isotropic = 30.7256 Anisotropy = 9.7409 XX= 28.8495 YX= 0.5784 ZX= 0.0000 XY= 0.0766 YY= 37.2067 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.1205 Eigenvalues: 26.1205 28.8367 37.2195 4 H Isotropic = 30.5693 Anisotropy = 8.0434 XX= 31.8204 YX= 0.2056 ZX= -4.3225 XY= 1.3338 YY= 29.2324 ZY= -0.4719 XZ= -4.5946 YZ= -1.2597 ZZ= 30.6550 Eigenvalues: 26.7325 29.0438 35.9315 5 H Isotropic = 30.5693 Anisotropy = 8.0434 XX= 31.8204 YX= 0.2056 ZX= 4.3225 XY= 1.3338 YY= 29.2324 ZY= 0.4719 XZ= 4.5946 YZ= 1.2597 ZZ= 30.6550 Eigenvalues: 26.7325 29.0438 35.9315 6 C Isotropic = 27.9838 Anisotropy = 208.6078 XX= -11.3529 YX= 6.3051 ZX= 0.0000 XY= 5.0168 YY= -71.7513 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 167.0557 Eigenvalues: -72.2773 -10.8269 167.0557 7 C Isotropic = 53.9452 Anisotropy = 181.2608 XX= -26.6393 YX= -41.1389 ZX= 0.0000 XY= -45.4350 YY= 13.6891 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 174.7857 Eigenvalues: -54.2282 41.2780 174.7857 8 C Isotropic = 48.7130 Anisotropy = 198.8973 XX= -47.6450 YX= 21.1921 ZX= 0.0000 XY= 34.5284 YY= 12.4728 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 181.3112 Eigenvalues: -58.5706 23.3984 181.3112 9 C Isotropic = 43.7202 Anisotropy = 172.6038 XX= 14.2615 YX= 8.1184 ZX= 0.0000 XY= 15.5531 YY= -41.8903 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 158.7894 Eigenvalues: -44.2830 16.6543 158.7894 10 C Isotropic = 49.0596 Anisotropy = 179.1930 XX= -25.0378 YX= -30.7191 ZX= 0.0000 XY= -49.3253 YY= 3.6950 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 168.5217 Eigenvalues: -53.1939 31.8512 168.5217 11 C Isotropic = 49.8114 Anisotropy = 164.4795 XX= -36.2351 YX= 45.2194 ZX= 0.0000 XY= 33.8111 YY= 26.2049 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 159.4644 Eigenvalues: -55.3752 45.3450 159.4644 12 H Isotropic = 24.5136 Anisotropy = 8.2241 XX= 23.7866 YX= 2.2670 ZX= 0.0000 XY= 3.1224 YY= 28.8269 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.9272 Eigenvalues: 20.9272 22.6172 29.9963 13 H Isotropic = 23.9105 Anisotropy = 8.3429 XX= 22.9480 YX= -1.4628 ZX= 0.0000 XY= -3.1918 YY= 28.6422 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.1412 Eigenvalues: 20.1412 22.1178 29.4724 14 C Isotropic = -18.1388 Anisotropy = 166.5505 XX= -47.7834 YX= -16.8497 ZX= 0.0000 XY= -13.9285 YY= -99.5280 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 92.8948 Eigenvalues: -103.7588 -43.5525 92.8948 15 C Isotropic = 155.5399 Anisotropy = 44.4751 XX= 159.5332 YX= 24.8470 ZX= 0.0000 XY= 19.5411 YY= 165.9913 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 141.0953 Eigenvalues: 140.3345 141.0953 185.1900 16 H Isotropic = 29.8408 Anisotropy = 6.1240 XX= 29.1240 YX= 1.3265 ZX= 0.0000 XY= -2.5748 YY= 33.8423 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.5560 Eigenvalues: 26.5560 29.0429 33.9235 17 H Isotropic = 29.2076 Anisotropy = 4.4621 XX= 29.2515 YX= -0.8606 ZX= 2.4917 XY= 1.0524 YY= 30.0987 ZY= 0.8037 XZ= 3.9251 YZ= 0.8051 ZZ= 28.2728 Eigenvalues: 25.4513 29.9892 32.1824 18 H Isotropic = 29.2076 Anisotropy = 4.4621 XX= 29.2515 YX= -0.8606 ZX= -2.4917 XY= 1.0524 YY= 30.0987 ZY= -0.8037 XZ= -3.9251 YZ= -0.8051 ZZ= 28.2728 Eigenvalues: 25.4513 29.9892 32.1824 19 O Isotropic = -290.4582 Anisotropy = 959.0872 XX= -736.0448 YX= 183.4696 ZX= 0.0000 XY= 228.8660 YY= -484.2631 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 348.9333 Eigenvalues: -851.7190 -368.5889 348.9333 20 H Isotropic = 23.3640 Anisotropy = 7.4350 XX= 22.9629 YX= 1.1967 ZX= 0.0000 XY= 1.5690 YY= 27.9637 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.1653 Eigenvalues: 19.1653 22.6060 28.3206 21 H Isotropic = 24.3623 Anisotropy = 10.2493 XX= 23.9878 YX= -3.3250 ZX= 0.0000 XY= -3.9871 YY= 29.3406 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 19.7584 Eigenvalues: 19.7584 22.1332 31.1952 22 H Isotropic = 28.8721 Anisotropy = 7.1805 XX= 30.5601 YX= 0.9213 ZX= -3.8433 XY= 0.3129 YY= 29.3992 ZY= 1.3644 XZ= -5.0303 YZ= 3.6825 ZZ= 26.6569 Eigenvalues: 22.8366 30.1206 33.6591 23 H Isotropic = 28.8721 Anisotropy = 7.1805 XX= 30.5601 YX= 0.9213 ZX= 3.8433 XY= 0.3129 YY= 29.3992 ZY= -1.3644 XZ= 5.0303 YZ= -3.6825 ZZ= 26.6569 Eigenvalues: 22.8366 30.1206 33.6591 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.10918 -10.26174 -10.19706 -10.18922 -10.18596 Alpha occ. eigenvalues -- -10.18556 -10.18231 -10.18215 -10.18041 -10.17395 Alpha occ. eigenvalues -- -10.17058 -1.04342 -0.87555 -0.80714 -0.76351 Alpha occ. eigenvalues -- -0.75748 -0.72916 -0.66004 -0.61863 -0.60016 Alpha occ. eigenvalues -- -0.56078 -0.50705 -0.47806 -0.46520 -0.46276 Alpha occ. eigenvalues -- -0.45757 -0.44864 -0.43296 -0.42560 -0.41194 Alpha occ. eigenvalues -- -0.38865 -0.38685 -0.37975 -0.37056 -0.35465 Alpha occ. eigenvalues -- -0.35061 -0.34646 -0.26896 -0.25782 -0.25630 Alpha virt. eigenvalues -- -0.06444 -0.02383 -0.00352 0.00601 0.01559 Alpha virt. eigenvalues -- 0.01852 0.02837 0.03500 0.04184 0.04561 Alpha virt. eigenvalues -- 0.05244 0.05340 0.05907 0.07017 0.07295 Alpha virt. eigenvalues -- 0.08011 0.08128 0.08896 0.10199 0.10552 Alpha virt. eigenvalues -- 0.10796 0.10860 0.12236 0.12935 0.13130 Alpha virt. eigenvalues -- 0.14262 0.14483 0.14755 0.14785 0.15995 Alpha virt. eigenvalues -- 0.16148 0.17347 0.17805 0.18521 0.18826 Alpha virt. eigenvalues -- 0.19197 0.19331 0.19404 0.19933 0.20544 Alpha virt. eigenvalues -- 0.21047 0.21282 0.21397 0.21916 0.23268 Alpha virt. eigenvalues -- 0.23824 0.23932 0.24395 0.24536 0.25173 Alpha virt. eigenvalues -- 0.25763 0.26499 0.27825 0.28383 0.28759 Alpha virt. eigenvalues -- 0.29724 0.29911 0.30681 0.31422 0.32675 Alpha virt. eigenvalues -- 0.33305 0.34256 0.34589 0.37498 0.38139 Alpha virt. eigenvalues -- 0.38400 0.38906 0.41776 0.41850 0.44450 Alpha virt. eigenvalues -- 0.45160 0.45464 0.47879 0.48875 0.50268 Alpha virt. eigenvalues -- 0.51021 0.51151 0.52865 0.52969 0.52999 Alpha virt. eigenvalues -- 0.54109 0.54123 0.54437 0.55781 0.56715 Alpha virt. eigenvalues -- 0.57024 0.58410 0.59392 0.59926 0.60017 Alpha virt. eigenvalues -- 0.60698 0.61166 0.63489 0.63749 0.64044 Alpha virt. eigenvalues -- 0.64487 0.65375 0.65442 0.66876 0.68118 Alpha virt. eigenvalues -- 0.68948 0.69125 0.69961 0.70477 0.71619 Alpha virt. eigenvalues -- 0.72330 0.73119 0.73769 0.75414 0.76227 Alpha virt. eigenvalues -- 0.76796 0.78114 0.80078 0.81648 0.81750 Alpha virt. eigenvalues -- 0.82322 0.84127 0.84580 0.84715 0.84911 Alpha virt. eigenvalues -- 0.86396 0.87657 0.89808 0.92510 0.93506 Alpha virt. eigenvalues -- 0.94511 0.98471 0.98637 0.99655 1.01537 Alpha virt. eigenvalues -- 1.04204 1.05097 1.05145 1.06202 1.07524 Alpha virt. eigenvalues -- 1.10860 1.12028 1.12934 1.12967 1.15412 Alpha virt. eigenvalues -- 1.16892 1.17323 1.18481 1.19239 1.20209 Alpha virt. eigenvalues -- 1.22431 1.23245 1.24190 1.26225 1.26440 Alpha virt. eigenvalues -- 1.27377 1.30154 1.30962 1.32460 1.33124 Alpha virt. eigenvalues -- 1.33270 1.34351 1.37136 1.37316 1.38632 Alpha virt. eigenvalues -- 1.39432 1.44381 1.44708 1.45801 1.48045 Alpha virt. eigenvalues -- 1.51167 1.53804 1.56921 1.60243 1.64504 Alpha virt. eigenvalues -- 1.66059 1.67097 1.70394 1.71013 1.71719 Alpha virt. eigenvalues -- 1.73770 1.74220 1.74226 1.77201 1.77971 Alpha virt. eigenvalues -- 1.80094 1.82133 1.85877 1.86216 1.87527 Alpha virt. eigenvalues -- 1.92659 1.96834 1.97742 1.98158 2.01939 Alpha virt. eigenvalues -- 2.02936 2.06351 2.13440 2.15212 2.17246 Alpha virt. eigenvalues -- 2.20630 2.22741 2.23021 2.26019 2.29298 Alpha virt. eigenvalues -- 2.31279 2.32979 2.34537 2.36613 2.37916 Alpha virt. eigenvalues -- 2.38510 2.41268 2.44379 2.44596 2.49895 Alpha virt. eigenvalues -- 2.52200 2.55249 2.58328 2.61666 2.63082 Alpha virt. eigenvalues -- 2.63583 2.65277 2.66766 2.72106 2.74674 Alpha virt. eigenvalues -- 2.74812 2.75909 2.76712 2.78547 2.78960 Alpha virt. eigenvalues -- 2.80786 2.86845 2.87797 2.88431 2.89412 Alpha virt. eigenvalues -- 2.91523 2.91698 2.95711 3.01086 3.03661 Alpha virt. eigenvalues -- 3.05917 3.06523 3.10353 3.11197 3.11602 Alpha virt. eigenvalues -- 3.12546 3.16013 3.18547 3.20670 3.23714 Alpha virt. eigenvalues -- 3.24509 3.26038 3.28005 3.31013 3.31954 Alpha virt. eigenvalues -- 3.34000 3.35361 3.36415 3.37294 3.38377 Alpha virt. eigenvalues -- 3.40085 3.42463 3.43099 3.44684 3.46623 Alpha virt. eigenvalues -- 3.46834 3.48174 3.50051 3.51091 3.51700 Alpha virt. eigenvalues -- 3.51965 3.54983 3.56191 3.56880 3.60095 Alpha virt. eigenvalues -- 3.61963 3.62363 3.63711 3.63937 3.64695 Alpha virt. eigenvalues -- 3.65422 3.67756 3.68895 3.72185 3.73153 Alpha virt. eigenvalues -- 3.73633 3.78361 3.81733 3.82970 3.85064 Alpha virt. eigenvalues -- 3.88784 3.91458 3.94914 3.97960 4.02559 Alpha virt. eigenvalues -- 4.07461 4.10925 4.11655 4.13824 4.16805 Alpha virt. eigenvalues -- 4.19270 4.19615 4.20895 4.23282 4.27632 Alpha virt. eigenvalues -- 4.30443 4.39767 4.51301 4.55397 4.67175 Alpha virt. eigenvalues -- 4.70561 4.82747 4.96163 5.08504 5.30961 Alpha virt. eigenvalues -- 5.40974 6.05857 6.82160 6.88263 7.05796 Alpha virt. eigenvalues -- 7.25347 7.30285 23.67885 23.90317 23.94827 Alpha virt. eigenvalues -- 24.00812 24.03103 24.06521 24.13571 24.17764 Alpha virt. eigenvalues -- 24.19258 24.23946 50.05982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.127719 -0.072199 -0.004690 -0.061703 -0.061703 -0.530814 2 C -0.072199 5.374803 0.371002 0.436913 0.436913 0.112790 3 H -0.004690 0.371002 0.563782 -0.026338 -0.026338 0.011794 4 H -0.061703 0.436913 -0.026338 0.564327 -0.038826 -0.006871 5 H -0.061703 0.436913 -0.026338 -0.038826 0.564327 -0.006871 6 C -0.530814 0.112790 0.011794 -0.006871 -0.006871 6.425907 7 C 0.619430 0.018873 0.001425 -0.012332 -0.012332 0.165944 8 C -0.063051 0.070577 -0.002723 0.005687 0.005687 -0.252212 9 C -0.096032 -0.009286 -0.000387 0.001526 0.001526 -0.812405 10 C -0.069049 -0.011304 0.002063 -0.004625 -0.004625 0.655391 11 C -0.177574 -0.182817 -0.001681 0.015443 0.015443 -0.487872 12 H -0.001340 0.001060 -0.000043 0.000037 0.000037 -0.058100 13 H 0.003651 0.000086 0.000000 0.000000 0.000000 0.022770 14 C 0.036390 -0.006413 -0.000035 0.000445 0.000445 -0.047969 15 C 0.005401 0.000253 0.000001 -0.000009 -0.000009 0.023632 16 H -0.000016 -0.000002 0.000000 0.000000 0.000000 -0.000420 17 H 0.000135 0.000006 0.000000 0.000000 0.000000 -0.001573 18 H 0.000135 0.000006 0.000000 0.000000 0.000000 -0.001573 19 O 0.001519 0.000080 0.000000 0.000000 0.000000 0.013442 20 H -0.002130 0.001338 -0.000002 0.000022 0.000022 0.026071 21 H 0.008945 -0.013633 0.000146 -0.000678 -0.000678 -0.117914 22 H 0.416532 -0.027983 -0.005782 0.008433 -0.007699 -0.042440 23 H 0.416532 -0.027983 -0.005782 -0.007699 0.008433 -0.042440 7 8 9 10 11 12 1 C 0.619430 -0.063051 -0.096032 -0.069049 -0.177574 -0.001340 2 C 0.018873 0.070577 -0.009286 -0.011304 -0.182817 0.001060 3 H 0.001425 -0.002723 -0.000387 0.002063 -0.001681 -0.000043 4 H -0.012332 0.005687 0.001526 -0.004625 0.015443 0.000037 5 H -0.012332 0.005687 0.001526 -0.004625 0.015443 0.000037 6 C 0.165944 -0.252212 -0.812405 0.655391 -0.487872 -0.058100 7 C 6.398254 0.518389 -0.221760 0.153530 -1.212036 0.029618 8 C 0.518389 6.261357 0.235038 -1.604642 0.502377 -0.010262 9 C -0.221760 0.235038 6.740579 -0.430651 0.316828 0.018364 10 C 0.153530 -1.604642 -0.430651 9.347320 -1.605372 0.014481 11 C -1.212036 0.502377 0.316828 -1.605372 8.185592 0.340965 12 H 0.029618 -0.010262 0.018364 0.014481 0.340965 0.588625 13 H -0.005961 0.021279 -0.096021 0.362022 0.024254 -0.006743 14 C -0.131447 0.117715 -0.393257 0.226856 0.182539 -0.005703 15 C 0.039678 -0.236620 0.072190 0.138181 -0.037744 0.002052 16 H 0.000862 0.003327 0.002114 -0.011333 -0.003160 -0.000001 17 H -0.002404 0.015337 -0.007549 -0.030596 0.025023 -0.000005 18 H -0.002404 0.015337 -0.007549 -0.030596 0.025023 -0.000005 19 O 0.089876 0.097142 -0.075023 -0.170674 0.003419 0.000015 20 H -0.035582 0.383477 -0.038851 0.019563 -0.003365 0.000097 21 H 0.421375 -0.004879 0.028020 -0.008701 0.016380 -0.000445 22 H 0.005604 0.003961 0.002163 -0.016210 -0.023338 0.002335 23 H 0.005604 0.003961 0.002163 -0.016210 -0.023338 0.002335 13 14 15 16 17 18 1 C 0.003651 0.036390 0.005401 -0.000016 0.000135 0.000135 2 C 0.000086 -0.006413 0.000253 -0.000002 0.000006 0.000006 3 H 0.000000 -0.000035 0.000001 0.000000 0.000000 0.000000 4 H 0.000000 0.000445 -0.000009 0.000000 0.000000 0.000000 5 H 0.000000 0.000445 -0.000009 0.000000 0.000000 0.000000 6 C 0.022770 -0.047969 0.023632 -0.000420 -0.001573 -0.001573 7 C -0.005961 -0.131447 0.039678 0.000862 -0.002404 -0.002404 8 C 0.021279 0.117715 -0.236620 0.003327 0.015337 0.015337 9 C -0.096021 -0.393257 0.072190 0.002114 -0.007549 -0.007549 10 C 0.362022 0.226856 0.138181 -0.011333 -0.030596 -0.030596 11 C 0.024254 0.182539 -0.037744 -0.003160 0.025023 0.025023 12 H -0.006743 -0.005703 0.002052 -0.000001 -0.000005 -0.000005 13 H 0.588282 0.014854 -0.020332 0.000122 -0.000807 -0.000807 14 C 0.014854 5.613445 -0.217277 -0.056747 -0.020871 -0.020871 15 C -0.020332 -0.217277 5.547014 0.445392 0.388152 0.388152 16 H 0.000122 -0.056747 0.445392 0.509990 -0.021912 -0.021912 17 H -0.000807 -0.020871 0.388152 -0.021912 0.550806 -0.034863 18 H -0.000807 -0.020871 0.388152 -0.021912 -0.034863 0.550806 19 O 0.000292 0.224512 -0.020419 0.004122 0.002663 0.002663 20 H -0.000421 -0.015187 0.003892 -0.000023 0.000002 0.000002 21 H 0.000124 0.002410 -0.000084 0.000000 0.000000 0.000000 22 H -0.000020 0.000499 -0.000035 0.000000 0.000000 0.000000 23 H -0.000020 0.000499 -0.000035 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.001519 -0.002130 0.008945 0.416532 0.416532 2 C 0.000080 0.001338 -0.013633 -0.027983 -0.027983 3 H 0.000000 -0.000002 0.000146 -0.005782 -0.005782 4 H 0.000000 0.000022 -0.000678 0.008433 -0.007699 5 H 0.000000 0.000022 -0.000678 -0.007699 0.008433 6 C 0.013442 0.026071 -0.117914 -0.042440 -0.042440 7 C 0.089876 -0.035582 0.421375 0.005604 0.005604 8 C 0.097142 0.383477 -0.004879 0.003961 0.003961 9 C -0.075023 -0.038851 0.028020 0.002163 0.002163 10 C -0.170674 0.019563 -0.008701 -0.016210 -0.016210 11 C 0.003419 -0.003365 0.016380 -0.023338 -0.023338 12 H 0.000015 0.000097 -0.000445 0.002335 0.002335 13 H 0.000292 -0.000421 0.000124 -0.000020 -0.000020 14 C 0.224512 -0.015187 0.002410 0.000499 0.000499 15 C -0.020419 0.003892 -0.000084 -0.000035 -0.000035 16 H 0.004122 -0.000023 0.000000 0.000000 0.000000 17 H 0.002663 0.000002 0.000000 0.000000 0.000000 18 H 0.002663 0.000002 0.000000 0.000000 0.000000 19 O 8.283745 0.007798 0.000201 0.000000 0.000000 20 H 0.007798 0.534939 -0.005817 0.000021 0.000021 21 H 0.000201 -0.005817 0.581678 -0.000131 -0.000131 22 H 0.000000 0.000021 -0.000131 0.600217 -0.047384 23 H 0.000000 0.000021 -0.000131 -0.047384 0.600217 Mulliken charges: 1 1 C -0.496089 2 C -0.473082 3 H 0.123590 4 H 0.126250 5 H 0.126250 6 C 0.951734 7 C -0.832201 8 C -0.086261 9 C 0.768260 10 C -0.904818 11 C 0.105013 12 H 0.082627 13 H 0.093396 14 C 0.495170 15 C -0.521423 16 H 0.149598 17 H 0.138459 18 H 0.138459 19 O -0.465372 20 H 0.124113 21 H 0.093814 22 H 0.131257 23 H 0.131257 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.233575 2 C -0.096993 6 C 0.951734 7 C -0.738387 8 C 0.037852 9 C 0.768260 10 C -0.811422 11 C 0.187640 14 C 0.495170 15 C -0.094907 19 O -0.465372 Electronic spatial extent (au): = 2340.6832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6453 Y= -2.7293 Z= 0.0000 Tot= 3.8008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.3628 YY= -66.8764 ZZ= -68.4876 XY= 8.7577 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5461 YY= 0.0326 ZZ= -1.5787 XY= 8.7577 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1753 YYY= -25.1645 ZZZ= 0.0000 XYY= 31.2297 XXY= -7.4851 XXZ= 0.0000 XZZ= -1.1093 YZZ= 4.7791 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -496.2235 YYYY= -2591.9804 ZZZZ= -97.5180 XXXY= -45.6412 XXXZ= 0.0000 YYYX= 26.7809 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -548.9719 XXZZ= -104.3638 YYZZ= -443.6536 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -18.5600 N-N= 5.638480075486D+02 E-N=-2.205669890506D+03 KE= 4.616499477042D+02 Symmetry A' KE= 4.454843781788D+02 Symmetry A" KE= 1.616556952549D+01 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\C10H12O1\CESCHWARZ\30-Aug -2019\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C10H12O\\0,1\C\ C,1,1.527606409\H,2,1.091691627,1,110.1014545\H,2,1.092385016,1,111.74 05256,3,119.4612739,0\H,2,1.092385016,1,111.7405256,3,-119.4612739,0\C ,1,1.515899137,2,116.6445013,3,180.,0\C,6,1.397069064,1,123.1256698,2, 0.,0\C,7,1.388012366,6,121.0447069,1,180.,0\C,8,1.396209277,7,120.9017 325,6,0.,0\C,9,1.399989596,8,118.3061843,7,0.,0\C,6,1.399584586,7,117. 8472018,8,0.,0\H,11,1.085145112,6,119.3022394,7,180.,0\H,10,1.08269867 3,11,119.0189568,6,180.,0\C,9,1.495446823,8,118.8639857,7,180.,0\C,14, 1.516815141,9,118.9111874,8,180.,0\H,15,1.087826911,14,108.6996682,9,1 80.,0\H,15,1.093085633,14,110.9468077,9,-59.64737861,0\H,15,1.09308563 3,14,110.9468077,9,59.64737861,0\O,14,1.216588414,15,120.2891642,16,0. ,0\H,8,1.082647759,7,120.7536758,6,180.,0\H,7,1.082455164,6,120.054205 7,11,180.,0\H,1,1.095734901,2,109.1310761,3,57.28219357,0\H,1,1.095734 901,2,109.1310761,3,-57.28219357,0\\Version=EM64L-G09RevD.01\State=1-A '\HF=-463.6645318\RMSD=4.268e-09\Dipole=1.4710226,0.,-0.2687333\Quadru pole=-5.6441471,-1.1736919,6.817839,0.,1.9714322,0.\PG=CS [SG(C10H6O1) ,X(H6)]\\@ PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 21 minutes 59.4 seconds. File lengths (MBytes): RWF= 80 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 30 13:42:50 2019.