Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513799/Gau-19120.inp" -scrdir="/scratch/webmo-13362/513799/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19121. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,74=-5/1,2,3,8; 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; ------------- Neral C10H16O ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 O 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 7 B10 6 A9 5 D8 0 C 6 B11 5 A10 4 D9 0 H 12 B12 6 A11 5 D10 0 H 12 B13 6 A12 5 D11 0 H 12 B14 6 A13 5 D12 0 H 5 B15 4 A14 3 D13 0 H 5 B16 4 A15 3 D14 0 H 4 B17 3 A16 2 D15 0 H 4 B18 3 A17 2 D16 0 H 3 B19 2 A18 1 D17 0 C 2 B20 1 A19 3 D18 0 H 21 B21 2 A20 1 D19 0 H 21 B22 2 A21 1 D20 0 H 21 B23 2 A22 1 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.51094 B2 1.34223 B3 1.50407 B4 1.55536 B5 1.50959 B6 1.35487 B7 1.46753 B8 1.22327 B9 1.11283 B10 1.08941 B11 1.50545 B12 1.09378 B13 1.09853 B14 1.09867 B15 1.09721 B16 1.0927 B17 1.09664 B18 1.09539 B19 1.09143 B20 1.50966 B21 1.09255 B22 1.09907 B23 1.09908 B24 1.09443 B25 1.09942 B26 1.09935 A1 120.644 A2 128.7662 A3 111.56775 A4 112.17499 A5 124.04438 A6 126.47241 A7 126.77274 A8 113.74189 A9 118.76484 A10 115.78364 A11 112.5856 A12 110.51379 A13 110.33845 A14 108.62628 A15 107.966 A16 109.24695 A17 111.63375 A18 117.37179 A19 114.3072 A20 113.45132 A21 110.6784 A22 110.59324 A23 111.9087 A24 111.1431 A25 111.13681 D1 -179.92834 D2 115.48583 D3 -179.96492 D4 -85.37429 D5 -1.97412 D6 7.63678 D7 -172.3265 D8 -179.93214 D9 93.84751 D10 -175.20808 D11 -53.71227 D12 63.44515 D13 -58.95997 D14 58.4662 D15 -125.93498 D16 -7.63495 D17 -0.53097 D18 179.69027 D19 179.48249 D20 -59.28447 D21 58.22271 D22 0.34596 D23 121.26805 D24 -120.50425 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 1.510938 3 6 0 1.154788 0.000000 2.195076 4 6 0 1.367290 -0.001467 3.684053 5 6 0 2.065053 -1.307243 4.160730 6 6 0 2.284383 -1.323520 5.654215 7 6 0 3.355739 -0.767509 6.269623 8 6 0 4.489007 -0.102298 5.616284 9 8 0 4.590983 0.173245 4.428824 10 1 0 5.317149 0.158843 6.312251 11 1 0 3.428089 -0.830561 7.354801 12 6 0 1.209936 -1.995847 6.466574 13 1 0 1.378615 -1.904896 7.543435 14 1 0 0.225423 -1.569314 6.230844 15 1 0 1.150516 -3.063056 6.212393 16 1 0 1.440031 -2.162756 3.875574 17 1 0 3.021529 -1.388202 3.638620 18 1 0 2.019345 0.836958 3.956980 19 1 0 0.425177 0.132632 4.226574 20 1 0 2.080515 -0.008982 1.616994 21 6 0 -1.375812 0.007437 2.132358 22 1 0 -1.359558 -0.001703 3.224750 23 1 0 -1.940917 0.894517 1.813461 24 1 0 -1.955868 -0.864067 1.797705 25 1 0 1.015371 -0.006131 -0.408363 26 1 0 -0.532230 -0.876465 -0.396558 27 1 0 -0.520491 0.883469 -0.396423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510938 0.000000 3 C 2.480301 1.342229 0.000000 4 C 3.929597 2.567472 1.504066 0.000000 5 C 4.825454 3.604820 2.530072 1.555360 0.000000 6 C 6.240214 4.912928 3.872123 2.543703 1.509592 7 C 7.152498 5.873256 4.694166 3.350511 2.530733 8 C 7.190570 6.084037 4.778300 3.672710 3.073448 9 O 6.381350 5.442536 4.102083 3.313217 2.940075 10 H 8.254806 7.165885 5.856758 4.747053 4.165883 11 H 8.156882 6.825859 5.699166 4.290534 3.505307 12 C 6.874877 5.477744 4.715098 3.427059 2.553883 13 H 7.901431 6.474583 5.681872 4.303254 3.503009 14 H 6.429384 4.979063 4.428757 3.201273 2.781778 15 H 7.021384 5.727973 5.051848 3.976534 2.851066 16 H 4.665970 3.513218 2.753716 2.170977 1.097210 17 H 4.929127 3.947628 2.737818 2.159075 1.092703 18 H 4.520613 3.280453 2.133604 1.096641 2.154345 19 H 4.249976 2.751916 2.162616 1.095394 2.183293 20 H 2.635013 2.083236 1.091435 2.186659 2.855926 21 C 2.537689 1.509661 2.531388 3.151578 4.205024 22 H 3.499631 2.187590 2.717014 2.765259 3.782651 23 H 2.802849 2.158435 3.244870 3.904630 5.138601 24 H 2.793524 2.157375 3.252798 3.917367 4.684879 25 H 1.094429 2.171343 2.607176 4.107522 4.865320 26 H 1.099417 2.165641 3.214154 4.585323 5.263110 27 H 1.099354 2.165515 3.209819 4.582261 5.679075 6 7 8 9 10 6 C 0.000000 7 C 1.354872 0.000000 8 C 2.520553 1.467533 0.000000 9 O 3.010365 2.408192 1.223268 0.000000 10 H 3.439197 2.169580 1.112827 2.018619 0.000000 11 H 2.107857 1.089413 2.162950 3.304738 2.373684 12 C 1.505452 2.480337 3.880828 4.504317 4.640658 13 H 2.174296 2.612520 4.078946 4.933435 4.613770 14 H 2.152262 3.231605 4.550600 5.034074 5.377622 15 H 2.150163 3.183680 4.501883 5.048919 5.267963 16 H 2.140283 3.368697 4.070849 3.961248 5.134127 17 H 2.147136 2.723809 2.778164 2.350686 3.848574 18 H 2.760167 3.115860 3.120052 2.697495 4.108851 19 H 2.759563 3.684087 4.301302 4.170910 5.318094 20 H 4.250733 4.883494 4.669460 3.773863 5.705208 21 C 5.250900 6.332856 6.822454 6.395615 7.892411 22 H 4.574692 5.664956 6.319435 6.073660 7.357775 23 H 6.125704 7.118587 7.536513 7.072912 8.570873 24 H 5.750087 6.944101 7.529824 7.131624 8.621151 25 H 6.332516 7.117058 6.954981 6.017936 7.981176 26 H 6.689172 7.717910 7.871875 7.115723 8.960760 27 H 7.024838 7.885877 7.887931 7.065026 8.922412 11 12 13 14 15 11 H 0.000000 12 C 2.658391 0.000000 13 H 2.321663 1.093779 0.000000 14 H 3.473629 1.098529 1.779147 0.000000 15 H 3.387693 1.098669 1.779055 1.757101 0.000000 16 H 4.222811 2.606546 3.677426 2.715647 2.520929 17 H 3.779717 3.412979 4.267753 3.817150 3.595850 18 H 4.038609 3.870141 4.559710 3.765469 4.588231 19 H 4.441961 3.188083 4.007759 2.636972 3.831713 20 H 5.950914 5.312623 6.261777 5.211872 5.595530 21 C 7.145181 5.429978 6.365818 4.674150 5.697100 22 H 6.376981 4.592203 5.456260 3.742481 4.959674 23 H 7.906236 6.319299 7.189479 5.502433 6.676073 24 H 7.737533 5.753397 6.724248 4.990804 5.828778 25 H 8.171145 7.159720 8.183419 6.866340 7.293659 26 H 8.704585 7.168733 8.231190 6.706454 7.161777 27 H 8.866265 7.641045 8.626872 7.105856 7.876787 16 17 18 19 20 16 H 0.000000 17 H 1.776856 0.000000 18 H 3.056226 2.461110 0.000000 19 H 2.534154 3.065888 1.763555 0.000000 20 H 3.185929 2.621969 2.488954 3.093558 0.000000 21 C 3.959483 4.853168 3.942643 2.764955 3.494577 22 H 3.596028 4.613847 3.557597 2.051092 3.797240 23 H 5.003003 5.759156 4.503517 3.464388 4.126358 24 H 4.187632 5.332744 4.833039 3.544318 4.129917 25 H 4.814923 4.723649 4.557958 4.674422 2.288365 26 H 4.878060 5.401271 5.329132 4.827862 3.410770 27 H 5.601169 5.829919 5.040342 4.778090 3.408159 21 22 23 24 25 21 C 0.000000 22 H 1.092551 0.000000 23 H 1.099068 1.770008 0.000000 24 H 1.099080 1.770795 1.758718 0.000000 25 H 3.489012 4.340486 3.806220 3.798822 0.000000 26 H 2.808618 3.816222 3.163062 2.615663 1.775581 27 H 2.809580 3.821054 2.627036 3.150934 1.774937 26 27 26 H 0.000000 27 H 1.759973 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.029061 -0.932998 0.482141 2 6 0 -2.854360 -0.149989 -0.056291 3 6 0 -1.612526 -0.656586 -0.003500 4 6 0 -0.324062 -0.042808 -0.478211 5 6 0 0.648707 0.230697 0.704185 6 6 0 1.946838 0.847921 0.242927 7 6 0 3.010195 0.135088 -0.200715 8 6 0 3.110725 -1.327141 -0.274431 9 8 0 2.213662 -2.133946 -0.072618 10 1 0 4.126303 -1.693380 -0.544347 11 1 0 3.906725 0.669908 -0.512200 12 6 0 2.007046 2.351675 0.281475 13 1 0 2.935904 2.745861 -0.140655 14 1 0 1.161939 2.785058 -0.270556 15 1 0 1.914454 2.711165 1.315529 16 1 0 0.156232 0.907260 1.413833 17 1 0 0.841546 -0.719225 1.208627 18 1 0 0.177791 -0.738711 -1.161207 19 1 0 -0.499251 0.884727 -1.033976 20 1 0 -1.491653 -1.642725 0.448329 21 6 0 -3.218037 1.194888 -0.637773 22 1 0 -2.357536 1.752702 -1.014667 23 1 0 -3.931047 1.079558 -1.466185 24 1 0 -3.719229 1.818965 0.115428 25 1 0 -3.721505 -1.899226 0.893952 26 1 0 -4.548321 -0.374590 1.274142 27 1 0 -4.774437 -1.120261 -0.303942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8025033 0.4919947 0.4075597 Standard basis: 6-31G(d) (6D, 7F) There are 197 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 583.7035379890 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 197 RedAO= T EigKep= 1.85D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -465.890716966 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 197 NBasis= 197 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 197 NOA= 42 NOB= 42 NVA= 155 NVB= 155 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= 27 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 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 2.17D-13 3.33D-08 XBig12= 3.70D+01 2.73D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.17D-13 3.33D-08 XBig12= 1.18D-01 2.20D-01. 3 vectors produced by pass 2 Test12= 2.17D-13 3.33D-08 XBig12= 4.18D-04 7.77D-03. 3 vectors produced by pass 3 Test12= 2.17D-13 3.33D-08 XBig12= 1.41D-06 3.28D-04. 3 vectors produced by pass 4 Test12= 2.17D-13 3.33D-08 XBig12= 3.44D-09 1.87D-05. 3 vectors produced by pass 5 Test12= 2.17D-13 3.33D-08 XBig12= 6.40D-12 8.63D-07. 2 vectors produced by pass 6 Test12= 2.17D-13 3.33D-08 XBig12= 1.87D-14 6.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 163.4506 Anisotropy = 39.9894 XX= 171.6911 YX= 16.1678 ZX= -11.5754 XY= 11.0329 YY= 167.2672 ZY= -12.5838 XZ= -9.0872 YZ= -13.2164 ZZ= 151.3934 Eigenvalues: 143.8764 156.3651 190.1101 2 C Isotropic = 63.7452 Anisotropy = 144.8772 XX= 51.5469 YX= -28.4378 ZX= 29.2400 XY= -20.0918 YY= 16.9504 ZY= 70.8281 XZ= 26.2783 YZ= 71.3111 ZZ= 122.7383 Eigenvalues: -32.7462 63.6518 160.3300 3 C Isotropic = 67.9294 Anisotropy = 109.2743 XX= 80.7844 YX= -15.6316 ZX= 22.1984 XY= -18.4440 YY= 14.5628 ZY= 61.4646 XZ= 17.1893 YZ= 61.8003 ZZ= 108.4409 Eigenvalues: -21.6331 84.6423 140.7789 4 C Isotropic = 159.8011 Anisotropy = 16.2384 XX= 165.7971 YX= 12.3766 ZX= -2.7032 XY= 9.7921 YY= 144.1704 ZY= 6.4743 XZ= 0.7878 YZ= -0.0605 ZZ= 169.4359 Eigenvalues: 139.1332 169.6434 170.6267 5 C Isotropic = 152.1382 Anisotropy = 25.9206 XX= 162.4285 YX= 16.4499 ZX= -3.7008 XY= 12.2712 YY= 135.5761 ZY= -3.7714 XZ= -1.6369 YZ= 1.5684 ZZ= 158.4101 Eigenvalues: 129.3429 157.6532 169.4186 6 C Isotropic = 30.5025 Anisotropy = 196.7252 XX= 17.2068 YX= -8.5404 ZX= 59.4579 XY= -22.5800 YY= -63.2482 ZY= -0.0673 XZ= 57.9869 YZ= -1.6388 ZZ= 137.5490 Eigenvalues: -66.7485 -3.3965 161.6526 7 C Isotropic = 71.8797 Anisotropy = 96.1472 XX= 58.1501 YX= -58.1385 ZX= 26.8934 XY= -56.4072 YY= 35.1648 ZY= 13.0218 XZ= 34.9069 YZ= 14.4278 ZZ= 122.3244 Eigenvalues: -18.3287 97.9901 135.9779 8 C Isotropic = 11.8533 Anisotropy = 140.7046 XX= -35.8810 YX= 29.2147 ZX= 37.1465 XY= 27.3074 YY= -24.7275 ZY= -12.1254 XZ= 34.7210 YZ= -15.7189 ZZ= 96.1685 Eigenvalues: -67.4114 -2.6850 105.6564 9 O Isotropic = -278.1421 Anisotropy = 988.4971 XX= -570.8272 YX= -265.4999 ZX= 221.1535 XY= -278.2230 YY= -602.5762 ZY= 43.8448 XZ= 163.5279 YZ= -38.3120 ZZ= 338.9770 Eigenvalues: -874.2521 -341.0303 380.8559 10 H Isotropic = 22.4773 Anisotropy = 3.8849 XX= 23.6986 YX= -3.4376 ZX= -0.9163 XY= 0.5401 YY= 23.1969 ZY= -0.0523 XZ= -0.8689 YZ= 0.4694 ZZ= 20.5365 Eigenvalues: 20.2900 22.0747 25.0672 11 H Isotropic = 26.4385 Anisotropy = 6.6114 XX= 28.2459 YX= -3.4888 ZX= -0.5690 XY= -3.4357 YY= 25.5143 ZY= 1.4798 XZ= -0.5075 YZ= 0.9535 ZZ= 25.5553 Eigenvalues: 22.9551 25.5143 30.8461 12 C Isotropic = 162.5537 Anisotropy = 38.6145 XX= 154.5608 YX= 6.3742 ZX= -6.2239 XY= 10.8005 YY= 185.9298 ZY= -1.6721 XZ= -8.4521 YZ= 0.0573 ZZ= 147.1706 Eigenvalues: 142.2864 157.0781 188.2968 13 H Isotropic = 30.6335 Anisotropy = 7.5432 XX= 32.7658 YX= 1.3271 ZX= -2.3258 XY= 4.0511 YY= 31.5171 ZY= -1.4316 XZ= -2.4198 YZ= -0.5057 ZZ= 27.6177 Eigenvalues: 26.6894 29.5489 35.6623 14 H Isotropic = 30.0477 Anisotropy = 4.9412 XX= 31.2519 YX= 0.0224 ZX= 1.7586 XY= -1.1106 YY= 31.6334 ZY= -1.8695 XZ= 2.0844 YZ= -2.3316 ZZ= 27.2577 Eigenvalues: 25.9234 30.8778 33.3418 15 H Isotropic = 30.2365 Anisotropy = 6.6472 XX= 28.4251 YX= 1.7588 ZX= -0.1392 XY= 0.7246 YY= 30.4820 ZY= 3.3907 XZ= -0.1531 YZ= 3.3828 ZZ= 31.8023 Eigenvalues: 26.9246 29.1169 34.6679 16 H Isotropic = 30.6111 Anisotropy = 3.9701 XX= 30.5289 YX= 0.6202 ZX= -0.6642 XY= 2.4355 YY= 30.1425 ZY= 1.6472 XZ= -1.4255 YZ= 3.4382 ZZ= 31.1619 Eigenvalues: 27.0736 31.5018 33.2579 17 H Isotropic = 28.7114 Anisotropy = 4.7549 XX= 28.6617 YX= -0.2429 ZX= 0.2489 XY= -1.6276 YY= 30.0983 ZY= -1.8357 XZ= -0.0298 YZ= -3.3184 ZZ= 27.3743 Eigenvalues: 25.7668 28.4860 31.8814 18 H Isotropic = 29.9886 Anisotropy = 5.9500 XX= 30.9188 YX= -1.1264 ZX= -1.4059 XY= -1.5028 YY= 29.0863 ZY= 2.6056 XZ= -0.7726 YZ= 4.3241 ZZ= 29.9607 Eigenvalues: 26.0155 29.9951 33.9552 19 H Isotropic = 30.1318 Anisotropy = 5.6384 XX= 32.6287 YX= 0.7477 ZX= 1.0895 XY= -1.1771 YY= 29.3246 ZY= -2.0699 XZ= 2.7755 YZ= -3.9886 ZZ= 28.4420 Eigenvalues: 25.5633 30.9413 33.8907 20 H Isotropic = 26.5981 Anisotropy = 6.4805 XX= 30.8600 YX= 0.0466 ZX= -0.5178 XY= 0.5559 YY= 25.7821 ZY= -0.0444 XZ= -0.5977 YZ= -0.1009 ZZ= 23.1520 Eigenvalues: 23.1109 25.7649 30.9184 21 C Isotropic = 172.3209 Anisotropy = 23.1960 XX= 159.6713 YX= -4.2663 ZX= 4.2398 XY= 1.4857 YY= 184.6126 ZY= -7.2026 XZ= 1.0004 YZ= -6.1211 ZZ= 172.6787 Eigenvalues: 159.1629 170.0148 187.7849 22 H Isotropic = 30.2302 Anisotropy = 5.9874 XX= 33.2027 YX= -0.2627 ZX= -0.5116 XY= 2.3191 YY= 30.9046 ZY= -3.0426 XZ= -1.4471 YZ= -2.7962 ZZ= 26.5834 Eigenvalues: 25.0905 31.3784 34.2218 23 H Isotropic = 30.8396 Anisotropy = 8.1569 XX= 31.3349 YX= 0.1666 ZX= 3.6014 XY= -0.2781 YY= 28.6764 ZY= -1.4065 XZ= 4.6628 YZ= -1.5973 ZZ= 32.5076 Eigenvalues: 27.1165 29.1248 36.2776 24 H Isotropic = 30.8517 Anisotropy = 7.4836 XX= 29.8916 YX= -1.7432 ZX= -2.1077 XY= -2.8265 YY= 32.9888 ZY= 2.4374 XZ= -2.3117 YZ= 2.3628 ZZ= 29.6748 Eigenvalues: 27.5619 29.1525 35.8408 25 H Isotropic = 30.6074 Anisotropy = 6.4714 XX= 30.1447 YX= 1.6194 ZX= -1.0711 XY= -0.9572 YY= 33.4862 ZY= -2.8569 XZ= 0.1084 YZ= -3.2206 ZZ= 28.1911 Eigenvalues: 26.7812 30.1193 34.9216 26 H Isotropic = 30.5390 Anisotropy = 7.0310 XX= 31.1217 YX= -0.9579 ZX= -3.6961 XY= -0.1506 YY= 29.1759 ZY= 0.4441 XZ= -4.0880 YZ= 0.7797 ZZ= 31.3195 Eigenvalues: 27.3268 29.0639 35.2264 27 H Isotropic = 30.5102 Anisotropy = 7.4015 XX= 32.9114 YX= 2.2416 ZX= 2.9344 XY= 3.0524 YY= 29.3973 ZY= 0.4137 XZ= 2.5549 YZ= 0.3806 ZZ= 29.2219 Eigenvalues: 27.1665 28.9195 35.4445 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13478 -10.26576 -10.22286 -10.19585 -10.18802 Alpha occ. eigenvalues -- -10.18663 -10.18562 -10.18397 -10.17799 -10.17462 Alpha occ. eigenvalues -- -10.17124 -1.02736 -0.83104 -0.80448 -0.75309 Alpha occ. eigenvalues -- -0.71919 -0.68745 -0.67902 -0.62032 -0.59659 Alpha occ. eigenvalues -- -0.51960 -0.50399 -0.48914 -0.46508 -0.44775 Alpha occ. eigenvalues -- -0.43841 -0.43249 -0.42471 -0.41868 -0.39425 Alpha occ. eigenvalues -- -0.39159 -0.38400 -0.38057 -0.37155 -0.36846 Alpha occ. eigenvalues -- -0.36327 -0.34894 -0.33529 -0.31880 -0.25982 Alpha occ. eigenvalues -- -0.24298 -0.22686 Alpha virt. eigenvalues -- -0.05552 0.03349 0.07604 0.08306 0.10349 Alpha virt. eigenvalues -- 0.10981 0.12705 0.13099 0.14718 0.15195 Alpha virt. eigenvalues -- 0.16368 0.16872 0.17553 0.17885 0.17959 Alpha virt. eigenvalues -- 0.18848 0.20436 0.20945 0.22768 0.23641 Alpha virt. eigenvalues -- 0.24409 0.25081 0.26762 0.27907 0.29810 Alpha virt. eigenvalues -- 0.33986 0.37783 0.43270 0.45458 0.49580 Alpha virt. eigenvalues -- 0.51255 0.52097 0.53359 0.54288 0.54438 Alpha virt. eigenvalues -- 0.54858 0.55803 0.56691 0.56900 0.59853 Alpha virt. eigenvalues -- 0.61993 0.63555 0.64837 0.67371 0.67557 Alpha virt. eigenvalues -- 0.69353 0.70078 0.70931 0.73347 0.74182 Alpha virt. eigenvalues -- 0.74939 0.76610 0.77302 0.80265 0.80714 Alpha virt. eigenvalues -- 0.82528 0.83586 0.84037 0.85557 0.87051 Alpha virt. eigenvalues -- 0.87865 0.89286 0.89467 0.90354 0.90755 Alpha virt. eigenvalues -- 0.92023 0.92156 0.95030 0.95336 0.97079 Alpha virt. eigenvalues -- 0.97974 0.98377 0.99206 1.01707 1.04036 Alpha virt. eigenvalues -- 1.07390 1.10267 1.13931 1.18416 1.20240 Alpha virt. eigenvalues -- 1.22070 1.24230 1.28965 1.32828 1.35147 Alpha virt. eigenvalues -- 1.39918 1.41397 1.42957 1.44709 1.45858 Alpha virt. eigenvalues -- 1.48575 1.52828 1.53732 1.58770 1.62104 Alpha virt. eigenvalues -- 1.72915 1.73949 1.77225 1.81005 1.82881 Alpha virt. eigenvalues -- 1.83554 1.85057 1.85477 1.86620 1.88429 Alpha virt. eigenvalues -- 1.89744 1.90519 1.91889 1.96655 1.97285 Alpha virt. eigenvalues -- 2.01066 2.03941 2.04757 2.07415 2.08923 Alpha virt. eigenvalues -- 2.12406 2.13967 2.19291 2.21326 2.22744 Alpha virt. eigenvalues -- 2.25660 2.26638 2.28876 2.29726 2.35286 Alpha virt. eigenvalues -- 2.37206 2.39609 2.42075 2.42952 2.46280 Alpha virt. eigenvalues -- 2.49355 2.50104 2.54268 2.56060 2.58234 Alpha virt. eigenvalues -- 2.66584 2.69222 2.73015 2.77341 2.87327 Alpha virt. eigenvalues -- 2.90202 2.94802 3.06292 3.17119 3.90081 Alpha virt. eigenvalues -- 4.07998 4.11093 4.17711 4.22083 4.28792 Alpha virt. eigenvalues -- 4.31238 4.33742 4.49566 4.55128 4.58982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176676 0.364130 -0.025465 0.007034 -0.000091 0.000002 2 C 0.364130 4.600260 0.716519 -0.024466 -0.001670 -0.000010 3 C -0.025465 0.716519 4.927643 0.362629 -0.042909 0.004144 4 C 0.007034 -0.024466 0.362629 5.077522 0.342532 -0.029171 5 C -0.000091 -0.001670 -0.042909 0.342532 5.165426 0.375785 6 C 0.000002 -0.000010 0.004144 -0.029171 0.375785 4.665070 7 C -0.000000 -0.000001 0.000164 -0.002228 -0.051141 0.626272 8 C 0.000000 0.000000 -0.000028 -0.000182 -0.010672 -0.024273 9 O -0.000000 -0.000003 -0.000524 -0.002791 -0.005887 -0.007201 10 H 0.000000 -0.000000 -0.000002 -0.000077 0.000228 0.005338 11 H 0.000000 -0.000000 0.000003 -0.000125 0.006373 -0.037519 12 C 0.000000 0.000004 -0.000041 -0.001555 -0.071293 0.366188 13 H 0.000000 -0.000000 0.000002 -0.000089 0.004671 -0.030223 14 H -0.000000 0.000004 -0.000119 0.000879 -0.000777 -0.031601 15 H 0.000000 -0.000001 0.000007 0.000036 -0.002764 -0.026391 16 H -0.000059 0.001141 0.001392 -0.040041 0.352353 -0.038744 17 H 0.000001 0.000047 -0.002997 -0.032378 0.352620 -0.019211 18 H -0.000185 0.000363 -0.027530 0.365224 -0.041282 -0.005482 19 H 0.000052 -0.006725 -0.038056 0.361041 -0.041595 -0.002504 20 H -0.016909 -0.034862 0.353192 -0.061349 -0.002394 0.000004 21 C -0.089452 0.378761 -0.047593 -0.020961 0.000388 -0.000006 22 H 0.005251 -0.023899 -0.006583 0.002482 -0.000158 0.000001 23 H -0.002173 -0.032442 0.000236 0.000287 -0.000025 0.000000 24 H -0.001959 -0.031751 -0.000446 0.000681 0.000050 -0.000002 25 H 0.363686 -0.028883 -0.004724 -0.000003 -0.000003 0.000000 26 H 0.362730 -0.032849 -0.001373 -0.000121 0.000016 -0.000000 27 H 0.362623 -0.032496 -0.001522 -0.000219 -0.000004 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 2 C -0.000001 0.000000 -0.000003 -0.000000 -0.000000 0.000004 3 C 0.000164 -0.000028 -0.000524 -0.000002 0.000003 -0.000041 4 C -0.002228 -0.000182 -0.002791 -0.000077 -0.000125 -0.001555 5 C -0.051141 -0.010672 -0.005887 0.000228 0.006373 -0.071293 6 C 0.626272 -0.024273 -0.007201 0.005338 -0.037519 0.366188 7 C 5.235971 0.330954 -0.075121 -0.113307 0.327826 -0.034867 8 C 0.330954 4.625419 0.533494 0.347987 -0.033447 0.005331 9 O -0.075121 0.533494 8.007285 -0.055897 0.003470 0.000012 10 H -0.113307 0.347987 -0.055897 0.712255 0.003842 -0.000232 11 H 0.327826 -0.033447 0.003470 0.003842 0.612862 -0.013410 12 C -0.034867 0.005331 0.000012 -0.000232 -0.013410 5.182465 13 H -0.004496 0.000084 0.000001 -0.000003 0.007385 0.365391 14 H -0.000131 -0.000121 0.000004 0.000003 0.000192 0.362445 15 H -0.001439 -0.000153 0.000004 0.000005 0.000246 0.360465 16 H 0.004564 0.000208 0.000489 0.000015 -0.000140 -0.007711 17 H -0.014776 0.002359 0.016854 0.000346 -0.000029 0.004830 18 H 0.000597 0.000994 0.008624 0.000195 -0.000029 -0.000129 19 H -0.000198 0.000080 0.000118 0.000003 -0.000004 0.001469 20 H -0.000003 -0.000013 0.000312 0.000001 -0.000000 -0.000002 21 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000006 22 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000009 23 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 24 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 25 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 0.000000 -0.000059 0.000001 -0.000185 2 C -0.000000 0.000004 -0.000001 0.001141 0.000047 0.000363 3 C 0.000002 -0.000119 0.000007 0.001392 -0.002997 -0.027530 4 C -0.000089 0.000879 0.000036 -0.040041 -0.032378 0.365224 5 C 0.004671 -0.000777 -0.002764 0.352353 0.352620 -0.041282 6 C -0.030223 -0.031601 -0.026391 -0.038744 -0.019211 -0.005482 7 C -0.004496 -0.000131 -0.001439 0.004564 -0.014776 0.000597 8 C 0.000084 -0.000121 -0.000153 0.000208 0.002359 0.000994 9 O 0.000001 0.000004 0.000004 0.000489 0.016854 0.008624 10 H -0.000003 0.000003 0.000005 0.000015 0.000346 0.000195 11 H 0.007385 0.000192 0.000246 -0.000140 -0.000029 -0.000029 12 C 0.365391 0.362445 0.360465 -0.007711 0.004830 -0.000129 13 H 0.549558 -0.027316 -0.026446 0.000196 -0.000169 0.000009 14 H -0.027316 0.558174 -0.032722 0.000334 0.000011 0.000059 15 H -0.026446 -0.032722 0.555171 0.003798 0.000096 -0.000004 16 H 0.000196 0.000334 0.003798 0.616136 -0.032019 0.006044 17 H -0.000169 0.000011 0.000096 -0.032019 0.539662 -0.005807 18 H 0.000009 0.000059 -0.000004 0.006044 -0.005807 0.566265 19 H -0.000109 0.002563 0.000012 -0.004365 0.005388 -0.034817 20 H -0.000000 0.000001 0.000001 -0.000074 0.004075 -0.002457 21 C 0.000000 -0.000006 0.000000 0.000243 -0.000000 0.000423 22 H 0.000000 0.000094 -0.000000 -0.000004 0.000002 -0.000148 23 H 0.000000 -0.000000 -0.000000 0.000005 0.000000 0.000040 24 H -0.000000 0.000000 0.000000 -0.000051 0.000001 -0.000021 25 H 0.000000 -0.000000 0.000000 -0.000002 0.000002 -0.000010 26 H -0.000000 0.000000 0.000000 -0.000007 -0.000000 -0.000004 27 H 0.000000 0.000000 -0.000000 0.000002 0.000000 0.000018 19 20 21 22 23 24 1 C 0.000052 -0.016909 -0.089452 0.005251 -0.002173 -0.001959 2 C -0.006725 -0.034862 0.378761 -0.023899 -0.032442 -0.031751 3 C -0.038056 0.353192 -0.047593 -0.006583 0.000236 -0.000446 4 C 0.361041 -0.061349 -0.020961 0.002482 0.000287 0.000681 5 C -0.041595 -0.002394 0.000388 -0.000158 -0.000025 0.000050 6 C -0.002504 0.000004 -0.000006 0.000001 0.000000 -0.000002 7 C -0.000198 -0.000003 0.000000 -0.000000 0.000000 0.000000 8 C 0.000080 -0.000013 -0.000000 -0.000000 0.000000 -0.000000 9 O 0.000118 0.000312 -0.000000 -0.000000 -0.000000 0.000000 10 H 0.000003 0.000001 -0.000000 -0.000000 0.000000 -0.000000 11 H -0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000000 12 C 0.001469 -0.000002 -0.000006 -0.000009 0.000000 0.000000 13 H -0.000109 -0.000000 0.000000 0.000000 0.000000 -0.000000 14 H 0.002563 0.000001 -0.000006 0.000094 -0.000000 0.000000 15 H 0.000012 0.000001 0.000000 -0.000000 -0.000000 0.000000 16 H -0.004365 -0.000074 0.000243 -0.000004 0.000005 -0.000051 17 H 0.005388 0.004075 -0.000000 0.000002 0.000000 0.000001 18 H -0.034817 -0.002457 0.000423 -0.000148 0.000040 -0.000021 19 H 0.610220 0.005419 0.002300 0.007653 -0.000189 -0.000174 20 H 0.005419 0.614716 0.007667 -0.000043 -0.000171 -0.000178 21 C 0.002300 0.007667 5.189014 0.359481 0.364882 0.363624 22 H 0.007653 -0.000043 0.359481 0.563597 -0.028393 -0.028702 23 H -0.000189 -0.000171 0.364882 -0.028393 0.578625 -0.037657 24 H -0.000174 -0.000178 0.363624 -0.028702 -0.037657 0.582266 25 H 0.000013 0.008698 0.005210 -0.000187 -0.000042 -0.000031 26 H 0.000001 0.000271 -0.001096 -0.000053 -0.000897 0.004831 27 H -0.000000 0.000272 -0.000768 -0.000033 0.004809 -0.000895 25 26 27 1 C 0.363686 0.362730 0.362623 2 C -0.028883 -0.032849 -0.032496 3 C -0.004724 -0.001373 -0.001522 4 C -0.000003 -0.000121 -0.000219 5 C -0.000003 0.000016 -0.000004 6 C 0.000000 -0.000000 0.000000 7 C 0.000000 0.000000 -0.000000 8 C 0.000000 -0.000000 0.000000 9 O -0.000000 0.000000 -0.000000 10 H -0.000000 -0.000000 -0.000000 11 H 0.000000 -0.000000 0.000000 12 C -0.000000 0.000000 -0.000000 13 H 0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 16 H -0.000002 -0.000007 0.000002 17 H 0.000002 -0.000000 0.000000 18 H -0.000010 -0.000004 0.000018 19 H 0.000013 0.000001 -0.000000 20 H 0.008698 0.000271 0.000272 21 C 0.005210 -0.001096 -0.000768 22 H -0.000187 -0.000053 -0.000033 23 H -0.000042 -0.000897 0.004809 24 H -0.000031 0.004831 -0.000895 25 H 0.557438 -0.027500 -0.027435 26 H -0.027500 0.588116 -0.039304 27 H -0.027435 -0.039304 0.586002 Mulliken charges: 1 1 C -0.505891 2 C 0.188828 3 C -0.166019 4 C -0.304591 5 C -0.327776 6 C 0.209532 7 C -0.228639 8 C 0.221978 9 O -0.423241 10 H 0.099300 11 H 0.122504 12 C -0.519346 13 H 0.161553 14 H 0.168031 15 H 0.170078 16 H 0.136298 17 H 0.181093 18 H 0.169052 19 H 0.132405 20 H 0.123829 21 C -0.512106 22 H 0.149651 23 H 0.153103 24 H 0.150414 25 H 0.153771 26 H 0.147239 27 H 0.148950 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055931 2 C 0.188828 3 C -0.042190 4 C -0.003134 5 C -0.010385 6 C 0.209532 7 C -0.106135 8 C 0.321278 9 O -0.423241 12 C -0.019684 21 C -0.058938 Electronic spatial extent (au): = 2778.7706 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1994 Y= 3.0005 Z= 0.0398 Tot= 3.0074 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1614 YY= -71.2662 ZZ= -68.4579 XY= 4.3065 XZ= -0.9536 YZ= -0.0521 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8004 YY= -4.3043 ZZ= -1.4961 XY= 4.3065 XZ= -0.9536 YZ= -0.0521 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.4113 YYY= 11.8091 ZZZ= 0.8031 XYY= -4.4688 XXY= 4.2170 XXZ= -6.0233 XZZ= 2.9225 YZZ= -2.1941 YYZ= 2.0732 XYZ= 2.1439 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2676.4238 YYYY= -777.2020 ZZZZ= -183.2494 XXXY= -26.7810 XXXZ= -20.3929 YYYX= 27.0787 YYYZ= -0.3687 ZZZX= 2.4864 ZZZY= 3.8659 XXYY= -601.6637 XXZZ= -502.6570 YYZZ= -149.8124 XXYZ= 4.0453 YYXZ= -3.9371 ZZXY= -8.9469 N-N= 5.837035379890D+02 E-N=-2.247844907461D+03 KE= 4.613276337432D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\SP\RB3LYP\6-31G(d)\C10H16O1\ZDANOVSKAIA\23-Aug-2 020\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\Neral C10H16O\\0,1\C\C ,1,1.510938302\C,2,1.342229151,1,120.6440034\C,3,1.504065639,2,128.766 1985,1,-179.9283391,0\C,4,1.555360027,3,111.5677515,2,115.4858259,0\C, 5,1.509592164,4,112.1749913,3,-179.9649231,0\C,6,1.354871662,5,124.044 3845,4,-85.37428595,0\C,7,1.467533297,6,126.4724119,5,-1.97412231,0\O, 8,1.22326809,7,126.7727377,6,7.63678483,0\H,8,1.112827177,7,113.741891 4,6,-172.3264965,0\H,7,1.089413319,6,118.7648417,5,-179.9321409,0\C,6, 1.505452438,5,115.783642,4,93.84750554,0\H,12,1.093779468,6,112.585597 3,5,-175.2080796,0\H,12,1.098528512,6,110.5137864,5,-53.71226924,0\H,1 2,1.098669201,6,110.3384501,5,63.4451501,0\H,5,1.097209826,4,108.62628 27,3,-58.95997293,0\H,5,1.092703261,4,107.9659983,3,58.46619939,0\H,4, 1.096640759,3,109.2469478,2,-125.9349827,0\H,4,1.095393581,3,111.63375 18,2,-7.63494569,0\H,3,1.091434769,2,117.371789,1,-0.53096945,0\C,2,1. 509661029,1,114.3072045,3,179.6902689,0\H,21,1.092550922,2,113.4513156 ,1,179.4824896,0\H,21,1.09906811,2,110.6783955,1,-59.2844682,0\H,21,1. 099080192,2,110.5932405,1,58.22271231,0\H,1,1.094429322,2,111.9086954, 3,0.34596129,0\H,1,1.099416728,2,111.1431007,3,121.2680465,0\H,1,1.099 354036,2,111.1368071,3,-120.5042462,0\\Version=ES64L-G16RevC.01\State= 1-A\HF=-465.890717\RMSD=9.534e-09\Dipole=-0.8280471,-0.5188261,0.66718 75\Quadrupole=-3.3677276,-1.2254214,4.593149,-1.2080086,2.561838,-0.89 48659\PG=C01 [X(C10H16O1)]\\@ The archive entry for this job was punched. IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 5 minutes 56.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 34.8 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 23 17:18:09 2020.