Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124656/Gau-24804.inp" -scrdir="/scratch/webmo-13362/124656/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24805. 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 29-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/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=-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; ---------------------- 4. 4-tBu-cyclohexanone ---------------------- 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 H 6 B7 1 A6 2 D5 0 O 5 B8 6 A7 1 D6 0 H 4 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 3 B12 4 A11 5 D10 0 C 2 B13 1 A12 6 D11 0 C 14 B14 2 A13 1 D12 0 H 15 B15 14 A14 2 D13 0 H 15 B16 14 A15 2 D14 0 H 15 B17 14 A16 2 D15 0 C 14 B18 2 A17 1 D16 0 H 19 B19 14 A18 2 D17 0 H 19 B20 14 A19 2 D18 0 H 19 B21 14 A20 2 D19 0 C 14 B22 2 A21 1 D20 0 H 23 B23 14 A22 2 D21 0 H 23 B24 14 A23 2 D22 0 H 23 B25 14 A24 2 D23 0 H 2 B26 1 A25 6 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.5339 B2 1.53409 B3 1.53662 B4 1.51181 B5 1.5347 B6 1.09617 B7 1.0894 B8 1.2056 B9 1.0966 B10 1.08945 B11 1.08995 B12 1.09521 B13 1.55545 B14 1.53413 B15 1.09069 B16 1.09314 B17 1.09245 B18 1.53375 B19 1.09095 B20 1.09225 B21 1.09399 B22 1.53267 B23 1.09141 B24 1.09259 B25 1.09234 B26 1.10034 B27 1.09077 B28 1.09474 A1 108.67585 A2 112.01442 A3 111.80786 A4 111.97988 A5 109.21681 A6 112.12978 A7 122.68409 A8 107.23814 A9 108.71873 A10 108.22132 A11 109.01831 A12 113.15621 A13 109.44332 A14 112.27446 A15 110.86534 A16 110.10302 A17 110.15792 A18 111.95479 A19 109.9559 A20 111.14554 A21 111.96576 A22 111.6639 A23 109.81237 A24 111.80979 A25 107.62029 A26 111.23252 A27 109.09007 D1 -56.90107 D2 52.62416 D3 58.87731 D4 62.69789 D5 -177.17906 D6 -127.91285 D7 69.35004 D8 -173.94841 D9 175.19153 D10 -68.81084 D11 -173.44016 D12 68.34948 D13 -61.76045 D14 59.42805 D15 178.67889 D16 -173.54472 D17 71.49317 D18 -169.11246 D19 -49.74894 D20 -52.36019 D21 66.56414 D22 -174.21669 D23 -54.91896 D24 -56.65341 D25 -178.88856 D26 -61.29135 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 1.533898 3 6 0 1.453312 0.000000 2.025134 4 6 0 2.248077 -1.193412 1.472591 5 6 0 2.145288 -1.288047 -0.032744 6 6 0 0.735585 -1.218303 -0.574407 7 1 0 0.212975 -2.132250 -0.269178 8 1 0 0.779812 -1.195464 -1.662669 9 8 0 3.112239 -1.390690 -0.745445 10 1 0 1.828998 -2.118726 1.885745 11 1 0 3.300813 -1.144884 1.748787 12 1 0 1.495911 -0.036772 3.113633 13 1 0 1.944588 0.929198 1.717365 14 6 0 -0.874220 1.131822 2.145560 15 6 0 -2.353651 0.847593 1.855647 16 1 0 -2.569296 0.828988 0.786653 17 1 0 -2.656617 -0.112156 2.282319 18 1 0 -2.979529 1.624357 2.301027 19 6 0 -0.699267 1.170123 3.668813 20 1 0 0.281619 1.550689 3.957273 21 1 0 -1.449831 1.827095 4.113851 22 1 0 -0.823275 0.174739 4.105448 23 6 0 -0.514317 2.507170 1.572891 24 1 0 -0.763951 2.580135 0.512924 25 1 0 -1.074216 3.284884 2.097692 26 1 0 0.548505 2.730274 1.690507 27 1 0 -0.451991 -0.946313 1.866979 28 1 0 -1.016532 0.019721 -0.395025 29 1 0 0.496946 0.907365 -0.358040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533898 0.000000 3 C 2.492646 1.534089 0.000000 4 C 2.940512 2.545946 1.536616 0.000000 5 C 2.502478 2.952235 2.524432 1.511805 0.000000 6 C 1.534696 2.543678 2.959224 2.545281 1.511795 7 H 2.159700 2.800523 3.368797 2.838453 2.121889 8 H 2.191280 3.500754 3.934797 3.462032 2.128321 9 O 3.489375 4.100665 3.515987 2.388593 1.205600 10 H 3.374947 2.820998 2.156286 1.096599 2.114396 11 H 3.906966 3.500329 2.190979 1.089445 2.128282 12 H 3.454535 2.175929 1.089953 2.143966 3.447763 13 H 2.755753 2.162982 1.095209 2.158123 2.831843 14 C 2.578510 1.555446 2.590933 3.950740 4.440518 15 C 3.114725 2.522223 3.903858 5.048597 5.326108 16 H 2.811997 2.801228 4.289806 5.269506 5.232642 17 H 3.504165 2.762305 4.119496 5.087318 5.458986 18 H 4.100104 3.479168 4.729136 5.996165 6.339742 19 C 3.913867 2.532988 2.950333 4.369957 5.275947 20 H 4.259572 2.890795 2.740559 4.191741 5.239458 21 H 4.729065 3.477995 4.016125 5.456578 6.310566 22 H 4.190825 2.705769 3.088865 4.270477 5.298749 23 C 3.004065 2.559676 3.219004 4.619003 4.904613 24 H 2.739308 2.878038 3.722920 4.922696 4.870755 25 H 4.042860 3.501752 4.145374 5.611018 5.984618 26 H 3.257771 2.789226 2.895695 4.281513 4.654698 27 H 2.141358 1.100339 2.133237 2.739885 3.235983 28 H 1.090766 2.180474 3.457989 3.951880 3.440728 29 H 1.094742 2.156315 2.723503 3.291039 2.764540 6 7 8 9 10 6 C 0.000000 7 H 1.096168 0.000000 8 H 1.089399 1.772198 0.000000 9 O 2.389027 3.030259 2.513887 0.000000 10 H 2.838779 2.693587 3.813718 3.016605 0.000000 11 H 3.461649 3.818614 4.242173 2.513398 1.770131 12 H 3.946613 4.180952 4.966732 4.397510 2.439916 13 H 3.365363 4.039468 4.158789 3.579207 3.054759 14 C 3.938627 4.203227 4.759695 5.532887 4.235677 15 C 4.440323 4.470113 5.135291 6.453800 5.127817 16 H 4.118996 4.198183 4.616720 6.289207 5.407589 17 H 4.570720 4.338834 5.342801 6.639405 4.929943 18 H 5.490984 5.559688 6.147757 7.448565 6.107787 19 C 5.076249 5.219735 6.017340 6.369538 4.515306 20 H 5.330059 5.606393 6.274815 6.227333 4.488899 21 H 6.002521 6.136146 6.890236 7.401309 5.593271 22 H 5.125588 5.053055 6.141540 6.439720 4.149893 23 C 4.477978 5.044441 5.084595 5.806884 5.194990 24 H 4.225994 4.875719 4.622938 5.689973 5.539614 25 H 5.540234 6.050147 6.136062 6.889908 6.137799 26 H 4.555886 5.253293 5.168047 5.430372 5.019023 27 H 2.728494 2.532152 3.746708 4.441392 2.564725 28 H 2.152858 2.481633 2.512060 4.377077 4.227518 29 H 2.149937 3.054144 2.490775 3.502984 3.995768 11 12 13 14 15 11 H 0.000000 12 H 2.519601 0.000000 13 H 2.478336 1.756125 0.000000 14 C 4.771973 2.814302 2.858336 0.000000 15 C 5.996194 4.145329 4.301237 1.534128 0.000000 16 H 6.267380 4.763432 4.609925 2.193540 1.090686 17 H 6.069774 4.235594 4.751282 2.177871 1.093141 18 H 6.885954 4.842441 5.007078 2.167737 1.092450 19 C 5.004638 2.565858 3.294869 1.533746 2.475598 20 H 4.610755 2.169393 2.858130 2.189456 3.443229 21 H 6.082336 3.626546 4.251052 2.165387 2.622175 22 H 4.929844 2.531216 3.732722 2.181688 2.802925 23 C 5.284284 3.589783 2.925249 1.532665 2.493450 24 H 5.650259 4.326531 3.393001 2.185240 2.707721 25 H 6.235821 4.321005 3.847997 2.162860 2.763318 26 H 4.753467 3.252601 2.278957 2.187755 3.463274 27 H 3.759912 2.485102 3.046886 2.138815 2.614295 28 H 4.959002 4.315813 3.749343 2.776976 2.745684 29 H 4.063510 3.733877 2.530504 2.863301 3.609693 16 17 18 19 20 16 H 0.000000 17 H 1.769292 0.000000 18 H 1.759043 1.766380 0.000000 19 C 3.452569 2.719895 2.697548 0.000000 20 H 4.324511 3.768787 3.658369 1.090952 0.000000 21 H 3.649612 2.927719 2.380632 1.092254 1.760351 22 H 3.806709 2.601395 3.163346 1.093992 1.770871 23 C 2.767201 3.457399 2.717869 2.492948 2.689544 24 H 2.529963 3.736492 3.003266 3.457160 3.743864 25 H 3.159986 3.752061 2.535530 2.661056 2.881625 26 H 3.761984 4.324634 3.747374 2.811530 2.569218 27 H 2.966779 2.393471 3.631141 2.790530 3.338043 28 H 2.112428 3.142521 3.700933 4.235430 4.792865 29 H 3.273882 4.237438 4.435154 4.208980 4.368313 21 22 23 24 25 21 H 0.000000 22 H 1.767180 0.000000 23 C 2.791804 3.456810 0.000000 24 H 3.742216 4.323850 1.091408 0.000000 25 H 2.516174 3.710398 1.092586 1.761938 0.000000 26 H 3.268284 3.774186 1.092337 1.769685 1.762559 27 H 3.706199 2.530880 3.466542 3.790332 4.282922 28 H 4.876916 4.507287 3.211279 2.728349 4.108315 29 H 4.963230 4.711947 2.703797 2.268611 3.761883 26 27 28 29 26 H 0.000000 27 H 3.814371 0.000000 28 H 3.761101 2.523606 0.000000 29 H 2.742663 3.047509 1.754963 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 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 -0.387200 -1.231966 0.119879 2 6 0 0.371517 0.010465 -0.363397 3 6 0 -0.382658 1.260645 0.107453 4 6 0 -1.837898 1.275308 -0.385750 5 6 0 -2.562443 -0.004575 -0.035766 6 6 0 -1.825928 -1.269799 -0.412964 7 1 0 -1.803918 -1.332016 -1.507144 8 1 0 -2.382380 -2.125262 -0.031736 9 8 0 -3.633175 -0.015121 0.518214 10 1 0 -1.839604 1.361187 -1.478980 11 1 0 -2.397706 2.116550 0.021458 12 1 0 0.106906 2.167173 -0.248259 13 1 0 -0.376289 1.302478 1.201844 14 6 0 1.877661 -0.003108 0.024881 15 6 0 2.597716 -1.106459 -0.761050 16 1 0 2.206991 -2.098850 -0.532816 17 1 0 2.504659 -0.941649 -1.837681 18 1 0 3.661811 -1.110231 -0.513794 19 6 0 2.531504 1.333426 -0.347331 20 1 0 2.204186 2.143543 0.305929 21 1 0 3.617078 1.255866 -0.254965 22 1 0 2.301577 1.611139 -1.380204 23 6 0 2.081137 -0.251435 1.523545 24 1 0 1.767046 -1.256150 1.811756 25 1 0 3.139754 -0.152181 1.774985 26 1 0 1.529098 0.467842 2.132719 27 1 0 0.341584 0.012117 -1.463328 28 1 0 0.125398 -2.148005 -0.176578 29 1 0 -0.421234 -1.227597 1.214083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2110611 0.6463473 0.5846767 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 665.7796753402 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 405 RedAO= T EigKep= 3.54D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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. 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(RM062X) = -467.062484951 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 405 NBasis= 405 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 405 NOA= 43 NOB= 43 NVA= 362 NVB= 362 **** Warning!!: The largest alpha MO coefficient is 0.11550074D+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= 29 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= 5.19D-13 3.33D-08 XBig12= 2.51D+01 8.98D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.19D-13 3.33D-08 XBig12= 2.10D-01 2.31D-01. 3 vectors produced by pass 2 Test12= 5.19D-13 3.33D-08 XBig12= 7.61D-03 2.74D-02. 3 vectors produced by pass 3 Test12= 5.19D-13 3.33D-08 XBig12= 1.04D-04 2.06D-03. 3 vectors produced by pass 4 Test12= 5.19D-13 3.33D-08 XBig12= 1.31D-06 2.42D-04. 3 vectors produced by pass 5 Test12= 5.19D-13 3.33D-08 XBig12= 2.17D-08 2.70D-05. 3 vectors produced by pass 6 Test12= 5.19D-13 3.33D-08 XBig12= 1.47D-10 2.26D-06. 2 vectors produced by pass 7 Test12= 5.19D-13 3.33D-08 XBig12= 8.23D-13 1.50D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 23 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 155.0778 Anisotropy = 23.2875 XX= 154.6241 YX= 13.6993 ZX= 5.0904 XY= 4.5564 YY= 164.6468 ZY= -5.4244 XZ= 2.8568 YZ= -7.4928 ZZ= 145.9626 Eigenvalues: 140.4247 154.2059 170.6029 2 C Isotropic = 135.2982 Anisotropy = 33.1697 XX= 145.2089 YX= 0.7446 ZX= 8.8205 XY= 0.6481 YY= 114.9938 ZY= 0.9590 XZ= 15.0893 YZ= -1.2302 ZZ= 145.6918 Eigenvalues: 114.9713 133.5120 157.4113 3 C Isotropic = 155.5693 Anisotropy = 23.4646 XX= 156.9350 YX= -12.0387 ZX= 4.4440 XY= -2.8268 YY= 166.3074 ZY= 5.1379 XZ= -0.1715 YZ= 7.7447 ZZ= 143.4655 Eigenvalues: 140.7045 154.7911 171.2124 4 C Isotropic = 140.5503 Anisotropy = 37.3455 XX= 132.1251 YX= 14.3759 ZX= 4.8309 XY= 5.9581 YY= 162.2110 ZY= -0.6003 XZ= 2.7054 YZ= -6.1981 ZZ= 127.3147 Eigenvalues: 123.4219 132.7817 165.4472 5 C Isotropic = -48.0624 Anisotropy = 234.4867 XX= -62.6904 YX= -1.0373 ZX= 88.7452 XY= -1.1019 YY= -137.9964 ZY= -2.4114 XZ= 99.3195 YZ= -2.6817 ZZ= 56.4997 Eigenvalues: -138.0306 -114.4186 108.2621 6 C Isotropic = 140.3909 Anisotropy = 35.9258 XX= 132.4980 YX= -14.3626 ZX= 5.1787 XY= -5.6555 YY= 161.0705 ZY= 0.4576 XZ= 2.5442 YZ= 6.2265 ZZ= 127.6042 Eigenvalues: 123.6447 133.1865 164.3414 7 H Isotropic = 29.8428 Anisotropy = 7.3653 XX= 29.7944 YX= 2.9955 ZX= 4.1618 XY= 1.4841 YY= 28.6219 ZY= 2.4304 XZ= 1.5236 YZ= 1.4189 ZZ= 31.1121 Eigenvalues: 26.8665 27.9090 34.7530 8 H Isotropic = 29.6670 Anisotropy = 8.0938 XX= 32.1477 YX= 1.6859 ZX= -0.4010 XY= 5.0869 YY= 30.9398 ZY= -1.7177 XZ= -0.3501 YZ= -0.0344 ZZ= 25.9136 Eigenvalues: 25.7562 28.1820 35.0629 9 O Isotropic = -439.4192 Anisotropy = 1129.6592 XX= -815.8709 YX= -8.6498 ZX= 586.5149 XY= -6.0086 YY= -500.7343 ZY= -7.7106 XZ= 606.8321 YZ= -6.9850 ZZ= -1.6522 Eigenvalues: -1131.1040 -500.8404 313.6870 10 H Isotropic = 29.8529 Anisotropy = 7.4565 XX= 29.9707 YX= -2.9860 ZX= 4.1919 XY= -1.4270 YY= 28.6096 ZY= -2.5336 XZ= 1.5655 YZ= -1.5246 ZZ= 30.9784 Eigenvalues: 26.9766 27.7582 34.8239 11 H Isotropic = 29.6388 Anisotropy = 8.0777 XX= 32.2046 YX= -1.6350 ZX= -0.5272 XY= -5.0300 YY= 30.7677 ZY= 1.9148 XZ= -0.5351 YZ= 0.2061 ZZ= 25.9443 Eigenvalues: 25.7151 28.1774 35.0240 12 H Isotropic = 30.0644 Anisotropy = 6.5656 XX= 32.4991 YX= -0.3574 ZX= -0.4297 XY= 1.6725 YY= 34.0320 ZY= -1.7763 XZ= 0.3274 YZ= -1.0280 ZZ= 23.6622 Eigenvalues: 23.4759 32.2759 34.4415 13 H Isotropic = 30.6933 Anisotropy = 5.7426 XX= 31.1854 YX= -2.3440 ZX= 0.5141 XY= -1.8947 YY= 28.0214 ZY= 3.2455 XZ= 1.0843 YZ= 3.2507 ZZ= 32.8732 Eigenvalues: 25.4997 32.0585 34.5218 14 C Isotropic = 151.1694 Anisotropy = 10.8610 XX= 158.1887 YX= 1.6533 ZX= -2.4073 XY= 0.6115 YY= 147.1414 ZY= -0.2298 XZ= 0.3587 YZ= -0.2604 ZZ= 148.1782 Eigenvalues: 147.0081 148.0901 158.4101 15 C Isotropic = 155.0453 Anisotropy = 50.5876 XX= 148.3854 YX= -17.4494 ZX= -11.4948 XY= -19.3487 YY= 158.7572 ZY= 19.9826 XZ= -6.4569 YZ= 21.7417 ZZ= 157.9934 Eigenvalues: 132.2923 144.0733 188.7704 16 H Isotropic = 30.8088 Anisotropy = 7.8690 XX= 29.9453 YX= -0.9740 ZX= -1.3776 XY= 0.0372 YY= 35.8453 ZY= 0.5998 XZ= -0.6229 YZ= 1.7819 ZZ= 26.6359 Eigenvalues: 26.2467 30.1250 36.0548 17 H Isotropic = 31.2852 Anisotropy = 9.2529 XX= 28.9577 YX= -0.8765 ZX= -2.8315 XY= -0.9981 YY= 28.7367 ZY= 2.8520 XZ= -1.7296 YZ= 1.4868 ZZ= 36.1612 Eigenvalues: 27.8996 28.5021 37.4538 18 H Isotropic = 31.0969 Anisotropy = 9.6521 XX= 36.2475 YX= -2.5596 ZX= -0.4891 XY= -3.7843 YY= 29.0564 ZY= 0.9857 XZ= -0.6607 YZ= 1.0499 ZZ= 27.9868 Eigenvalues: 27.1338 28.6253 37.5316 19 C Isotropic = 154.9368 Anisotropy = 42.3566 XX= 148.1180 YX= 17.6600 ZX= -3.4820 XY= 11.9589 YY= 171.4334 ZY= -13.2711 XZ= -2.2627 YZ= -13.0543 ZZ= 145.2590 Eigenvalues: 137.8266 143.8093 183.1745 20 H Isotropic = 30.9548 Anisotropy = 8.0955 XX= 29.9243 YX= 1.3651 ZX= -0.2373 XY= 0.4443 YY= 35.5984 ZY= 2.8063 XZ= -0.1236 YZ= 1.9929 ZZ= 27.3415 Eigenvalues: 26.6425 29.8700 36.3518 21 H Isotropic = 31.1317 Anisotropy = 9.4306 XX= 36.2197 YX= 2.4988 ZX= -0.3549 XY= 3.4208 YY= 29.9571 ZY= -0.5701 XZ= -0.2617 YZ= -0.4183 ZZ= 27.2184 Eigenvalues: 27.1249 28.8514 37.4188 22 H Isotropic = 31.2970 Anisotropy = 8.8773 XX= 29.2907 YX= 1.1592 ZX= -1.5811 XY= 1.1211 YY= 31.3659 ZY= -5.0471 XZ= -0.6838 YZ= -3.9461 ZZ= 33.2345 Eigenvalues: 27.6858 28.9900 37.2152 23 C Isotropic = 163.5359 Anisotropy = 36.8297 XX= 149.0251 YX= 0.1054 ZX= 3.8765 XY= 3.1575 YY= 154.5445 ZY= -4.8110 XZ= -1.8055 YZ= -6.9813 ZZ= 187.0383 Eigenvalues: 148.3882 154.1306 188.0890 24 H Isotropic = 31.3145 Anisotropy = 8.5260 XX= 29.3174 YX= 1.1083 ZX= 1.0750 XY= 1.5637 YY= 32.3993 ZY= -3.8260 XZ= 0.7776 YZ= -5.5182 ZZ= 32.2268 Eigenvalues: 26.6726 30.2724 36.9985 25 H Isotropic = 31.5323 Anisotropy = 9.4115 XX= 34.4381 YX= 0.2592 ZX= 3.8661 XY= 0.2944 YY= 27.8565 ZY= -0.5219 XZ= 4.7441 YZ= -0.4880 ZZ= 32.3023 Eigenvalues: 27.6115 29.1787 37.8066 26 H Isotropic = 31.1709 Anisotropy = 8.5691 XX= 29.6027 YX= -1.8572 ZX= -0.1983 XY= -2.0882 YY= 28.4453 ZY= 2.4894 XZ= -0.7089 YZ= 3.8956 ZZ= 35.4647 Eigenvalues: 26.3207 30.3083 36.8837 27 H Isotropic = 30.6352 Anisotropy = 4.3991 XX= 30.6081 YX= -0.5156 ZX= 0.8460 XY= -0.4221 YY= 27.9488 ZY= 0.1690 XZ= 0.7636 YZ= 0.1696 ZZ= 33.3488 Eigenvalues: 27.8512 30.4865 33.5679 28 H Isotropic = 30.0519 Anisotropy = 6.8670 XX= 31.9511 YX= 0.5252 ZX= -0.4757 XY= -1.5605 YY= 34.4207 ZY= 1.4476 XZ= 0.1856 YZ= 0.6722 ZZ= 23.7840 Eigenvalues: 23.6783 31.8475 34.6299 29 H Isotropic = 30.7603 Anisotropy = 5.3307 XX= 31.7213 YX= 2.4078 ZX= 0.6277 XY= 1.6954 YY= 27.6404 ZY= -2.9879 XZ= 1.1745 YZ= -3.1129 ZZ= 32.9191 Eigenvalues: 25.4461 32.5207 34.3141 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.61220 -10.62216 -10.55370 -10.54716 -10.54306 Alpha occ. eigenvalues -- -10.54299 -10.54172 -10.54136 -10.52689 -10.52654 Alpha occ. eigenvalues -- -10.52653 -1.16735 -0.95886 -0.90904 -0.85708 Alpha occ. eigenvalues -- -0.81409 -0.78398 -0.78312 -0.71549 -0.69273 Alpha occ. eigenvalues -- -0.62114 -0.61305 -0.55923 -0.53968 -0.53227 Alpha occ. eigenvalues -- -0.52567 -0.51674 -0.50678 -0.49564 -0.48978 Alpha occ. eigenvalues -- -0.46299 -0.45678 -0.44522 -0.44299 -0.43262 Alpha occ. eigenvalues -- -0.41842 -0.41790 -0.41042 -0.40365 -0.37748 Alpha occ. eigenvalues -- -0.36823 -0.36475 -0.31033 Alpha virt. eigenvalues -- 0.00102 0.01531 0.01868 0.02300 0.03288 Alpha virt. eigenvalues -- 0.03798 0.04290 0.04611 0.04708 0.05150 Alpha virt. eigenvalues -- 0.06740 0.06929 0.07429 0.07699 0.07992 Alpha virt. eigenvalues -- 0.08265 0.08786 0.09921 0.10815 0.10875 Alpha virt. eigenvalues -- 0.11610 0.11998 0.12281 0.12426 0.14125 Alpha virt. eigenvalues -- 0.14505 0.14786 0.15400 0.15589 0.16492 Alpha virt. eigenvalues -- 0.17379 0.17532 0.18048 0.18085 0.19077 Alpha virt. eigenvalues -- 0.19623 0.20109 0.20187 0.21230 0.21507 Alpha virt. eigenvalues -- 0.22466 0.22703 0.23037 0.23425 0.23749 Alpha virt. eigenvalues -- 0.24953 0.25072 0.25732 0.26155 0.26586 Alpha virt. eigenvalues -- 0.27118 0.27289 0.27588 0.28145 0.29029 Alpha virt. eigenvalues -- 0.29962 0.30539 0.30798 0.31674 0.32236 Alpha virt. eigenvalues -- 0.32687 0.33049 0.34082 0.34159 0.34875 Alpha virt. eigenvalues -- 0.35174 0.35487 0.36924 0.37612 0.38061 Alpha virt. eigenvalues -- 0.39473 0.41577 0.43540 0.43738 0.45155 Alpha virt. eigenvalues -- 0.45538 0.46033 0.48120 0.48643 0.49576 Alpha virt. eigenvalues -- 0.50854 0.52882 0.53104 0.53359 0.54280 Alpha virt. eigenvalues -- 0.55513 0.56064 0.57194 0.58203 0.58663 Alpha virt. eigenvalues -- 0.59678 0.61982 0.63066 0.63710 0.64489 Alpha virt. eigenvalues -- 0.64990 0.65899 0.66414 0.67389 0.68030 Alpha virt. eigenvalues -- 0.68643 0.68858 0.69039 0.69662 0.69807 Alpha virt. eigenvalues -- 0.71086 0.71395 0.72142 0.72590 0.73398 Alpha virt. eigenvalues -- 0.74645 0.75188 0.76108 0.78130 0.78272 Alpha virt. eigenvalues -- 0.79066 0.79337 0.79994 0.80336 0.80999 Alpha virt. eigenvalues -- 0.81318 0.82412 0.84405 0.85086 0.85476 Alpha virt. eigenvalues -- 0.87276 0.88880 0.90082 0.92333 0.92939 Alpha virt. eigenvalues -- 0.94657 0.95407 0.97656 0.98374 1.01318 Alpha virt. eigenvalues -- 1.03553 1.04258 1.05707 1.08366 1.08536 Alpha virt. eigenvalues -- 1.10005 1.10850 1.12857 1.14104 1.14832 Alpha virt. eigenvalues -- 1.16296 1.17459 1.19165 1.20509 1.22060 Alpha virt. eigenvalues -- 1.22576 1.23603 1.25036 1.25960 1.27546 Alpha virt. eigenvalues -- 1.28030 1.28418 1.29450 1.29888 1.31950 Alpha virt. eigenvalues -- 1.33464 1.33877 1.35160 1.35393 1.36875 Alpha virt. eigenvalues -- 1.38007 1.38889 1.40551 1.40942 1.42046 Alpha virt. eigenvalues -- 1.43730 1.44829 1.45728 1.48260 1.49486 Alpha virt. eigenvalues -- 1.50936 1.52622 1.54203 1.54790 1.55709 Alpha virt. eigenvalues -- 1.56879 1.59433 1.61108 1.62663 1.64005 Alpha virt. eigenvalues -- 1.65539 1.68014 1.70305 1.76793 1.79299 Alpha virt. eigenvalues -- 1.80884 1.82924 1.83635 1.86165 1.86381 Alpha virt. eigenvalues -- 1.88581 1.89437 1.92229 1.92826 1.93977 Alpha virt. eigenvalues -- 1.95595 1.96235 2.01065 2.02562 2.02979 Alpha virt. eigenvalues -- 2.04980 2.08595 2.09432 2.10034 2.10991 Alpha virt. eigenvalues -- 2.17760 2.22393 2.23150 2.25403 2.26228 Alpha virt. eigenvalues -- 2.26349 2.28535 2.29652 2.31737 2.33203 Alpha virt. eigenvalues -- 2.34356 2.35133 2.35553 2.36466 2.37384 Alpha virt. eigenvalues -- 2.38750 2.39128 2.39635 2.41665 2.43517 Alpha virt. eigenvalues -- 2.43851 2.43972 2.45118 2.45508 2.46939 Alpha virt. eigenvalues -- 2.49498 2.50285 2.52288 2.53969 2.56853 Alpha virt. eigenvalues -- 2.57930 2.60770 2.61364 2.62917 2.69487 Alpha virt. eigenvalues -- 2.71978 2.74204 2.75970 2.78186 2.79921 Alpha virt. eigenvalues -- 2.80364 2.81738 2.83388 2.84838 2.87727 Alpha virt. eigenvalues -- 2.88202 2.91594 2.94794 2.96536 2.98939 Alpha virt. eigenvalues -- 2.99646 3.00415 3.03092 3.04492 3.05659 Alpha virt. eigenvalues -- 3.09417 3.11309 3.16229 3.21697 3.23057 Alpha virt. eigenvalues -- 3.27134 3.28314 3.29037 3.30809 3.32549 Alpha virt. eigenvalues -- 3.33981 3.35573 3.36308 3.37291 3.37992 Alpha virt. eigenvalues -- 3.39085 3.42508 3.43587 3.45404 3.46630 Alpha virt. eigenvalues -- 3.46883 3.49638 3.51667 3.52538 3.55875 Alpha virt. eigenvalues -- 3.56368 3.58333 3.60003 3.61013 3.62478 Alpha virt. eigenvalues -- 3.63149 3.64079 3.65148 3.66145 3.66780 Alpha virt. eigenvalues -- 3.70329 3.71024 3.71163 3.72889 3.73297 Alpha virt. eigenvalues -- 3.74878 3.75257 3.75997 3.78127 3.80044 Alpha virt. eigenvalues -- 3.81919 3.82206 3.84299 3.85673 3.88464 Alpha virt. eigenvalues -- 3.91753 3.93680 3.95671 3.96786 4.00489 Alpha virt. eigenvalues -- 4.04500 4.09104 4.15997 4.16686 4.22890 Alpha virt. eigenvalues -- 4.23979 4.24947 4.25467 4.26008 4.26948 Alpha virt. eigenvalues -- 4.30371 4.34772 4.36087 4.38495 4.40715 Alpha virt. eigenvalues -- 4.42564 4.43989 4.53201 4.54170 4.56783 Alpha virt. eigenvalues -- 4.57862 4.61412 4.62233 5.23875 5.48754 Alpha virt. eigenvalues -- 6.12182 6.85206 6.86841 7.08191 7.23444 Alpha virt. eigenvalues -- 7.25095 23.85935 23.95473 24.04035 24.07830 Alpha virt. eigenvalues -- 24.10842 24.14133 24.15043 24.16048 24.17354 Alpha virt. eigenvalues -- 24.19833 50.15657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.847086 -0.700918 0.329334 0.024132 0.067274 -0.095342 2 C -0.700918 8.677644 -1.160301 0.008504 -0.143062 0.154314 3 C 0.329334 -1.160301 6.096262 -0.005698 0.091675 -0.022776 4 C 0.024132 0.008504 -0.005698 5.576506 0.109656 -0.050063 5 C 0.067274 -0.143062 0.091675 0.109656 5.186535 0.095596 6 C -0.095342 0.154314 -0.022776 -0.050063 0.095596 5.609634 7 H -0.074465 0.009981 -0.000983 -0.005249 -0.072953 0.500738 8 H -0.026775 0.010080 -0.005979 0.001616 -0.034175 0.426425 9 O -0.066056 0.017095 -0.068259 -0.015455 0.436414 -0.010231 10 H -0.003938 0.013771 -0.076577 0.496577 -0.073350 -0.003877 11 H -0.007059 0.009899 -0.027829 0.430272 -0.036354 0.002195 12 H 0.019277 -0.080962 0.447292 -0.024318 0.015097 -0.010726 13 H -0.062611 0.145072 0.359861 -0.027567 -0.029222 0.019095 14 C 0.425255 -1.759189 0.719261 -0.051325 0.062637 -0.072240 15 C -0.139962 0.456922 -0.196210 0.004319 -0.011988 -0.005789 16 H -0.000685 -0.037028 0.002100 -0.001972 0.001071 0.008311 17 H 0.006461 -0.050240 0.004019 -0.000360 0.000348 -0.003963 18 H 0.003640 0.038938 0.002091 0.000482 -0.000129 0.000696 19 C -0.061488 0.095471 -0.067272 -0.017458 -0.002217 0.003362 20 H 0.002417 -0.099789 0.029851 0.008772 0.000243 -0.001538 21 H 0.003389 0.024770 0.006061 0.001012 0.000097 0.000355 22 H -0.002230 0.059340 -0.027508 -0.005525 -0.000681 -0.000770 23 C -0.033588 0.045923 -0.089439 0.021849 -0.011487 -0.015104 24 H 0.021755 -0.102435 0.019417 -0.000543 0.001582 0.004604 25 H 0.007982 0.021303 0.005821 0.001189 -0.000389 0.001418 26 H -0.028760 0.101453 -0.038726 0.001443 -0.001187 -0.000524 27 H -0.067854 0.572631 -0.098421 -0.007213 -0.003573 -0.010343 28 H 0.404806 -0.072149 0.024113 -0.011681 0.020795 -0.025609 29 H 0.416239 0.096001 -0.066591 0.014747 -0.031428 -0.021698 7 8 9 10 11 12 1 C -0.074465 -0.026775 -0.066056 -0.003938 -0.007059 0.019277 2 C 0.009981 0.010080 0.017095 0.013771 0.009899 -0.080962 3 C -0.000983 -0.005979 -0.068259 -0.076577 -0.027829 0.447292 4 C -0.005249 0.001616 -0.015455 0.496577 0.430272 -0.024318 5 C -0.072953 -0.034175 0.436414 -0.073350 -0.036354 0.015097 6 C 0.500738 0.426425 -0.010231 -0.003877 0.002195 -0.010726 7 H 0.501340 -0.026382 -0.000313 -0.002658 0.000005 0.000040 8 H -0.026382 0.491170 -0.003222 -0.000022 -0.000227 0.000108 9 O -0.000313 -0.003222 8.122114 -0.000706 -0.002940 -0.000998 10 H -0.002658 -0.000022 -0.000706 0.501370 -0.026165 -0.009349 11 H 0.000005 -0.000227 -0.002940 -0.026165 0.490560 -0.004918 12 H 0.000040 0.000108 -0.000998 -0.009349 -0.004918 0.542852 13 H -0.000446 -0.000005 0.001309 0.005184 -0.004745 -0.032969 14 C -0.004261 -0.000753 -0.002245 -0.000557 -0.000895 -0.010397 15 C 0.000342 0.000248 -0.000092 -0.000537 -0.000228 -0.002219 16 H 0.000002 0.000013 0.000000 0.000002 0.000000 0.000035 17 H 0.000009 0.000004 -0.000001 0.000004 0.000001 0.000086 18 H -0.000005 -0.000001 0.000000 0.000000 0.000000 -0.000029 19 C -0.000261 -0.000223 -0.000412 0.000212 0.000900 -0.006624 20 H 0.000001 0.000000 0.000001 -0.000020 0.000010 -0.004171 21 H 0.000000 0.000000 0.000000 -0.000005 -0.000001 0.000831 22 H -0.000002 0.000000 0.000002 0.000016 0.000014 -0.000318 23 C 0.001014 0.000719 0.000873 0.001664 -0.000379 0.008764 24 H -0.000015 0.000023 -0.000003 0.000006 -0.000004 0.000032 25 H 0.000002 -0.000002 0.000000 0.000000 -0.000001 -0.000040 26 H -0.000001 -0.000002 0.000028 -0.000012 0.000031 -0.000426 27 H -0.001113 0.000054 -0.000296 -0.000917 0.000061 -0.004116 28 H -0.007416 -0.005278 -0.000997 0.000031 0.000109 -0.000413 29 H 0.005072 -0.004330 0.001311 -0.000467 -0.000005 0.000138 13 14 15 16 17 18 1 C -0.062611 0.425255 -0.139962 -0.000685 0.006461 0.003640 2 C 0.145072 -1.759189 0.456922 -0.037028 -0.050240 0.038938 3 C 0.359861 0.719261 -0.196210 0.002100 0.004019 0.002091 4 C -0.027567 -0.051325 0.004319 -0.001972 -0.000360 0.000482 5 C -0.029222 0.062637 -0.011988 0.001071 0.000348 -0.000129 6 C 0.019095 -0.072240 -0.005789 0.008311 -0.003963 0.000696 7 H -0.000446 -0.004261 0.000342 0.000002 0.000009 -0.000005 8 H -0.000005 -0.000753 0.000248 0.000013 0.000004 -0.000001 9 O 0.001309 -0.002245 -0.000092 0.000000 -0.000001 0.000000 10 H 0.005184 -0.000557 -0.000537 0.000002 0.000004 0.000000 11 H -0.004745 -0.000895 -0.000228 0.000000 0.000001 0.000000 12 H -0.032969 -0.010397 -0.002219 0.000035 0.000086 -0.000029 13 H 0.496715 -0.044001 0.002847 -0.000005 0.000036 -0.000007 14 C -0.044001 6.456587 -0.199481 0.023683 0.034305 -0.033347 15 C 0.002847 -0.199481 5.903981 0.378865 0.364087 0.430347 16 H -0.000005 0.023683 0.378865 0.523050 -0.025828 -0.025920 17 H 0.000036 0.034305 0.364087 -0.025828 0.508609 -0.025102 18 H -0.000007 -0.033347 0.430347 -0.025920 -0.025102 0.504019 19 C 0.003762 -0.050275 -0.136859 0.036092 -0.016648 -0.038201 20 H -0.001308 0.074656 0.023748 -0.000395 0.000022 0.000010 21 H -0.000175 -0.027190 -0.025671 0.000146 -0.000101 0.001501 22 H 0.000100 -0.063398 -0.018452 -0.000078 0.001040 0.000042 23 C -0.001439 0.186381 -0.266973 -0.033714 0.040269 -0.023270 24 H -0.000008 0.058774 -0.008434 0.000797 0.000008 0.000069 25 H -0.000110 -0.026661 -0.035202 0.000153 -0.000042 0.001224 26 H -0.002591 -0.045358 0.037789 0.000040 -0.000374 -0.000014 27 H 0.004018 -0.050538 -0.002592 -0.000582 0.003079 -0.000057 28 H -0.000159 0.057956 -0.024872 0.000332 0.000051 0.000016 29 H -0.002032 -0.073591 0.010480 -0.000055 0.000043 -0.000075 19 20 21 22 23 24 1 C -0.061488 0.002417 0.003389 -0.002230 -0.033588 0.021755 2 C 0.095471 -0.099789 0.024770 0.059340 0.045923 -0.102435 3 C -0.067272 0.029851 0.006061 -0.027508 -0.089439 0.019417 4 C -0.017458 0.008772 0.001012 -0.005525 0.021849 -0.000543 5 C -0.002217 0.000243 0.000097 -0.000681 -0.011487 0.001582 6 C 0.003362 -0.001538 0.000355 -0.000770 -0.015104 0.004604 7 H -0.000261 0.000001 0.000000 -0.000002 0.001014 -0.000015 8 H -0.000223 0.000000 0.000000 0.000000 0.000719 0.000023 9 O -0.000412 0.000001 0.000000 0.000002 0.000873 -0.000003 10 H 0.000212 -0.000020 -0.000005 0.000016 0.001664 0.000006 11 H 0.000900 0.000010 -0.000001 0.000014 -0.000379 -0.000004 12 H -0.006624 -0.004171 0.000831 -0.000318 0.008764 0.000032 13 H 0.003762 -0.001308 -0.000175 0.000100 -0.001439 -0.000008 14 C -0.050275 0.074656 -0.027190 -0.063398 0.186381 0.058774 15 C -0.136859 0.023748 -0.025671 -0.018452 -0.266973 -0.008434 16 H 0.036092 -0.000395 0.000146 -0.000078 -0.033714 0.000797 17 H -0.016648 0.000022 -0.000101 0.001040 0.040269 0.000008 18 H -0.038201 0.000010 0.001501 0.000042 -0.023270 0.000069 19 C 5.884749 0.349365 0.426530 0.410423 -0.221744 0.023637 20 H 0.349365 0.519214 -0.026041 -0.027073 -0.007887 0.000226 21 H 0.426530 -0.026041 0.504524 -0.024256 -0.030511 -0.000012 22 H 0.410423 -0.027073 -0.024256 0.500701 0.030971 -0.000351 23 C -0.221744 -0.007887 -0.030511 0.030971 5.755299 0.361402 24 H 0.023637 0.000226 -0.000012 -0.000351 0.361402 0.513984 25 H -0.030483 -0.000128 0.001214 0.000081 0.437422 -0.024980 26 H -0.002818 0.000549 0.000183 -0.000292 0.362817 -0.025754 27 H -0.009135 -0.000132 -0.000205 0.000440 0.014831 -0.000145 28 H -0.000177 0.000039 -0.000043 0.000020 -0.012541 -0.001291 29 H 0.003076 0.000011 -0.000002 -0.000002 0.015213 -0.003292 25 26 27 28 29 1 C 0.007982 -0.028760 -0.067854 0.404806 0.416239 2 C 0.021303 0.101453 0.572631 -0.072149 0.096001 3 C 0.005821 -0.038726 -0.098421 0.024113 -0.066591 4 C 0.001189 0.001443 -0.007213 -0.011681 0.014747 5 C -0.000389 -0.001187 -0.003573 0.020795 -0.031428 6 C 0.001418 -0.000524 -0.010343 -0.025609 -0.021698 7 H 0.000002 -0.000001 -0.001113 -0.007416 0.005072 8 H -0.000002 -0.000002 0.000054 -0.005278 -0.004330 9 O 0.000000 0.000028 -0.000296 -0.000997 0.001311 10 H 0.000000 -0.000012 -0.000917 0.000031 -0.000467 11 H -0.000001 0.000031 0.000061 0.000109 -0.000005 12 H -0.000040 -0.000426 -0.004116 -0.000413 0.000138 13 H -0.000110 -0.002591 0.004018 -0.000159 -0.002032 14 C -0.026661 -0.045358 -0.050538 0.057956 -0.073591 15 C -0.035202 0.037789 -0.002592 -0.024872 0.010480 16 H 0.000153 0.000040 -0.000582 0.000332 -0.000055 17 H -0.000042 -0.000374 0.003079 0.000051 0.000043 18 H 0.001224 -0.000014 -0.000057 0.000016 -0.000075 19 C -0.030483 -0.002818 -0.009135 -0.000177 0.003076 20 H -0.000128 0.000549 -0.000132 0.000039 0.000011 21 H 0.001214 0.000183 -0.000205 -0.000043 -0.000002 22 H 0.000081 -0.000292 0.000440 0.000020 -0.000002 23 C 0.437422 0.362817 0.014831 -0.012541 0.015213 24 H -0.024980 -0.025754 -0.000145 -0.001291 -0.003292 25 H 0.499457 -0.024744 -0.000133 -0.000162 0.000292 26 H -0.024744 0.504394 -0.000561 0.000179 -0.001286 27 H -0.000133 -0.000561 0.515159 -0.005355 0.004070 28 H -0.000162 0.000179 -0.005355 0.540756 -0.033110 29 H 0.000292 -0.001286 0.004070 -0.033110 0.495212 Mulliken charges: 1 1 C -0.207317 2 C -0.353039 3 C -0.184587 4 C -0.476651 5 C 0.363174 6 C -0.476151 7 H 0.177978 8 H 0.176912 9 O -0.406917 10 H 0.180321 11 H 0.177693 12 H 0.158440 13 H 0.171398 14 C 0.416205 15 C -0.538412 16 H 0.151572 17 H 0.160177 18 H 0.163084 19 C -0.575283 20 H 0.159348 21 H 0.163601 22 H 0.167746 23 C -0.537336 24 H 0.160950 25 H 0.165519 26 H 0.164525 27 H 0.148939 28 H 0.152049 29 H 0.176061 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.120793 2 C -0.204100 3 C 0.145251 4 C -0.118637 5 C 0.363174 6 C -0.121261 9 O -0.406917 14 C 0.416205 15 C -0.063579 19 C -0.084589 23 C -0.046342 Electronic spatial extent (au): = 2111.0763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2580 Y= 0.0411 Z= -1.3032 Tot= 3.5092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.2301 YY= -68.8014 ZZ= -70.2858 XY= -0.1280 XZ= 4.8368 YZ= -0.0078 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7910 YY= 6.6377 ZZ= 5.1533 XY= -0.1280 XZ= 4.8368 YZ= -0.0078 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.4853 YYY= -1.0683 ZZZ= -1.9874 XYY= -9.8132 XXY= 0.4669 XXZ= -15.1731 XZZ= -5.6107 YZZ= 1.0716 YYZ= 1.2055 XYZ= -0.2168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2269.2761 YYYY= -554.5362 ZZZZ= -317.6409 XXXY= -1.3682 XXXZ= 63.9040 YYYX= -1.6173 YYYZ= -0.2331 ZZZX= -5.3946 ZZZY= 0.0471 XXYY= -425.9005 XXZZ= -394.0735 YYZZ= -147.9843 XXYZ= -0.2265 YYXZ= -0.4856 ZZXY= 1.5472 N-N= 6.657796753402D+02 E-N=-2.416217185393D+03 KE= 4.651043000814D+02 1\1\GINC-COMPUTE-0-1\SP\RM062X\6-311+G(2d,p)\C10H18O1\ZDANOVSKAIA\29-M ay-2017\0\\#N M062X/6-311+G(2d,p) NMR Geom=Connectivity\\4. 4-tBu-cycl ohexanone\\0,1\C\C,1,1.533897639\C,2,1.534089204,1,108.6758533\C,3,1.5 36615651,2,112.0144241,1,-56.90107408,0\C,4,1.51180513,3,111.8078563,2 ,52.62416301,0\C,1,1.534695819,2,111.979875,3,58.87730681,0\H,6,1.0961 68449,1,109.2168117,2,62.69788686,0\H,6,1.089399174,1,112.1297839,2,-1 77.1790572,0\O,5,1.205600296,6,122.6840921,1,-127.912848,0\H,4,1.09659 9264,5,107.2381386,6,69.35004083,0\H,4,1.08944548,5,108.7187308,6,-173 .948407,0\H,3,1.089952729,4,108.2213181,5,175.1915343,0\H,3,1.09520875 9,4,109.0183088,5,-68.81083545,0\C,2,1.555446489,1,113.1562127,6,-173. 4401603,0\C,14,1.534128472,2,109.4433195,1,68.34947641,0\H,15,1.090686 335,14,112.2744577,2,-61.76045274,0\H,15,1.093140545,14,110.8653409,2, 59.42805282,0\H,15,1.092450423,14,110.1030197,2,178.6788944,0\C,14,1.5 33745603,2,110.1579185,1,-173.5447173,0\H,19,1.090951536,14,111.954787 8,2,71.49316958,0\H,19,1.092253607,14,109.9558976,2,-169.1124604,0\H,1 9,1.093991577,14,111.1455415,2,-49.74893857,0\C,14,1.532665184,2,111.9 657578,1,-52.36018722,0\H,23,1.091407792,14,111.6639044,2,66.56413809, 0\H,23,1.092585641,14,109.8123686,2,-174.216694,0\H,23,1.09233668,14,1 11.8097892,2,-54.91895636,0\H,2,1.100339456,1,107.6202913,6,-56.653407 82,0\H,1,1.090766204,2,111.232519,3,-178.888562,0\H,1,1.094741885,2,10 9.0900717,3,-61.29134818,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-467 .062485\RMSD=3.779e-09\Dipole=-1.0907122,0.2501656,0.8086576\Quadrupol e=-3.7703442,3.4912155,0.2791287,3.3193818,6.3670598,-2.4662863\PG=C01 [X(C10H18O1)]\\@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 1 hours 0 minutes 36.8 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Mon May 29 08:42:03 2017.