Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567436/Gau-23035.inp" -scrdir="/scratch/webmo-5066/567436/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23036. 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 26-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------- #N M062X/cc-pVTZ NMR Geom=Connectivity -------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,74=-55/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------------ 3. Borneol NMR (C10H18O) ------------------------ 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 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 C 2 B8 1 A7 6 D6 0 C 9 B9 2 A8 1 D7 0 H 10 B10 9 A9 2 D8 0 H 10 B11 9 A10 2 D9 0 H 10 B12 9 A11 2 D10 0 C 9 B13 2 A12 1 D11 0 H 14 B14 9 A13 2 D12 0 H 14 B15 9 A14 2 D13 0 H 14 B16 9 A15 2 D14 0 H 5 B17 4 A16 3 D15 0 H 4 B18 3 A17 2 D16 0 H 4 B19 3 A18 2 D17 0 H 3 B20 2 A19 1 D18 0 H 3 B21 2 A20 1 D19 0 C 2 B22 1 A21 6 D20 0 H 23 B23 2 A22 1 D21 0 H 23 B24 2 A23 1 D22 0 H 23 B25 2 A24 1 D23 0 H 1 B26 2 A25 3 D24 0 O 1 B27 2 A26 3 D25 0 H 28 B28 1 A27 2 D26 0 Variables: B1 1.53856 B2 1.5427 B3 1.5514 B4 1.53697 B5 1.53802 B6 1.0903 B7 1.0894 B8 1.55777 B9 1.52962 B10 1.09181 B11 1.09174 B12 1.08766 B13 1.52725 B14 1.09204 B15 1.0872 B16 1.09172 B17 1.08994 B18 1.08931 B19 1.08914 B20 1.08689 B21 1.08966 B22 1.51218 B23 1.09215 B24 1.0915 B25 1.09089 B26 1.09384 B27 1.41861 B28 0.95928 A1 106.58574 A2 104.00486 A3 102.69109 A4 106.82149 A5 111.7378 A6 112.26482 A7 101.13769 A8 114.89258 A9 109.65009 A10 110.42326 A11 114.06634 A12 113.58522 A13 109.90111 A14 113.51578 A15 110.28945 A16 114.34713 A17 112.42264 A18 111.61954 A19 110.66414 A20 110.23181 A21 113.50404 A22 111.35959 A23 111.10609 A24 110.08267 A25 109.11535 A26 109.94743 A27 108.66146 D1 -72.34055 D2 1.91875 D3 70.402 D4 44.56943 D5 165.90739 D6 -37.18789 D7 -62.23492 D8 176.55901 D9 -65.47661 D10 56.03436 D11 174.12053 D12 -169.03085 D13 -48.21842 D14 72.75478 D15 -162.08071 D16 121.78444 D17 -117.57803 D18 49.02065 D19 167.76591 D20 -164.19746 D21 59.82056 D22 -179.42298 D23 -59.77672 D24 -172.61377 D25 -53.62271 D26 -172.37328 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 1.538559 3 6 0 1.478515 0.000000 1.978923 4 6 0 1.968688 -1.434351 1.648452 5 6 0 0.726897 -2.076882 1.010183 6 6 0 0.536753 -1.410250 -0.362750 7 1 0 1.479590 -1.322970 -0.903307 8 1 0 -0.161216 -1.958330 -0.994596 9 6 0 -0.430275 -1.466612 1.839469 10 6 0 -1.821370 -1.846955 1.329642 11 1 0 -2.010050 -2.903316 1.530997 12 1 0 -2.589026 -1.275188 1.854692 13 1 0 -1.961392 -1.688491 0.262740 14 6 0 -0.385769 -1.824218 3.323597 15 1 0 -0.506173 -2.902216 3.449989 16 1 0 0.540942 -1.533615 3.812228 17 1 0 -1.207396 -1.339606 3.854573 18 1 0 0.749409 -3.166201 0.980942 19 1 0 2.814882 -1.436539 0.962482 20 1 0 2.277435 -1.969522 2.545383 21 1 0 2.036480 0.767754 1.449243 22 1 0 1.554438 0.216660 3.044129 23 6 0 -0.827567 1.112705 2.141636 24 1 0 -1.872482 1.044303 1.831379 25 1 0 -0.792097 1.082197 3.232132 26 1 0 -0.444951 2.081702 1.818081 27 1 0 -1.024954 0.132868 -0.358202 28 8 0 0.790901 1.073643 -0.483971 29 1 0 0.682644 1.130058 -1.435449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538559 0.000000 3 C 2.470252 1.542702 0.000000 4 C 2.941172 2.438273 1.551401 0.000000 5 C 2.421216 2.262963 2.411810 1.536970 0.000000 6 C 1.551933 2.427320 2.891220 2.468997 1.538017 7 H 2.180688 3.146768 3.171357 2.600595 2.190063 8 H 2.202332 3.205920 3.919896 3.434639 2.195891 9 C 2.391596 1.557765 2.411198 2.406772 1.548932 10 C 2.914890 2.602361 3.836933 3.825758 2.578486 11 H 3.848831 3.531233 4.560698 4.242877 2.906049 12 H 3.430604 2.903291 4.264555 4.565154 3.514435 13 H 2.601364 2.885442 4.198720 4.174962 2.817164 14 C 3.810891 2.581269 2.934532 2.915747 2.579486 15 H 4.536683 3.511785 3.811283 3.394864 2.855572 16 H 4.144596 2.795383 2.567494 2.594271 2.860276 17 H 4.255595 2.935349 3.539312 3.868263 3.517900 18 H 3.398337 3.301118 3.398881 2.220701 1.089944 19 H 3.303570 3.212331 2.209677 1.089313 2.184490 20 H 3.942677 3.174810 2.199583 1.089136 2.184613 21 H 2.614766 2.178227 1.086891 2.212137 3.162236 22 H 3.424900 2.174847 1.089664 2.201217 3.175231 23 C 2.551389 1.512178 2.565659 3.814416 3.724246 24 H 2.819700 2.163909 3.513050 4.575126 4.144024 25 H 3.499321 2.160268 2.810225 4.057462 4.150203 26 H 2.799443 2.146997 2.838852 4.268145 4.395424 27 H 1.093844 2.160067 3.427414 3.929979 3.134399 28 O 1.418612 2.422573 2.773331 3.496347 3.487463 29 H 1.950268 3.253883 3.683528 4.211953 4.033303 6 7 8 9 10 6 C 0.000000 7 H 1.090303 0.000000 8 H 1.089395 1.761890 0.000000 9 C 2.405844 3.345300 2.888962 0.000000 10 C 2.935243 4.019572 2.858427 1.529618 0.000000 11 H 3.507382 4.538823 3.269527 2.157537 1.091807 12 H 3.834812 4.915534 3.805179 2.167275 1.091737 13 H 2.590248 3.651524 2.212316 2.208986 1.087656 14 C 3.822508 4.647315 4.326107 1.527253 2.457097 15 H 4.225001 5.038696 4.556782 2.158818 2.709094 16 H 4.176802 4.812661 4.876368 2.199894 3.441211 17 H 4.564303 5.464211 4.999176 2.163491 2.647574 18 H 2.221282 2.735152 2.488161 2.239939 2.910483 19 H 2.635678 2.297188 3.599941 3.361703 4.668842 20 H 3.435112 3.598340 4.298673 2.843048 4.277061 21 H 3.205651 3.196208 4.270099 3.351051 4.661976 22 H 3.910158 4.237725 4.897484 2.867699 4.312083 23 C 3.807705 4.530692 4.439733 2.627169 3.225921 24 H 4.079638 4.931417 4.464344 2.895638 2.934915 25 H 4.571795 5.295965 5.244811 2.926918 3.641264 26 H 4.232434 4.764620 4.930874 3.548409 4.191354 27 H 2.195487 2.947770 2.350351 2.782397 2.720808 28 O 2.499802 2.528614 3.218714 3.652743 4.317759 29 H 2.761364 2.633561 3.231808 4.325085 4.772675 11 12 13 14 15 11 H 0.000000 12 H 1.758065 0.000000 13 H 1.756884 1.760413 0.000000 14 C 2.648803 2.704341 3.445265 0.000000 15 H 2.438069 3.087146 3.708011 1.092040 0.000000 16 H 3.686144 3.700734 4.345633 1.087200 1.760890 17 H 2.913495 2.431579 3.686664 1.091721 1.759872 18 H 2.826001 3.935037 3.169839 2.928751 2.782511 19 H 5.074900 5.479443 4.833829 3.996164 4.400603 20 H 4.503718 4.964030 4.822560 2.778378 3.071921 21 H 5.464233 5.072801 4.839825 4.012333 4.892520 22 H 4.972866 4.561652 4.871015 2.829786 3.760084 23 C 4.230788 2.981125 3.558442 3.196519 4.234934 24 H 3.961420 2.427760 3.152252 3.558854 4.479030 25 H 4.501287 3.268571 4.226257 2.936105 4.000595 26 H 5.232816 3.983354 4.351211 4.186442 5.244646 27 H 3.709164 3.053824 2.140055 4.218340 4.897264 28 O 5.265133 4.733947 3.970148 4.927446 5.741593 29 H 5.684937 5.226285 4.221254 5.702435 6.445155 16 17 18 19 20 16 H 0.000000 17 H 1.759579 0.000000 18 H 3.274901 3.927250 0.000000 19 H 3.647092 4.955028 2.694114 0.000000 20 H 2.193244 3.775555 2.492866 1.754565 0.000000 21 H 3.621690 4.555141 4.165557 2.387834 2.958423 22 H 2.163473 3.272081 4.043335 2.941944 2.356027 23 C 3.415656 3.015336 4.705646 4.599617 4.393651 24 H 4.048955 3.196667 5.032485 5.374099 5.178296 25 H 2.992654 2.534765 5.049058 4.950317 4.382537 26 H 4.244894 4.053884 5.446814 4.872020 4.934852 27 H 4.756226 4.466424 3.978132 4.353342 4.874077 28 O 5.031659 5.351628 4.485974 3.534082 4.543965 29 H 5.886709 6.136434 4.929629 4.109005 5.291292 21 22 23 24 25 21 H 0.000000 22 H 1.754916 0.000000 23 C 2.966676 2.700248 0.000000 24 H 3.937320 3.728209 1.092147 0.000000 25 H 3.358335 2.508132 1.091499 1.769400 0.000000 26 H 2.831960 2.996520 1.090889 1.764715 1.766087 27 H 3.611415 4.270380 2.692255 2.518587 3.721014 28 O 2.319989 3.710107 3.084603 3.529209 4.039229 29 H 3.207114 4.654131 3.882857 4.148275 4.895249 26 27 28 29 26 H 0.000000 27 H 2.978350 0.000000 28 O 2.800528 2.048952 0.000000 29 H 3.572471 2.251830 0.959277 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 -1.266088 0.267528 0.683473 2 6 0 -0.189510 0.652928 -0.345901 3 6 0 -0.419875 -0.243013 -1.580465 4 6 0 0.051892 -1.646979 -1.118770 5 6 0 0.452451 -1.404117 0.345077 6 6 0 -0.848684 -1.159630 1.127872 7 1 0 -1.623969 -1.876620 0.856540 8 1 0 -0.699750 -1.220244 2.205335 9 6 0 1.079125 0.011348 0.290945 10 6 0 1.462801 0.568518 1.662836 11 1 0 2.321645 0.020041 2.054757 12 1 0 1.758387 1.616166 1.579449 13 1 0 0.669864 0.505667 2.404656 14 6 0 2.321188 0.106604 -0.592631 15 1 0 3.116009 -0.522016 -0.185631 16 1 0 2.146972 -0.201613 -1.620568 17 1 0 2.694142 1.132460 -0.612118 18 1 0 1.093276 -2.176783 0.769705 19 1 0 -0.734957 -2.396219 -1.196932 20 1 0 0.895963 -2.000906 -1.709108 21 1 0 -1.465584 -0.226820 -1.876375 22 1 0 0.164673 0.121318 -2.424820 23 6 0 -0.149960 2.133343 -0.651659 24 1 0 0.055559 2.719679 0.246538 25 1 0 0.618925 2.361360 -1.392060 26 1 0 -1.111254 2.459069 -1.051479 27 1 0 -1.225086 0.966848 1.523571 28 8 0 -2.552648 0.347250 0.091132 29 1 0 -3.213670 0.221431 0.774822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4949787 1.1280662 1.0579738 Standard basis: CC-pVTZ (5D, 7F) There are 655 symmetry adapted cartesian basis functions of A symmetry. There are 582 symmetry adapted basis functions of A symmetry. 582 basis functions, 878 primitive gaussians, 655 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 719.5862288799 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. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 582 RedAO= T EigKep= 7.62D-05 NBF= 582 NBsUse= 582 1.00D-06 EigRej= -1.00D+00 NBFU= 582 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -467.083534875 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 582 NBasis= 582 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 582 NOA= 43 NOB= 43 NVA= 539 NVB= 539 **** Warning!!: The largest alpha MO coefficient is 0.15793277D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 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= 7.73D-13 3.33D-08 XBig12= 5.65D+00 3.28D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.73D-13 3.33D-08 XBig12= 2.74D-02 2.29D-02. 3 vectors produced by pass 2 Test12= 7.73D-13 3.33D-08 XBig12= 1.83D-04 2.83D-03. 3 vectors produced by pass 3 Test12= 7.73D-13 3.33D-08 XBig12= 1.85D-06 3.39D-04. 3 vectors produced by pass 4 Test12= 7.73D-13 3.33D-08 XBig12= 2.67D-08 2.80D-05. 3 vectors produced by pass 5 Test12= 7.73D-13 3.33D-08 XBig12= 1.83D-10 1.81D-06. 3 vectors produced by pass 6 Test12= 7.73D-13 3.33D-08 XBig12= 1.68D-12 2.21D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 = 106.5694 Anisotropy = 38.4016 XX= 130.7391 YX= 9.8508 ZX= 5.5685 XY= 2.1635 YY= 99.8781 ZY= -13.3342 XZ= 5.9848 YZ= -11.4893 ZZ= 89.0910 Eigenvalues: 79.6562 107.8815 132.1704 2 C Isotropic = 134.3253 Anisotropy = 35.0333 XX= 148.9125 YX= -19.2959 ZX= 15.1457 XY= -0.4143 YY= 130.6972 ZY= -2.0612 XZ= 6.8179 YZ= -9.4222 ZZ= 123.3661 Eigenvalues: 118.8257 126.4694 157.6808 3 C Isotropic = 160.6847 Anisotropy = 41.8674 XX= 134.4022 YX= 2.4064 ZX= 1.6336 XY= 0.9246 YY= 184.4496 ZY= 8.2531 XZ= 7.2272 YZ= 11.7249 ZZ= 163.2022 Eigenvalues: 133.7355 159.7221 188.5963 4 C Isotropic = 157.3447 Anisotropy = 25.7646 XX= 147.8036 YX= 0.5756 ZX= 9.3399 XY= 5.5072 YY= 151.9174 ZY= -3.2945 XZ= 4.9955 YZ= 6.7012 ZZ= 172.3130 Eigenvalues: 144.9454 152.5676 174.5211 5 C Isotropic = 138.1344 Anisotropy = 44.6148 XX= 129.0567 YX= 21.4739 ZX= -2.0018 XY= -0.3037 YY= 163.8917 ZY= -10.0365 XZ= 6.0755 YZ= -5.3482 ZZ= 121.4549 Eigenvalues: 118.3745 128.1512 167.8776 6 C Isotropic = 145.0877 Anisotropy = 24.2216 XX= 159.1247 YX= -4.2119 ZX= 1.6549 XY= -3.4707 YY= 154.2112 ZY= 5.0148 XZ= 1.8358 YZ= -0.9151 ZZ= 121.9272 Eigenvalues: 121.6912 152.3365 161.2355 7 H Isotropic = 31.0073 Anisotropy = 9.0867 XX= 32.4954 YX= 3.7342 ZX= -1.5161 XY= 4.6148 YY= 32.0389 ZY= -1.1572 XZ= -2.0462 YZ= -1.7722 ZZ= 28.4875 Eigenvalues: 27.7891 28.1676 37.0650 8 H Isotropic = 29.6351 Anisotropy = 9.1850 XX= 27.1307 YX= 0.8593 ZX= -1.2321 XY= 1.3846 YY= 27.1278 ZY= -2.6292 XZ= -1.5831 YZ= -2.4762 ZZ= 34.6466 Eigenvalues: 25.8864 27.2604 35.7584 9 C Isotropic = 134.8279 Anisotropy = 19.8223 XX= 137.5981 YX= -4.6805 ZX= 6.3935 XY= -1.5542 YY= 143.3770 ZY= -6.4523 XZ= 5.2942 YZ= -7.8841 ZZ= 123.5085 Eigenvalues: 119.9306 136.5102 148.0427 10 C Isotropic = 167.8940 Anisotropy = 35.1229 XX= 159.0580 YX= 4.5706 ZX= 7.5016 XY= 2.1365 YY= 158.1425 ZY= 10.6421 XZ= 0.6451 YZ= 12.3059 ZZ= 186.4816 Eigenvalues: 153.4263 158.9465 191.3093 11 H Isotropic = 31.0533 Anisotropy = 10.8323 XX= 33.1015 YX= -2.0317 ZX= 4.7326 XY= -1.6202 YY= 27.6001 ZY= -0.7905 XZ= 5.5248 YZ= -1.0091 ZZ= 32.4583 Eigenvalues: 26.8255 28.0596 38.2749 12 H Isotropic = 30.9898 Anisotropy = 9.3284 XX= 28.9097 YX= 3.0505 ZX= 2.1952 XY= 2.7945 YY= 34.3561 ZY= 1.9878 XZ= 2.8461 YZ= 3.2482 ZZ= 29.7037 Eigenvalues: 26.6977 29.0631 37.2088 13 H Isotropic = 30.8607 Anisotropy = 9.3061 XX= 30.3483 YX= 1.4653 ZX= -0.9620 XY= 1.0435 YY= 25.8096 ZY= 2.0683 XZ= -2.3861 YZ= 1.6948 ZZ= 36.4242 Eigenvalues: 25.0360 30.4812 37.0648 14 C Isotropic = 166.6605 Anisotropy = 36.7330 XX= 177.3243 YX= 0.9299 ZX= -20.3066 XY= -0.0900 YY= 152.0588 ZY= -0.4945 XZ= -13.3946 YZ= 0.1418 ZZ= 170.5985 Eigenvalues: 152.0503 156.7821 191.1492 15 H Isotropic = 31.1141 Anisotropy = 10.8383 XX= 36.9724 YX= -3.7175 ZX= 0.6521 XY= -3.4873 YY= 28.7551 ZY= -0.5146 XZ= -0.2264 YZ= -0.3611 ZZ= 27.6149 Eigenvalues: 27.1516 27.8512 38.3397 16 H Isotropic = 30.6302 Anisotropy = 9.2256 XX= 31.5296 YX= 0.4743 ZX= -3.7343 XY= 0.6358 YY= 25.7240 ZY= 2.0662 XZ= -2.4439 YZ= 2.3759 ZZ= 34.6370 Eigenvalues: 24.9320 30.1780 36.7806 17 H Isotropic = 31.0499 Anisotropy = 9.5608 XX= 33.1288 YX= 4.4477 ZX= -1.8043 XY= 3.5550 YY= 32.3970 ZY= -1.1461 XZ= -2.1748 YZ= -1.9386 ZZ= 27.6239 Eigenvalues: 26.9599 28.7661 37.4238 18 H Isotropic = 30.3667 Anisotropy = 10.1998 XX= 29.0068 YX= -3.1845 ZX= 1.3495 XY= -4.5338 YY= 33.4968 ZY= -3.2068 XZ= 1.9587 YZ= -3.0235 ZZ= 28.5966 Eigenvalues: 26.7558 27.1778 37.1666 19 H Isotropic = 30.6093 Anisotropy = 10.9274 XX= 29.2715 YX= 3.8585 ZX= 1.3237 XY= 4.2218 YY= 34.8348 ZY= 2.7585 XZ= 1.6915 YZ= 2.6282 ZZ= 27.7216 Eigenvalues: 26.7696 27.1640 37.8942 20 H Isotropic = 30.1004 Anisotropy = 11.2308 XX= 29.0712 YX= -2.7549 ZX= -3.4595 XY= -2.5135 YY= 30.5644 ZY= 4.3362 XZ= -4.0854 YZ= 4.7494 ZZ= 30.6655 Eigenvalues: 25.6079 27.1056 37.5876 21 H Isotropic = 29.5037 Anisotropy = 8.3130 XX= 32.5352 YX= -0.5530 ZX= 3.4942 XY= -0.5726 YY= 25.9844 ZY= 0.6323 XZ= 3.6300 YZ= 0.9366 ZZ= 29.9915 Eigenvalues: 25.5112 27.9542 35.0457 22 H Isotropic = 30.6783 Anisotropy = 9.5554 XX= 27.3920 YX= 0.0764 ZX= -1.5927 XY= 0.4418 YY= 28.5038 ZY= -2.1782 XZ= -2.0475 YZ= -2.1222 ZZ= 36.1391 Eigenvalues: 27.0008 27.9856 37.0486 23 C Isotropic = 173.0659 Anisotropy = 30.8048 XX= 156.2450 YX= 2.6389 ZX= -6.7915 XY= 6.6351 YY= 193.0268 ZY= 2.2226 XZ= -7.0212 YZ= -0.4929 ZZ= 169.9257 Eigenvalues: 152.8349 172.7603 193.6024 24 H Isotropic = 31.0878 Anisotropy = 10.3894 XX= 26.9619 YX= -0.1032 ZX= 1.2907 XY= 0.4513 YY= 35.9245 ZY= 4.5075 XZ= 1.6351 YZ= 3.3288 ZZ= 30.3770 Eigenvalues: 26.2092 29.0401 38.0141 25 H Isotropic = 31.2067 Anisotropy = 9.8491 XX= 30.0765 YX= 1.3343 ZX= -3.2592 XY= 2.2925 YY= 32.6251 ZY= -4.3107 XZ= -3.6695 YZ= -4.0556 ZZ= 30.9183 Eigenvalues: 26.4608 29.3864 37.7728 26 H Isotropic = 30.4370 Anisotropy = 10.3515 XX= 31.7208 YX= -3.4274 ZX= 2.7469 XY= -3.6866 YY= 32.6955 ZY= -2.9335 XZ= 2.4642 YZ= -3.1624 ZZ= 26.8946 Eigenvalues: 25.3546 28.6183 37.3379 27 H Isotropic = 27.8134 Anisotropy = 4.0693 XX= 29.6334 YX= -0.9047 ZX= 0.9494 XY= -2.2343 YY= 25.4040 ZY= 2.6978 XZ= -0.2276 YZ= 2.8947 ZZ= 28.4028 Eigenvalues: 23.3545 29.5595 30.5262 28 O Isotropic = 282.2977 Anisotropy = 35.2758 XX= 293.9869 YX= -0.4294 ZX= -9.4880 XY= 4.4830 YY= 277.4084 ZY= -8.5930 XZ= -23.2469 YZ= -15.1347 ZZ= 275.4980 Eigenvalues: 260.4721 280.6062 305.8150 29 H Isotropic = 31.1808 Anisotropy = 20.7742 XX= 40.3198 YX= 0.4793 ZX= -8.5143 XY= 0.2192 YY= 21.7887 ZY= -2.0114 XZ= -7.3712 YZ= -1.1565 ZZ= 31.4340 Eigenvalues: 21.4703 27.0420 45.0303 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.61749 -10.58018 -10.54076 -10.53500 -10.53137 Alpha occ. eigenvalues -- -10.52444 -10.52154 -10.52128 -10.51898 -10.51652 Alpha occ. eigenvalues -- -10.51622 -1.14396 -0.98255 -0.85766 -0.85059 Alpha occ. eigenvalues -- -0.83345 -0.76714 -0.75280 -0.71529 -0.68859 Alpha occ. eigenvalues -- -0.62529 -0.59321 -0.57278 -0.54898 -0.53950 Alpha occ. eigenvalues -- -0.51637 -0.50579 -0.47974 -0.47293 -0.46224 Alpha occ. eigenvalues -- -0.45161 -0.44927 -0.43872 -0.43481 -0.42274 Alpha occ. eigenvalues -- -0.40351 -0.38842 -0.38237 -0.36850 -0.36696 Alpha occ. eigenvalues -- -0.34292 -0.33765 -0.33071 Alpha virt. eigenvalues -- 0.05620 0.07316 0.08979 0.09391 0.09819 Alpha virt. eigenvalues -- 0.11198 0.12685 0.13087 0.13337 0.14251 Alpha virt. eigenvalues -- 0.14582 0.15602 0.16567 0.17076 0.18114 Alpha virt. eigenvalues -- 0.18872 0.19258 0.20015 0.21295 0.21492 Alpha virt. eigenvalues -- 0.21953 0.22346 0.23903 0.24746 0.24879 Alpha virt. eigenvalues -- 0.25914 0.26027 0.28156 0.30031 0.30151 Alpha virt. eigenvalues -- 0.30843 0.32318 0.33543 0.34889 0.36121 Alpha virt. eigenvalues -- 0.37040 0.38397 0.39162 0.39444 0.41644 Alpha virt. eigenvalues -- 0.42315 0.42494 0.43184 0.44898 0.45653 Alpha virt. eigenvalues -- 0.45905 0.46988 0.47371 0.47544 0.47728 Alpha virt. eigenvalues -- 0.48562 0.49051 0.49923 0.50152 0.50782 Alpha virt. eigenvalues -- 0.51046 0.51369 0.51864 0.52385 0.52506 Alpha virt. eigenvalues -- 0.53136 0.53691 0.54118 0.54896 0.55115 Alpha virt. eigenvalues -- 0.55738 0.56494 0.56889 0.57368 0.58368 Alpha virt. eigenvalues -- 0.59253 0.59848 0.61705 0.62410 0.63521 Alpha virt. eigenvalues -- 0.65579 0.67192 0.68533 0.69130 0.72576 Alpha virt. eigenvalues -- 0.73789 0.74255 0.77161 0.77433 0.78894 Alpha virt. eigenvalues -- 0.80263 0.82906 0.83947 0.84488 0.85243 Alpha virt. eigenvalues -- 0.86786 0.87418 0.88534 0.89959 0.92916 Alpha virt. eigenvalues -- 0.93256 0.94960 0.96124 0.97199 0.97583 Alpha virt. eigenvalues -- 0.98059 0.99035 1.00663 1.01679 1.03300 Alpha virt. eigenvalues -- 1.03532 1.04253 1.04631 1.05230 1.06299 Alpha virt. eigenvalues -- 1.06692 1.07085 1.08338 1.09016 1.10410 Alpha virt. eigenvalues -- 1.11714 1.11932 1.12790 1.14102 1.14324 Alpha virt. eigenvalues -- 1.14886 1.15207 1.16206 1.17027 1.17524 Alpha virt. eigenvalues -- 1.17843 1.18576 1.19973 1.20833 1.21570 Alpha virt. eigenvalues -- 1.22275 1.25274 1.25884 1.26139 1.26744 Alpha virt. eigenvalues -- 1.27483 1.28341 1.29137 1.30328 1.30687 Alpha virt. eigenvalues -- 1.31173 1.31606 1.32055 1.33201 1.33970 Alpha virt. eigenvalues -- 1.34307 1.35612 1.37243 1.37794 1.39113 Alpha virt. eigenvalues -- 1.39874 1.41088 1.42236 1.42897 1.43838 Alpha virt. eigenvalues -- 1.44200 1.44460 1.45954 1.47399 1.48593 Alpha virt. eigenvalues -- 1.49201 1.50951 1.51523 1.52042 1.52782 Alpha virt. eigenvalues -- 1.54852 1.55314 1.56494 1.57278 1.58585 Alpha virt. eigenvalues -- 1.59513 1.60294 1.60530 1.61464 1.62814 Alpha virt. eigenvalues -- 1.63116 1.65111 1.66815 1.67097 1.68396 Alpha virt. eigenvalues -- 1.70277 1.72134 1.73871 1.75502 1.76411 Alpha virt. eigenvalues -- 1.77764 1.79598 1.81909 1.84334 1.85802 Alpha virt. eigenvalues -- 1.88436 1.89791 1.92340 1.95811 1.97889 Alpha virt. eigenvalues -- 2.03884 2.06180 2.10774 2.17104 2.19329 Alpha virt. eigenvalues -- 2.20372 2.26676 2.29346 2.31350 2.32321 Alpha virt. eigenvalues -- 2.34626 2.38215 2.41489 2.43024 2.44238 Alpha virt. eigenvalues -- 2.44900 2.46263 2.47567 2.50132 2.52244 Alpha virt. eigenvalues -- 2.53563 2.54111 2.54738 2.55870 2.56971 Alpha virt. eigenvalues -- 2.58360 2.58579 2.60402 2.62486 2.62670 Alpha virt. eigenvalues -- 2.63702 2.63755 2.64517 2.66765 2.67487 Alpha virt. eigenvalues -- 2.69638 2.70609 2.71358 2.72086 2.73978 Alpha virt. eigenvalues -- 2.74717 2.75785 2.76543 2.78016 2.79187 Alpha virt. eigenvalues -- 2.79981 2.81721 2.82762 2.82907 2.83927 Alpha virt. eigenvalues -- 2.84480 2.85306 2.86288 2.87547 2.88407 Alpha virt. eigenvalues -- 2.88959 2.89110 2.90425 2.91595 2.94083 Alpha virt. eigenvalues -- 2.94617 2.95928 2.97376 2.98337 2.99067 Alpha virt. eigenvalues -- 3.00004 3.00863 3.01970 3.02400 3.02931 Alpha virt. eigenvalues -- 3.04420 3.04568 3.06413 3.06882 3.07612 Alpha virt. eigenvalues -- 3.07992 3.08585 3.09859 3.11112 3.11675 Alpha virt. eigenvalues -- 3.11942 3.13498 3.13731 3.13840 3.14528 Alpha virt. eigenvalues -- 3.14808 3.15575 3.17344 3.17860 3.18329 Alpha virt. eigenvalues -- 3.19007 3.20771 3.21455 3.22476 3.23958 Alpha virt. eigenvalues -- 3.24292 3.24816 3.25293 3.25845 3.27171 Alpha virt. eigenvalues -- 3.29092 3.29891 3.30843 3.31472 3.32353 Alpha virt. eigenvalues -- 3.33755 3.34548 3.35577 3.36394 3.38542 Alpha virt. eigenvalues -- 3.39550 3.40301 3.41758 3.42603 3.43002 Alpha virt. eigenvalues -- 3.43396 3.44716 3.45708 3.46041 3.47389 Alpha virt. eigenvalues -- 3.47653 3.48826 3.48924 3.49604 3.50567 Alpha virt. eigenvalues -- 3.51005 3.52192 3.52437 3.53777 3.54868 Alpha virt. eigenvalues -- 3.55438 3.56641 3.57131 3.58117 3.59738 Alpha virt. eigenvalues -- 3.59794 3.61003 3.61244 3.62154 3.63313 Alpha virt. eigenvalues -- 3.64180 3.65364 3.66683 3.67726 3.68745 Alpha virt. eigenvalues -- 3.68892 3.69442 3.70837 3.72772 3.73601 Alpha virt. eigenvalues -- 3.73901 3.74860 3.75211 3.76422 3.77291 Alpha virt. eigenvalues -- 3.78092 3.79050 3.80136 3.81209 3.81677 Alpha virt. eigenvalues -- 3.82282 3.83473 3.84617 3.85046 3.87277 Alpha virt. eigenvalues -- 3.87803 3.89117 3.90718 3.92463 3.92686 Alpha virt. eigenvalues -- 3.93560 3.94584 3.95183 3.96571 3.97507 Alpha virt. eigenvalues -- 3.98504 3.99292 4.00478 4.00798 4.02210 Alpha virt. eigenvalues -- 4.03739 4.04242 4.05344 4.06419 4.07935 Alpha virt. eigenvalues -- 4.08334 4.09419 4.10175 4.10605 4.10848 Alpha virt. eigenvalues -- 4.12156 4.12549 4.13487 4.14489 4.15247 Alpha virt. eigenvalues -- 4.15907 4.16450 4.17239 4.18252 4.18938 Alpha virt. eigenvalues -- 4.19645 4.20433 4.21351 4.23388 4.23636 Alpha virt. eigenvalues -- 4.24213 4.25333 4.26016 4.27719 4.28415 Alpha virt. eigenvalues -- 4.28791 4.29600 4.30846 4.32045 4.32765 Alpha virt. eigenvalues -- 4.33251 4.34308 4.34885 4.36400 4.37962 Alpha virt. eigenvalues -- 4.40520 4.40918 4.42739 4.44014 4.44207 Alpha virt. eigenvalues -- 4.46683 4.47997 4.48721 4.50040 4.50556 Alpha virt. eigenvalues -- 4.52545 4.56120 4.57617 4.58784 4.61149 Alpha virt. eigenvalues -- 4.61816 4.62618 4.65162 4.66685 4.67547 Alpha virt. eigenvalues -- 4.67871 4.70852 4.71754 4.72270 4.73958 Alpha virt. eigenvalues -- 4.74613 4.76092 4.77011 4.79835 4.81244 Alpha virt. eigenvalues -- 4.81849 4.82567 4.83523 4.84950 4.86476 Alpha virt. eigenvalues -- 4.88259 4.89900 4.91146 4.91680 4.92990 Alpha virt. eigenvalues -- 4.93858 4.96258 4.96665 4.99898 5.00470 Alpha virt. eigenvalues -- 5.00945 5.02096 5.03209 5.03627 5.05077 Alpha virt. eigenvalues -- 5.06629 5.07875 5.08972 5.09794 5.11613 Alpha virt. eigenvalues -- 5.12646 5.15868 5.16519 5.18393 5.19141 Alpha virt. eigenvalues -- 5.19224 5.20309 5.20917 5.23383 5.24541 Alpha virt. eigenvalues -- 5.24995 5.25085 5.26398 5.28967 5.30911 Alpha virt. eigenvalues -- 5.32692 5.32939 5.34142 5.36313 5.36985 Alpha virt. eigenvalues -- 5.37783 5.39690 5.40271 5.42347 5.45356 Alpha virt. eigenvalues -- 5.47647 5.48052 5.49534 5.53273 5.54794 Alpha virt. eigenvalues -- 5.57015 5.58968 5.62248 5.65886 5.68269 Alpha virt. eigenvalues -- 5.75772 5.78817 5.81691 5.84944 5.88423 Alpha virt. eigenvalues -- 5.89390 5.92404 5.93801 5.94592 5.95529 Alpha virt. eigenvalues -- 5.97851 6.04680 6.05667 6.11320 6.24950 Alpha virt. eigenvalues -- 6.54889 6.68142 6.69590 6.78659 6.95267 Alpha virt. eigenvalues -- 7.05216 7.29338 7.43258 11.01767 11.81041 Alpha virt. eigenvalues -- 12.23082 12.31169 12.56499 12.90443 13.47610 Alpha virt. eigenvalues -- 13.59951 13.86613 14.02908 14.09512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.027640 0.211907 -0.031614 0.006450 -0.045373 0.318313 2 C 0.211907 5.541437 0.234273 -0.046724 -0.117510 -0.050732 3 C -0.031614 0.234273 5.304697 0.289140 -0.041289 -0.012236 4 C 0.006450 -0.046724 0.289140 5.140347 0.306572 -0.050972 5 C -0.045373 -0.117510 -0.041289 0.306572 5.296560 0.249248 6 C 0.318313 -0.050732 -0.012236 -0.050972 0.249248 5.332580 7 H -0.037800 -0.006830 0.000971 -0.008843 -0.035550 0.385476 8 H -0.040665 0.011440 -0.001208 0.008927 -0.033668 0.399743 9 C -0.050080 0.261202 -0.034044 -0.068368 0.324991 -0.055727 10 C -0.005650 -0.061264 0.011412 0.007139 -0.060852 -0.003248 11 H 0.000456 0.009042 -0.000437 0.000234 -0.009041 -0.000771 12 H -0.001631 -0.007369 0.000415 -0.000719 0.010603 -0.000253 13 H 0.001573 -0.007975 -0.000149 -0.000012 -0.009379 0.004286 14 C 0.008204 -0.043913 -0.017290 -0.001915 -0.058264 0.007878 15 H -0.000770 0.009560 0.000576 -0.001433 -0.009683 0.000474 16 H -0.000035 -0.004793 0.001418 0.000574 -0.007167 -0.000187 17 H 0.000379 -0.009493 -0.000559 0.000150 0.010191 -0.000738 18 H 0.003194 0.020089 0.003985 -0.031332 0.380227 -0.022171 19 H 0.000214 0.005412 -0.041575 0.418639 -0.047191 -0.009052 20 H -0.001894 0.005989 -0.043152 0.424452 -0.045587 0.009002 21 H -0.009864 -0.053878 0.410747 -0.034188 0.004821 -0.001089 22 H 0.011064 -0.053976 0.427177 -0.044034 0.011333 -0.002995 23 C -0.078039 0.303923 -0.085674 0.008428 0.007697 0.012353 24 H -0.008986 -0.037144 0.011521 -0.000881 0.000800 -0.000239 25 H 0.010896 -0.035424 -0.011484 0.000483 0.000284 -0.000707 26 H -0.007071 -0.037239 -0.007962 0.000141 -0.001549 0.001606 27 H 0.458273 -0.063269 0.014056 -0.002191 0.012402 -0.063078 28 O 0.344371 -0.065701 -0.010772 0.000101 0.010392 -0.082227 29 H -0.040016 0.013901 0.000284 0.000047 -0.000188 -0.000384 7 8 9 10 11 12 1 C -0.037800 -0.040665 -0.050080 -0.005650 0.000456 -0.001631 2 C -0.006830 0.011440 0.261202 -0.061264 0.009042 -0.007369 3 C 0.000971 -0.001208 -0.034044 0.011412 -0.000437 0.000415 4 C -0.008843 0.008927 -0.068368 0.007139 0.000234 -0.000719 5 C -0.035550 -0.033668 0.324991 -0.060852 -0.009041 0.010603 6 C 0.385476 0.399743 -0.055727 -0.003248 -0.000771 -0.000253 7 H 0.545630 -0.023303 0.012424 0.000215 0.000005 0.000038 8 H -0.023303 0.555951 -0.005916 -0.003199 0.000364 0.000135 9 C 0.012424 -0.005916 5.283796 0.309791 -0.034028 -0.037442 10 C 0.000215 -0.003199 0.309791 5.127546 0.401592 0.405981 11 H 0.000005 0.000364 -0.034028 0.401592 0.548952 -0.029507 12 H 0.000038 0.000135 -0.037442 0.405981 -0.029507 0.549770 13 H 0.000281 -0.002423 -0.040058 0.415185 -0.029665 -0.033149 14 C -0.000402 -0.000138 0.297196 -0.085318 -0.008791 -0.010353 15 H -0.000001 -0.000055 -0.035177 -0.007911 0.002768 -0.000455 16 H -0.000038 0.000001 -0.045251 0.008641 0.000071 0.000014 17 H 0.000032 0.000020 -0.034261 -0.010135 -0.000753 0.002698 18 H -0.001792 -0.006466 -0.040423 -0.002609 0.002436 -0.000318 19 H 0.003339 0.000310 0.009422 -0.000317 -0.000007 0.000031 20 H 0.000462 -0.000431 -0.003981 -0.000169 -0.000013 0.000009 21 H 0.001320 -0.000099 0.014378 -0.000164 0.000035 -0.000014 22 H 0.000199 0.000108 -0.004173 -0.000286 0.000012 -0.000014 23 C -0.000958 -0.000508 -0.069015 -0.005597 -0.000369 0.000518 24 H 0.000016 -0.000038 -0.008923 0.001672 -0.000052 0.000188 25 H 0.000026 0.000042 -0.009972 -0.000503 -0.000093 0.000372 26 H -0.000090 -0.000068 0.010497 -0.000237 0.000039 -0.000181 27 H 0.007603 -0.011134 0.001160 -0.001305 0.000459 0.000233 28 O 0.010551 0.004008 0.004322 -0.000028 -0.000003 0.000003 29 H 0.000297 0.000363 -0.001308 0.000036 -0.000009 0.000008 13 14 15 16 17 18 1 C 0.001573 0.008204 -0.000770 -0.000035 0.000379 0.003194 2 C -0.007975 -0.043913 0.009560 -0.004793 -0.009493 0.020089 3 C -0.000149 -0.017290 0.000576 0.001418 -0.000559 0.003985 4 C -0.000012 -0.001915 -0.001433 0.000574 0.000150 -0.031332 5 C -0.009379 -0.058264 -0.009683 -0.007167 0.010191 0.380227 6 C 0.004286 0.007878 0.000474 -0.000187 -0.000738 -0.022171 7 H 0.000281 -0.000402 -0.000001 -0.000038 0.000032 -0.001792 8 H -0.002423 -0.000138 -0.000055 0.000001 0.000020 -0.006466 9 C -0.040058 0.297196 -0.035177 -0.045251 -0.034261 -0.040423 10 C 0.415185 -0.085318 -0.007911 0.008641 -0.010135 -0.002609 11 H -0.029665 -0.008791 0.002768 0.000071 -0.000753 0.002436 12 H -0.033149 -0.010353 -0.000455 0.000014 0.002698 -0.000318 13 H 0.562017 0.009070 -0.000010 -0.000403 0.000174 -0.000241 14 C 0.009070 5.133460 0.405265 0.418943 0.402638 -0.003076 15 H -0.000010 0.405265 0.543381 -0.029663 -0.029176 0.003013 16 H -0.000403 0.418943 -0.029663 0.556317 -0.032954 -0.000021 17 H 0.000174 0.402638 -0.029176 -0.032954 0.552962 -0.000387 18 H -0.000241 -0.003076 0.003013 -0.000021 -0.000387 0.566281 19 H -0.000025 0.000048 -0.000090 0.000225 0.000042 -0.000138 20 H 0.000000 -0.001351 0.000546 -0.003463 0.000204 -0.005329 21 H -0.000003 -0.000172 0.000042 0.000066 -0.000035 -0.000190 22 H 0.000018 -0.003448 0.000048 -0.003203 0.000508 -0.000479 23 C -0.000683 -0.000165 -0.000128 -0.000720 0.000369 -0.000009 24 H -0.000086 -0.000991 -0.000096 0.000065 0.000307 -0.000030 25 H -0.000019 0.002010 -0.000042 0.000123 -0.000299 -0.000020 26 H -0.000060 -0.000269 0.000042 -0.000082 -0.000131 0.000051 27 H -0.002232 -0.000652 0.000018 -0.000039 0.000001 -0.000590 28 O -0.000029 -0.000097 0.000004 -0.000013 -0.000003 -0.000246 29 H 0.000010 0.000044 -0.000002 0.000002 0.000002 -0.000011 19 20 21 22 23 24 1 C 0.000214 -0.001894 -0.009864 0.011064 -0.078039 -0.008986 2 C 0.005412 0.005989 -0.053878 -0.053976 0.303923 -0.037144 3 C -0.041575 -0.043152 0.410747 0.427177 -0.085674 0.011521 4 C 0.418639 0.424452 -0.034188 -0.044034 0.008428 -0.000881 5 C -0.047191 -0.045587 0.004821 0.011333 0.007697 0.000800 6 C -0.009052 0.009002 -0.001089 -0.002995 0.012353 -0.000239 7 H 0.003339 0.000462 0.001320 0.000199 -0.000958 0.000016 8 H 0.000310 -0.000431 -0.000099 0.000108 -0.000508 -0.000038 9 C 0.009422 -0.003981 0.014378 -0.004173 -0.069015 -0.008923 10 C -0.000317 -0.000169 -0.000164 -0.000286 -0.005597 0.001672 11 H -0.000007 -0.000013 0.000035 0.000012 -0.000369 -0.000052 12 H 0.000031 0.000009 -0.000014 -0.000014 0.000518 0.000188 13 H -0.000025 0.000000 -0.000003 0.000018 -0.000683 -0.000086 14 C 0.000048 -0.001351 -0.000172 -0.003448 -0.000165 -0.000991 15 H -0.000090 0.000546 0.000042 0.000048 -0.000128 -0.000096 16 H 0.000225 -0.003463 0.000066 -0.003203 -0.000720 0.000065 17 H 0.000042 0.000204 -0.000035 0.000508 0.000369 0.000307 18 H -0.000138 -0.005329 -0.000190 -0.000479 -0.000009 -0.000030 19 H 0.556230 -0.030092 -0.008635 0.004181 -0.000308 0.000029 20 H -0.030092 0.562820 0.004320 -0.013919 -0.000419 0.000037 21 H -0.008635 0.004320 0.507544 -0.027054 -0.004899 -0.000246 22 H 0.004181 -0.013919 -0.027054 0.559332 -0.010424 0.000115 23 C -0.000308 -0.000419 -0.004899 -0.010424 5.117360 0.401254 24 H 0.000029 0.000037 -0.000246 0.000115 0.401254 0.567823 25 H 0.000001 -0.000092 -0.000360 0.003041 0.407226 -0.033277 26 H -0.000017 -0.000005 0.002191 -0.001068 0.403354 -0.028217 27 H -0.000010 0.000134 0.001999 -0.000248 -0.022292 0.004487 28 O -0.000540 0.000079 0.025497 0.000523 -0.002985 -0.000497 29 H 0.000036 -0.000005 -0.002318 0.000030 0.000567 -0.000006 25 26 27 28 29 1 C 0.010896 -0.007071 0.458273 0.344371 -0.040016 2 C -0.035424 -0.037239 -0.063269 -0.065701 0.013901 3 C -0.011484 -0.007962 0.014056 -0.010772 0.000284 4 C 0.000483 0.000141 -0.002191 0.000101 0.000047 5 C 0.000284 -0.001549 0.012402 0.010392 -0.000188 6 C -0.000707 0.001606 -0.063078 -0.082227 -0.000384 7 H 0.000026 -0.000090 0.007603 0.010551 0.000297 8 H 0.000042 -0.000068 -0.011134 0.004008 0.000363 9 C -0.009972 0.010497 0.001160 0.004322 -0.001308 10 C -0.000503 -0.000237 -0.001305 -0.000028 0.000036 11 H -0.000093 0.000039 0.000459 -0.000003 -0.000009 12 H 0.000372 -0.000181 0.000233 0.000003 0.000008 13 H -0.000019 -0.000060 -0.002232 -0.000029 0.000010 14 C 0.002010 -0.000269 -0.000652 -0.000097 0.000044 15 H -0.000042 0.000042 0.000018 0.000004 -0.000002 16 H 0.000123 -0.000082 -0.000039 -0.000013 0.000002 17 H -0.000299 -0.000131 0.000001 -0.000003 0.000002 18 H -0.000020 0.000051 -0.000590 -0.000246 -0.000011 19 H 0.000001 -0.000017 -0.000010 -0.000540 0.000036 20 H -0.000092 -0.000005 0.000134 0.000079 -0.000005 21 H -0.000360 0.002191 0.001999 0.025497 -0.002318 22 H 0.003041 -0.001068 -0.000248 0.000523 0.000030 23 C 0.407226 0.403354 -0.022292 -0.002985 0.000567 24 H -0.033277 -0.028217 0.004487 -0.000497 -0.000006 25 H 0.559523 -0.027928 -0.000240 -0.000156 0.000077 26 H -0.027928 0.527523 -0.000887 0.011455 -0.000882 27 H -0.000240 -0.000887 0.559537 -0.037566 -0.010173 28 O -0.000156 0.011455 -0.037566 7.858958 0.316083 29 H 0.000077 -0.000882 -0.010173 0.316083 0.472257 Mulliken charges: 1 1 C -0.043447 2 C 0.075061 3 C -0.371229 4 C -0.320211 5 C -0.103833 6 C -0.364156 7 H 0.146721 8 H 0.147903 9 C 0.048968 10 C -0.440418 11 H 0.147073 12 H 0.150391 13 H 0.133986 14 C -0.448152 15 H 0.148953 16 H 0.141568 17 H 0.148247 18 H 0.136603 19 H 0.139836 20 H 0.141849 21 H 0.170246 22 H 0.147630 23 C -0.379859 24 H 0.131395 25 H 0.136513 26 H 0.157042 27 H 0.155548 28 O -0.385485 29 H 0.251259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.112101 2 C 0.075061 3 C -0.053353 4 C -0.038527 5 C 0.032770 6 C -0.069532 9 C 0.048968 10 C -0.008968 14 C -0.009385 23 C 0.045091 28 O -0.134226 Electronic spatial extent (au): = 1527.8505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0997 Y= -0.2776 Z= 1.3713 Tot= 1.4026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.8616 YY= -71.3973 ZZ= -69.4463 XY= 0.7820 XZ= -4.3253 YZ= 0.2784 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0401 YY= -1.4956 ZZ= 0.4555 XY= 0.7820 XZ= -4.3253 YZ= 0.2784 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.3117 YYY= 0.6970 ZZZ= 2.1092 XYY= -2.7196 XXY= -3.1824 XXZ= 14.0118 XZZ= -7.8299 YZZ= 1.0892 YYZ= 0.9130 XYZ= -1.7909 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -811.5038 YYYY= -655.0625 ZZZZ= -563.9988 XXXY= -4.2536 XXXZ= -43.0399 YYYX= 0.1337 YYYZ= 2.2232 ZZZX= -13.1305 ZZZY= -1.2531 XXYY= -251.8943 XXZZ= -228.6239 YYZZ= -203.6524 XXYZ= 0.9722 YYXZ= 0.6611 ZZXY= -5.6747 N-N= 7.195862288799D+02 E-N=-2.523988823723D+03 KE= 4.642262657549D+02 1\1\GINC-COMPUTE-0-10\SP\RM062X\CC-pVTZ\C10H18O1\ZDANOVSKAIA\26-May-20 16\0\\#N M062X/cc-pVTZ NMR Geom=Connectivity\\3. Borneol NMR (C10H18O) \\0,1\C\C,1,1.5385591\C,2,1.5427016,1,106.58574\C,3,1.551401,2,104.004 86,1,-72.340555,0\C,4,1.5369702,3,102.69109,2,1.9187505,0\C,5,1.538017 2,4,106.82149,3,70.401999,0\H,6,1.0903032,5,111.7378,4,44.569435,0\H,6 ,1.0893951,5,112.26482,4,165.90739,0\C,2,1.5577652,1,101.13769,6,-37.1 87895,0\C,9,1.5296182,2,114.89258,1,-62.234922,0\H,10,1.0918068,9,109. 65009,2,176.55901,0\H,10,1.0917372,9,110.42326,2,-65.47661,0\H,10,1.08 76563,9,114.06634,2,56.034358,0\C,9,1.5272527,2,113.58522,1,174.12053, 0\H,14,1.09204,9,109.90111,2,-169.03085,0\H,14,1.0871998,9,113.51578,2 ,-48.218424,0\H,14,1.0917211,9,110.28945,2,72.754778,0\H,5,1.0899439,4 ,114.34713,3,-162.08071,0\H,4,1.0893129,3,112.42264,2,121.78444,0\H,4, 1.0891363,3,111.61954,2,-117.57803,0\H,3,1.0868911,2,110.66414,1,49.02 0652,0\H,3,1.0896645,2,110.23181,1,167.76591,0\C,2,1.5121777,1,113.504 04,6,-164.19746,0\H,23,1.0921473,2,111.35959,1,59.820557,0\H,23,1.0914 988,2,111.10609,1,-179.42298,0\H,23,1.0908891,2,110.08267,1,-59.776716 ,0\H,1,1.0938438,2,109.11535,3,-172.61377,0\O,1,1.418612,2,109.94743,3 ,-53.622711,0\H,28,0.9592771,1,108.66146,2,-172.37328,0\\Version=EM64L -G09RevD.01\State=1-A\HF=-467.0835349\RMSD=3.303e-09\Dipole=-0.2829341 ,-0.3070258,-0.3608538\Quadrupole=-1.2973921,-2.3083968,3.6057889,-0.8 693006,0.5147578,-0.8178372\PG=C01 [X(C10H18O1)]\\@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 3 hours 47 minutes 7.8 seconds. File lengths (MBytes): RWF= 199 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 06:40:06 2016.