Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402096/Gau-16834.inp" -scrdir="/scratch/webmo-13362/402096/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16835. 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 6-Aug-2019 ****************************************** -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------- C12H15N ------- 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 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 N 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 H 14 B14 13 A13 1 D12 0 H 14 B15 13 A14 1 D13 0 C 12 B16 13 A15 1 D14 0 H 17 B17 12 A16 13 D15 0 H 17 B18 12 A17 13 D16 0 H 17 B19 12 A18 13 D17 0 C 1 B20 2 A19 3 D18 0 H 21 B21 1 A20 2 D19 0 H 21 B22 1 A21 2 D20 0 H 21 B23 1 A22 2 D21 0 C 1 B24 2 A23 3 D22 0 H 25 B25 1 A24 2 D23 0 H 25 B26 1 A25 2 D24 0 H 25 B27 1 A26 2 D25 0 Variables: B1 1.52104 B2 1.40048 B3 1.39089 B4 1.39636 B5 1.38983 B6 1.38036 B7 1.0847 B8 1.0828 B9 1.08373 B10 1.08249 B11 1.39375 B12 1.53826 B13 1.33933 B14 1.08079 B15 1.08047 B16 1.44128 B17 1.09446 B18 1.09555 B19 1.08725 B20 1.54028 B21 1.09217 B22 1.09275 B23 1.09101 B24 1.54113 B25 1.09108 B26 1.09274 B27 1.09221 A1 109.37461 A2 121.14212 A3 118.04303 A4 121.31679 A5 120.12476 A6 120.62531 A7 120.09072 A8 119.67608 A9 120.08251 A10 129.26441 A11 101.51138 A12 126.50526 A13 122.5661 A14 120.29154 A15 122.67346 A16 110.52995 A17 111.15595 A18 109.92682 A19 111.57884 A20 110.65851 A21 110.38294 A22 111.09052 A23 111.41084 A24 111.07212 A25 110.37941 A26 110.61457 D1 179.89038 D2 0.1839 D3 -0.07146 D4 -0.18807 D5 -179.97529 D6 -179.95188 D7 179.88001 D8 179.80054 D9 -179.76111 D10 -0.62219 D11 -178.81161 D12 179.73895 D13 -0.25354 D14 -179.89277 D15 -56.58744 D16 63.59817 D17 -176.1772 D18 -118.98771 D19 176.14621 D20 -64.11655 D21 55.95104 D22 117.40975 D23 -55.94284 D24 64.10268 D25 -176.10466 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 1.521038 3 6 0 1.321171 0.000000 1.985638 4 6 0 1.604831 0.002277 3.347292 5 6 0 0.532196 0.000616 4.241320 6 6 0 -0.782917 -0.001718 3.791761 7 6 0 -1.049627 -0.001635 2.417524 8 1 0 -2.076004 -0.002050 2.066635 9 1 0 -1.599660 -0.002190 4.502666 10 1 0 0.735332 0.002517 5.305841 11 1 0 2.621337 0.007347 3.719416 12 7 0 2.197678 -0.003548 0.902010 13 6 0 1.507233 0.016368 -0.306980 14 6 0 2.072898 0.044840 -1.520657 15 1 0 3.144175 0.059083 -1.663014 16 1 0 1.457474 0.054626 -2.408672 17 6 0 3.637004 0.006890 0.976305 18 1 0 4.056447 -0.833449 0.414398 19 1 0 4.047566 0.934491 0.562508 20 1 0 3.955224 -0.080623 2.012251 21 6 0 -0.694136 1.252889 -0.566486 22 1 0 -0.625966 1.271574 -1.656365 23 1 0 -1.751475 1.259714 -0.290641 24 1 0 -0.234888 2.164321 -0.180880 25 6 0 -0.660497 -1.273697 -0.562593 26 1 0 -0.175645 -2.170989 -0.174982 27 1 0 -1.716794 -1.308978 -0.284992 28 1 0 -0.592255 -1.292958 -1.652502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521038 0.000000 3 C 2.385005 1.400480 0.000000 4 C 3.712122 2.431191 1.390888 0.000000 5 C 4.274579 2.771852 2.389682 1.396364 0.000000 6 C 3.871745 2.401904 2.772953 2.428767 1.389831 7 C 2.635553 1.380364 2.409815 2.812584 2.414208 8 H 2.929296 2.146502 3.398141 3.897261 3.395875 9 H 4.778380 3.383640 3.855734 3.406416 2.147818 10 H 5.356554 3.855574 3.371493 2.142882 1.083731 11 H 4.550331 3.421158 2.167134 1.082491 2.153355 12 N 2.375589 2.283199 1.393746 2.516130 3.731600 13 C 1.538264 2.369318 2.300214 3.655603 4.651663 14 C 2.571247 3.681145 3.586253 4.890586 5.964569 15 H 3.557379 4.475211 4.079154 5.241753 6.456548 16 H 2.815833 4.191639 4.396763 5.758088 6.714272 17 C 3.765769 3.677578 2.526239 3.122712 4.505573 18 H 4.161866 4.286497 3.262694 3.912893 5.268903 19 H 4.191954 4.263196 3.214312 3.819817 5.173355 20 H 4.438406 3.986425 2.635421 2.704358 4.085641 21 C 1.540280 2.531662 3.484900 4.708178 5.117330 22 H 2.179972 3.479171 4.321161 5.623536 6.143237 23 H 2.176928 2.817219 4.026099 5.106906 5.228685 24 H 2.184531 2.763329 3.435026 4.528465 4.982558 25 C 1.541126 2.529838 3.470272 4.695425 5.111161 26 H 2.185100 2.760531 3.409095 4.505508 4.971984 27 H 2.177619 2.814703 4.012283 5.093729 5.221158 28 H 2.180199 3.477624 4.309176 5.612732 6.137985 6 7 8 9 10 6 C 0.000000 7 C 1.399879 0.000000 8 H 2.155953 1.084699 0.000000 9 H 1.082800 2.156468 2.482166 0.000000 10 H 2.144187 3.395360 4.289066 2.469271 0.000000 11 H 3.405035 3.894994 4.979637 4.293063 2.464505 12 N 4.151459 3.583542 4.429527 5.233020 4.640283 13 C 4.695188 3.736412 4.298136 5.725890 5.665667 14 C 6.031553 5.026091 5.484911 7.054807 6.956432 15 H 6.721631 5.851705 6.415940 7.779674 7.373647 16 H 6.593019 5.438832 5.702373 7.557505 7.748414 17 C 5.240474 4.903233 5.816129 6.313315 5.211967 18 H 5.959682 5.547650 6.405316 7.028263 5.971169 19 H 5.885416 5.504434 6.374764 6.949343 5.859921 20 H 5.061903 5.021854 6.031984 6.088107 4.606772 21 C 4.536103 3.256458 3.227655 5.300141 6.171793 22 H 5.597141 4.289187 4.193502 6.364293 7.206661 23 H 4.381246 3.068835 2.693347 4.958955 6.251829 24 H 4.557843 3.479492 3.624113 5.337787 5.976523 25 C 4.537986 3.263535 3.245548 5.306185 6.165677 26 H 4.561750 3.491566 3.652466 5.349009 5.966023 27 H 4.381891 3.075362 2.714267 4.964180 6.244226 28 H 5.598540 4.294394 4.207129 6.369226 7.201339 11 12 13 14 15 11 H 0.000000 12 N 2.849102 0.000000 13 C 4.177699 1.392396 0.000000 14 C 5.268828 2.426361 1.339328 0.000000 15 H 5.408011 2.734799 2.126084 1.080788 0.000000 16 H 6.237810 3.392919 2.102629 1.080469 1.844176 17 C 2.925104 1.441280 2.486531 2.946640 2.685444 18 H 3.699949 2.093209 2.782278 2.906939 2.438133 19 H 3.586055 2.101729 2.837649 3.005057 2.556443 20 H 2.168272 2.080275 3.373559 4.005038 3.766284 21 C 5.559918 3.478175 2.538179 3.166434 4.166555 22 H 6.406424 4.017983 2.819028 2.967686 3.960321 23 H 6.063865 4.314401 3.487886 4.196985 5.224204 24 H 5.293663 3.433611 2.768500 3.407797 4.248155 25 C 5.545007 3.453622 2.535479 3.182432 4.178846 26 H 5.266364 3.389746 2.762975 3.431717 4.267161 27 H 6.048750 4.293741 3.485882 4.209686 5.234458 28 H 6.393393 3.996478 2.816489 2.984983 3.973542 16 17 18 19 20 16 H 0.000000 17 C 4.026251 0.000000 18 H 3.938662 1.094460 0.000000 19 H 4.038644 1.095551 1.774155 0.000000 20 H 5.079528 1.087247 1.769217 1.772213 0.000000 21 C 3.075534 4.763559 5.280434 4.884644 5.481303 22 H 2.527380 5.167523 5.535718 5.184489 6.022830 23 H 4.029348 5.675423 6.213724 5.870478 6.298113 24 H 3.503992 4.580954 5.268448 4.517137 5.235135 25 C 3.107773 4.740952 4.837137 5.320507 5.418313 26 H 3.551030 4.539264 4.477387 5.293714 5.120322 27 H 4.055294 5.655575 5.834860 6.243337 6.241632 28 H 2.566937 5.146539 5.108195 5.603190 5.964875 21 22 23 24 25 21 C 0.000000 22 H 1.092169 0.000000 23 H 1.092750 1.769778 0.000000 24 H 1.091013 1.768332 1.769293 0.000000 25 C 2.526812 2.770547 2.771707 3.485228 0.000000 26 H 3.484974 3.774722 3.777081 4.335719 1.091080 27 H 2.772766 3.119266 2.568933 3.777657 1.092735 28 H 2.769683 2.564756 3.116824 3.774409 1.092214 26 27 28 26 H 0.000000 27 H 1.769266 0.000000 28 H 1.768493 1.770573 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 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 0.929049 -1.024414 0.004179 2 6 0 -0.544221 -0.646241 -0.000157 3 6 0 -0.665762 0.748952 0.002860 4 6 0 -1.914122 1.362255 -0.002367 5 6 0 -3.046755 0.545582 -0.006779 6 6 0 -2.938285 -0.840010 -0.007485 7 6 0 -1.673515 -1.440018 -0.004527 8 1 0 -1.588824 -2.521404 -0.006484 9 1 0 -3.829923 -1.454354 -0.011723 10 1 0 -4.027335 1.007013 -0.011047 11 1 0 -2.021818 2.439372 -0.005157 12 7 0 0.601738 1.328504 0.012377 13 6 0 1.601173 0.359202 -0.006361 14 6 0 2.917471 0.605419 -0.029514 15 1 0 3.321748 1.607695 -0.039831 16 1 0 3.624627 -0.211439 -0.038791 17 6 0 0.887657 2.741127 0.006457 18 1 0 1.533192 3.005613 0.849768 19 1 0 1.393851 3.038209 -0.918606 20 1 0 -0.036953 3.306702 0.092062 21 6 0 1.309652 -1.834496 -1.249364 22 1 0 2.382319 -2.039395 -1.264718 23 1 0 0.779620 -2.790030 -1.260450 24 1 0 1.053595 -1.291543 -2.160378 25 6 0 1.305204 -1.807196 1.277297 26 1 0 1.047099 -1.243420 2.175069 27 1 0 0.773580 -2.761389 1.308316 28 1 0 2.377782 -2.012127 1.299889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2190200 0.7928810 0.5376834 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 467 symmetry adapted cartesian basis functions of A symmetry. There are 441 symmetry adapted basis functions of A symmetry. 441 basis functions, 666 primitive gaussians, 467 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 794.7682781825 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 441 RedAO= T EigKep= 1.01D-06 NBF= 441 NBsUse= 439 1.00D-06 EigRej= 7.20D-07 NBFU= 439 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -521.202858026 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 439 NBasis= 441 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 439 NOA= 47 NOB= 47 NVA= 392 NVB= 392 **** Warning!!: The largest alpha MO coefficient is 0.19211850D+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= 28 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 6.14D-13 3.33D-08 XBig12= 9.47D+01 1.83D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.14D-13 3.33D-08 XBig12= 3.04D-01 2.93D-01. 3 vectors produced by pass 2 Test12= 6.14D-13 3.33D-08 XBig12= 1.43D-03 1.64D-02. 3 vectors produced by pass 3 Test12= 6.14D-13 3.33D-08 XBig12= 3.14D-06 3.97D-04. 3 vectors produced by pass 4 Test12= 6.14D-13 3.33D-08 XBig12= 8.46D-09 2.49D-05. 3 vectors produced by pass 5 Test12= 6.14D-13 3.33D-08 XBig12= 4.05D-11 1.85D-06. 1 vectors produced by pass 6 Test12= 6.14D-13 3.33D-08 XBig12= 1.02D-13 7.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 132.4350 Anisotropy = 20.5905 XX= 140.2389 YX= 7.7127 ZX= -0.0873 XY= 10.5412 YY= 132.0983 ZY= 0.2613 XZ= 0.1095 YZ= -0.3206 ZZ= 124.9678 Eigenvalues: 124.9670 126.1760 146.1620 2 C Isotropic = 39.6579 Anisotropy = 161.5502 XX= -20.3337 YX= 17.6397 ZX= -0.3317 XY= 21.1590 YY= -8.0433 ZY= -0.2868 XZ= -0.9418 YZ= -1.2946 ZZ= 147.3507 Eigenvalues: -34.5379 6.1536 147.3580 3 C Isotropic = 31.3020 Anisotropy = 130.2246 XX= -27.3757 YX= -32.0794 ZX= -1.0522 XY= -42.6827 YY= 3.1861 ZY= -0.2028 XZ= -1.3186 YZ= 1.9550 ZZ= 118.0954 Eigenvalues: -52.4800 28.2675 118.1183 4 C Isotropic = 76.5722 Anisotropy = 146.8927 XX= 59.0189 YX= 7.6896 ZX= -0.5429 XY= 17.8874 YY= -3.7764 ZY= 0.4706 XZ= -2.9420 YZ= 0.3624 ZZ= 174.4740 Eigenvalues: -6.2840 61.4999 174.5006 5 C Isotropic = 50.0856 Anisotropy = 181.8746 XX= -43.9213 YX= 37.1357 ZX= -0.8857 XY= 39.3168 YY= 22.8480 ZY= 0.1408 XZ= -1.2611 YZ= 0.2708 ZZ= 171.3299 Eigenvalues: -61.2936 40.2150 171.3353 6 C Isotropic = 60.6930 Anisotropy = 166.2216 XX= -13.2870 YX= -45.4718 ZX= -0.7372 XY= -48.5687 YY= 23.8597 ZY= -0.3464 XZ= -0.1155 YZ= 0.0546 ZZ= 171.5064 Eigenvalues: -45.2702 55.8418 171.5074 7 C Isotropic = 56.4457 Anisotropy = 176.8679 XX= 40.2878 YX= 10.8840 ZX= -0.3849 XY= 9.5772 YY= -45.3059 ZY= -0.3862 XZ= -0.3906 YZ= -0.5837 ZZ= 174.3553 Eigenvalues: -46.5126 41.4921 174.3576 8 H Isotropic = 24.6512 Anisotropy = 8.2945 XX= 30.0078 YX= 1.7283 ZX= 0.0156 XY= 0.4990 YY= 23.0095 ZY= 0.0116 XZ= 0.0270 YZ= 0.0092 ZZ= 20.9362 Eigenvalues: 20.9361 22.8366 30.1808 9 H Isotropic = 24.9737 Anisotropy = 4.6936 XX= 26.6822 YX= -1.2229 ZX= 0.0153 XY= -1.5385 YY= 26.7608 ZY= -0.0035 XZ= 0.0725 YZ= 0.0329 ZZ= 21.4782 Eigenvalues: 21.4777 25.3407 28.1028 10 H Isotropic = 24.6189 Anisotropy = 4.9633 XX= 25.5785 YX= 1.3078 ZX= 0.0067 XY= 1.6226 YY= 27.0139 ZY= 0.0026 XZ= -0.0067 YZ= 0.0100 ZZ= 21.2643 Eigenvalues: 21.2643 24.6646 27.9277 11 H Isotropic = 25.3606 Anisotropy = 7.5027 XX= 30.2959 YX= -0.0093 ZX= 0.0588 XY= 1.1832 YY= 24.9518 ZY= 0.0572 XZ= 0.2723 YZ= -0.0899 ZZ= 20.8341 Eigenvalues: 20.8310 24.8884 30.3624 12 N Isotropic = 131.5026 Anisotropy = 46.7174 XX= 151.0091 YX= -29.7616 ZX= 0.1702 XY= -25.4482 YY= 97.1033 ZY= -0.2501 XZ= 1.4698 YZ= 2.0349 ZZ= 146.3953 Eigenvalues: 85.4539 146.4063 162.6475 13 C Isotropic = 12.6025 Anisotropy = 135.2734 XX= 13.6010 YX= 30.1935 ZX= 2.0724 XY= 33.6908 YY= -78.5173 ZY= -0.6423 XZ= 2.5197 YZ= 0.1694 ZZ= 102.7236 Eigenvalues: -88.5138 23.5364 102.7847 14 C Isotropic = 110.2031 Anisotropy = 95.9886 XX= 115.2911 YX= 25.9353 ZX= 0.8730 XY= 4.7309 YY= 41.2046 ZY= 0.5247 XZ= 3.4996 YZ= -1.0356 ZZ= 174.1136 Eigenvalues: 38.1533 118.2606 174.1955 15 H Isotropic = 28.1719 Anisotropy = 7.0504 XX= 32.3103 YX= 2.8450 ZX= -0.1581 XY= 0.6385 YY= 27.3876 ZY= 0.0208 XZ= -0.3590 YZ= -0.0664 ZZ= 24.8178 Eigenvalues: 24.8083 26.8353 32.8722 16 H Isotropic = 28.1454 Anisotropy = 5.7896 XX= 31.7488 YX= 0.3011 ZX= -0.0934 XY= 1.8310 YY= 27.5693 ZY= 0.0041 XZ= 0.0283 YZ= -0.0463 ZZ= 25.1182 Eigenvalues: 25.1180 27.3132 32.0052 17 C Isotropic = 154.7322 Anisotropy = 41.9643 XX= 131.7449 YX= 10.0588 ZX= 0.2725 XY= 9.5855 YY= 180.8150 ZY= -0.0123 XZ= 0.0605 YZ= 0.1763 ZZ= 151.6368 Eigenvalues: 129.8509 151.6374 182.7085 18 H Isotropic = 29.1353 Anisotropy = 9.3178 XX= 27.6089 YX= 1.4910 ZX= 2.4312 XY= 3.1632 YY= 30.8670 ZY= 3.2809 XZ= 3.6628 YZ= 3.7688 ZZ= 28.9301 Eigenvalues: 25.0973 26.9615 35.3472 19 H Isotropic = 29.1987 Anisotropy = 9.8292 XX= 26.8202 YX= 1.4086 ZX= -2.1709 XY= 2.8513 YY= 30.9227 ZY= -3.8536 XZ= -3.2482 YZ= -4.2208 ZZ= 29.8533 Eigenvalues: 25.2140 26.6306 35.7515 20 H Isotropic = 28.4860 Anisotropy = 7.6771 XX= 30.2277 YX= -0.7725 ZX= -0.2669 XY= -2.7617 YY= 32.6359 ZY= 0.3958 XZ= -0.4120 YZ= 0.6290 ZZ= 22.5945 Eigenvalues: 22.5599 29.2940 33.6041 21 C Isotropic = 151.6535 Anisotropy = 40.8053 XX= 145.0713 YX= -0.2430 ZX= -8.9721 XY= -0.5440 YY= 147.8117 ZY= 20.2539 XZ= -10.4760 YZ= 21.1837 ZZ= 162.0775 Eigenvalues: 130.8179 145.2857 178.8571 22 H Isotropic = 30.6474 Anisotropy = 7.5828 XX= 33.6588 YX= -1.5611 ZX= -1.2851 XY= -2.1029 YY= 29.2668 ZY= 1.6163 XZ= -3.4925 YZ= 2.7416 ZZ= 29.0164 Eigenvalues: 26.9107 29.3288 35.7025 23 H Isotropic = 30.5061 Anisotropy = 8.4979 XX= 29.1561 YX= 2.0375 ZX= -0.0925 XY= 2.2969 YY= 33.9399 ZY= 2.2213 XZ= -0.5456 YZ= 4.9272 ZZ= 28.4223 Eigenvalues: 26.0984 29.2486 36.1714 24 H Isotropic = 30.9142 Anisotropy = 8.4047 XX= 27.6584 YX= -0.4819 ZX= 0.0645 XY= -0.5663 YY= 28.6472 ZY= 0.2058 XZ= -1.2695 YZ= 0.8341 ZZ= 36.4370 Eigenvalues: 27.4184 28.8068 36.5174 25 C Isotropic = 151.2251 Anisotropy = 41.5609 XX= 145.1444 YX= 0.0337 ZX= 9.1383 XY= -0.5343 YY= 146.4170 ZY= -20.2254 XZ= 10.5396 YZ= -22.2281 ZZ= 162.1138 Eigenvalues: 129.5610 145.1818 178.9323 26 H Isotropic = 30.8932 Anisotropy = 8.3190 XX= 27.6147 YX= -0.5291 ZX= -0.0353 XY= -0.6069 YY= 28.6950 ZY= -0.0697 XZ= 1.2954 YZ= -0.7151 ZZ= 36.3699 Eigenvalues: 27.3505 28.8898 36.4392 27 H Isotropic = 30.5134 Anisotropy = 8.4914 XX= 29.1411 YX= 2.0473 ZX= 0.0531 XY= 2.2889 YY= 33.7815 ZY= -2.2847 XZ= 0.4732 YZ= -5.0927 ZZ= 28.6177 Eigenvalues: 26.1271 29.2387 36.1743 28 H Isotropic = 30.6625 Anisotropy = 7.6210 XX= 33.6384 YX= -1.5717 ZX= 1.3127 XY= -2.0716 YY= 29.1729 ZY= -1.6082 XZ= 3.6120 YZ= -2.7101 ZZ= 29.1761 Eigenvalues: 26.9706 29.2737 35.7431 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.35019 -10.21221 -10.21016 -10.20936 -10.19857 Alpha occ. eigenvalues -- -10.17348 -10.17255 -10.17164 -10.17161 -10.16410 Alpha occ. eigenvalues -- -10.16354 -10.16344 -10.14437 -0.98376 -0.85591 Alpha occ. eigenvalues -- -0.82590 -0.76360 -0.74529 -0.73973 -0.69178 Alpha occ. eigenvalues -- -0.68968 -0.63864 -0.60291 -0.57632 -0.55471 Alpha occ. eigenvalues -- -0.51162 -0.49762 -0.47015 -0.46904 -0.45234 Alpha occ. eigenvalues -- -0.44366 -0.43738 -0.42739 -0.42573 -0.40490 Alpha occ. eigenvalues -- -0.39871 -0.39573 -0.37766 -0.37622 -0.36373 Alpha occ. eigenvalues -- -0.35084 -0.33586 -0.32754 -0.32677 -0.26131 Alpha occ. eigenvalues -- -0.25253 -0.18941 Alpha virt. eigenvalues -- -0.01578 -0.00515 -0.00247 0.00926 0.01343 Alpha virt. eigenvalues -- 0.02991 0.03060 0.03105 0.03228 0.03536 Alpha virt. eigenvalues -- 0.04858 0.05444 0.05601 0.06309 0.06403 Alpha virt. eigenvalues -- 0.06888 0.08040 0.08155 0.08756 0.08852 Alpha virt. eigenvalues -- 0.09781 0.10148 0.10237 0.11786 0.12168 Alpha virt. eigenvalues -- 0.12749 0.12856 0.13528 0.13821 0.13910 Alpha virt. eigenvalues -- 0.14124 0.15200 0.15910 0.16134 0.16239 Alpha virt. eigenvalues -- 0.17313 0.17386 0.17695 0.17812 0.18109 Alpha virt. eigenvalues -- 0.19275 0.19565 0.19748 0.20307 0.20389 Alpha virt. eigenvalues -- 0.21320 0.21454 0.21568 0.21935 0.22381 Alpha virt. eigenvalues -- 0.22641 0.23197 0.23795 0.24027 0.24447 Alpha virt. eigenvalues -- 0.24576 0.25605 0.25664 0.25978 0.26977 Alpha virt. eigenvalues -- 0.27177 0.27516 0.27961 0.28577 0.28991 Alpha virt. eigenvalues -- 0.29488 0.29782 0.30601 0.30946 0.32452 Alpha virt. eigenvalues -- 0.32822 0.33484 0.33869 0.34798 0.36340 Alpha virt. eigenvalues -- 0.38582 0.40459 0.40680 0.40713 0.41907 Alpha virt. eigenvalues -- 0.42261 0.44520 0.45357 0.46204 0.47414 Alpha virt. eigenvalues -- 0.47518 0.49285 0.49434 0.50224 0.50929 Alpha virt. eigenvalues -- 0.52032 0.52435 0.53117 0.54756 0.55169 Alpha virt. eigenvalues -- 0.55574 0.55923 0.56456 0.57540 0.57873 Alpha virt. eigenvalues -- 0.58681 0.59004 0.59256 0.60399 0.60675 Alpha virt. eigenvalues -- 0.61256 0.62630 0.63598 0.63631 0.64314 Alpha virt. eigenvalues -- 0.64496 0.64987 0.64998 0.65815 0.66053 Alpha virt. eigenvalues -- 0.66957 0.67393 0.68426 0.69793 0.70029 Alpha virt. eigenvalues -- 0.70802 0.71484 0.71718 0.73322 0.73718 Alpha virt. eigenvalues -- 0.74486 0.75604 0.76462 0.76569 0.78097 Alpha virt. eigenvalues -- 0.79512 0.79969 0.80446 0.80569 0.81460 Alpha virt. eigenvalues -- 0.81637 0.82245 0.82527 0.84443 0.85632 Alpha virt. eigenvalues -- 0.85961 0.86279 0.87016 0.87753 0.88088 Alpha virt. eigenvalues -- 0.89101 0.90566 0.92277 0.95839 0.96637 Alpha virt. eigenvalues -- 0.97277 0.97554 1.00323 1.01919 1.02434 Alpha virt. eigenvalues -- 1.05544 1.06064 1.06997 1.07533 1.07838 Alpha virt. eigenvalues -- 1.08993 1.10731 1.11765 1.13669 1.14976 Alpha virt. eigenvalues -- 1.17220 1.19650 1.20256 1.20729 1.21301 Alpha virt. eigenvalues -- 1.23066 1.23526 1.24066 1.25696 1.27219 Alpha virt. eigenvalues -- 1.27282 1.28001 1.28891 1.31965 1.33026 Alpha virt. eigenvalues -- 1.33751 1.34193 1.35275 1.35385 1.36710 Alpha virt. eigenvalues -- 1.38474 1.40848 1.41144 1.41993 1.43654 Alpha virt. eigenvalues -- 1.45206 1.45646 1.46533 1.47774 1.49376 Alpha virt. eigenvalues -- 1.50383 1.50889 1.54100 1.54960 1.56569 Alpha virt. eigenvalues -- 1.57727 1.59353 1.61583 1.62171 1.62370 Alpha virt. eigenvalues -- 1.66970 1.67412 1.68704 1.70123 1.71537 Alpha virt. eigenvalues -- 1.72716 1.75699 1.76246 1.80222 1.82789 Alpha virt. eigenvalues -- 1.86904 1.87242 1.90461 1.91508 1.92516 Alpha virt. eigenvalues -- 1.92960 1.93656 1.95012 1.96109 1.98755 Alpha virt. eigenvalues -- 1.99774 2.01737 2.02656 2.05888 2.08924 Alpha virt. eigenvalues -- 2.12761 2.16339 2.19305 2.20375 2.22580 Alpha virt. eigenvalues -- 2.24780 2.26184 2.27212 2.29161 2.30449 Alpha virt. eigenvalues -- 2.32301 2.33630 2.35030 2.35693 2.36792 Alpha virt. eigenvalues -- 2.38250 2.39929 2.41760 2.42417 2.42640 Alpha virt. eigenvalues -- 2.45492 2.47369 2.49983 2.51088 2.59055 Alpha virt. eigenvalues -- 2.62832 2.66586 2.66806 2.67536 2.67674 Alpha virt. eigenvalues -- 2.68550 2.71279 2.71558 2.75457 2.76047 Alpha virt. eigenvalues -- 2.77265 2.80595 2.81978 2.84016 2.84784 Alpha virt. eigenvalues -- 2.85283 2.86539 2.88177 2.89147 2.91928 Alpha virt. eigenvalues -- 2.94401 2.95539 2.96044 2.97846 3.00088 Alpha virt. eigenvalues -- 3.02602 3.06218 3.06896 3.14534 3.14957 Alpha virt. eigenvalues -- 3.16499 3.16527 3.18290 3.20833 3.21630 Alpha virt. eigenvalues -- 3.22542 3.23236 3.24164 3.25643 3.27212 Alpha virt. eigenvalues -- 3.28947 3.30510 3.30677 3.32220 3.33342 Alpha virt. eigenvalues -- 3.33995 3.34737 3.36009 3.36412 3.39216 Alpha virt. eigenvalues -- 3.43139 3.44680 3.45852 3.46691 3.48860 Alpha virt. eigenvalues -- 3.50903 3.52625 3.53956 3.55055 3.55822 Alpha virt. eigenvalues -- 3.56178 3.56910 3.58310 3.58605 3.60771 Alpha virt. eigenvalues -- 3.61491 3.62004 3.63540 3.64678 3.66061 Alpha virt. eigenvalues -- 3.67871 3.68327 3.69966 3.70965 3.73482 Alpha virt. eigenvalues -- 3.75555 3.75746 3.76265 3.77197 3.78066 Alpha virt. eigenvalues -- 3.79246 3.80670 3.81758 3.85300 3.86098 Alpha virt. eigenvalues -- 3.87818 3.88845 3.91224 3.92722 3.94358 Alpha virt. eigenvalues -- 3.96889 3.98381 4.02206 4.03576 4.04751 Alpha virt. eigenvalues -- 4.07494 4.10786 4.14921 4.17435 4.20218 Alpha virt. eigenvalues -- 4.21355 4.22590 4.25621 4.26424 4.29770 Alpha virt. eigenvalues -- 4.31975 4.33977 4.39444 4.40694 4.47265 Alpha virt. eigenvalues -- 4.49895 4.60732 4.65136 4.81054 4.86191 Alpha virt. eigenvalues -- 4.96164 5.13378 5.14452 5.25541 5.29390 Alpha virt. eigenvalues -- 5.39110 5.50207 5.69160 5.89885 23.67573 Alpha virt. eigenvalues -- 23.92431 23.93816 24.03893 24.04635 24.05725 Alpha virt. eigenvalues -- 24.08392 24.08620 24.19061 24.22408 24.23804 Alpha virt. eigenvalues -- 24.32239 35.75754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.120054 1.252844 -1.528377 -0.305719 -0.112587 0.152743 2 C 1.252844 7.143399 -1.208945 0.167142 -0.397977 -0.095839 3 C -1.528377 -1.208945 8.905855 -0.657764 -0.125767 -0.393740 4 C -0.305719 0.167142 -0.657764 6.632826 0.533871 -0.062107 5 C -0.112587 -0.397977 -0.125767 0.533871 5.323941 0.488828 6 C 0.152743 -0.095839 -0.393740 -0.062107 0.488828 5.284565 7 C -0.069269 0.375449 -0.225079 0.263583 -0.012669 0.493684 8 H -0.013138 0.006369 0.089668 -0.019732 0.013472 -0.064488 9 H -0.000396 -0.017363 -0.000202 0.030177 -0.063547 0.426103 10 H 0.002085 0.023477 -0.009129 -0.034278 0.403224 -0.062540 11 H 0.000180 0.001369 -0.016663 0.375018 -0.044807 0.012632 12 N 0.103852 -0.055713 0.170824 -0.214650 -0.037609 0.001298 13 C -0.488797 -0.922463 1.177735 0.018631 0.069396 -0.124770 14 C -0.011705 -0.386518 -0.011198 -0.173554 -0.008164 0.001396 15 H 0.017490 0.011674 0.002142 -0.000285 0.000134 0.000056 16 H 0.012838 0.002165 0.000705 0.000991 -0.000131 0.000045 17 C -0.065560 -0.152377 -0.097040 0.027845 0.011229 0.003015 18 H 0.012741 0.017319 -0.023966 0.002596 -0.002205 0.000074 19 H -0.004883 0.002118 -0.043703 0.028576 -0.000173 0.000446 20 H -0.004224 -0.042255 0.011091 -0.008752 0.024088 0.000540 21 C 0.308184 -0.007177 -0.045137 -0.061089 -0.001312 0.019521 22 H 0.052847 0.033734 -0.011951 0.003178 -0.000069 0.002111 23 H -0.042262 -0.036513 0.035489 0.000924 0.000573 -0.007860 24 H -0.063362 0.003297 0.015371 -0.004733 -0.000101 -0.001646 25 C 0.212899 -0.037073 0.005506 -0.032830 -0.005341 0.016089 26 H -0.062381 -0.000299 0.018265 -0.004767 0.000055 -0.002250 27 H -0.035365 -0.037013 0.031686 -0.000108 0.001021 -0.007826 28 H 0.054351 0.034591 -0.012831 0.002996 -0.000089 0.002204 7 8 9 10 11 12 1 C -0.069269 -0.013138 -0.000396 0.002085 0.000180 0.103852 2 C 0.375449 0.006369 -0.017363 0.023477 0.001369 -0.055713 3 C -0.225079 0.089668 -0.000202 -0.009129 -0.016663 0.170824 4 C 0.263583 -0.019732 0.030177 -0.034278 0.375018 -0.214650 5 C -0.012669 0.013472 -0.063547 0.403224 -0.044807 -0.037609 6 C 0.493684 -0.064488 0.426103 -0.062540 0.012632 0.001298 7 C 5.538687 0.324985 -0.037049 0.011886 -0.005684 -0.007646 8 H 0.324985 0.587424 -0.005620 -0.000481 0.000122 -0.002003 9 H -0.037049 -0.005620 0.595951 -0.006038 -0.000457 0.000577 10 H 0.011886 -0.000481 -0.006038 0.599564 -0.006483 0.000284 11 H -0.005684 0.000122 -0.000457 -0.006483 0.600666 -0.004636 12 N -0.007646 -0.002003 0.000577 0.000284 -0.004636 6.670175 13 C -0.188722 0.014946 -0.001774 -0.001153 0.013266 0.159060 14 C -0.160450 0.002596 -0.000177 -0.000067 0.002606 -0.103325 15 H 0.000842 0.000000 0.000000 0.000000 -0.000008 -0.009895 16 H 0.000089 0.000001 0.000000 0.000000 0.000001 0.002521 17 C -0.005539 0.000242 0.000179 0.000007 -0.004201 0.375957 18 H 0.001270 -0.000001 0.000000 0.000001 -0.000155 -0.045633 19 H 0.001721 -0.000001 0.000000 0.000001 -0.000070 -0.030699 20 H -0.005774 0.000001 -0.000002 0.000045 0.006005 -0.042877 21 C -0.053317 -0.009069 0.000254 -0.000019 -0.000342 0.071320 22 H 0.020921 -0.000264 -0.000001 0.000000 -0.000002 -0.004398 23 H -0.016900 0.000003 0.000013 0.000000 -0.000001 -0.000432 24 H -0.014233 0.000090 0.000002 0.000000 -0.000001 0.002601 25 C -0.035470 -0.009298 0.000166 0.000015 -0.000273 0.074393 26 H -0.014860 0.000091 0.000002 0.000000 0.000000 0.002548 27 H -0.019085 -0.000092 0.000014 0.000000 -0.000001 -0.000297 28 H 0.020703 -0.000260 -0.000001 0.000000 -0.000002 -0.004510 13 14 15 16 17 18 1 C -0.488797 -0.011705 0.017490 0.012838 -0.065560 0.012741 2 C -0.922463 -0.386518 0.011674 0.002165 -0.152377 0.017319 3 C 1.177735 -0.011198 0.002142 0.000705 -0.097040 -0.023966 4 C 0.018631 -0.173554 -0.000285 0.000991 0.027845 0.002596 5 C 0.069396 -0.008164 0.000134 -0.000131 0.011229 -0.002205 6 C -0.124770 0.001396 0.000056 0.000045 0.003015 0.000074 7 C -0.188722 -0.160450 0.000842 0.000089 -0.005539 0.001270 8 H 0.014946 0.002596 0.000000 0.000001 0.000242 -0.000001 9 H -0.001774 -0.000177 0.000000 0.000000 0.000179 0.000000 10 H -0.001153 -0.000067 0.000000 0.000000 0.000007 0.000001 11 H 0.013266 0.002606 -0.000008 0.000001 -0.004201 -0.000155 12 N 0.159060 -0.103325 -0.009895 0.002521 0.375957 -0.045633 13 C 6.688557 -0.534293 0.021955 -0.095639 -0.022540 0.017124 14 C -0.534293 7.618779 0.324551 0.485311 0.004927 -0.013922 15 H 0.021955 0.324551 0.582535 -0.036036 -0.011027 0.000034 16 H -0.095639 0.485311 -0.036036 0.566936 0.007041 0.000009 17 C -0.022540 0.004927 -0.011027 0.007041 5.060848 0.404368 18 H 0.017124 -0.013922 0.000034 0.000009 0.404368 0.573158 19 H 0.010323 -0.011768 -0.000197 -0.000056 0.428529 -0.056986 20 H 0.003733 0.027462 0.000274 -0.000026 0.404160 -0.022838 21 C -0.125129 -0.209960 0.004614 -0.018483 -0.001508 0.005828 22 H -0.039994 -0.021546 -0.000054 -0.000143 -0.001833 -0.000016 23 H 0.057229 0.003761 0.000043 -0.000228 0.000660 -0.000003 24 H -0.000355 0.000553 -0.000035 0.000021 0.000750 -0.000001 25 C -0.094575 -0.219159 0.004798 -0.020232 0.008934 -0.007148 26 H -0.000037 0.004725 -0.000023 0.000013 0.000814 -0.000021 27 H 0.055796 0.004237 0.000045 -0.000219 0.000438 0.000007 28 H -0.042728 -0.018606 -0.000052 -0.000225 -0.001877 0.000039 19 20 21 22 23 24 1 C -0.004883 -0.004224 0.308184 0.052847 -0.042262 -0.063362 2 C 0.002118 -0.042255 -0.007177 0.033734 -0.036513 0.003297 3 C -0.043703 0.011091 -0.045137 -0.011951 0.035489 0.015371 4 C 0.028576 -0.008752 -0.061089 0.003178 0.000924 -0.004733 5 C -0.000173 0.024088 -0.001312 -0.000069 0.000573 -0.000101 6 C 0.000446 0.000540 0.019521 0.002111 -0.007860 -0.001646 7 C 0.001721 -0.005774 -0.053317 0.020921 -0.016900 -0.014233 8 H -0.000001 0.000001 -0.009069 -0.000264 0.000003 0.000090 9 H 0.000000 -0.000002 0.000254 -0.000001 0.000013 0.000002 10 H 0.000001 0.000045 -0.000019 0.000000 0.000000 0.000000 11 H -0.000070 0.006005 -0.000342 -0.000002 -0.000001 -0.000001 12 N -0.030699 -0.042877 0.071320 -0.004398 -0.000432 0.002601 13 C 0.010323 0.003733 -0.125129 -0.039994 0.057229 -0.000355 14 C -0.011768 0.027462 -0.209960 -0.021546 0.003761 0.000553 15 H -0.000197 0.000274 0.004614 -0.000054 0.000043 -0.000035 16 H -0.000056 -0.000026 -0.018483 -0.000143 -0.000228 0.000021 17 C 0.428529 0.404160 -0.001508 -0.001833 0.000660 0.000750 18 H -0.056986 -0.022838 0.005828 -0.000016 -0.000003 -0.000001 19 H 0.565286 -0.028630 -0.006788 0.000036 0.000004 -0.000023 20 H -0.028630 0.549652 -0.000077 0.000000 -0.000002 0.000003 21 C -0.006788 -0.000077 5.755080 0.360490 0.373860 0.431120 22 H 0.000036 0.000000 0.360490 0.557255 -0.028973 -0.028198 23 H 0.000004 -0.000002 0.373860 -0.028973 0.564343 -0.028511 24 H -0.000023 0.000003 0.431120 -0.028198 -0.028511 0.546691 25 C 0.004973 -0.000643 -0.325502 -0.019830 -0.000066 0.018484 26 H 0.000001 -0.000001 0.018732 0.000017 -0.000013 -0.000476 27 H -0.000002 -0.000002 -0.000784 0.000266 0.000124 -0.000032 28 H -0.000012 0.000000 -0.020252 0.000751 0.000255 -0.000001 25 26 27 28 1 C 0.212899 -0.062381 -0.035365 0.054351 2 C -0.037073 -0.000299 -0.037013 0.034591 3 C 0.005506 0.018265 0.031686 -0.012831 4 C -0.032830 -0.004767 -0.000108 0.002996 5 C -0.005341 0.000055 0.001021 -0.000089 6 C 0.016089 -0.002250 -0.007826 0.002204 7 C -0.035470 -0.014860 -0.019085 0.020703 8 H -0.009298 0.000091 -0.000092 -0.000260 9 H 0.000166 0.000002 0.000014 -0.000001 10 H 0.000015 0.000000 0.000000 0.000000 11 H -0.000273 0.000000 -0.000001 -0.000002 12 N 0.074393 0.002548 -0.000297 -0.004510 13 C -0.094575 -0.000037 0.055796 -0.042728 14 C -0.219159 0.004725 0.004237 -0.018606 15 H 0.004798 -0.000023 0.000045 -0.000052 16 H -0.020232 0.000013 -0.000219 -0.000225 17 C 0.008934 0.000814 0.000438 -0.001877 18 H -0.007148 -0.000021 0.000007 0.000039 19 H 0.004973 0.000001 -0.000002 -0.000012 20 H -0.000643 -0.000001 -0.000002 0.000000 21 C -0.325502 0.018732 -0.000784 -0.020252 22 H -0.019830 0.000017 0.000266 0.000751 23 H -0.000066 -0.000013 0.000124 0.000255 24 H 0.018484 -0.000476 -0.000032 -0.000001 25 C 5.761493 0.426957 0.376036 0.360149 26 H 0.426957 0.547395 -0.028561 -0.028161 27 H 0.376036 -0.028561 0.563767 -0.028989 28 H 0.360149 -0.028161 -0.028989 0.555980 Mulliken charges: 1 1 C 0.504920 2 C 0.322579 3 C -0.052845 4 C -0.507987 5 C -0.057282 6 C -0.082283 7 C -0.182073 8 H 0.084439 9 H 0.079191 10 H 0.079597 11 H 0.071921 12 N -0.071087 13 C 0.375219 14 C -0.596491 15 H 0.086426 16 H 0.092733 17 C -0.376441 18 H 0.138329 19 H 0.141975 20 H 0.129051 21 C -0.463059 22 H 0.125666 23 H 0.124483 24 H 0.122726 25 C -0.463454 26 H 0.122234 27 H 0.124940 28 H 0.126575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.504920 2 C 0.322579 3 C -0.052845 4 C -0.436067 5 C 0.022315 6 C -0.003093 7 C -0.097634 12 N -0.071087 13 C 0.375219 14 C -0.417332 17 C 0.032915 21 C -0.090185 25 C -0.089705 Electronic spatial extent (au): = 2259.2392 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0255 Y= 0.6888 Z= 0.0188 Tot= 0.6896 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.3658 YY= -70.6431 ZZ= -84.4873 XY= -0.5115 XZ= 0.0377 YZ= 0.0512 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8671 YY= 7.8556 ZZ= -5.9886 XY= -0.5115 XZ= 0.0377 YZ= 0.0512 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.5572 YYY= 16.6628 ZZZ= 0.1600 XYY= -0.5769 XXY= 0.0125 XXZ= -0.0820 XZZ= 4.1555 YZZ= 1.0710 YYZ= 0.2035 XYZ= 0.0100 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1714.8724 YYYY= -1087.6273 ZZZZ= -283.1023 XXXY= -14.2567 XXXZ= 0.3376 YYYX= 17.9885 YYYZ= 0.7761 ZZZX= 0.3190 ZZZY= -0.0037 XXYY= -460.2739 XXZZ= -385.1098 YYZZ= -249.5997 XXYZ= 0.3877 YYXZ= 0.0267 ZZXY= -0.6409 N-N= 7.947682781825D+02 E-N=-2.798173889081D+03 KE= 5.188468456939D+02 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\C12H15N1\CESCHWARZ\06-Aug -2019\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C12H15N\\0,1\C\ C,1,1.521038498\C,2,1.400480212,1,109.3746088\C,3,1.390888414,2,121.14 21203,1,179.8903846,0\C,4,1.396363766,3,118.0430296,2,0.18389959,0\C,5 ,1.389831439,4,121.3167908,3,-0.07145574,0\C,2,1.380364431,3,120.12476 21,4,-0.18806538,0\H,7,1.084699072,2,120.6253135,3,-179.9752944,0\H,6, 1.082799535,5,120.0907242,4,-179.9518837,0\H,5,1.08373148,6,119.676080 2,7,179.8800068,0\H,4,1.082491221,5,120.0825069,6,179.8005441,0\N,3,1. 393745796,4,129.2644052,5,-179.7611099,0\C,1,1.538263631,2,101.5113817 ,3,-0.62219042,0\C,13,1.339327927,1,126.5052562,2,-178.8116076,0\H,14, 1.080788376,13,122.566101,1,179.7389534,0\H,14,1.080468724,13,120.2915 438,1,-0.25354067,0\C,12,1.441280147,13,122.6734604,1,-179.8927727,0\H ,17,1.094459558,12,110.5299477,13,-56.58744124,0\H,17,1.095550836,12,1 11.1559525,13,63.59816883,0\H,17,1.087247418,12,109.9268167,13,-176.17 72022,0\C,1,1.540279696,2,111.5788398,3,-118.987707,0\H,21,1.092169327 ,1,110.6585149,2,176.1462077,0\H,21,1.092749763,1,110.3829402,2,-64.11 655006,0\H,21,1.091013133,1,111.0905181,2,55.95104253,0\C,1,1.54112611 ,2,111.4108435,3,117.4097507,0\H,25,1.09108026,1,111.0721227,2,-55.942 84348,0\H,25,1.092735346,1,110.3794058,2,64.1026797,0\H,25,1.09221366, 1,110.6145673,2,-176.1046593,0\\Version=EM64L-G09RevD.01\State=1-A\HF= -521.202858\RMSD=3.595e-09\Dipole=0.2650143,-0.0066974,0.0576498\Quadr upole=5.2106957,-4.4526623,-0.7580334,-0.0179644,2.073901,0.0139617\PG =C01 [X(C12H15N1)]\\@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 1 hours 4 minutes 7.2 seconds. File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Tue Aug 6 10:44:24 2019.