Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379130/Gau-5568.inp" -scrdir="/scratch/webmo-13362/379130/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5569. 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 21-May-2019 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------------------- C6H9N cyclohexadienyl amine --------------------------- 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 H 5 B8 4 A7 3 D6 0 H 4 B9 5 A8 6 D7 0 H 3 B10 4 A9 5 D8 0 N 2 B11 3 A10 4 D9 0 H 12 B12 2 A11 3 D10 0 H 12 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.51533 B2 1.35432 B3 1.45987 B4 1.34491 B5 1.53841 B6 1.10421 B7 1.09633 B8 1.08684 B9 1.0883 B10 1.08842 B11 1.39289 B12 1.01347 B13 1.01393 B14 1.09845 B15 1.10176 A1 119.53272 A2 120.43732 A3 121.81382 A4 112.22787 A5 108.9951 A6 109.53634 A7 121.34926 A8 120.39883 A9 119.10214 A10 124.33021 A11 115.25238 A12 115.00408 A13 110.59621 A14 107.62075 D1 -1.5041 D2 -13.93157 D3 30.40254 D4 76.67046 D5 -167.67213 D6 -178.39376 D7 176.19738 D8 169.23344 D9 -172.32067 D10 -148.36092 D11 -16.40714 D12 153.67417 D13 -90.83436 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 1.515332 3 6 0 1.178360 0.000000 2.182905 4 6 0 2.442052 -0.033038 1.452684 5 6 0 2.496983 -0.338898 0.144163 6 6 0 1.228260 -0.720689 -0.581966 7 1 0 1.079601 -1.811396 -0.495099 8 1 0 1.303268 -0.508933 -1.655034 9 1 0 3.444498 -0.386460 -0.386104 10 1 0 3.353569 0.184090 2.006211 11 1 0 1.196097 0.077096 3.268450 12 7 0 -1.243186 0.183575 2.116099 13 1 0 -2.013454 -0.304349 1.673670 14 1 0 -1.254663 0.063169 3.122792 15 1 0 -0.921602 -0.456001 -0.386414 16 1 0 -0.015291 1.049957 -0.333520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515332 0.000000 3 C 2.480646 1.354321 0.000000 4 C 2.841655 2.443079 1.459874 0.000000 5 C 2.523997 2.868777 2.451548 1.344915 0.000000 6 C 1.538408 2.535089 2.857690 2.466973 1.510856 7 H 2.166060 2.913508 3.234597 2.968618 2.141467 8 H 2.167177 3.465363 3.873550 3.343833 2.165866 9 H 3.487549 3.953401 3.447397 2.123899 1.086844 10 H 3.912185 3.394300 2.190124 1.088301 2.115296 11 H 3.481287 2.123680 1.088424 2.204890 3.409770 12 N 2.461115 1.392886 2.429413 3.750736 4.260326 13 H 2.635867 2.042473 3.246479 4.469226 4.762838 14 H 3.366007 2.040122 2.609019 4.057613 4.807155 15 H 1.098455 2.161926 3.349504 3.856857 3.461495 16 H 1.101762 2.126241 2.976509 3.225204 2.910089 6 7 8 9 10 6 C 0.000000 7 H 1.104214 0.000000 8 H 1.096331 1.758376 0.000000 9 H 2.249841 2.763162 2.491997 0.000000 10 H 3.469038 3.925487 4.253084 2.461091 0.000000 11 H 3.932328 4.212396 4.959396 4.315780 2.501875 12 N 3.768991 4.024128 4.602764 5.344188 4.598068 13 H 3.971138 4.067153 4.703484 5.834265 5.399452 14 H 4.528197 4.695947 5.449581 5.881891 4.743119 15 H 2.174903 2.419446 2.561687 4.366654 4.940795 16 H 2.177919 3.067937 2.432105 3.746492 4.192050 11 12 13 14 15 11 H 0.000000 12 N 2.699881 0.000000 13 H 3.604170 1.013471 0.000000 14 H 2.455125 1.013933 1.676540 0.000000 15 H 4.257567 2.602891 2.336468 3.563003 0.000000 16 H 3.922768 2.873844 3.139365 3.802090 1.758439 16 16 H 0.000000 Stoichiometry C6H9N Framework group C1[X(C6H9N)] Deg. of freedom 42 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 0.235854 -1.201123 0.284767 2 6 0 0.979408 0.088120 -0.000210 3 6 0 0.292105 1.252707 -0.074622 4 6 0 -1.158936 1.266610 0.085124 5 6 0 -1.888736 0.138106 0.033483 6 6 0 -1.202788 -1.175762 -0.259627 7 1 0 -1.176253 -1.330562 -1.352614 8 1 0 -1.765949 -2.020960 0.153206 9 1 0 -2.971271 0.160002 0.127654 10 1 0 -1.643688 2.229606 0.233626 11 1 0 0.819679 2.196114 -0.202356 12 7 0 2.369158 -0.004363 0.012985 13 1 0 2.750990 -0.839416 -0.415985 14 1 0 2.857104 0.829381 -0.294976 15 1 0 0.779728 -2.060650 -0.129982 16 1 0 0.224108 -1.344918 1.377042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9711971 2.4347878 1.7015652 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 288.7289294949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 123 RedAO= T EigKep= 1.32D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=30100615. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -288.776696698 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0100 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34018 -10.21632 -10.18620 -10.17955 -10.16874 Alpha occ. eigenvalues -- -10.16209 -10.15786 -0.91137 -0.81175 -0.73037 Alpha occ. eigenvalues -- -0.71101 -0.61492 -0.57585 -0.50988 -0.50203 Alpha occ. eigenvalues -- -0.47757 -0.44266 -0.41605 -0.40069 -0.37976 Alpha occ. eigenvalues -- -0.36548 -0.32859 -0.32312 -0.31330 -0.26565 Alpha occ. eigenvalues -- -0.17169 Alpha virt. eigenvalues -- 0.00357 0.08000 0.09595 0.11285 0.12423 Alpha virt. eigenvalues -- 0.15070 0.16249 0.16623 0.19039 0.19585 Alpha virt. eigenvalues -- 0.21603 0.24756 0.24957 0.26489 0.33203 Alpha virt. eigenvalues -- 0.37051 0.41621 0.47095 0.52294 0.54310 Alpha virt. eigenvalues -- 0.55956 0.58077 0.59091 0.61107 0.61133 Alpha virt. eigenvalues -- 0.63973 0.64359 0.64751 0.66987 0.70837 Alpha virt. eigenvalues -- 0.71627 0.75761 0.77350 0.81375 0.83554 Alpha virt. eigenvalues -- 0.84465 0.86272 0.87263 0.89466 0.89972 Alpha virt. eigenvalues -- 0.91765 0.93278 0.94193 0.96070 0.99167 Alpha virt. eigenvalues -- 1.02832 1.07288 1.08767 1.13160 1.18728 Alpha virt. eigenvalues -- 1.24846 1.32986 1.34812 1.40473 1.43740 Alpha virt. eigenvalues -- 1.46825 1.52782 1.57515 1.66857 1.70361 Alpha virt. eigenvalues -- 1.75500 1.83082 1.85262 1.86427 1.89414 Alpha virt. eigenvalues -- 1.94448 1.95162 1.99265 2.03324 2.05932 Alpha virt. eigenvalues -- 2.06127 2.12544 2.20186 2.21099 2.24457 Alpha virt. eigenvalues -- 2.30520 2.35419 2.37846 2.42503 2.44625 Alpha virt. eigenvalues -- 2.52011 2.55488 2.57996 2.61233 2.68261 Alpha virt. eigenvalues -- 2.70489 2.78534 2.85048 3.02484 3.20852 Alpha virt. eigenvalues -- 3.82688 4.11572 4.18194 4.19526 4.39711 Alpha virt. eigenvalues -- 4.41635 4.62662 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.34018 -10.21632 -10.18620 -10.17955 -10.16874 1 1 C 1S 0.00000 0.00382 0.99294 -0.01547 0.00010 2 2S 0.00004 0.00001 0.05041 -0.00106 -0.00016 3 2PX 0.00001 -0.00007 0.00004 0.00005 0.00002 4 2PY -0.00001 -0.00017 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0.02793 -0.54189 -1.03770 24 3PZ 0.00559 0.02387 -0.06651 -0.03424 0.21312 25 4XX 0.00093 -0.04525 0.63576 -0.65566 0.01227 26 4YY 0.23413 -0.45795 -0.43578 0.34163 -0.19109 27 4ZZ -0.45586 0.52445 -0.20982 0.42378 0.19122 28 4XY 0.00058 0.13043 0.39775 0.47434 0.94140 29 4XZ 0.15168 0.11355 0.01387 -0.01715 -0.13252 30 4YZ -0.15514 0.01909 0.02238 0.01363 0.03407 31 3 C 1S 0.05210 -0.07300 0.02664 -0.06228 -0.00376 32 2S 0.13970 -0.25017 0.29204 -0.09235 0.18159 33 2PX 0.01448 0.21301 0.15642 -0.16051 0.34376 34 2PY 0.10912 -0.23602 -0.22843 -0.12783 -0.38692 35 2PZ 0.00768 0.03007 -0.00466 0.03728 0.00680 36 3S -2.15326 3.74135 -1.06466 2.75040 0.22783 37 3PX 0.81149 -0.04411 -0.01711 -0.58694 1.16612 38 3PY 0.41032 -1.96976 0.58390 -0.76852 -0.85169 39 3PZ -0.09689 0.18154 -0.00383 0.17971 -0.07785 40 4XX -0.59920 0.07450 -0.04895 0.15325 -0.47679 41 4YY 0.22895 0.36802 0.04918 0.23395 0.67671 42 4ZZ 0.36653 -0.49781 0.13376 -0.34731 -0.09645 43 4XY -0.04981 -0.32493 -0.08406 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-0.65551 0.30795 84 3PZ 0.19734 -0.03931 -0.03297 -0.18494 -0.10855 85 4XX 0.30042 0.56663 0.22761 0.05775 -0.25029 86 4YY -0.31584 -0.51999 -0.20550 -0.16789 0.26777 87 4ZZ -0.00902 -0.15803 -0.03791 0.19438 0.01357 88 4XY 0.29316 -0.08325 0.13781 0.32029 -0.02594 89 4XZ 0.36582 0.24343 -0.04049 0.07197 -0.18047 90 4YZ -0.16449 -0.02417 -0.02606 -0.17351 0.04894 91 7 H 1S 0.00743 0.05534 -0.00762 0.02062 -0.01478 92 2S -0.00774 -0.06100 -0.05336 0.01152 0.00311 93 8 H 1S -0.06667 0.15446 -0.02235 -0.03399 -0.03454 94 2S -0.00493 0.01925 -0.01938 0.01486 0.02640 95 9 H 1S 0.14650 -0.25985 -0.03822 0.18055 0.00289 96 2S -0.07187 0.29746 -0.08365 0.02536 -0.02701 97 10 H 1S -0.17770 0.12324 0.03210 -0.11607 -0.05203 98 2S 0.27496 -0.37523 0.27724 -0.17561 0.01020 99 11 H 1S 0.03101 -0.04811 0.03398 -0.14710 0.03769 100 2S -0.09400 0.35102 -0.04031 0.21265 0.03770 101 12 N 1S 0.03860 -0.01176 0.04308 -0.05623 -0.00807 102 2S 0.37124 -0.03856 0.22646 -0.20881 -0.02954 103 2PX -0.01163 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0.03865 59 4XZ 0.08263 0.00010 -0.01817 0.02967 -0.00171 60 4YZ 0.07110 0.00729 -0.00987 0.00066 0.00059 61 5 C 1S -0.03830 -0.00655 -0.15253 -0.33176 0.08552 62 2S 0.04960 0.04787 1.06674 2.01850 -0.57438 63 2PX 0.08100 0.02063 0.07069 -0.08532 -0.01031 64 2PY 0.19411 0.00148 0.09784 -0.08845 -0.12999 65 2PZ 0.00542 -0.00248 0.00124 0.00506 -0.01178 66 3S 1.46636 0.12758 0.21843 1.10605 -0.13444 67 3PX 0.75395 0.04305 -0.01401 0.11197 0.07694 68 3PY -0.18438 0.03672 -0.01413 0.15622 0.18104 69 3PZ -0.09379 -0.02431 -0.01657 -0.01150 -0.00813 70 4XX -0.44999 -0.02548 -0.58826 -1.31560 0.31269 71 4YY 0.57413 -0.01729 -0.52169 -1.28190 0.32968 72 4ZZ -0.17681 -0.01493 -0.59008 -1.27032 0.35479 73 4XY -0.00357 -0.00377 0.05117 -0.11794 -0.09694 74 4XZ 0.01714 -0.00760 -0.00244 -0.01515 -0.03586 75 4YZ 0.15340 0.01144 0.00948 0.01048 0.01660 76 6 C 1S 0.03151 -0.01426 -0.08166 -0.25290 -0.16695 77 2S 0.01013 0.20550 0.50759 1.26569 0.98569 78 2PX 0.07259 0.02762 0.00407 -0.04205 0.05303 79 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16 H 1S 0.00000 0.00046 -0.00002 -0.00082 0.00000 123 2S 0.00048 0.00591 -0.00117 -0.00469 0.00000 96 97 98 99 100 96 2S 0.16231 97 10 H 1S -0.00115 0.21812 98 2S -0.00589 0.11848 0.17227 99 11 H 1S 0.00000 -0.00001 -0.00077 0.21693 100 2S -0.00016 -0.00078 -0.00439 0.12143 0.18314 101 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00002 102 2S 0.00000 0.00000 0.00000 0.00000 -0.00030 103 2PX 0.00000 0.00000 0.00000 0.00000 -0.00040 104 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 3S 0.00000 0.00000 -0.00002 -0.00048 -0.00468 107 3PX 0.00000 0.00000 -0.00008 -0.00029 -0.00209 108 3PY 0.00000 0.00000 -0.00001 -0.00041 -0.00092 109 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00003 110 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00006 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 113 4XY 0.00000 0.00000 0.00000 0.00000 -0.00007 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00001 -0.00007 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00055 119 2S 0.00000 0.00000 -0.00001 0.00076 0.00544 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00014 0.00000 0.00001 0.00000 -0.00016 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 123 2S 0.00004 0.00000 0.00002 0.00000 -0.00017 101 102 103 104 105 101 12 N 1S 2.05872 102 2S -0.02558 0.38829 103 2PX 0.00000 0.00000 0.47909 104 2PY 0.00000 0.00000 0.00000 0.48548 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.65229 106 3S -0.03556 0.35027 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.14170 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.12400 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.26945 110 4XX -0.00085 0.00007 0.00000 0.00000 0.00000 111 4YY -0.00106 0.00595 0.00000 0.00000 0.00000 112 4ZZ -0.00048 -0.00997 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S -0.00174 0.02756 0.01289 0.06513 0.01643 117 2S 0.00016 -0.00309 0.00435 0.02337 0.00697 118 14 H 1S -0.00172 0.02723 0.02156 0.06493 0.00837 119 2S 0.00016 -0.00285 0.00799 0.02339 0.00281 120 15 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 121 2S 0.00001 -0.00029 -0.00034 0.00008 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 0.00013 0.00010 0.00007 -0.00001 106 107 108 109 110 106 3S 0.56597 107 3PX 0.00000 0.16558 108 3PY 0.00000 0.00000 0.12087 109 3PZ 0.00000 0.00000 0.00000 0.41995 110 4XX 0.00063 0.00000 0.00000 0.00000 0.00074 111 4YY 0.00666 0.00000 0.00000 0.00000 -0.00007 112 4ZZ -0.01380 0.00000 0.00000 0.00000 -0.00010 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.03849 0.01001 0.05140 0.01818 -0.00098 117 2S -0.02061 0.00486 0.02832 0.01434 -0.00112 118 14 H 1S 0.03882 0.01724 0.05439 0.01001 -0.00067 119 2S -0.02090 0.01106 0.03135 0.00590 -0.00051 120 15 H 1S -0.00038 -0.00013 -0.00050 -0.00003 0.00000 121 2S -0.00232 -0.00033 -0.00087 -0.00002 -0.00002 122 16 H 1S 0.00002 0.00002 0.00004 -0.00020 0.00000 123 2S 0.00143 -0.00015 0.00076 0.00040 -0.00003 111 112 113 114 115 111 4YY 0.00101 112 4ZZ -0.00006 0.00156 113 4XY 0.00000 0.00000 0.00103 114 4XZ 0.00000 0.00000 0.00000 0.00120 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 116 13 H 1S 0.00242 0.00053 0.00144 0.00062 0.00318 117 2S 0.00092 0.00165 0.00024 0.00007 0.00039 118 14 H 1S 0.00295 -0.00009 0.00248 0.00061 0.00196 119 2S 0.00126 0.00074 0.00036 0.00005 0.00026 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00007 -0.00001 -0.00005 0.00000 0.00000 122 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00001 0.00001 -0.00001 -0.00003 0.00000 116 117 118 119 120 116 13 H 1S 0.20697 117 2S 0.07280 0.07819 118 14 H 1S -0.00115 -0.00801 0.20645 119 2S -0.00834 -0.01351 0.07093 0.07268 120 15 H 1S 0.00000 0.00093 0.00000 0.00001 0.21596 121 2S 0.00061 0.00594 0.00000 -0.00006 0.11698 122 16 H 1S 0.00000 -0.00003 0.00000 0.00000 -0.00046 123 2S 0.00001 -0.00076 -0.00001 -0.00017 -0.00725 121 122 123 121 2S 0.16837 122 16 H 1S -0.00758 0.21257 123 2S -0.02195 0.10946 0.15882 Gross orbital populations: 1 1 1 C 1S 1.99213 2 2S 0.68073 3 2PX 0.70099 4 2PY 0.69640 5 2PZ 0.71690 6 3S 0.60465 7 3PX 0.26905 8 3PY 0.28871 9 3PZ 0.34679 10 4XX -0.00283 11 4YY 0.00094 12 4ZZ 0.00729 13 4XY 0.01118 14 4XZ 0.00515 15 4YZ 0.00499 16 2 C 1S 1.99185 17 2S 0.71908 18 2PX 0.68300 19 2PY 0.77467 20 2PZ 0.57144 21 3S 0.39065 22 3PX 0.05621 23 3PY 0.13775 24 3PZ 0.35603 25 4XX 0.00800 26 4YY 0.00192 27 4ZZ -0.02514 28 4XY 0.01475 29 4XZ 0.01349 30 4YZ 0.00743 31 3 C 1S 1.99174 32 2S 0.69418 33 2PX 0.72687 34 2PY 0.73429 35 2PZ 0.64356 36 3S 0.49308 37 3PX 0.22712 38 3PY 0.18375 39 3PZ 0.49375 40 4XX 0.00300 41 4YY 0.00891 42 4ZZ -0.02383 43 4XY 0.01263 44 4XZ 0.00499 45 4YZ 0.00340 46 4 C 1S 1.99185 47 2S 0.70974 48 2PX 0.73558 49 2PY 0.75965 50 2PZ 0.56977 51 3S 0.50183 52 3PX 0.20273 53 3PY 0.19774 54 3PZ 0.42812 55 4XX 0.00173 56 4YY 0.01028 57 4ZZ -0.02410 58 4XY 0.01167 59 4XZ 0.00693 60 4YZ 0.00374 61 5 C 1S 1.99181 62 2S 0.70085 63 2PX 0.73351 64 2PY 0.73242 65 2PZ 0.59611 66 3S 0.52603 67 3PX 0.22624 68 3PY 0.18306 69 3PZ 0.44577 70 4XX 0.01467 71 4YY -0.00022 72 4ZZ -0.02363 73 4XY 0.00962 74 4XZ 0.00195 75 4YZ 0.00598 76 6 C 1S 1.99210 77 2S 0.68041 78 2PX 0.68887 79 2PY 0.71259 80 2PZ 0.70930 81 3S 0.59781 82 3PX 0.25506 83 3PY 0.30673 84 3PZ 0.32669 85 4XX -0.00278 86 4YY 0.00201 87 4ZZ 0.00703 88 4XY 0.01036 89 4XZ 0.00505 90 4YZ 0.00564 91 7 H 1S 0.52659 92 2S 0.33084 93 8 H 1S 0.53119 94 2S 0.33307 95 9 H 1S 0.53222 96 2S 0.35162 97 10 H 1S 0.53459 98 2S 0.35107 99 11 H 1S 0.53293 100 2S 0.36704 101 12 N 1S 1.99165 102 2S 0.77282 103 2PX 0.78684 104 2PY 0.78849 105 2PZ 0.96888 106 3S 0.88227 107 3PX 0.40624 108 3PY 0.40926 109 3PZ 0.73250 110 4XX 0.00494 111 4YY 0.01775 112 4ZZ -0.02138 113 4XY 0.00927 114 4XZ 0.00619 115 4YZ 0.00737 116 13 H 1S 0.50864 117 2S 0.17487 118 14 H 1S 0.50826 119 2S 0.17295 120 15 H 1S 0.53154 121 2S 0.34210 122 16 H 1S 0.52456 123 2S 0.31293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.122439 0.379754 -0.053491 -0.027408 -0.028309 0.348698 2 C 0.379754 4.600602 0.642432 -0.010395 -0.041151 -0.016660 3 C -0.053491 0.642432 4.986586 0.438817 -0.040430 -0.026738 4 C -0.027408 -0.010395 0.438817 4.784616 0.666175 -0.031631 5 C -0.028309 -0.041151 -0.040430 0.666175 4.971386 0.366922 6 C 0.348698 -0.016660 -0.026738 -0.031631 0.366922 5.040134 7 H -0.039737 -0.000257 0.004828 -0.007374 -0.043447 0.361305 8 H -0.031982 0.003548 0.000847 0.003070 -0.028742 0.363755 9 H 0.003898 0.000427 0.005236 -0.033654 0.361551 -0.053349 10 H -0.000207 0.005507 -0.047041 0.359883 -0.052684 0.007277 11 H 0.007138 -0.054033 0.350648 -0.043213 0.005997 -0.000174 12 N -0.065676 0.312055 -0.058478 0.003999 0.000656 0.001953 13 H -0.008856 -0.025636 0.005698 -0.000131 0.000025 -0.000201 14 H 0.006557 -0.023481 -0.007163 -0.000125 0.000021 -0.000223 15 H 0.353973 -0.032704 0.004200 0.000674 0.003925 -0.031922 16 H 0.356274 -0.038868 -0.008505 0.003947 0.002287 -0.032314 7 8 9 10 11 12 1 C -0.039737 -0.031982 0.003898 -0.000207 0.007138 -0.065676 2 C -0.000257 0.003548 0.000427 0.005507 -0.054033 0.312055 3 C 0.004828 0.000847 0.005236 -0.047041 0.350648 -0.058478 4 C -0.007374 0.003070 -0.033654 0.359883 -0.043213 0.003999 5 C -0.043447 -0.028742 0.361551 -0.052684 0.005997 0.000656 6 C 0.361305 0.363755 -0.053349 0.007277 -0.000174 0.001953 7 H 0.618549 -0.038579 0.002521 -0.000147 0.000009 -0.000150 8 H -0.038579 0.603991 -0.003943 -0.000164 0.000010 -0.000095 9 H 0.002521 -0.003943 0.609485 -0.008064 -0.000164 0.000004 10 H -0.000147 -0.000164 -0.008064 0.627341 -0.005951 -0.000114 11 H 0.000009 0.000010 -0.000164 -0.005951 0.642932 -0.009587 12 N -0.000150 -0.000095 0.000004 -0.000114 -0.009587 6.965630 13 H -0.000146 -0.000006 -0.000001 0.000003 -0.000062 0.306380 14 H -0.000004 0.000004 0.000000 -0.000007 0.006761 0.309131 15 H -0.006789 -0.000767 -0.000141 0.000008 -0.000162 -0.005139 16 H 0.006844 -0.006694 0.000042 0.000024 -0.000183 0.002526 13 14 15 16 1 C -0.008856 0.006557 0.353973 0.356274 2 C -0.025636 -0.023481 -0.032704 -0.038868 3 C 0.005698 -0.007163 0.004200 -0.008505 4 C -0.000131 -0.000125 0.000674 0.003947 5 C 0.000025 0.000021 0.003925 0.002287 6 C -0.000201 -0.000223 -0.031922 -0.032314 7 H -0.000146 -0.000004 -0.006789 0.006844 8 H -0.000006 0.000004 -0.000767 -0.006694 9 H -0.000001 0.000000 -0.000141 0.000042 10 H 0.000003 -0.000007 0.000008 0.000024 11 H -0.000062 0.006761 -0.000162 -0.000183 12 N 0.306380 0.309131 -0.005139 0.002526 13 H 0.430753 -0.031010 0.007477 -0.000779 14 H -0.031010 0.420982 -0.000050 -0.000183 15 H 0.007477 -0.000050 0.618294 -0.037236 16 H -0.000779 -0.000183 -0.037236 0.590305 Mulliken charges: 1 1 C -0.323065 2 C 0.298862 3 C -0.197444 4 C -0.107249 5 C -0.144179 6 C -0.296832 7 H 0.142573 8 H 0.135748 9 H 0.116153 10 H 0.114337 11 H 0.100033 12 N -0.763093 13 H 0.316491 14 H 0.318791 15 H 0.126360 16 H 0.162513 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034192 2 C 0.298862 3 C -0.097411 4 C 0.007088 5 C -0.028026 6 C -0.018511 12 N -0.127811 Electronic spatial extent (au): = 738.7983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5259 Y= -0.7135 Z= -0.9971 Tot= 1.9574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4178 YY= -39.3098 ZZ= -45.1187 XY= 0.4368 XZ= -3.7032 YZ= 0.2287 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1976 YY= 1.3057 ZZ= -4.5033 XY= 0.4368 XZ= -3.7032 YZ= 0.2287 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.3184 YYY= 2.3714 ZZZ= -0.6515 XYY= 6.1627 XXY= 0.8417 XXZ= -10.0184 XZZ= 2.4603 YZZ= -3.1619 YYZ= -0.5470 XYZ= 0.1026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -519.9042 YYYY= -318.2188 ZZZZ= -68.2391 XXXY= 4.9901 XXXZ= -34.4414 YYYX= -1.9101 YYYZ= 0.1946 ZZZX= -1.5096 ZZZY= -0.0947 XXYY= -134.8646 XXZZ= -117.6543 YYZZ= -68.7855 XXYZ= 2.0754 YYXZ= -5.4200 ZZXY= 0.9901 N-N= 2.887289294949D+02 E-N=-1.246693527479D+03 KE= 2.859261187329D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.340180 21.957381 2 O -10.216317 15.883148 3 O -10.186204 15.884622 4 O -10.179548 15.885163 5 O -10.168741 15.879909 6 O -10.162090 15.881624 7 O -10.157858 15.879879 8 O -0.911368 1.803657 9 O -0.811746 1.467023 10 O -0.730372 1.480878 11 O -0.711013 1.642310 12 O -0.614918 1.391952 13 O -0.575851 1.498687 14 O -0.509881 1.316983 15 O -0.502028 1.202319 16 O -0.477570 1.248126 17 O -0.442660 1.015126 18 O -0.416054 1.298231 19 O -0.400690 1.348996 20 O -0.379761 1.222526 21 O -0.365480 1.158078 22 O -0.328587 1.320221 23 O -0.323117 1.405368 24 O -0.313301 1.307644 25 O -0.265647 1.239441 26 O -0.171695 1.343771 27 V 0.003569 1.373210 28 V 0.079999 1.082730 29 V 0.095946 1.209258 30 V 0.112855 1.071408 31 V 0.124227 1.091373 32 V 0.150700 1.006103 33 V 0.162491 1.116915 34 V 0.166231 1.076080 35 V 0.190389 1.270996 36 V 0.195851 1.230193 37 V 0.216033 1.122285 38 V 0.247561 1.624364 39 V 0.249574 1.667870 40 V 0.264889 1.666715 41 V 0.332025 1.920153 42 V 0.370510 1.718936 43 V 0.416210 1.631657 44 V 0.470947 1.491053 45 V 0.522942 1.825526 46 V 0.543101 1.936224 47 V 0.559563 1.823962 48 V 0.580767 1.970144 49 V 0.590907 2.028500 50 V 0.611075 2.311035 51 V 0.611334 2.128923 52 V 0.639729 2.353766 53 V 0.643591 2.065068 54 V 0.647508 2.406500 55 V 0.669870 2.266953 56 V 0.708373 2.534231 57 V 0.716269 2.386140 58 V 0.757608 2.203864 59 V 0.773499 2.497768 60 V 0.813746 2.401358 61 V 0.835537 2.567255 62 V 0.844651 2.817440 63 V 0.862717 2.711326 64 V 0.872633 2.609811 65 V 0.894658 2.798920 66 V 0.899722 2.814160 67 V 0.917650 2.775679 68 V 0.932784 2.658948 69 V 0.941929 2.610530 70 V 0.960696 2.697115 71 V 0.991667 2.600116 72 V 1.028320 2.290650 73 V 1.072883 2.247202 74 V 1.087670 2.283209 75 V 1.131595 2.217620 76 V 1.187276 2.373208 77 V 1.248462 2.368354 78 V 1.329865 2.437681 79 V 1.348121 2.404517 80 V 1.404730 2.489321 81 V 1.437397 2.542846 82 V 1.468254 2.622390 83 V 1.527817 2.654288 84 V 1.575154 2.737396 85 V 1.668566 2.804706 86 V 1.703614 2.864063 87 V 1.755001 3.094679 88 V 1.830819 3.052085 89 V 1.852618 3.159213 90 V 1.864275 3.144772 91 V 1.894139 3.216597 92 V 1.944484 3.275530 93 V 1.951621 3.339606 94 V 1.992654 3.355556 95 V 2.033242 3.434890 96 V 2.059320 3.335953 97 V 2.061269 3.339160 98 V 2.125438 3.422853 99 V 2.201863 3.595178 100 V 2.210992 3.575386 101 V 2.244566 3.505750 102 V 2.305200 3.656873 103 V 2.354186 3.701993 104 V 2.378461 3.714308 105 V 2.425031 3.898079 106 V 2.446255 3.864854 107 V 2.520110 3.894599 108 V 2.554877 4.076690 109 V 2.579961 4.063764 110 V 2.612335 3.996901 111 V 2.682605 4.298395 112 V 2.704892 4.318892 113 V 2.785337 4.624304 114 V 2.850482 4.575028 115 V 3.024837 4.874960 116 V 3.208524 4.959559 117 V 3.826880 10.099799 118 V 4.115715 10.163904 119 V 4.181941 10.226449 120 V 4.195259 10.225503 121 V 4.397114 10.252723 122 V 4.416347 10.234619 123 V 4.626624 10.308738 Total kinetic energy from orbitals= 2.859261187329D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379130/Gau-5569.EIn" output file "/scratch/webmo-13362/379130/Gau-5569.EOu" message file "/scratch/webmo-13362/379130/Gau-5569.EMs" fchk file "/scratch/webmo-13362/379130/Gau-5569.EFC" mat. el file "/scratch/webmo-13362/379130/Gau-5569.EUF" Writing Wrt12E file "/scratch/webmo-13362/379130/Gau-5569.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 7626 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C6H9N cyclohexadienyl amine NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.18616 2 C 1 s Val( 2s) 1.04249 -0.15704 3 C 1 s Ryd( 3s) 0.00053 1.42897 4 C 1 s Ryd( 4s) 0.00004 4.32039 5 C 1 px Val( 2p) 1.07950 -0.05200 6 C 1 px Ryd( 3p) 0.00327 0.70825 7 C 1 py Val( 2p) 1.12838 -0.05957 8 C 1 py Ryd( 3p) 0.00198 0.66426 9 C 1 pz Val( 2p) 1.22473 -0.07886 10 C 1 pz Ryd( 3p) 0.00171 0.78969 11 C 1 dxy Ryd( 3d) 0.00106 2.17667 12 C 1 dxz Ryd( 3d) 0.00053 2.01422 13 C 1 dyz Ryd( 3d) 0.00057 1.97786 14 C 1 dx2y2 Ryd( 3d) 0.00054 2.18684 15 C 1 dz2 Ryd( 3d) 0.00146 2.20104 16 C 2 s Cor( 1s) 2.00000 -10.21628 17 C 2 s Val( 2s) 0.85249 -0.05482 18 C 2 s Ryd( 3s) 0.00163 0.98409 19 C 2 s Ryd( 4s) 0.00010 4.22424 20 C 2 px Val( 2p) 0.88379 0.02714 21 C 2 px Ryd( 3p) 0.00469 0.93756 22 C 2 py Val( 2p) 1.07396 0.00222 23 C 2 py Ryd( 3p) 0.00339 0.89245 24 C 2 pz Val( 2p) 0.96142 -0.08501 25 C 2 pz Ryd( 3p) 0.00248 0.68832 26 C 2 dxy Ryd( 3d) 0.00091 2.43676 27 C 2 dxz Ryd( 3d) 0.00145 1.99544 28 C 2 dyz Ryd( 3d) 0.00079 1.99266 29 C 2 dx2y2 Ryd( 3d) 0.00123 2.43006 30 C 2 dz2 Ryd( 3d) 0.00058 2.25591 31 C 3 s Cor( 1s) 2.00000 -10.15783 32 C 3 s Val( 2s) 0.95528 -0.06291 33 C 3 s Ryd( 3s) 0.00058 1.18234 34 C 3 s Ryd( 4s) 0.00005 4.11166 35 C 3 px Val( 2p) 1.08270 0.00957 36 C 3 px Ryd( 3p) 0.00375 0.85691 37 C 3 py Val( 2p) 1.16104 -0.00755 38 C 3 py Ryd( 3p) 0.00389 1.01442 39 C 3 pz Val( 2p) 1.14491 -0.08156 40 C 3 pz Ryd( 3p) 0.00143 0.65636 41 C 3 dxy Ryd( 3d) 0.00099 2.38360 42 C 3 dxz Ryd( 3d) 0.00046 1.93931 43 C 3 dyz Ryd( 3d) 0.00053 1.91131 44 C 3 dx2y2 Ryd( 3d) 0.00069 2.38696 45 C 3 dz2 Ryd( 3d) 0.00075 2.24285 46 C 4 s Cor( 1s) 2.00000 -10.16869 47 C 4 s Val( 2s) 0.96657 -0.06794 48 C 4 s Ryd( 3s) 0.00057 1.20351 49 C 4 s Ryd( 4s) 0.00005 4.07340 50 C 4 px Val( 2p) 1.06926 0.01860 51 C 4 px Ryd( 3p) 0.00399 0.81200 52 C 4 py Val( 2p) 1.18127 -0.00881 53 C 4 py Ryd( 3p) 0.00486 1.02463 54 C 4 pz Val( 2p) 1.01031 -0.07570 55 C 4 pz Ryd( 3p) 0.00078 0.65427 56 C 4 dxy Ryd( 3d) 0.00094 2.38379 57 C 4 dxz Ryd( 3d) 0.00069 1.94648 58 C 4 dyz Ryd( 3d) 0.00054 1.89838 59 C 4 dx2y2 Ryd( 3d) 0.00089 2.37462 60 C 4 dz2 Ryd( 3d) 0.00073 2.22625 61 C 5 s Cor( 1s) 2.00000 -10.16209 62 C 5 s Val( 2s) 0.96933 -0.07820 63 C 5 s Ryd( 3s) 0.00070 1.05897 64 C 5 s Ryd( 4s) 0.00006 4.22790 65 C 5 px Val( 2p) 1.17781 -0.01061 66 C 5 px Ryd( 3p) 0.00375 1.05385 67 C 5 py Val( 2p) 1.03111 0.02556 68 C 5 py Ryd( 3p) 0.00376 0.69912 69 C 5 pz Val( 2p) 1.05142 -0.07614 70 C 5 pz Ryd( 3p) 0.00298 0.65141 71 C 5 dxy Ryd( 3d) 0.00079 2.35822 72 C 5 dxz Ryd( 3d) 0.00029 1.87866 73 C 5 dyz Ryd( 3d) 0.00059 2.01808 74 C 5 dx2y2 Ryd( 3d) 0.00109 2.32659 75 C 5 dz2 Ryd( 3d) 0.00073 2.19029 76 C 6 s Cor( 1s) 1.99999 -10.17951 77 C 6 s Val( 2s) 1.04262 -0.15036 78 C 6 s Ryd( 3s) 0.00049 1.39269 79 C 6 s Ryd( 4s) 0.00004 4.34043 80 C 6 px Val( 2p) 1.06702 -0.04239 81 C 6 px Ryd( 3p) 0.00280 0.70587 82 C 6 py Val( 2p) 1.14868 -0.05087 83 C 6 py Ryd( 3p) 0.00230 0.67609 84 C 6 pz Val( 2p) 1.21385 -0.06958 85 C 6 pz Ryd( 3p) 0.00180 0.78107 86 C 6 dxy Ryd( 3d) 0.00095 2.16309 87 C 6 dxz Ryd( 3d) 0.00048 2.02380 88 C 6 dyz Ryd( 3d) 0.00066 1.99459 89 C 6 dx2y2 Ryd( 3d) 0.00062 2.17578 90 C 6 dz2 Ryd( 3d) 0.00145 2.20679 91 H 7 s Val( 1s) 0.76152 0.10333 92 H 7 s Ryd( 2s) 0.00229 0.67728 93 H 8 s Val( 1s) 0.75461 0.11353 94 H 8 s Ryd( 2s) 0.00118 0.65687 95 H 9 s Val( 1s) 0.77257 0.12542 96 H 9 s Ryd( 2s) 0.00083 0.60638 97 H 10 s Val( 1s) 0.76758 0.12329 98 H 10 s Ryd( 2s) 0.00102 0.60075 99 H 11 s Val( 1s) 0.77405 0.11173 100 H 11 s Ryd( 2s) 0.00115 0.60836 101 N 12 s Cor( 1s) 2.00000 -14.34014 102 N 12 s Val( 2s) 1.36248 -0.44382 103 N 12 s Ryd( 3s) 0.00023 1.56889 104 N 12 s Ryd( 4s) 0.00002 3.67614 105 N 12 px Val( 2p) 1.32641 -0.18210 106 N 12 px Ryd( 3p) 0.00219 0.79707 107 N 12 py Val( 2p) 1.39566 -0.19995 108 N 12 py Ryd( 3p) 0.00195 1.06097 109 N 12 pz Val( 2p) 1.73873 -0.23275 110 N 12 pz Ryd( 3p) 0.00361 0.78272 111 N 12 dxy Ryd( 3d) 0.00057 2.16577 112 N 12 dxz Ryd( 3d) 0.00119 1.91616 113 N 12 dyz Ryd( 3d) 0.00187 2.05075 114 N 12 dx2y2 Ryd( 3d) 0.00109 2.30239 115 N 12 dz2 Ryd( 3d) 0.00136 2.01271 116 H 13 s Val( 1s) 0.60357 0.13954 117 H 13 s Ryd( 2s) 0.00168 0.61752 118 H 14 s Val( 1s) 0.60181 0.14489 119 H 14 s Ryd( 2s) 0.00165 0.60794 120 H 15 s Val( 1s) 0.76351 0.09353 121 H 15 s Ryd( 2s) 0.00138 0.66709 122 H 16 s Val( 1s) 0.74737 0.10685 123 H 16 s Ryd( 2s) 0.00255 0.67310 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.48678 1.99999 4.47509 0.01169 6.48678 C 2 0.21108 2.00000 3.77167 0.01725 5.78892 C 3 -0.35705 2.00000 4.34392 0.01313 6.35705 C 4 -0.24144 2.00000 4.22741 0.01403 6.24144 C 5 -0.24440 2.00000 4.22967 0.01473 6.24440 C 6 -0.48374 1.99999 4.47217 0.01158 6.48374 H 7 0.23619 0.00000 0.76152 0.00229 0.76381 H 8 0.24421 0.00000 0.75461 0.00118 0.75579 H 9 0.22661 0.00000 0.77257 0.00083 0.77339 H 10 0.23141 0.00000 0.76758 0.00102 0.76859 H 11 0.22480 0.00000 0.77405 0.00115 0.77520 N 12 -0.83737 2.00000 5.82328 0.01409 7.83737 H 13 0.39474 0.00000 0.60357 0.00168 0.60526 H 14 0.39653 0.00000 0.60181 0.00165 0.60347 H 15 0.23511 0.00000 0.76351 0.00138 0.76489 H 16 0.25009 0.00000 0.74737 0.00255 0.74991 ==================================================================== * Total * 0.00000 13.99997 37.88979 0.11024 52.00000 Natural Population --------------------------------------------------------- Core 13.99997 ( 99.9998% of 14) Valence 37.88979 ( 99.7100% of 38) Natural Minimal Basis 51.88976 ( 99.7880% of 52) Natural Rydberg Basis 0.11024 ( 0.2120% of 52) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.04)2p( 3.43)3p( 0.01) C 2 [core]2s( 0.85)2p( 2.92)3p( 0.01) C 3 [core]2s( 0.96)2p( 3.39)3p( 0.01) C 4 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 5 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 6 [core]2s( 1.04)2p( 3.43)3p( 0.01) H 7 1s( 0.76) H 8 1s( 0.75) H 9 1s( 0.77) H 10 1s( 0.77) H 11 1s( 0.77) N 12 [core]2s( 1.36)2p( 4.46)3p( 0.01)3d( 0.01) H 13 1s( 0.60) H 14 1s( 0.60) H 15 1s( 0.76) H 16 1s( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 50.76027 1.23973 7 18 0 1 1 2 2 2 1.88 50.76027 1.23973 7 18 0 1 1 2 3 2 1.83 51.34796 0.65204 7 18 0 1 0 2 4 2 1.46 51.34796 0.65204 7 18 0 1 0 2 5 2 1.44 51.34796 0.65204 7 18 0 1 0 2 6 2 1.42 51.34796 0.65204 7 18 0 1 0 2 7 2 1.40 51.34796 0.65204 7 18 0 1 0 2 8 2 1.83 51.34796 0.65204 7 18 0 1 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99997 (100.000% of 14) Valence Lewis 37.34799 ( 98.284% of 38) ================== ============================= Total Lewis 51.34796 ( 98.746% of 52) ----------------------------------------------------- Valence non-Lewis 0.58294 ( 1.121% of 52) Rydberg non-Lewis 0.06910 ( 0.133% of 52) ================== ============================= Total non-Lewis 0.65204 ( 1.254% of 52) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) N 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.83494) LP ( 1) N 12 s( 12.91%)p 6.74( 87.02%)d 0.01( 0.07%) 0.0000 0.3593 0.0042 0.0003 0.2678 -0.0048 -0.1027 0.0054 0.8871 -0.0309 0.0008 -0.0158 0.0033 -0.0025 -0.0200 9. (1.97420) BD ( 1) C 1- C 2 ( 50.10%) 0.7078* C 1 s( 27.00%)p 2.70( 72.94%)d 0.00( 0.06%) 0.0000 0.5196 -0.0066 -0.0015 0.4220 0.0166 0.7203 -0.0013 -0.1795 0.0000 0.0180 -0.0045 -0.0081 -0.0098 -0.0104 ( 49.90%) 0.7064* C 2 s( 31.48%)p 2.17( 68.47%)d 0.00( 0.05%) 0.0000 0.5608 0.0166 0.0018 -0.3921 0.0212 -0.7163 0.0080 0.1316 0.0020 0.0132 -0.0040 -0.0066 -0.0111 -0.0123 10. (1.98229) BD ( 1) C 1- C 6 ( 50.65%) 0.7117* C 1 s( 27.68%)p 2.61( 72.28%)d 0.00( 0.05%) 0.0000 0.5260 -0.0093 -0.0021 -0.7960 -0.0030 0.0129 -0.0204 -0.2976 -0.0039 -0.0026 0.0134 -0.0014 0.0151 -0.0067 ( 49.35%) 0.7025* C 6 s( 26.87%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0000 0.5183 -0.0076 -0.0017 0.8000 0.0039 -0.0117 -0.0226 0.3002 0.0066 0.0010 0.0134 0.0007 0.0164 -0.0075 11. (1.97976) BD ( 1) C 1- H 15 ( 61.77%) 0.7860* C 1 s( 22.93%)p 3.36( 76.99%)d 0.00( 0.09%) 0.0000 0.4788 0.0050 0.0016 0.4324 -0.0095 -0.6830 -0.0021 -0.3407 0.0146 -0.0195 -0.0112 0.0148 -0.0076 -0.0083 ( 38.23%) 0.6183* H 15 s(100.00%) 1.0000 0.0019 12. (1.96923) BD ( 1) C 1- H 16 ( 62.67%) 0.7916* C 1 s( 22.38%)p 3.46( 77.54%)d 0.00( 0.08%) 0.0000 0.4730 0.0080 0.0015 -0.0156 0.0062 -0.1142 -0.0122 0.8728 -0.0052 0.0003 0.0007 -0.0044 -0.0006 0.0284 ( 37.33%) 0.6110* H 16 s(100.00%) 1.0000 0.0051 13. (1.98019) BD ( 1) C 2- C 3 ( 50.78%) 0.7126* C 2 s( 39.23%)p 1.55( 60.72%)d 0.00( 0.05%) 0.0000 0.6263 0.0024 -0.0021 -0.3727 0.0164 0.6687 0.0141 -0.1437 0.0000 -0.0149 0.0021 -0.0038 -0.0104 -0.0123 ( 49.22%) 0.7016* C 3 s( 36.88%)p 1.71( 63.05%)d 0.00( 0.07%) 0.0000 0.6072 -0.0100 0.0019 0.4083 0.0285 -0.6780 -0.0053 -0.0570 0.0004 -0.0181 0.0001 -0.0012 -0.0107 -0.0168 14. (1.88766) BD ( 2) C 2- C 3 ( 44.54%) 0.6674* C 2 s( 0.10%)p99.99( 99.82%)d 0.79( 0.08%) 0.0000 0.0287 -0.0143 0.0004 0.0166 0.0021 0.1930 -0.0022 0.9798 -0.0247 0.0000 -0.0148 0.0235 -0.0052 -0.0041 ( 55.46%) 0.7447* C 3 s( 0.21%)p99.99( 99.74%)d 0.25( 0.05%) 0.0000 0.0455 -0.0061 -0.0004 0.1325 0.0007 0.0376 -0.0061 0.9890 -0.0167 -0.0022 0.0073 -0.0216 0.0020 0.0017 15. (1.99198) BD ( 1) C 2- N 12 ( 39.68%) 0.6299* C 2 s( 29.04%)p 2.44( 70.86%)d 0.00( 0.10%) 0.0000 0.5383 -0.0261 0.0009 0.8396 0.0376 -0.0418 0.0014 -0.0222 0.0018 -0.0040 -0.0007 0.0000 0.0264 -0.0178 ( 60.32%) 0.7767* N 12 s( 37.24%)p 1.68( 62.67%)d 0.00( 0.10%) 0.0000 0.6102 0.0014 0.0027 -0.7898 -0.0076 0.0528 0.0011 -0.0029 0.0014 -0.0034 0.0093 0.0005 0.0214 -0.0203 16. (1.97561) BD ( 1) C 3- C 4 ( 50.31%) 0.7093* C 3 s( 33.87%)p 1.95( 66.07%)d 0.00( 0.06%) 0.0000 0.5819 -0.0053 0.0003 -0.8077 -0.0110 0.0274 0.0315 0.0806 0.0001 0.0018 -0.0057 -0.0013 0.0173 -0.0151 ( 49.69%) 0.7049* C 4 s( 33.10%)p 2.02( 66.84%)d 0.00( 0.06%) 0.0000 0.5753 -0.0019 0.0011 0.8118 0.0109 0.0064 0.0321 -0.0902 0.0000 -0.0014 -0.0053 0.0011 0.0185 -0.0156 17. (1.97985) BD ( 1) C 3- H 11 ( 61.30%) 0.7829* C 3 s( 28.98%)p 2.45( 70.95%)d 0.00( 0.07%) 0.0000 0.5381 0.0125 -0.0020 0.4021 -0.0121 0.7324 -0.0020 -0.1064 0.0001 0.0189 -0.0027 -0.0046 -0.0105 -0.0158 ( 38.70%) 0.6221* H 11 s(100.00%) 1.0000 0.0018 18. (1.98466) BD ( 1) C 4- C 5 ( 50.50%) 0.7106* C 4 s( 38.10%)p 1.62( 61.83%)d 0.00( 0.07%) 0.0000 0.6171 -0.0131 0.0004 -0.4267 -0.0367 -0.6580 -0.0042 0.0432 0.0014 0.0177 -0.0007 0.0005 -0.0104 -0.0157 ( 49.50%) 0.7036* C 5 s( 38.04%)p 1.63( 61.89%)d 0.00( 0.07%) 0.0000 0.6166 -0.0139 -0.0022 0.4191 -0.0103 0.6558 0.0422 0.1060 0.0037 0.0203 0.0009 0.0031 -0.0064 -0.0158 19. (1.93500) BD ( 2) C 4- C 5 ( 48.79%) 0.6985* C 4 s( 0.16%)p99.99( 99.77%)d 0.39( 0.06%) 0.0000 0.0403 -0.0038 -0.0003 -0.1386 -0.0014 0.0631 -0.0058 -0.9870 0.0192 0.0022 0.0111 0.0225 0.0032 0.0011 ( 51.21%) 0.7156* C 5 s( 0.08%)p99.99( 99.86%)d 0.80( 0.06%) 0.0000 0.0274 -0.0068 0.0005 -0.0719 0.0046 0.1784 -0.0009 -0.9803 0.0251 0.0013 -0.0152 -0.0195 -0.0042 -0.0025 20. (1.98120) BD ( 1) C 4- H 10 ( 61.66%) 0.7853* C 4 s( 28.57%)p 2.50( 71.35%)d 0.00( 0.08%) 0.0000 0.5344 0.0132 -0.0012 -0.3706 0.0056 0.7491 -0.0131 0.1217 -0.0006 -0.0179 -0.0033 0.0058 -0.0138 -0.0154 ( 38.34%) 0.6192* H 10 s(100.00%) 1.0000 0.0017 21. (1.98198) BD ( 1) C 5- C 6 ( 48.64%) 0.6975* C 5 s( 31.81%)p 2.14( 68.13%)d 0.00( 0.06%) 0.0000 0.5640 0.0006 -0.0009 0.3528 -0.0252 -0.7315 -0.0222 -0.1435 -0.0043 -0.0156 -0.0044 0.0074 -0.0086 -0.0144 ( 51.36%) 0.7166* C 6 s( 27.66%)p 2.61( 72.28%)d 0.00( 0.05%) 0.0000 0.5259 -0.0086 -0.0011 -0.3962 -0.0239 0.7307 -0.0019 0.1769 -0.0015 -0.0151 -0.0034 0.0080 -0.0112 -0.0100 22. (1.98272) BD ( 1) C 5- H 9 ( 61.43%) 0.7838* C 5 s( 29.98%)p 2.33( 69.94%)d 0.00( 0.08%) 0.0000 0.5475 0.0110 0.0026 -0.8326 0.0081 0.0051 -0.0005 0.0773 0.0012 -0.0012 -0.0038 0.0006 0.0230 -0.0154 ( 38.57%) 0.6210* H 9 s(100.00%) 1.0000 0.0017 23. (1.97163) BD ( 1) C 6- H 7 ( 62.05%) 0.7877* C 6 s( 22.22%)p 3.50( 77.70%)d 0.00( 0.08%) 0.0000 0.4712 0.0096 0.0011 0.0209 -0.0112 -0.1164 -0.0101 -0.8734 0.0065 -0.0002 -0.0017 0.0059 -0.0004 0.0284 ( 37.95%) 0.6160* H 7 s(100.00%) 1.0000 0.0049 24. (1.98092) BD ( 1) C 6- H 8 ( 62.21%) 0.7888* C 6 s( 23.23%)p 3.30( 76.69%)d 0.00( 0.08%) 0.0000 0.4820 0.0043 0.0013 -0.4485 0.0036 -0.6716 0.0053 0.3383 -0.0138 0.0195 -0.0101 -0.0149 -0.0084 -0.0079 ( 37.79%) 0.6147* H 8 s(100.00%) 1.0000 0.0013 25. (1.98507) BD ( 1) N 12- H 13 ( 69.99%) 0.8366* N 12 s( 24.45%)p 3.09( 75.44%)d 0.00( 0.12%) 0.0000 0.4944 -0.0035 -0.0013 0.3358 0.0267 -0.7028 -0.0117 -0.3832 0.0006 -0.0084 -0.0106 0.0283 -0.0129 -0.0027 ( 30.01%) 0.5478* H 13 s(100.00%) 1.0000 -0.0040 26. (1.98912) BD ( 1) N 12- H 14 ( 70.06%) 0.8370* N 12 s( 25.28%)p 2.95( 74.61%)d 0.00( 0.11%) 0.0000 0.5028 -0.0028 -0.0016 0.4356 0.0260 0.7007 0.0058 -0.2541 0.0040 0.0136 -0.0129 -0.0228 -0.0136 -0.0094 ( 29.94%) 0.5472* H 14 s(100.00%) 1.0000 -0.0040 ---------------- non-Lewis ---------------------------------------------------- 27. (0.02558) BD*( 1) C 1- C 2 ( 49.90%) 0.7064* C 1 s( 27.00%)p 2.70( 72.94%)d 0.00( 0.06%) 0.0000 -0.5196 0.0066 0.0015 -0.4220 -0.0166 -0.7203 0.0013 0.1795 0.0000 -0.0180 0.0045 0.0081 0.0098 0.0104 ( 50.10%) -0.7078* C 2 s( 31.48%)p 2.17( 68.47%)d 0.00( 0.05%) 0.0000 -0.5608 -0.0166 -0.0018 0.3921 -0.0212 0.7163 -0.0080 -0.1316 -0.0020 -0.0132 0.0040 0.0066 0.0111 0.0123 28. (0.01054) BD*( 1) C 1- C 6 ( 49.35%) 0.7025* C 1 s( 27.68%)p 2.61( 72.28%)d 0.00( 0.05%) 0.0000 0.5260 -0.0093 -0.0021 -0.7960 -0.0030 0.0129 -0.0204 -0.2976 -0.0039 -0.0026 0.0134 -0.0014 0.0151 -0.0067 ( 50.65%) -0.7117* C 6 s( 26.87%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0000 0.5183 -0.0076 -0.0017 0.8000 0.0039 -0.0117 -0.0226 0.3002 0.0066 0.0010 0.0134 0.0007 0.0164 -0.0075 29. (0.01090) BD*( 1) C 1- H 15 ( 38.23%) 0.6183* C 1 s( 22.93%)p 3.36( 76.99%)d 0.00( 0.09%) 0.0000 -0.4788 -0.0050 -0.0016 -0.4324 0.0095 0.6830 0.0021 0.3407 -0.0146 0.0195 0.0112 -0.0148 0.0076 0.0083 ( 61.77%) -0.7860* H 15 s(100.00%) -1.0000 -0.0019 30. (0.01939) BD*( 1) C 1- H 16 ( 37.33%) 0.6110* C 1 s( 22.38%)p 3.46( 77.54%)d 0.00( 0.08%) 0.0000 -0.4730 -0.0080 -0.0015 0.0156 -0.0062 0.1142 0.0122 -0.8728 0.0052 -0.0003 -0.0007 0.0044 0.0006 -0.0284 ( 62.67%) -0.7916* H 16 s(100.00%) -1.0000 -0.0051 31. (0.02112) BD*( 1) C 2- C 3 ( 49.22%) 0.7016* C 2 s( 39.23%)p 1.55( 60.72%)d 0.00( 0.05%) 0.0000 0.6263 0.0024 -0.0021 -0.3727 0.0164 0.6687 0.0141 -0.1437 0.0000 -0.0149 0.0021 -0.0038 -0.0104 -0.0123 ( 50.78%) -0.7126* C 3 s( 36.88%)p 1.71( 63.05%)d 0.00( 0.07%) 0.0000 0.6072 -0.0100 0.0019 0.4083 0.0285 -0.6780 -0.0053 -0.0570 0.0004 -0.0181 0.0001 -0.0012 -0.0107 -0.0168 32. (0.21676) BD*( 2) C 2- C 3 ( 55.46%) 0.7447* C 2 s( 0.10%)p99.99( 99.82%)d 0.79( 0.08%) 0.0000 -0.0287 0.0143 -0.0004 -0.0166 -0.0021 -0.1930 0.0022 -0.9798 0.0247 0.0000 0.0148 -0.0235 0.0052 0.0041 ( 44.54%) -0.6674* C 3 s( 0.21%)p99.99( 99.74%)d 0.25( 0.05%) 0.0000 -0.0455 0.0061 0.0004 -0.1325 -0.0007 -0.0376 0.0061 -0.9890 0.0167 0.0022 -0.0073 0.0216 -0.0020 -0.0017 33. (0.01890) BD*( 1) C 2- N 12 ( 60.32%) 0.7767* C 2 s( 29.04%)p 2.44( 70.86%)d 0.00( 0.10%) 0.0000 0.5383 -0.0261 0.0009 0.8396 0.0376 -0.0418 0.0014 -0.0222 0.0018 -0.0040 -0.0007 0.0000 0.0264 -0.0178 ( 39.68%) -0.6299* N 12 s( 37.24%)p 1.68( 62.67%)d 0.00( 0.10%) 0.0000 0.6102 0.0014 0.0027 -0.7898 -0.0076 0.0528 0.0011 -0.0029 0.0014 -0.0034 0.0093 0.0005 0.0214 -0.0203 34. (0.01562) BD*( 1) C 3- C 4 ( 49.69%) 0.7049* C 3 s( 33.87%)p 1.95( 66.07%)d 0.00( 0.06%) 0.0000 0.5819 -0.0053 0.0003 -0.8077 -0.0110 0.0274 0.0315 0.0806 0.0001 0.0018 -0.0057 -0.0013 0.0173 -0.0151 ( 50.31%) -0.7093* C 4 s( 33.10%)p 2.02( 66.84%)d 0.00( 0.06%) 0.0000 0.5753 -0.0019 0.0011 0.8118 0.0109 0.0064 0.0321 -0.0902 0.0000 -0.0014 -0.0053 0.0011 0.0185 -0.0156 35. (0.01273) BD*( 1) C 3- H 11 ( 38.70%) 0.6221* C 3 s( 28.98%)p 2.45( 70.95%)d 0.00( 0.07%) 0.0000 -0.5381 -0.0125 0.0020 -0.4021 0.0121 -0.7324 0.0020 0.1064 -0.0001 -0.0189 0.0027 0.0046 0.0105 0.0158 ( 61.30%) -0.7829* H 11 s(100.00%) -1.0000 -0.0018 36. (0.01188) BD*( 1) C 4- C 5 ( 49.50%) 0.7036* C 4 s( 38.10%)p 1.62( 61.83%)d 0.00( 0.07%) 0.0000 -0.6171 0.0131 -0.0004 0.4267 0.0367 0.6580 0.0042 -0.0432 -0.0014 -0.0177 0.0007 -0.0005 0.0104 0.0157 ( 50.50%) -0.7106* C 5 s( 38.04%)p 1.63( 61.89%)d 0.00( 0.07%) 0.0000 -0.6166 0.0139 0.0022 -0.4191 0.0103 -0.6558 -0.0422 -0.1060 -0.0037 -0.0203 -0.0009 -0.0031 0.0064 0.0158 37. (0.12633) BD*( 2) C 4- C 5 ( 51.21%) 0.7156* C 4 s( 0.16%)p99.99( 99.77%)d 0.39( 0.06%) 0.0000 0.0403 -0.0038 -0.0003 -0.1386 -0.0014 0.0631 -0.0058 -0.9870 0.0192 0.0022 0.0111 0.0225 0.0032 0.0011 ( 48.79%) -0.6985* C 5 s( 0.08%)p99.99( 99.86%)d 0.80( 0.06%) 0.0000 0.0274 -0.0068 0.0005 -0.0719 0.0046 0.1784 -0.0009 -0.9803 0.0251 0.0013 -0.0152 -0.0195 -0.0042 -0.0025 38. (0.01306) BD*( 1) C 4- H 10 ( 38.34%) 0.6192* C 4 s( 28.57%)p 2.50( 71.35%)d 0.00( 0.08%) 0.0000 -0.5344 -0.0132 0.0012 0.3706 -0.0056 -0.7491 0.0131 -0.1217 0.0006 0.0179 0.0033 -0.0058 0.0138 0.0154 ( 61.66%) -0.7853* H 10 s(100.00%) -1.0000 -0.0017 39. (0.01600) BD*( 1) C 5- C 6 ( 51.36%) 0.7166* C 5 s( 31.81%)p 2.14( 68.13%)d 0.00( 0.06%) 0.0000 0.5640 0.0006 -0.0009 0.3528 -0.0252 -0.7315 -0.0222 -0.1435 -0.0043 -0.0156 -0.0044 0.0074 -0.0086 -0.0144 ( 48.64%) -0.6975* C 6 s( 27.66%)p 2.61( 72.28%)d 0.00( 0.05%) 0.0000 0.5259 -0.0086 -0.0011 -0.3962 -0.0239 0.7307 -0.0019 0.1769 -0.0015 -0.0151 -0.0034 0.0080 -0.0112 -0.0100 40. (0.01275) BD*( 1) C 5- H 9 ( 38.57%) 0.6210* C 5 s( 29.98%)p 2.33( 69.94%)d 0.00( 0.08%) 0.0000 -0.5475 -0.0110 -0.0026 0.8326 -0.0081 -0.0051 0.0005 -0.0773 -0.0012 0.0012 0.0038 -0.0006 -0.0230 0.0154 ( 61.43%) -0.7838* H 9 s(100.00%) -1.0000 -0.0017 41. (0.02146) BD*( 1) C 6- H 7 ( 37.95%) 0.6160* C 6 s( 22.22%)p 3.50( 77.70%)d 0.00( 0.08%) 0.0000 -0.4712 -0.0096 -0.0011 -0.0209 0.0112 0.1164 0.0101 0.8734 -0.0065 0.0002 0.0017 -0.0059 0.0004 -0.0284 ( 62.05%) -0.7877* H 7 s(100.00%) -1.0000 -0.0049 42. (0.00977) BD*( 1) C 6- H 8 ( 37.79%) 0.6147* C 6 s( 23.23%)p 3.30( 76.69%)d 0.00( 0.08%) 0.0000 -0.4820 -0.0043 -0.0013 0.4485 -0.0036 0.6716 -0.0053 -0.3383 0.0138 -0.0195 0.0101 0.0149 0.0084 0.0079 ( 62.21%) -0.7888* H 8 s(100.00%) -1.0000 -0.0013 43. (0.01117) BD*( 1) N 12- H 13 ( 30.01%) 0.5478* N 12 s( 24.45%)p 3.09( 75.44%)d 0.00( 0.12%) 0.0000 -0.4944 0.0035 0.0013 -0.3358 -0.0267 0.7028 0.0117 0.3832 -0.0006 0.0084 0.0106 -0.0283 0.0129 0.0027 ( 69.99%) -0.8366* H 13 s(100.00%) -1.0000 0.0040 44. (0.00897) BD*( 1) N 12- H 14 ( 29.94%) 0.5472* N 12 s( 25.28%)p 2.95( 74.61%)d 0.00( 0.11%) 0.0000 -0.5028 0.0028 0.0016 -0.4356 -0.0260 -0.7007 -0.0058 0.2541 -0.0040 -0.0136 0.0129 0.0228 0.0136 0.0094 ( 70.06%) -0.8370* H 14 s(100.00%) -1.0000 0.0040 45. (0.00399) RY ( 1) C 1 s( 0.02%)p99.99( 95.35%)d99.99( 4.63%) 0.0000 0.0112 -0.0068 0.0033 -0.0092 -0.7835 0.0197 0.4485 0.0148 0.3712 -0.1317 -0.0603 0.0103 -0.0870 -0.1330 46. (0.00166) RY ( 2) C 1 s( 8.95%)p 8.60( 77.02%)d 1.57( 14.02%) 0.0000 0.0013 0.2979 -0.0284 0.0107 -0.4834 0.0041 -0.1896 -0.0166 -0.7073 -0.0395 0.0704 -0.1842 -0.1241 0.2905 47. (0.00090) RY ( 3) C 1 s( 0.08%)p99.99( 78.63%)d99.99( 21.29%) 0.0000 0.0124 0.0240 -0.0060 -0.0079 0.3340 -0.0005 0.7721 -0.0073 -0.2801 -0.3889 0.1042 -0.1058 -0.0223 0.1978 48. (0.00033) RY ( 4) C 1 s( 0.17%)p21.54( 3.73%)d99.99( 96.10%) 0.0000 -0.0024 0.0404 0.0095 -0.0023 0.0331 0.0001 -0.0926 -0.0081 0.1659 -0.1808 -0.6128 -0.6667 0.2771 0.1773 49. (0.00023) RY ( 5) C 1 s( 68.67%)p 0.08( 5.67%)d 0.37( 25.66%) 0.0000 -0.0020 0.8096 -0.1766 -0.0076 0.1166 0.0194 -0.1201 0.0036 0.1680 -0.3959 -0.0558 0.2080 -0.0001 -0.2313 50. (0.00008) RY ( 6) C 1 s( 16.47%)p 0.73( 12.10%)d 4.34( 71.42%) 51. (0.00008) RY ( 7) C 1 s( 7.54%)p 1.05( 7.91%)d11.22( 84.55%) 52. (0.00002) RY ( 8) C 1 s( 10.55%)p 1.39( 14.70%)d 7.09( 74.75%) 53. (0.00001) RY ( 9) C 1 s( 87.34%)p 0.02( 2.15%)d 0.12( 10.52%) 54. (0.00000) RY (10) C 1 s( 0.23%)p13.22( 3.01%)d99.99( 96.77%) 55. (0.00382) RY ( 1) C 2 s( 0.26%)p99.99( 90.15%)d36.36( 9.59%) 0.0000 0.0333 -0.0285 0.0267 -0.0022 -0.5752 -0.0076 -0.7236 -0.0078 -0.2168 -0.2333 0.0237 0.1257 0.1530 -0.0412 56. (0.00325) RY ( 2) C 2 s( 4.44%)p20.16( 89.43%)d 1.38( 6.14%) 0.0000 -0.0143 0.2091 -0.0205 -0.0049 0.5134 0.0080 -0.5659 0.0183 0.5568 -0.1718 0.0796 -0.1454 -0.0553 0.0363 57. (0.00250) RY ( 3) C 2 s( 2.20%)p20.88( 46.00%)d23.51( 51.79%) 0.0000 0.0159 0.1472 -0.0102 0.0084 -0.4558 0.0026 0.2367 0.0324 0.4418 -0.0255 0.5755 -0.3561 0.2381 0.0512 58. (0.00152) RY ( 4) C 2 s( 14.74%)p 2.40( 35.38%)d 3.38( 49.88%) 0.0000 -0.0063 0.3785 0.0642 0.0166 0.2197 0.0010 -0.0615 -0.0004 -0.5490 -0.0424 0.6272 -0.0489 -0.3152 -0.0435 59. (0.00064) RY ( 5) C 2 s( 50.87%)p 0.22( 11.36%)d 0.74( 37.77%) 0.0000 0.0184 0.7111 0.0519 0.0403 -0.3131 0.0080 0.0746 0.0047 0.0912 0.0016 -0.4310 -0.0776 -0.3949 0.1731 60. (0.00032) RY ( 6) C 2 s( 7.69%)p 0.59( 4.52%)d11.42( 87.79%) 0.0000 0.0015 0.2772 0.0074 -0.0028 0.0280 0.0204 -0.2089 -0.0014 -0.0184 0.8507 0.0041 0.0609 0.3375 -0.1914 61. (0.00017) RY ( 7) C 2 s( 54.22%)p 0.05( 2.92%)d 0.79( 42.87%) 0.0000 0.0090 -0.3558 0.6446 0.0030 -0.0665 0.0055 -0.1570 0.0019 -0.0079 0.2897 -0.0120 -0.4192 -0.3298 0.2451 62. (0.00006) RY ( 8) C 2 s( 2.55%)p 6.51( 16.61%)d31.69( 80.84%) 63. (0.00003) RY ( 9) C 2 s( 58.96%)p 0.06( 3.45%)d 0.64( 37.60%) 64. (0.00000) RY (10) C 2 s( 4.21%)p 0.08( 0.34%)d22.66( 95.45%) 65. (0.00393) RY ( 1) C 3 s( 0.55%)p99.99( 93.14%)d11.52( 6.31%) 0.0000 0.0120 0.0730 0.0005 -0.0133 -0.6513 -0.0235 -0.7105 -0.0010 0.0404 0.2178 0.0127 -0.0459 -0.1145 -0.0179 66. (0.00232) RY ( 2) C 3 s( 2.21%)p42.94( 94.70%)d 1.40( 3.09%) 0.0000 -0.0049 0.1478 0.0139 0.0267 -0.6626 -0.0210 0.6365 0.0094 0.3188 -0.0682 -0.0910 0.0243 -0.1281 0.0312 67. (0.00107) RY ( 3) C 3 s( 0.92%)p87.10( 79.71%)d21.17( 19.37%) 0.0000 0.0019 0.0956 0.0020 -0.0080 0.2988 0.0048 -0.1872 0.0183 0.8200 0.1066 -0.4143 0.0521 -0.0622 0.0640 68. (0.00032) RY ( 4) C 3 s( 1.73%)p11.43( 19.74%)d45.50( 78.54%) 0.0000 -0.0007 0.1213 0.0504 0.0040 -0.0474 -0.0045 0.0059 0.0061 -0.4416 0.0199 -0.8272 0.3133 -0.0305 0.0404 69. (0.00019) RY ( 5) C 3 s( 94.51%)p 0.02( 2.23%)d 0.03( 3.26%) 0.0000 0.0035 0.9326 0.2746 -0.0073 0.1259 -0.0097 -0.0257 0.0026 -0.0749 -0.0152 0.1581 -0.0743 0.0296 0.0317 70. (0.00006) RY ( 6) C 3 s( 0.42%)p 5.82( 2.44%)d99.99( 97.14%) 71. (0.00003) RY ( 7) C 3 s( 97.80%)p 0.00( 0.12%)d 0.02( 2.08%) 72. (0.00002) RY ( 8) C 3 s( 0.22%)p31.92( 7.05%)d99.99( 92.73%) 73. (0.00001) RY ( 9) C 3 s( 1.44%)p 0.67( 0.96%)d67.96( 97.60%) 74. (0.00000) RY (10) C 3 s( 0.28%)p 0.32( 0.09%)d99.99( 99.63%) 75. (0.00447) RY ( 1) C 4 s( 0.08%)p99.99( 93.08%)d82.99( 6.84%) 0.0000 -0.0119 0.0261 0.0006 -0.0239 -0.3960 0.0229 0.8780 0.0000 0.0438 0.2013 -0.0197 -0.0527 0.1560 0.0200 76. (0.00252) RY ( 2) C 4 s( 0.70%)p99.99( 96.65%)d 3.77( 2.65%) 0.0000 0.0081 0.0833 0.0015 -0.0311 0.8452 -0.0234 0.4177 -0.0077 -0.2759 -0.0148 -0.0825 -0.0061 -0.1381 0.0180 77. (0.00093) RY ( 3) C 4 s( 1.91%)p13.05( 24.87%)d38.41( 73.22%) 0.0000 -0.0022 0.1347 0.0302 0.0050 -0.2237 0.0015 -0.0777 -0.0236 -0.4382 -0.0628 -0.8083 -0.2204 -0.1365 0.0877 78. (0.00019) RY ( 4) C 4 s( 13.35%)p 3.67( 49.05%)d 2.82( 37.60%) 0.0000 0.0026 0.3652 0.0109 -0.0142 0.1799 -0.0179 0.0352 0.0036 0.6755 -0.3354 -0.3244 -0.2326 0.3227 -0.0086 79. (0.00015) RY ( 5) C 4 s( 78.14%)p 0.12( 9.27%)d 0.16( 12.60%) 0.0000 0.0034 0.8627 0.1926 0.0035 -0.1053 -0.0132 -0.0596 -0.0014 -0.2790 0.0061 0.2713 0.2029 0.0924 0.0514 80. (0.00009) RY ( 6) C 4 s( 7.98%)p 1.81( 14.44%)d 9.72( 77.58%) 81. (0.00004) RY ( 7) C 4 s( 96.39%)p 0.00( 0.12%)d 0.04( 3.49%) 82. (0.00001) RY ( 8) C 4 s( 0.75%)p 7.53( 5.62%)d99.99( 93.63%) 83. (0.00000) RY ( 9) C 4 s( 0.63%)p 8.26( 5.22%)d99.99( 94.15%) 84. (0.00000) RY (10) C 4 s( 0.14%)p13.20( 1.89%)d99.99( 97.97%) 85. (0.00363) RY ( 1) C 5 s( 0.04%)p99.99( 90.46%)d99.99( 9.50%) 0.0000 0.0165 -0.0082 0.0063 0.0290 0.9081 -0.0011 -0.2778 0.0042 0.0445 0.0179 -0.0033 -0.0714 0.2974 -0.0329 86. (0.00244) RY ( 2) C 5 s( 1.62%)p56.59( 91.58%)d 4.20( 6.80%) 0.0000 0.0032 0.1271 -0.0046 0.0008 0.0449 0.0099 0.0139 -0.0264 -0.9554 0.0479 -0.0858 0.1953 0.0787 0.1184 87. (0.00158) RY ( 3) C 5 s( 7.22%)p12.69( 91.55%)d 0.17( 1.23%) 0.0000 0.0084 0.2680 0.0163 0.0061 -0.2584 0.0447 -0.9201 0.0067 -0.0037 0.0650 0.0058 -0.0356 -0.0790 -0.0239 88. (0.00027) RY ( 4) C 5 s( 63.24%)p 0.07( 4.70%)d 0.51( 32.06%) 0.0000 -0.0013 0.7620 -0.2275 0.0132 0.0296 0.0121 0.1550 -0.0094 0.1475 -0.4351 0.1081 0.3078 0.1555 -0.0260 89. (0.00013) RY ( 5) C 5 s( 9.88%)p 0.28( 2.79%)d 8.84( 87.33%) 0.0000 -0.0037 0.2600 -0.1766 0.0055 0.0002 -0.0022 0.1049 0.0167 -0.1289 -0.1318 -0.4239 -0.7805 -0.0840 -0.2448 90. (0.00012) RY ( 6) C 5 s( 26.30%)p 0.10( 2.64%)d 2.70( 71.06%) 0.0000 0.0033 -0.3010 0.4152 0.0032 -0.0595 0.0248 -0.1296 0.0050 -0.0735 -0.8305 -0.0926 -0.0313 0.0997 0.0372 91. (0.00002) RY ( 7) C 5 s( 34.53%)p 0.18( 6.26%)d 1.72( 59.22%) 92. (0.00001) RY ( 8) C 5 s( 30.08%)p 0.12( 3.48%)d 2.21( 66.44%) 93. (0.00000) RY ( 9) C 5 s( 27.16%)p 0.10( 2.83%)d 2.58( 70.01%) 94. (0.00000) RY (10) C 5 s( 0.02%)p99.99( 3.89%)d99.99( 96.09%) 95. (0.00384) RY ( 1) C 6 s( 0.68%)p99.99( 93.19%)d 9.03( 6.13%) 0.0000 -0.0159 0.0804 -0.0084 -0.0126 -0.6592 -0.0200 -0.5077 0.0182 0.4886 -0.1324 0.0494 0.0593 0.1043 0.1641 96. (0.00130) RY ( 2) C 6 s( 1.34%)p55.70( 74.51%)d18.06( 24.15%) 0.0000 0.0091 0.1119 -0.0279 0.0061 -0.0083 0.0044 0.6250 0.0140 0.5951 0.3068 0.0846 0.1770 -0.1204 0.3073 97. (0.00088) RY ( 3) C 6 s( 4.88%)p17.78( 86.83%)d 1.70( 8.29%) 0.0000 0.0033 0.2205 -0.0136 -0.0188 0.7126 0.0076 -0.4868 0.0087 0.3508 -0.0766 0.0006 0.1532 -0.1474 0.1783 98. (0.00047) RY ( 4) C 6 s( 7.63%)p 1.28( 9.74%)d10.82( 82.62%) 0.0000 -0.0023 0.2761 -0.0091 0.0071 -0.0964 0.0019 -0.0423 0.0128 -0.2935 0.2053 -0.5376 0.6501 0.1884 0.1921 99. (0.00021) RY ( 5) C 6 s( 53.67%)p 0.02( 0.85%)d 0.85( 45.48%) 0.0000 -0.0006 0.7116 -0.1740 -0.0009 -0.0315 0.0209 -0.0780 -0.0066 -0.0306 0.4600 0.1251 -0.3360 0.1770 -0.2886 100. (0.00006) RY ( 6) C 6 s( 11.69%)p 0.95( 11.11%)d 6.60( 77.20%) 101. (0.00005) RY ( 7) C 6 s( 31.18%)p 0.16( 5.00%)d 2.05( 63.82%) 102. (0.00002) RY ( 8) C 6 s( 47.65%)p 0.13( 6.36%)d 0.97( 45.99%) 103. (0.00000) RY ( 9) C 6 s( 30.06%)p 0.17( 4.98%)d 2.16( 64.96%) 104. (0.00000) RY (10) C 6 s( 11.23%)p 0.68( 7.68%)d 7.22( 81.09%) 105. (0.00231) RY ( 1) H 7 s(100.00%) -0.0049 1.0000 106. (0.00118) RY ( 1) H 8 s(100.00%) -0.0013 1.0000 107. (0.00083) RY ( 1) H 9 s(100.00%) -0.0017 1.0000 108. (0.00102) RY ( 1) H 10 s(100.00%) -0.0017 1.0000 109. (0.00115) RY ( 1) H 11 s(100.00%) -0.0018 1.0000 110. (0.00251) RY ( 1) N 12 s( 4.49%)p19.24( 86.47%)d 2.01( 9.03%) 0.0000 -0.0003 0.2111 -0.0199 0.0036 -0.0826 -0.0019 0.4972 -0.0273 -0.7810 -0.1048 0.2764 -0.0511 0.0085 0.0164 111. (0.00160) RY ( 2) N 12 s( 0.53%)p99.99( 83.81%)d29.31( 15.66%) 0.0000 0.0025 0.0720 0.0122 0.0033 -0.1699 0.0033 -0.7872 -0.0095 -0.4352 0.3343 0.1892 -0.0890 0.0298 0.0147 112. (0.00015) RY ( 3) N 12 s( 33.89%)p 1.87( 63.25%)d 0.08( 2.86%) 0.0000 -0.0153 0.5598 -0.1588 -0.0180 0.7902 0.0018 -0.0855 0.0134 -0.0164 0.0970 -0.0534 0.0511 0.1114 0.0365 113. (0.00003) RY ( 4) N 12 s( 7.66%)p 1.48( 11.36%)d10.57( 80.97%) 114. (0.00002) RY ( 5) N 12 s( 24.87%)p 0.75( 18.68%)d 2.27( 56.45%) 115. (0.00001) RY ( 6) N 12 s( 2.05%)p 2.73( 5.60%)d44.95( 92.34%) 116. (0.00000) RY ( 7) N 12 s( 23.92%)p 0.52( 12.36%)d 2.66( 63.72%) 117. (0.00000) RY ( 8) N 12 s( 20.54%)p 0.30( 6.09%)d 3.57( 73.36%) 118. (0.00000) RY ( 9) N 12 s( 56.15%)p 0.20( 11.50%)d 0.58( 32.34%) 119. (0.00000) RY (10) N 12 s( 26.01%)p 0.04( 1.13%)d 2.80( 72.86%) 120. (0.00169) RY ( 1) H 13 s(100.00%) 0.0040 1.0000 121. (0.00166) RY ( 1) H 14 s(100.00%) 0.0040 1.0000 122. (0.00139) RY ( 1) H 15 s(100.00%) -0.0019 1.0000 123. (0.00257) RY ( 1) H 16 s(100.00%) -0.0051 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 8. LP ( 1) N 12 -- -- 17.4 337.3 -- -- -- -- 9. BD ( 1) C 1- C 2 100.8 60.0 102.2 59.0 1.6 80.1 241.6 1.8 13. BD ( 1) C 2- C 3 93.1 120.5 99.8 118.3 7.0 93.2 300.8 6.3 14. BD ( 2) C 2- C 3 93.1 120.5 13.2 89.5 81.9 8.7 1.0 82.6 15. BD ( 1) C 2- N 12 89.5 356.2 91.1 357.6 2.2 -- -- -- 16. BD ( 1) C 3- C 4 83.7 179.5 84.0 178.4 1.1 96.5 0.6 1.2 18. BD ( 1) C 4- C 5 92.2 237.1 87.5 236.6 4.8 83.0 57.8 4.9 19. BD ( 2) C 4- C 5 92.2 237.1 170.5 168.7 84.4 167.6 104.1 83.8 21. BD ( 1) C 5- C 6 101.2 297.6 100.5 296.0 1.7 78.1 119.4 1.9 25. BD ( 1) N 12- H 13 115.0 294.6 116.4 295.4 1.6 -- -- -- 26. BD ( 1) N 12- H 14 107.7 59.7 107.6 58.3 1.3 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 8. LP ( 1) N 12 31. BD*( 1) C 2- C 3 1.38 0.93 0.032 8. LP ( 1) N 12 32. BD*( 2) C 2- C 3 28.10 0.35 0.088 8. LP ( 1) N 12 43. BD*( 1) N 12- H 13 0.58 0.73 0.018 8. LP ( 1) N 12 57. RY ( 3) C 2 1.70 1.72 0.048 9. BD ( 1) C 1- C 2 31. BD*( 1) C 2- C 3 1.66 1.18 0.040 9. BD ( 1) C 1- C 2 35. BD*( 1) C 3- H 11 2.66 1.01 0.046 9. BD ( 1) C 1- C 2 42. BD*( 1) C 6- H 8 1.29 0.99 0.032 9. BD ( 1) C 1- C 2 44. BD*( 1) N 12- H 14 2.14 0.99 0.041 9. BD ( 1) C 1- C 2 65. RY ( 1) C 3 0.92 1.76 0.036 9. BD ( 1) C 1- C 2 95. RY ( 1) C 6 0.66 1.53 0.028 10. BD ( 1) C 1- C 6 27. BD*( 1) C 1- C 2 0.57 0.93 0.020 10. BD ( 1) C 1- C 6 33. BD*( 1) C 2- N 12 2.55 0.96 0.044 10. BD ( 1) C 1- C 6 39. BD*( 1) C 5- C 6 0.55 0.95 0.020 10. BD ( 1) C 1- C 6 40. BD*( 1) C 5- H 9 1.72 1.00 0.037 10. BD ( 1) C 1- C 6 56. RY ( 2) C 2 1.12 1.44 0.036 11. BD ( 1) C 1- H 15 31. BD*( 1) C 2- C 3 2.33 1.12 0.046 11. BD ( 1) C 1- H 15 32. BD*( 2) C 2- C 3 1.70 0.54 0.027 11. BD ( 1) C 1- H 15 33. BD*( 1) C 2- N 12 0.52 0.92 0.019 11. BD ( 1) C 1- H 15 39. BD*( 1) C 5- C 6 2.57 0.91 0.043 11. BD ( 1) C 1- H 15 96. RY ( 2) C 6 0.69 1.49 0.029 12. BD ( 1) C 1- H 16 31. BD*( 1) C 2- C 3 0.52 1.11 0.021 12. BD ( 1) C 1- H 16 32. BD*( 2) C 2- C 3 5.59 0.53 0.048 12. BD ( 1) C 1- H 16 41. BD*( 1) C 6- H 7 2.32 0.90 0.041 12. BD ( 1) C 1- H 16 95. RY ( 1) C 6 0.66 1.46 0.028 13. BD ( 1) C 2- C 3 27. BD*( 1) C 1- C 2 1.58 1.01 0.036 13. BD ( 1) C 2- C 3 29. BD*( 1) C 1- H 15 0.51 1.04 0.021 13. BD ( 1) C 2- C 3 33. BD*( 1) C 2- N 12 1.04 1.05 0.029 13. BD ( 1) C 2- C 3 34. BD*( 1) C 3- C 4 1.69 1.12 0.039 13. BD ( 1) C 2- C 3 35. BD*( 1) C 3- H 11 1.55 1.07 0.036 13. BD ( 1) C 2- C 3 38. BD*( 1) C 4- H 10 1.11 1.09 0.031 13. BD ( 1) C 2- C 3 43. BD*( 1) N 12- H 13 1.11 1.05 0.030 13. BD ( 1) C 2- C 3 45. RY ( 1) C 1 0.81 1.52 0.031 13. BD ( 1) C 2- C 3 75. RY ( 1) C 4 1.06 1.84 0.040 13. BD ( 1) C 2- C 3 76. RY ( 2) C 4 0.62 1.35 0.026 14. BD ( 2) C 2- C 3 29. BD*( 1) C 1- H 15 1.16 0.69 0.025 14. BD ( 2) C 2- C 3 30. BD*( 1) C 1- H 16 2.51 0.70 0.037 14. BD ( 2) C 2- C 3 32. BD*( 2) C 2- C 3 1.53 0.32 0.020 14. BD ( 2) C 2- C 3 37. BD*( 2) C 4- C 5 15.78 0.33 0.064 14. BD ( 2) C 2- C 3 43. BD*( 1) N 12- H 13 1.60 0.70 0.030 14. BD ( 2) C 2- C 3 77. RY ( 3) C 4 0.91 1.87 0.037 14. BD ( 2) C 2- C 3 110. RY ( 1) N 12 0.88 1.15 0.028 15. BD ( 1) C 2- N 12 28. BD*( 1) C 1- C 6 0.83 1.08 0.027 15. BD ( 1) C 2- N 12 31. BD*( 1) C 2- C 3 1.45 1.34 0.039 15. BD ( 1) C 2- N 12 34. BD*( 1) C 3- C 4 1.47 1.21 0.038 15. BD ( 1) C 2- N 12 65. RY ( 1) C 3 0.65 1.91 0.031 16. BD ( 1) C 3- C 4 31. BD*( 1) C 2- C 3 1.85 1.19 0.042 16. BD ( 1) C 3- C 4 33. BD*( 1) C 2- N 12 4.44 0.99 0.059 16. BD ( 1) C 3- C 4 35. BD*( 1) C 3- H 11 0.69 1.01 0.024 16. BD ( 1) C 3- C 4 36. BD*( 1) C 4- C 5 1.61 1.21 0.039 16. BD ( 1) C 3- C 4 40. BD*( 1) C 5- H 9 2.49 1.03 0.045 16. BD ( 1) C 3- C 4 55. RY ( 1) C 2 1.84 1.65 0.049 16. BD ( 1) C 3- C 4 85. RY ( 1) C 5 1.22 1.77 0.041 17. BD ( 1) C 3- H 11 27. BD*( 1) C 1- C 2 4.75 0.88 0.058 17. BD ( 1) C 3- H 11 31. BD*( 1) C 2- C 3 0.91 1.12 0.028 17. BD ( 1) C 3- H 11 33. BD*( 1) C 2- N 12 0.75 0.92 0.023 17. BD ( 1) C 3- H 11 36. BD*( 1) C 4- C 5 2.22 1.15 0.045 17. BD ( 1) C 3- H 11 75. RY ( 1) C 4 0.79 1.71 0.033 18. BD ( 1) C 4- C 5 34. BD*( 1) C 3- C 4 1.66 1.11 0.038 18. BD ( 1) C 4- C 5 35. BD*( 1) C 3- H 11 1.29 1.06 0.033 18. BD ( 1) C 4- C 5 38. BD*( 1) C 4- H 10 1.59 1.07 0.037 18. BD ( 1) C 4- C 5 39. BD*( 1) C 5- C 6 0.97 1.02 0.028 18. BD ( 1) C 4- C 5 40. BD*( 1) C 5- H 9 1.39 1.08 0.035 18. BD ( 1) C 4- C 5 42. BD*( 1) C 6- H 8 0.65 1.05 0.023 18. BD ( 1) C 4- C 5 65. RY ( 1) C 3 0.66 1.81 0.031 18. BD ( 1) C 4- C 5 66. RY ( 2) C 3 0.97 1.38 0.033 18. BD ( 1) C 4- C 5 95. RY ( 1) C 6 1.05 1.59 0.036 18. BD ( 1) C 4- C 5 108. RY ( 1) H 10 0.58 1.18 0.023 19. BD ( 2) C 4- C 5 28. BD*( 1) C 1- C 6 0.71 0.63 0.019 19. BD ( 2) C 4- C 5 32. BD*( 2) C 2- C 3 11.22 0.31 0.053 19. BD ( 2) C 4- C 5 41. BD*( 1) C 6- H 7 3.25 0.69 0.042 19. BD ( 2) C 4- C 5 42. BD*( 1) C 6- H 8 1.13 0.71 0.025 19. BD ( 2) C 4- C 5 67. RY ( 3) C 3 1.17 1.15 0.033 20. BD ( 1) C 4- H 10 31. BD*( 1) C 2- C 3 2.51 1.12 0.047 20. BD ( 1) C 4- H 10 36. BD*( 1) C 4- C 5 0.88 1.14 0.028 20. BD ( 1) C 4- H 10 39. BD*( 1) C 5- C 6 4.19 0.90 0.055 20. BD ( 1) C 4- H 10 65. RY ( 1) C 3 0.58 1.69 0.028 20. BD ( 1) C 4- H 10 85. RY ( 1) C 5 1.10 1.71 0.039 21. BD ( 1) C 5- C 6 29. BD*( 1) C 1- H 15 1.52 0.95 0.034 21. BD ( 1) C 5- C 6 36. BD*( 1) C 4- C 5 1.13 1.19 0.033 21. BD ( 1) C 5- C 6 38. BD*( 1) C 4- H 10 2.88 1.00 0.048 21. BD ( 1) C 5- C 6 42. BD*( 1) C 6- H 8 0.56 0.97 0.021 21. BD ( 1) C 5- C 6 75. RY ( 1) C 4 0.75 1.76 0.032 21. BD ( 1) C 5- C 6 76. RY ( 2) C 4 1.20 1.27 0.035 22. BD ( 1) C 5- H 9 28. BD*( 1) C 1- C 6 1.76 0.85 0.035 22. BD ( 1) C 5- H 9 34. BD*( 1) C 3- C 4 4.05 0.99 0.056 22. BD ( 1) C 5- H 9 36. BD*( 1) C 4- C 5 0.88 1.15 0.028 22. BD ( 1) C 5- H 9 75. RY ( 1) C 4 1.09 1.71 0.039 23. BD ( 1) C 6- H 7 30. BD*( 1) C 1- H 16 2.52 0.90 0.042 23. BD ( 1) C 6- H 7 37. BD*( 2) C 4- C 5 4.52 0.53 0.044 23. BD ( 1) C 6- H 7 45. RY ( 1) C 1 0.66 1.38 0.027 23. BD ( 1) C 6- H 7 86. RY ( 2) C 5 0.99 1.18 0.030 24. BD ( 1) C 6- H 8 27. BD*( 1) C 1- C 2 2.79 0.88 0.044 24. BD ( 1) C 6- H 8 36. BD*( 1) C 4- C 5 1.99 1.14 0.043 24. BD ( 1) C 6- H 8 37. BD*( 2) C 4- C 5 1.21 0.53 0.023 24. BD ( 1) C 6- H 8 47. RY ( 3) C 1 0.61 1.40 0.026 25. BD ( 1) N 12- H 13 31. BD*( 1) C 2- C 3 2.80 1.25 0.053 25. BD ( 1) N 12- H 13 32. BD*( 2) C 2- C 3 2.23 0.67 0.034 25. BD ( 1) N 12- H 13 55. RY ( 1) C 2 1.17 1.71 0.040 26. BD ( 1) N 12- H 14 27. BD*( 1) C 1- C 2 3.90 1.02 0.056 26. BD ( 1) N 12- H 14 56. RY ( 2) C 2 1.17 1.53 0.038 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H9N) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.18616 2. CR ( 1) C 2 2.00000 -10.21628 3. CR ( 1) C 3 2.00000 -10.15783 4. CR ( 1) C 4 2.00000 -10.16869 5. CR ( 1) C 5 2.00000 -10.16209 6. CR ( 1) C 6 1.99999 -10.17951 7. CR ( 1) N 12 2.00000 -14.34014 8. LP ( 1) N 12 1.83494 -0.27214 32(v),57(v),31(v),43(g) 9. BD ( 1) C 1- C 2 1.97420 -0.52418 35(v),44(v),31(g),42(v) 65(v),95(v) 10. BD ( 1) C 1- C 6 1.98229 -0.50143 33(v),40(v),56(v),27(g) 39(g) 11. BD ( 1) C 1- H 15 1.97976 -0.46287 39(v),31(v),32(v),96(v) 33(v) 12. BD ( 1) C 1- H 16 1.96923 -0.45206 32(v),41(v),95(v),31(v) 13. BD ( 1) C 2- C 3 1.98019 -0.58939 34(g),27(g),35(g),38(v) 43(v),75(v),33(g),45(v) 76(v),29(v) 14. BD ( 2) C 2- C 3 1.88766 -0.24403 37(v),30(v),43(v),32(g) 29(v),77(v),110(v) 15. BD ( 1) C 2- N 12 1.99198 -0.68190 34(v),31(g),28(v),65(v) 16. BD ( 1) C 3- C 4 1.97561 -0.52648 33(v),40(v),31(g),55(v) 36(g),85(v),35(g) 17. BD ( 1) C 3- H 11 1.97985 -0.46115 27(v),36(v),31(g),75(v) 33(v) 18. BD ( 1) C 4- C 5 1.98466 -0.57802 34(g),38(g),40(g),35(v) 95(v),66(v),39(g),65(v) 42(v),108(v) 19. BD ( 2) C 4- C 5 1.93500 -0.23821 32(v),41(v),67(v),42(v) 28(v) 20. BD ( 1) C 4- H 10 1.98120 -0.45986 39(v),31(v),85(v),36(g) 65(v) 21. BD ( 1) C 5- C 6 1.98198 -0.50655 38(v),29(v),76(v),36(g) 75(v),42(g) 22. BD ( 1) C 5- H 9 1.98272 -0.46078 34(v),28(v),75(v),36(g) 23. BD ( 1) C 6- H 7 1.97163 -0.44609 37(v),30(v),86(v),45(v) 24. BD ( 1) C 6- H 8 1.98092 -0.45271 27(v),36(v),37(v),47(v) 25. BD ( 1) N 12- H 13 1.98507 -0.59221 31(v),32(v),55(v) 26. BD ( 1) N 12- H 14 1.98912 -0.59313 27(v),56(v) ------ non-Lewis ---------------------------------- 27. BD*( 1) C 1- C 2 0.02558 0.42384 28. BD*( 1) C 1- C 6 0.01054 0.39339 29. BD*( 1) C 1- H 15 0.01090 0.44798 30. BD*( 1) C 1- H 16 0.01939 0.45168 31. BD*( 1) C 2- C 3 0.02112 0.65947 32. BD*( 2) C 2- C 3 0.21676 0.07520 33. BD*( 1) C 2- N 12 0.01890 0.45956 34. BD*( 1) C 3- C 4 0.01562 0.52792 35. BD*( 1) C 3- H 11 0.01273 0.48489 36. BD*( 1) C 4- C 5 0.01188 0.68485 37. BD*( 2) C 4- C 5 0.12633 0.08138 38. BD*( 1) C 4- H 10 0.01306 0.49629 39. BD*( 1) C 5- C 6 0.01600 0.44492 40. BD*( 1) C 5- H 9 0.01275 0.50285 41. BD*( 1) C 6- H 7 0.02146 0.44976 42. BD*( 1) C 6- H 8 0.00977 0.46716 43. BD*( 1) N 12- H 13 0.01117 0.46081 44. BD*( 1) N 12- H 14 0.00897 0.46518 45. RY ( 1) C 1 0.00399 0.93454 46. RY ( 2) C 1 0.00166 1.02837 47. RY ( 3) C 1 0.00090 0.95048 48. RY ( 4) C 1 0.00033 1.85077 49. RY ( 5) C 1 0.00023 1.72850 50. RY ( 6) C 1 0.00008 2.13500 51. RY ( 7) C 1 0.00008 2.21404 52. RY ( 8) C 1 0.00002 1.84515 53. RY ( 9) C 1 0.00001 3.79741 54. RY (10) C 1 0.00000 1.96768 55. RY ( 1) C 2 0.00382 1.11923 56. RY ( 2) C 2 0.00325 0.93795 57. RY ( 3) C 2 0.00250 1.45124 58. RY ( 4) C 2 0.00152 1.47822 59. RY ( 5) C 2 0.00064 1.34538 60. RY ( 6) C 2 0.00032 2.21691 61. RY ( 7) C 2 0.00017 2.76823 62. RY ( 8) C 2 0.00006 1.83059 63. RY ( 9) C 2 0.00003 3.24720 64. RY (10) C 2 0.00000 2.43341 65. RY ( 1) C 3 0.00393 1.23240 66. RY ( 2) C 3 0.00232 0.79948 67. RY ( 3) C 3 0.00107 0.91378 68. RY ( 4) C 3 0.00032 1.70727 69. RY ( 5) C 3 0.00019 1.06417 70. RY ( 6) C 3 0.00006 2.34224 71. RY ( 7) C 3 0.00003 4.21119 72. RY ( 8) C 3 0.00002 2.21992 73. RY ( 9) C 3 0.00001 1.90089 74. RY (10) C 3 0.00000 2.27744 75. RY ( 1) C 4 0.00447 1.25187 76. RY ( 2) C 4 0.00252 0.76100 77. RY ( 3) C 4 0.00093 1.62527 78. RY ( 4) C 4 0.00019 1.31629 79. RY ( 5) C 4 0.00015 1.07702 80. RY ( 6) C 4 0.00009 2.03860 81. RY ( 7) C 4 0.00004 4.20591 82. RY ( 8) C 4 0.00001 2.13693 83. RY ( 9) C 4 0.00000 2.05350 84. RY (10) C 4 0.00000 2.11331 85. RY ( 1) C 5 0.00363 1.24674 86. RY ( 2) C 5 0.00244 0.73174 87. RY ( 3) C 5 0.00158 0.71794 88. RY ( 4) C 5 0.00027 1.50511 89. RY ( 5) C 5 0.00013 1.93755 90. RY ( 6) C 5 0.00012 2.40196 91. RY ( 7) C 5 0.00002 2.77144 92. RY ( 8) C 5 0.00001 2.42335 93. RY ( 9) C 5 0.00000 2.84097 94. RY (10) C 5 0.00000 1.86864 95. RY ( 1) C 6 0.00384 1.00790 96. RY ( 2) C 6 0.00130 1.02328 97. RY ( 3) C 6 0.00088 0.83386 98. RY ( 4) C 6 0.00047 1.75092 99. RY ( 5) C 6 0.00021 1.87603 100. RY ( 6) C 6 0.00006 2.20882 101. RY ( 7) C 6 0.00005 2.44160 102. RY ( 8) C 6 0.00002 2.50759 103. RY ( 9) C 6 0.00000 2.67544 104. RY (10) C 6 0.00000 2.11806 105. RY ( 1) H 7 0.00231 0.67443 106. RY ( 1) H 8 0.00118 0.65609 107. RY ( 1) H 9 0.00083 0.60543 108. RY ( 1) H 10 0.00102 0.59984 109. RY ( 1) H 11 0.00115 0.60740 110. RY ( 1) N 12 0.00251 0.90738 111. RY ( 2) N 12 0.00160 1.22578 112. RY ( 3) N 12 0.00015 1.15484 113. RY ( 4) N 12 0.00003 1.86031 114. RY ( 5) N 12 0.00002 1.86026 115. RY ( 6) N 12 0.00001 1.99119 116. RY ( 7) N 12 0.00000 1.83466 117. RY ( 8) N 12 0.00000 2.32821 118. RY ( 9) N 12 0.00000 2.56580 119. RY (10) N 12 0.00000 2.59788 120. RY ( 1) H 13 0.00169 0.61489 121. RY ( 1) H 14 0.00166 0.60539 122. RY ( 1) H 15 0.00139 0.66600 123. RY ( 1) H 16 0.00257 0.67013 ------------------------------- Total Lewis 51.34796 ( 98.7461%) Valence non-Lewis 0.58294 ( 1.1210%) Rydberg non-Lewis 0.06910 ( 0.1329%) ------------------------------- Total unit 1 52.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 12 1 END BOND S 1 2 S 1 6 S 1 15 S 1 16 D 2 3 S 2 12 S 3 4 S 3 11 D 4 5 S 4 10 S 5 6 S 5 9 S 6 7 S 6 8 S 12 13 S 12 14 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2507169 words of 99942194 available 47 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 67 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.65204, f(w)=0.94711 converged after 92 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.65204 0.03093 0.94711 0.96380 0.96380 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 0 0 0 0 0 1 1 2. C 1 0 2 0 0 0 0 0 0 0 0 1 0 0 0 0 3. C 0 2 0 1 0 0 0 0 0 0 1 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 0 1 0 0 0 0 0 0 5. C 0 0 0 2 0 1 0 0 1 0 0 0 0 0 0 0 6. C 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 12. N 0 1 0 0 0 0 0 0 0 0 0 1 1 1 0 0 13. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 69.05 2 (2) 8.38 ( C 2- C 3), C 2- N 12, C 3, ( N 12) 3 4.76 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 4 1.79 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 5 0.86 ( C 4- C 5), C 5- C 6, ( C 6- H 8), C 4 6 0.85 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 7 0.79 ( C 1- C 2), C 2- C 3, ( C 3- H 11), C 1 8 0.79 C 1- C 2, ( C 1- H 16), ( C 2- C 3), C 3 9 0.63 ( C 1- C 2), C 2- C 3, ( C 3- H 11), H 11 10 0.63 ( C 4- C 5), C 5- C 6, ( C 6- H 8), H 8 11 0.63 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 12 0.62 ( C 2- C 3), C 2- N 12, ( N 12- H 13), H 13 13 0.60 ( C 1- C 6), C 5- C 6, ( C 5- H 9), C 1 14 0.60 C 1- C 6, ( C 1- H 16), ( C 6- H 7), H 7 15 (2) 0.59 ( C 2- C 3), C 2- N 12, ( N 12- H 13), C 3 16 0.59 C 1- C 2, ( C 1- H 16), ( C 2- C 3), H 16 17 0.58 C 1- C 6, ( C 1- H 15), ( C 5- C 6), H 15 18 0.54 ( C 1- C 2), C 2- N 12, ( N 12- H 14), H 14 19 0.52 C 4- C 5, ( C 4- H 10), ( C 5- C 6), C 6 20 0.51 C 1- C 2, ( C 1- C 6), ( C 2- N 12), N 12 21 0.49 ( C 1- C 2), C 2- N 12, ( N 12- H 14), C 1 22 0.47 C 1- C 6, ( C 1- H 16), ( C 6- H 7), H 16 23 0.44 C 2- C 3, ( C 2- N 12), ( C 3- C 4), N 12 24 0.43 C 1- C 6, ( C 1- H 15), ( C 5- C 6), C 5 25 (2) 0.43 C 1- C 2, ( C 1- H 15), ( C 2- C 3), C 3 26 0.42 ( C 3- C 4), ( C 4- C 5), C 4, C 5 27 0.35 ( C 4- C 5), ( C 4- H 10), C 4, H 10 28 0.33 ( C 1- C 6), C 5- C 6, ( C 5- H 9), H 9 29 0.31 C 2- C 3, ( C 2- N 12), ( C 3- C 4), C 4 30 0.30 ( C 3- C 4), C 4- C 5, ( C 5- H 9), H 9 31 0.27 ( C 2- C 3), C 3- C 4, ( C 4- H 10), C 2 32 0.24 ( C 3- C 4), ( C 4- C 5), C 3, C 4 33 0.21 C 4- C 5, ( C 4- H 10), ( C 5- C 6), H 10 34 0.20 ( C 3- C 4), C 4- C 5, ( C 5- H 9), C 3 35 0.16 C 3- C 4, ( C 3- H 11), ( C 4- C 5), C 5 36 0.16 ( C 2- C 3), C 3- C 4, ( C 4- H 10), H 10 37 0.11 ( C 2- C 3), ( C 3- C 4), C 3, C 4 38-49 0.33 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0192 0.9983 0.0000 0.0000 0.0000 1.0065 0.0000 0.0000 0.0000 c --- 0.9730 0.0000 0.0000 0.0000 0.9728 0.0000 0.0000 0.0000 i --- 0.0253 0.0000 0.0000 0.0000 0.0337 0.0000 0.0000 0.0000 2. C t 0.9983 0.0217 1.8349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9730 --- 1.7068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0253 --- 0.1281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.8349 0.1083 1.0516 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.7068 --- 0.9780 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1281 --- 0.0736 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0516 0.0319 1.9040 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9780 --- 1.8600 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0736 --- 0.0440 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.9040 0.0585 1.0212 0.0000 0.0000 0.9853 c 0.0000 0.0000 0.0000 1.8600 --- 0.9559 0.0000 0.0000 0.7601 i 0.0000 0.0000 0.0000 0.0440 --- 0.0653 0.0000 0.0000 0.2253 6. C t 1.0065 0.0000 0.0000 0.0000 1.0212 0.0052 0.9745 0.9849 0.0000 c 0.9728 0.0000 0.0000 0.0000 0.9559 --- 0.7396 0.7444 0.0000 i 0.0337 0.0000 0.0000 0.0000 0.0653 --- 0.2349 0.2406 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9745 0.0122 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7396 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2349 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9849 0.0000 0.0064 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7444 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2406 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.9853 0.0000 0.0000 0.0000 0.0067 c 0.0000 0.0000 0.0000 0.0000 0.7601 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.2253 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7551 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2297 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.9831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. N t 0.0000 1.0933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9853 0.9755 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7532 0.7284 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2320 0.2471 2. C t 0.0000 0.0000 1.0933 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7888 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.3045 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.9831 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7610 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2221 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 12. N t 0.0000 0.0000 0.9260 0.9878 0.9897 0.0000 0.0000 c 0.0000 0.0000 --- 0.5929 0.5926 0.0000 0.0000 i 0.0000 0.0000 --- 0.3949 0.3971 0.0000 0.0000 13. H t 0.0000 0.0000 0.9878 0.0062 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.5929 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.3949 --- 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.9897 0.0000 0.0054 0.0000 0.0000 c 0.0000 0.0000 0.5926 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.3971 0.0000 --- 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0061 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0106 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9656 3.4275 0.5381 2. C 3.9265 3.4687 0.4579 3. C 3.8697 3.4458 0.4239 4. C 3.9404 3.5931 0.3473 5. C 3.9105 3.5760 0.3346 6. C 3.9871 3.4126 0.5745 7. H 0.9745 0.7396 0.2349 8. H 0.9849 0.7444 0.2406 9. H 0.9853 0.7601 0.2253 10. H 0.9848 0.7551 0.2297 11. H 0.9831 0.7610 0.2221 12. N 3.0707 1.9743 1.0964 13. H 0.9878 0.5929 0.3949 14. H 0.9897 0.5926 0.3971 15. H 0.9853 0.7532 0.2320 16. H 0.9755 0.7284 0.2471 $NRTSTR STR ! Wgt = 69.05% LONE 12 1 END BOND S 1 2 S 1 6 S 1 15 S 1 16 D 2 3 S 2 12 S 3 4 S 3 11 D 4 5 S 4 10 S 5 6 S 5 9 S 6 7 S 6 8 S 12 13 S 12 14 END END $END Maximum scratch memory used by NBO was 2803752 words (21.39 MB) Maximum scratch memory used by G09NBO was 85218 words (0.65 MB) Read Unf file /scratch/webmo-13362/379130/Gau-5569.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H9N cyclohexadienyl amine NAtoms= 16 NBasis= 123 NBsUse= 123 ICharg= 0 Multip= 1 NE= 52 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 16 LenBuf= 4000 N= 16 0 0 0 0 Recovered energy= -288.776696698 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C6H9N1\BESSELMAN\21-May-2019\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C6H9N cyclohexadienyl amine\\0,1\C\C,1,1.515332292\C,2,1.354321026,1,1 19.5327234\C,3,1.459873988,2,120.437317,1,-1.50409903,0\C,4,1.34491490 8,3,121.8138165,2,-13.93157035,0\C,1,1.538407882,2,112.227866,3,30.402 54107,0\H,6,1.104213624,1,108.9950994,2,76.67045536,0\H,6,1.096330724, 1,109.5363402,2,-167.6721289,0\H,5,1.086843889,4,121.3492649,3,-178.39 37623,0\H,4,1.088300805,5,120.3988282,6,176.1973843,0\H,3,1.088424121, 4,119.1021395,5,169.2334412,0\N,2,1.392886311,3,124.3302127,4,-172.320 6672,0\H,12,1.013471485,2,115.2523771,3,-148.3609209,0\H,12,1.01393310 1,2,115.0040835,3,-16.40714351,0\H,1,1.098454516,2,110.5962061,3,153.6 741687,0\H,1,1.101762064,2,107.6207547,3,-90.83436067,0\\Version=EM64L -G09RevD.01\State=1-A\HF=-288.7766967\RMSD=7.447e-09\Dipole=-0.6761918 ,-0.3450622,0.1295168\Quadrupole=1.9360331,-3.8175803,1.8815472,2.0348 091,-1.2309607,-0.172653\PG=C01 [X(C6H9N1)]\\@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 0 minutes 24.1 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 20:12:56 2019.