Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/93504/Gau-41832.inp" -scrdir="/scratch/webmo-1704971/93504/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 41833. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Jan-2024 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------------------- C8H7N Knoevenagel reactant 2 ---------------------------- 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 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 7 D9 0 C 1 B12 2 A11 3 D10 0 N 13 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.52571 B2 1.39964 B3 1.39476 B4 1.39608 B5 1.39529 B6 1.39827 B7 1.08656 B8 1.08656 B9 1.08649 B10 1.08663 B11 1.08794 B12 1.46645 B13 1.16056 B14 1.09674 B15 1.09953 A1 118.89891 A2 120.52394 A3 120.07602 A4 119.62571 A5 119.17768 A6 119.79878 A7 120.14626 A8 120.16903 A9 119.71902 A10 119.74061 A11 114.3923 A12 146.27052 A13 110.06247 A14 110.1948 D1 -177.68902 D2 -0.24186 D3 -0.01253 D4 0.33239 D5 179.13326 D6 -179.63174 D7 -179.70134 D8 -179.83668 D9 -179.60437 D10 -154.62803 D11 -138.89775 D12 -32.6276 D13 84.01831 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 1.525712 3 6 0 1.225347 0.000000 2.202109 4 6 0 1.265372 -0.048447 3.595451 5 6 0 0.077975 -0.092396 4.328388 6 6 0 -1.146303 -0.087271 3.659092 7 6 0 -1.186436 -0.042151 2.264458 8 1 0 -2.143509 -0.028305 1.750218 9 1 0 -2.075681 -0.115221 4.221311 10 1 0 0.107309 -0.125271 5.413980 11 1 0 2.223912 -0.045144 4.107274 12 1 0 2.153954 0.039132 1.636635 13 6 0 -1.206734 0.572276 -0.605618 14 7 0 -2.168423 1.014658 -1.081386 15 1 0 0.867616 0.555453 -0.376230 16 1 0 0.107538 -1.026314 -0.379571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525712 0.000000 3 C 2.520072 1.399639 0.000000 4 C 3.811927 2.426383 1.394758 0.000000 5 C 4.330076 2.805282 2.417862 1.396080 0.000000 6 C 3.835438 2.423414 2.784805 2.412827 1.395291 7 C 2.556790 1.398268 2.412957 2.789793 2.420963 8 H 2.767434 2.155420 3.399146 3.876308 3.403830 9 H 4.705443 3.404112 3.871335 3.399823 2.156437 10 H 5.416493 3.891766 3.403207 2.157327 1.086487 11 H 4.670923 3.407680 2.151470 1.086633 2.157816 12 H 2.705480 2.157163 1.087935 2.152721 3.401841 13 C 1.466452 2.515209 3.758437 4.913816 5.141661 14 N 2.626973 3.539569 4.829963 5.898640 5.961335 15 H 1.096739 2.163024 2.661641 4.036974 4.814215 16 H 1.099527 2.166792 2.994644 4.254128 4.799787 6 7 8 9 10 6 C 0.000000 7 C 1.395941 0.000000 8 H 2.154460 1.086565 0.000000 9 H 1.086561 2.150667 2.473552 0.000000 10 H 2.156993 3.405903 4.301016 2.487571 0.000000 11 H 3.400145 3.876397 4.962899 4.301676 2.488757 12 H 3.872726 3.399849 4.299492 4.959252 4.299316 13 C 4.315832 2.935178 2.605419 4.952471 6.200714 14 N 4.973038 3.643599 3.017676 5.422529 6.976258 15 H 4.555523 3.398455 3.732215 5.500017 5.879455 16 H 4.331827 3.103842 3.255647 5.173457 5.863200 11 12 13 14 15 11 H 0.000000 12 H 2.473065 0.000000 13 C 5.861902 4.075066 0.000000 14 N 6.880260 5.198291 1.160561 0.000000 15 H 4.722506 2.443947 2.087063 3.150500 0.000000 16 H 5.057026 3.063997 2.081802 3.136577 1.754912 16 16 H 0.000000 Stoichiometry C8H7N Framework group C1[X(C8H7N)] 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 -1.519626 -0.951905 0.294969 2 6 0 -0.108185 -0.397869 0.125630 3 6 0 0.949504 -1.291775 -0.077383 4 6 0 2.259436 -0.825813 -0.188328 5 6 0 2.525106 0.542051 -0.102264 6 6 0 1.473641 1.437836 0.094784 7 6 0 0.162945 0.971314 0.209172 8 1 0 -0.652116 1.675415 0.352492 9 1 0 1.670077 2.504678 0.157044 10 1 0 3.544372 0.907096 -0.193326 11 1 0 3.070357 -1.531171 -0.348482 12 1 0 0.748206 -2.358439 -0.150253 13 6 0 -2.586042 -0.016720 -0.077410 14 7 0 -3.427619 0.730271 -0.361409 15 1 0 -1.640223 -1.863459 -0.302828 16 1 0 -1.688014 -1.248724 1.340198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2965195 1.0407198 0.8565022 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 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 **** 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 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 **** 13 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 **** 14 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 **** 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 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.2632501639 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= 149 RedAO= T EigKep= 4.67D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=64134755. 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) = -363.801859554 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0098 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33465 -10.24546 -10.23055 -10.21827 -10.20272 Alpha occ. eigenvalues -- -10.20126 -10.20011 -10.19939 -10.19913 -0.90544 Alpha occ. eigenvalues -- -0.86853 -0.80319 -0.75500 -0.72609 -0.61907 Alpha occ. eigenvalues -- -0.60466 -0.53215 -0.51153 -0.47781 -0.47140 Alpha occ. eigenvalues -- -0.44255 -0.43460 -0.42786 -0.37107 -0.36487 Alpha occ. eigenvalues -- -0.35879 -0.35263 -0.32722 -0.32577 -0.26043 Alpha occ. eigenvalues -- -0.25631 Alpha virt. eigenvalues -- -0.01468 -0.01164 0.03033 0.04036 0.09133 Alpha virt. eigenvalues -- 0.09889 0.12802 0.13513 0.15166 0.17177 Alpha virt. eigenvalues -- 0.17328 0.18179 0.19753 0.24698 0.29124 Alpha virt. eigenvalues -- 0.30385 0.31523 0.33898 0.34458 0.48341 Alpha virt. eigenvalues -- 0.50487 0.51203 0.53234 0.53669 0.54538 Alpha virt. eigenvalues -- 0.55884 0.58164 0.58539 0.60068 0.60340 Alpha virt. eigenvalues -- 0.60691 0.61528 0.61904 0.66143 0.66511 Alpha virt. eigenvalues -- 0.68622 0.69687 0.73539 0.75582 0.78637 Alpha virt. eigenvalues -- 0.80484 0.82656 0.82817 0.84035 0.84906 Alpha virt. eigenvalues -- 0.86637 0.87932 0.90731 0.92165 0.94116 Alpha virt. eigenvalues -- 0.95646 0.97906 1.00032 1.08128 1.08985 Alpha virt. eigenvalues -- 1.11667 1.16175 1.16725 1.20676 1.25675 Alpha virt. eigenvalues -- 1.31906 1.41439 1.42092 1.42411 1.46882 Alpha virt. eigenvalues -- 1.47803 1.49667 1.50452 1.52659 1.54702 Alpha virt. eigenvalues -- 1.60477 1.72216 1.73696 1.77473 1.80485 Alpha virt. eigenvalues -- 1.83511 1.87956 1.90064 1.91382 1.93764 Alpha virt. eigenvalues -- 1.96100 1.96787 2.02149 2.04608 2.07905 Alpha virt. eigenvalues -- 2.10173 2.13138 2.14991 2.16604 2.22405 Alpha virt. eigenvalues -- 2.25165 2.28351 2.29857 2.31721 2.39294 Alpha virt. eigenvalues -- 2.56019 2.57611 2.64303 2.67514 2.69738 Alpha virt. eigenvalues -- 2.72898 2.73289 2.76409 2.76747 2.81908 Alpha virt. eigenvalues -- 2.89019 3.06465 3.22059 3.40088 4.05457 Alpha virt. eigenvalues -- 4.07932 4.10056 4.10618 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0.00011 -0.00015 0.00001 0.00000 147 2S 0.00031 0.00122 -0.00146 0.00006 0.00001 148 16 H 1S 0.00002 0.00010 0.00003 -0.00020 0.00000 149 2S -0.00002 0.00100 0.00040 -0.00209 0.00001 141 142 143 144 145 141 4YY 0.00254 142 4ZZ 0.00009 0.00122 143 4XY 0.00000 -0.00000 0.00218 144 4XZ -0.00000 0.00000 0.00000 0.00134 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00108 146 15 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 147 2S -0.00003 0.00000 -0.00000 0.00000 0.00000 148 16 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 149 2S 0.00000 -0.00002 0.00001 -0.00001 -0.00001 146 147 148 149 146 15 H 1S 0.21205 147 2S 0.09729 0.12000 148 16 H 1S -0.00040 -0.00626 0.21141 149 2S -0.00652 -0.01781 0.09734 0.11987 Gross orbital populations: 1 1 1 C 1S 1.99222 2 2S 0.68095 3 2PX 0.68821 4 2PY 0.71034 5 2PZ 0.73988 6 3S 0.60457 7 3PX 0.28311 8 3PY 0.32090 9 3PZ 0.36376 10 4XX -0.00230 11 4YY 0.00040 12 4ZZ 0.00582 13 4XY 0.00996 14 4XZ 0.00630 15 4YZ 0.00823 16 2 C 1S 1.99190 17 2S 0.71315 18 2PX 0.71113 19 2PY 0.76816 20 2PZ 0.58863 21 3S 0.45287 22 3PX 0.12845 23 3PY 0.09593 24 3PZ 0.39219 25 4XX 0.00228 26 4YY 0.00175 27 4ZZ -0.02292 28 4XY 0.01334 29 4XZ 0.00502 30 4YZ 0.00649 31 3 C 1S 1.99189 32 2S 0.70939 33 2PX 0.75900 34 2PY 0.74321 35 2PZ 0.57758 36 3S 0.52586 37 3PX 0.19598 38 3PY 0.22906 39 3PZ 0.43257 40 4XX 0.00095 41 4YY 0.01317 42 4ZZ -0.02392 43 4XY 0.01118 44 4XZ 0.00611 45 4YZ 0.00226 46 4 C 1S 1.99189 47 2S 0.71170 48 2PX 0.75220 49 2PY 0.75782 50 2PZ 0.56548 51 3S 0.51607 52 3PX 0.21259 53 3PY 0.19328 54 3PZ 0.41850 55 4XX 0.00599 56 4YY 0.00431 57 4ZZ -0.02378 58 4XY 0.01432 59 4XZ 0.00408 60 4YZ 0.00465 61 5 C 1S 1.99188 62 2S 0.71153 63 2PX 0.75112 64 2PY 0.75852 65 2PZ 0.56671 66 3S 0.51331 67 3PX 0.22367 68 3PY 0.17934 69 3PZ 0.41966 70 4XX 0.01188 71 4YY 0.00098 72 4ZZ -0.02376 73 4XY 0.01211 74 4XZ 0.00265 75 4YZ 0.00561 76 6 C 1S 1.99189 77 2S 0.71186 78 2PX 0.75833 79 2PY 0.75305 80 2PZ 0.56357 81 3S 0.51928 82 3PX 0.17533 83 3PY 0.23216 84 3PZ 0.41814 85 4XX 0.00045 86 4YY 0.01376 87 4ZZ -0.02387 88 4XY 0.01094 89 4XZ 0.00601 90 4YZ 0.00231 91 7 C 1S 1.99189 92 2S 0.70990 93 2PX 0.75967 94 2PY 0.75116 95 2PZ 0.56995 96 3S 0.52289 97 3PX 0.21083 98 3PY 0.21865 99 3PZ 0.42436 100 4XX 0.00671 101 4YY 0.00449 102 4ZZ -0.02394 103 4XY 0.01392 104 4XZ 0.00393 105 4YZ 0.00465 106 8 H 1S 0.53009 107 2S 0.31529 108 9 H 1S 0.53265 109 2S 0.32808 110 10 H 1S 0.53286 111 2S 0.33160 112 11 H 1S 0.53291 113 2S 0.33107 114 12 H 1S 0.53338 115 2S 0.33917 116 13 C 1S 1.99218 117 2S 0.73402 118 2PX 0.71118 119 2PY 0.68135 120 2PZ 0.59973 121 3S 0.34522 122 3PX 0.13161 123 3PY 0.14556 124 3PZ 0.30916 125 4XX -0.00186 126 4YY -0.00724 127 4ZZ -0.02350 128 4XY 0.00964 129 4XZ 0.00770 130 4YZ 0.00682 131 14 N 1S 1.99283 132 2S 0.84508 133 2PX 0.80672 134 2PY 0.77244 135 2PZ 0.68198 136 3S 1.12452 137 3PX 0.43822 138 3PY 0.42374 139 3PZ 0.41272 140 4XX -0.01398 141 4YY -0.01472 142 4ZZ -0.01944 143 4XY 0.01027 144 4XZ 0.00763 145 4YZ 0.00616 146 15 H 1S 0.52092 147 2S 0.27662 148 16 H 1S 0.51853 149 2S 0.26951 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.327098 0.325665 -0.053440 0.005914 0.000416 0.006858 2 C 0.325665 4.671678 0.541870 -0.018182 -0.035322 -0.019360 3 C -0.053440 0.541870 4.945341 0.533921 -0.036100 -0.045583 4 C 0.005914 -0.018182 0.533921 4.853529 0.549229 -0.025140 5 C 0.000416 -0.035322 -0.036100 0.549229 4.847178 0.550645 6 C 0.006858 -0.019360 -0.045583 -0.025140 0.550645 4.864252 7 C -0.068215 0.556693 -0.035203 -0.046794 -0.035986 0.521405 8 H -0.011114 -0.044219 0.005793 0.000338 0.004425 -0.040173 9 H -0.000195 0.003538 0.000917 0.004455 -0.042081 0.357892 10 H 0.000009 0.000751 0.004692 -0.042645 0.359931 -0.042356 11 H -0.000186 0.003885 -0.040053 0.357973 -0.042070 0.004483 12 H -0.009721 -0.049980 0.357109 -0.043251 0.004882 0.000293 13 C 0.270286 -0.032717 0.001816 -0.000171 0.000000 0.000227 14 N -0.089726 -0.001841 -0.000075 -0.000001 -0.000000 0.000026 15 H 0.353001 -0.029037 -0.003982 0.000066 0.000013 -0.000134 16 H 0.355712 -0.025046 -0.002752 -0.000147 0.000040 -0.000120 7 8 9 10 11 12 1 C -0.068215 -0.011114 -0.000195 0.000009 -0.000186 -0.009721 2 C 0.556693 -0.044219 0.003538 0.000751 0.003885 -0.049980 3 C -0.035203 0.005793 0.000917 0.004692 -0.040053 0.357109 4 C -0.046794 0.000338 0.004455 -0.042645 0.357973 -0.043251 5 C -0.035986 0.004425 -0.042081 0.359931 -0.042070 0.004882 6 C 0.521405 -0.040173 0.357892 -0.042356 0.004483 0.000293 7 C 4.952514 0.354872 -0.038254 0.004666 0.000853 0.006018 8 H 0.354872 0.567373 -0.004996 -0.000166 0.000017 -0.000154 9 H -0.038254 -0.004996 0.585041 -0.005427 -0.000184 0.000017 10 H 0.004666 -0.000166 -0.005427 0.590601 -0.005422 -0.000178 11 H 0.000853 0.000017 -0.000184 -0.005422 0.590348 -0.005666 12 H 0.006018 -0.000154 0.000017 -0.000178 -0.005666 0.607134 13 C -0.003422 0.010470 0.000002 -0.000000 0.000001 0.000326 14 N -0.001834 0.002488 0.000000 0.000000 -0.000000 0.000002 15 H 0.003388 0.000185 0.000002 -0.000000 -0.000007 0.005132 16 H -0.001625 0.000245 0.000002 -0.000000 0.000002 0.000587 13 14 15 16 1 C 0.270286 -0.089726 0.353001 0.355712 2 C -0.032717 -0.001841 -0.029037 -0.025046 3 C 0.001816 -0.000075 -0.003982 -0.002752 4 C -0.000171 -0.000001 0.000066 -0.000147 5 C 0.000000 -0.000000 0.000013 0.000040 6 C 0.000227 0.000026 -0.000134 -0.000120 7 C -0.003422 -0.001834 0.003388 -0.001625 8 H 0.010470 0.002488 0.000185 0.000245 9 H 0.000002 0.000000 0.000002 0.000002 10 H -0.000000 0.000000 -0.000000 -0.000000 11 H 0.000001 -0.000000 -0.000007 0.000002 12 H 0.000326 0.000002 0.005132 0.000587 13 C 4.593987 0.860568 -0.026811 -0.032983 14 N 0.860568 6.705285 0.000095 -0.000838 15 H -0.026811 0.000095 0.526627 -0.030993 16 H -0.032983 -0.000838 -0.030993 0.525960 Mulliken charges: 1 1 C -0.412361 2 C 0.151625 3 C -0.174271 4 C -0.129095 5 C -0.125200 6 C -0.133214 7 C -0.169077 8 H 0.154619 9 H 0.139271 10 H 0.135544 11 H 0.136027 12 H 0.127449 13 C 0.358420 14 N -0.474149 15 H 0.202455 16 H 0.211956 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002050 2 C 0.151625 3 C -0.046822 4 C 0.006932 5 C 0.010345 6 C 0.006057 7 C -0.014458 13 C 0.358420 14 N -0.474149 Electronic spatial extent (au): = 1285.7479 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0845 Y= -2.1414 Z= 0.9329 Tot= 3.8691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.0127 YY= -46.8017 ZZ= -53.8494 XY= 6.8002 XZ= -3.6882 YZ= 0.9219 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1248 YY= 7.0863 ZZ= 0.0385 XY= 6.8002 XZ= -3.6882 YZ= 0.9219 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 72.6870 YYY= -2.4937 ZZZ= 1.7279 XYY= 6.1914 XXY= -20.2268 XXZ= 6.8914 XZZ= -5.3035 YZZ= -1.9418 YYZ= 0.6750 XYZ= -0.9119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1473.6674 YYYY= -342.1661 ZZZZ= -73.4079 XXXY= 73.0468 XXXZ= -40.9103 YYYX= 12.2685 YYYZ= 5.1654 ZZZX= -2.7861 ZZZY= -2.4588 XXYY= -276.8474 XXZZ= -239.8985 YYZZ= -77.1970 XXYZ= 8.8553 YYXZ= -3.7314 ZZXY= 2.9660 N-N= 3.722632501639D+02 E-N=-1.587184990907D+03 KE= 3.602542853617D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.334647 21.962651 2 O -10.245460 15.885081 3 O -10.230547 15.875646 4 O -10.218272 15.881543 5 O -10.202722 15.878374 6 O -10.201258 15.881027 7 O -10.200110 15.874478 8 O -10.199386 15.881193 9 O -10.199125 15.887239 10 O -0.905441 2.188062 11 O -0.868532 1.531841 12 O -0.803186 1.532405 13 O -0.755001 1.597643 14 O -0.726093 1.622243 15 O -0.619069 1.428439 16 O -0.604660 1.505086 17 O -0.532150 1.105880 18 O -0.511526 1.308031 19 O -0.477814 1.075936 20 O -0.471404 1.278200 21 O -0.442547 1.425146 22 O -0.434603 1.268271 23 O -0.427861 1.260322 24 O -0.371067 1.022742 25 O -0.364873 1.557686 26 O -0.358787 1.671761 27 O -0.352626 1.542855 28 O -0.327221 1.449421 29 O -0.325768 1.461364 30 O -0.260429 1.122068 31 O -0.256313 1.164509 32 V -0.014677 1.344984 33 V -0.011644 1.360633 34 V 0.030326 1.591155 35 V 0.040364 1.592084 36 V 0.091327 1.021933 37 V 0.098889 1.141046 38 V 0.128019 1.170794 39 V 0.135135 1.353143 40 V 0.151660 1.123326 41 V 0.171770 1.353228 42 V 0.173284 1.350803 43 V 0.181791 1.299465 44 V 0.197530 1.600665 45 V 0.246980 1.902676 46 V 0.291239 1.380825 47 V 0.303849 1.613378 48 V 0.315227 1.547124 49 V 0.338982 1.745028 50 V 0.344579 1.708988 51 V 0.483410 1.797520 52 V 0.504874 2.154291 53 V 0.512030 2.080398 54 V 0.532335 1.885929 55 V 0.536689 2.075417 56 V 0.545378 2.160809 57 V 0.558837 2.078903 58 V 0.581637 2.165872 59 V 0.585387 2.102262 60 V 0.600675 2.178386 61 V 0.603404 2.151046 62 V 0.606907 2.150358 63 V 0.615281 2.126953 64 V 0.619035 2.047701 65 V 0.661426 2.162167 66 V 0.665109 2.061494 67 V 0.686216 2.308307 68 V 0.696873 2.040260 69 V 0.735390 2.352884 70 V 0.755825 2.395802 71 V 0.786367 2.511517 72 V 0.804840 2.718603 73 V 0.826559 2.622045 74 V 0.828170 2.877222 75 V 0.840354 2.511536 76 V 0.849064 2.543685 77 V 0.866367 2.754977 78 V 0.879321 2.503569 79 V 0.907312 2.519234 80 V 0.921652 2.526525 81 V 0.941161 2.673370 82 V 0.956462 2.797337 83 V 0.979061 2.536657 84 V 1.000320 2.620735 85 V 1.081277 2.444507 86 V 1.089854 2.373314 87 V 1.116671 2.296214 88 V 1.161753 2.432374 89 V 1.167252 2.469515 90 V 1.206756 2.525244 91 V 1.256755 2.461529 92 V 1.319056 2.525336 93 V 1.414394 2.561884 94 V 1.420917 2.529839 95 V 1.424115 2.590107 96 V 1.468821 2.655827 97 V 1.478033 2.658866 98 V 1.496674 2.651042 99 V 1.504522 2.670026 100 V 1.526590 2.688522 101 V 1.547019 2.669519 102 V 1.604769 2.874404 103 V 1.722160 2.927510 104 V 1.736962 2.960553 105 V 1.774734 3.128499 106 V 1.804853 3.208622 107 V 1.835113 3.073588 108 V 1.879557 3.101839 109 V 1.900641 3.289091 110 V 1.913825 3.220921 111 V 1.937641 3.232795 112 V 1.960997 3.222237 113 V 1.967875 3.399570 114 V 2.021490 3.279592 115 V 2.046085 3.591040 116 V 2.079052 3.577635 117 V 2.101731 3.503522 118 V 2.131380 3.434343 119 V 2.149907 3.497652 120 V 2.166038 3.524680 121 V 2.224050 3.673782 122 V 2.251646 3.571040 123 V 2.283514 3.746379 124 V 2.298570 3.564540 125 V 2.317210 3.671610 126 V 2.392939 3.706686 127 V 2.560190 4.132486 128 V 2.576110 4.064993 129 V 2.643028 3.942277 130 V 2.675140 4.328926 131 V 2.697381 4.363125 132 V 2.728980 4.539098 133 V 2.732889 4.488239 134 V 2.764093 4.190884 135 V 2.767469 4.485684 136 V 2.819085 4.497022 137 V 2.890191 4.527752 138 V 3.064646 4.968063 139 V 3.220585 6.253455 140 V 3.400878 5.268868 141 V 4.054573 10.283702 142 V 4.079316 10.247141 143 V 4.100556 10.247536 144 V 4.106178 10.208378 145 V 4.171272 10.274023 146 V 4.318672 10.137902 147 V 4.343832 10.171230 148 V 4.580380 10.400034 149 V 4.713884 10.452580 Total kinetic energy from orbitals= 3.602542853617D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C8H7N Knoevenagel reactant 2 Storage needed: 67536 in NPA, 89522 in NBO ( 104856160 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99910 -10.10688 2 C 1 S Val( 2S) 1.04916 -0.26406 3 C 1 S Ryd( 3S) 0.00077 1.50944 4 C 1 S Ryd( 4S) 0.00001 4.22795 5 C 1 px Val( 2p) 1.06325 -0.11375 6 C 1 px Ryd( 3p) 0.00141 0.60353 7 C 1 py Val( 2p) 1.18409 -0.12949 8 C 1 py Ryd( 3p) 0.00228 0.61519 9 C 1 pz Val( 2p) 1.26420 -0.13585 10 C 1 pz Ryd( 3p) 0.00078 0.77272 11 C 1 dxy Ryd( 3d) 0.00081 2.26644 12 C 1 dxz Ryd( 3d) 0.00066 1.88862 13 C 1 dyz Ryd( 3d) 0.00078 2.10249 14 C 1 dx2y2 Ryd( 3d) 0.00063 2.12836 15 C 1 dz2 Ryd( 3d) 0.00084 2.15112 16 C 2 S Cor( 1S) 1.99899 -10.06876 17 C 2 S Val( 2S) 0.87845 -0.15418 18 C 2 S Ryd( 3S) 0.00057 1.00647 19 C 2 S Ryd( 4S) 0.00005 4.21124 20 C 2 px Val( 2p) 1.02939 -0.06301 21 C 2 px Ryd( 3p) 0.00453 1.12801 22 C 2 py Val( 2p) 1.09544 -0.06222 23 C 2 py Ryd( 3p) 0.00435 0.96794 24 C 2 pz Val( 2p) 1.02004 -0.11222 25 C 2 pz Ryd( 3p) 0.00211 0.69128 26 C 2 dxy Ryd( 3d) 0.00073 2.43709 27 C 2 dxz Ryd( 3d) 0.00047 1.94167 28 C 2 dyz Ryd( 3d) 0.00058 1.95741 29 C 2 dx2y2 Ryd( 3d) 0.00068 2.41768 30 C 2 dz2 Ryd( 3d) 0.00036 2.27279 31 C 3 S Cor( 1S) 1.99902 -10.05225 32 C 3 S Val( 2S) 0.95032 -0.17120 33 C 3 S Ryd( 3S) 0.00059 1.23191 34 C 3 S Ryd( 4S) 0.00004 3.97436 35 C 3 px Val( 2p) 1.07005 -0.04845 36 C 3 px Ryd( 3p) 0.00365 0.74088 37 C 3 py Val( 2p) 1.18792 -0.06647 38 C 3 py Ryd( 3p) 0.00500 1.10129 39 C 3 pz Val( 2p) 1.00963 -0.11260 40 C 3 pz Ryd( 3p) 0.00060 0.62198 41 C 3 dxy Ryd( 3d) 0.00066 2.37572 42 C 3 dxz Ryd( 3d) 0.00051 1.96287 43 C 3 dyz Ryd( 3d) 0.00032 1.82921 44 C 3 dx2y2 Ryd( 3d) 0.00083 2.38844 45 C 3 dz2 Ryd( 3d) 0.00044 2.26486 46 C 4 S Cor( 1S) 1.99910 -10.05404 47 C 4 S Val( 2S) 0.96088 -0.17687 48 C 4 S Ryd( 3S) 0.00059 1.25200 49 C 4 S Ryd( 4S) 0.00003 3.94289 50 C 4 px Val( 2p) 1.13361 -0.05267 51 C 4 px Ryd( 3p) 0.00487 0.92272 52 C 4 py Val( 2p) 1.12122 -0.05193 53 C 4 py Ryd( 3p) 0.00491 0.87142 54 C 4 pz Val( 2p) 0.99574 -0.10859 55 C 4 pz Ryd( 3p) 0.00067 0.62505 56 C 4 dxy Ryd( 3d) 0.00086 2.35713 57 C 4 dxz Ryd( 3d) 0.00043 1.87914 58 C 4 dyz Ryd( 3d) 0.00046 1.89230 59 C 4 dx2y2 Ryd( 3d) 0.00062 2.37595 60 C 4 dz2 Ryd( 3d) 0.00042 2.24683 61 C 5 S Cor( 1S) 1.99909 -10.05241 62 C 5 S Val( 2S) 0.96369 -0.17709 63 C 5 S Ryd( 3S) 0.00053 1.24551 64 C 5 S Ryd( 4S) 0.00003 3.95014 65 C 5 px Val( 2p) 1.18232 -0.05934 66 C 5 px Ryd( 3p) 0.00501 1.06500 67 C 5 py Val( 2p) 1.07667 -0.04372 68 C 5 py Ryd( 3p) 0.00445 0.73383 69 C 5 pz Val( 2p) 0.99748 -0.10724 70 C 5 pz Ryd( 3p) 0.00072 0.62080 71 C 5 dxy Ryd( 3d) 0.00072 2.36776 72 C 5 dxz Ryd( 3d) 0.00036 1.83514 73 C 5 dyz Ryd( 3d) 0.00049 1.94186 74 C 5 dx2y2 Ryd( 3d) 0.00078 2.36226 75 C 5 dz2 Ryd( 3d) 0.00043 2.24713 76 C 6 S Cor( 1S) 1.99910 -10.05282 77 C 6 S Val( 2S) 0.96140 -0.17538 78 C 6 S Ryd( 3S) 0.00059 1.26927 79 C 6 S Ryd( 4S) 0.00003 3.93233 80 C 6 px Val( 2p) 1.06296 -0.04046 81 C 6 px Ryd( 3p) 0.00450 0.70230 82 C 6 py Val( 2p) 1.19435 -0.06037 83 C 6 py Ryd( 3p) 0.00539 1.10636 84 C 6 pz Val( 2p) 0.98964 -0.10670 85 C 6 pz Ryd( 3p) 0.00063 0.61971 86 C 6 dxy Ryd( 3d) 0.00064 2.37152 87 C 6 dxz Ryd( 3d) 0.00052 1.96417 88 C 6 dyz Ryd( 3d) 0.00034 1.81379 89 C 6 dx2y2 Ryd( 3d) 0.00085 2.36066 90 C 6 dz2 Ryd( 3d) 0.00044 2.24914 91 C 7 S Cor( 1S) 1.99902 -10.04861 92 C 7 S Val( 2S) 0.95257 -0.16740 93 C 7 S Ryd( 3S) 0.00063 1.21392 94 C 7 S Ryd( 4S) 0.00004 3.99918 95 C 7 px Val( 2p) 1.14885 -0.05827 96 C 7 px Ryd( 3p) 0.00396 1.00625 97 C 7 py Val( 2p) 1.11666 -0.04879 98 C 7 py Ryd( 3p) 0.00427 0.88198 99 C 7 pz Val( 2p) 0.99852 -0.10905 100 C 7 pz Ryd( 3p) 0.00059 0.63345 101 C 7 dxy Ryd( 3d) 0.00084 2.38262 102 C 7 dxz Ryd( 3d) 0.00042 1.88058 103 C 7 dyz Ryd( 3d) 0.00045 1.91374 104 C 7 dx2y2 Ryd( 3d) 0.00063 2.40251 105 C 7 dz2 Ryd( 3d) 0.00042 2.27116 106 H 8 S Val( 1S) 0.75030 0.09504 107 H 8 S Ryd( 2S) 0.00115 0.60988 108 H 9 S Val( 1S) 0.75812 0.09136 109 H 9 S Ryd( 2S) 0.00082 0.56008 110 H 10 S Val( 1S) 0.75981 0.08978 111 H 10 S Ryd( 2S) 0.00081 0.55826 112 H 11 S Val( 1S) 0.75951 0.08782 113 H 11 S Ryd( 2S) 0.00084 0.55701 114 H 12 S Val( 1S) 0.76497 0.07673 115 H 12 S Ryd( 2S) 0.00103 0.56327 116 C 13 S Cor( 1S) 1.99942 -10.09770 117 C 13 S Val( 2S) 0.85075 -0.14804 118 C 13 S Ryd( 3S) 0.00907 1.02917 119 C 13 S Ryd( 4S) 0.00024 3.72308 120 C 13 px Val( 2p) 0.95730 -0.01097 121 C 13 px Ryd( 3p) 0.01128 0.71908 122 C 13 py Val( 2p) 0.94813 -0.02827 123 C 13 py Ryd( 3p) 0.00910 0.69877 124 C 13 pz Val( 2p) 0.92171 -0.08788 125 C 13 pz Ryd( 3p) 0.00279 0.61858 126 C 13 dxy Ryd( 3d) 0.00048 2.73004 127 C 13 dxz Ryd( 3d) 0.00044 2.18201 128 C 13 dyz Ryd( 3d) 0.00044 2.09946 129 C 13 dx2y2 Ryd( 3d) 0.00084 2.35229 130 C 13 dz2 Ryd( 3d) 0.00030 2.12313 131 N 14 S Cor( 1S) 1.99964 -14.07220 132 N 14 S Val( 2S) 1.59005 -0.57743 133 N 14 S Ryd( 3S) 0.00456 1.85403 134 N 14 S Ryd( 4S) 0.00000 3.98495 135 N 14 px Val( 2p) 1.31814 -0.16055 136 N 14 px Ryd( 3p) 0.00128 0.81035 137 N 14 py Val( 2p) 1.26641 -0.15667 138 N 14 py Ryd( 3p) 0.00120 0.81369 139 N 14 pz Val( 2p) 1.12557 -0.14305 140 N 14 pz Ryd( 3p) 0.00034 0.80939 141 N 14 dxy Ryd( 3d) 0.00379 2.29061 142 N 14 dxz Ryd( 3d) 0.00248 1.88761 143 N 14 dyz Ryd( 3d) 0.00199 1.86358 144 N 14 dx2y2 Ryd( 3d) 0.00393 1.88536 145 N 14 dz2 Ryd( 3d) 0.00161 1.91102 146 H 15 S Val( 1S) 0.71500 0.06258 147 H 15 S Ryd( 2S) 0.00119 0.62707 148 H 16 S Val( 1S) 0.71036 0.06347 149 H 16 S Ryd( 2S) 0.00125 0.62132 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.56876 1.99910 4.56069 0.00898 6.56876 C 2 -0.03675 1.99899 4.02332 0.01444 6.03675 C 3 -0.22958 1.99902 4.21792 0.01264 6.22958 C 4 -0.22441 1.99910 4.21144 0.01387 6.22441 C 5 -0.23278 1.99909 4.22016 0.01352 6.23278 C 6 -0.22138 1.99910 4.20835 0.01393 6.22138 C 7 -0.22787 1.99902 4.21660 0.01225 6.22787 H 8 0.24855 0.00000 0.75030 0.00115 0.75145 H 9 0.24105 0.00000 0.75812 0.00082 0.75895 H 10 0.23938 0.00000 0.75981 0.00081 0.76062 H 11 0.23965 0.00000 0.75951 0.00084 0.76035 H 12 0.23399 0.00000 0.76497 0.00103 0.76601 C 13 0.28771 1.99942 3.67789 0.03498 5.71229 N 14 -0.32099 1.99964 5.30016 0.02118 7.32099 H 15 0.28381 0.00000 0.71500 0.00119 0.71619 H 16 0.28839 0.00000 0.71036 0.00125 0.71161 ======================================================================= * Total * -0.00000 17.99249 43.85463 0.15289 62.00000 Natural Population -------------------------------------------------------- Core 17.99249 ( 99.9583% of 18) Valence 43.85463 ( 99.6696% of 44) Natural Minimal Basis 61.84711 ( 99.7534% of 62) Natural Rydberg Basis 0.15289 ( 0.2466% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.51) C 2 [core]2S( 0.88)2p( 3.14)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.27)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 7 [core]2S( 0.95)2p( 3.26)3p( 0.01) H 8 1S( 0.75) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.76) C 13 [core]2S( 0.85)2p( 2.83)3S( 0.01)3p( 0.02) N 14 [core]2S( 1.59)2p( 3.71)3d( 0.01) H 15 1S( 0.71) H 16 1S( 0.71) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 58.61250 3.38750 9 18 0 4 3 3 0.44 2(2) 1.90 58.61250 3.38750 9 18 0 4 3 3 0.44 3(1) 1.80 58.61250 3.38750 9 18 0 4 3 3 0.44 4(2) 1.80 58.61250 3.38750 9 18 0 4 3 3 0.44 5(1) 1.70 58.61250 3.38750 9 18 0 4 3 3 0.44 6(2) 1.70 58.61250 3.38750 9 18 0 4 3 3 0.44 7(1) 1.60 60.58234 1.41766 9 21 0 1 0 3 0.43 8(2) 1.60 60.56959 1.43041 9 21 0 1 0 3 0.44 9(3) 1.60 59.93675 2.06325 9 20 0 2 1 3 0.44 10(4) 1.60 60.58234 1.41766 9 21 0 1 0 3 0.43 11(1) 1.50 60.58234 1.41766 9 21 0 1 0 3 0.43 12(2) 1.50 60.56959 1.43041 9 21 0 1 0 3 0.44 13(3) 1.50 59.93675 2.06325 9 20 0 2 1 3 0.44 14(4) 1.50 60.58234 1.41766 9 21 0 1 0 3 0.43 15(1) 1.60 60.58234 1.41766 9 21 0 1 0 3 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 -------------------------------------------------------- Core 17.99249 ( 99.958% of 18) Valence Lewis 42.58985 ( 96.795% of 44) ================== ============================ Total Lewis 60.58234 ( 97.713% of 62) ----------------------------------------------------- Valence non-Lewis 1.31868 ( 2.127% of 62) Rydberg non-Lewis 0.09898 ( 0.160% of 62) ================== ============================ Total non-Lewis 1.41766 ( 2.287% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96800) BD ( 1) C 1 - C 2 ( 51.48%) 0.7175* C 1 s( 28.78%)p 2.47( 71.19%)d 0.00( 0.04%) -0.0000 0.5364 -0.0095 -0.0000 0.7699 0.0013 0.3298 -0.0013 -0.1021 0.0006 0.0133 -0.0042 -0.0029 0.0086 -0.0088 ( 48.52%) 0.6966* C 2 s( 29.81%)p 2.35( 70.15%)d 0.00( 0.04%) 0.0001 0.5460 0.0008 -0.0020 -0.7834 0.0137 -0.2845 -0.0036 0.0815 0.0006 0.0106 -0.0037 -0.0009 0.0119 -0.0108 2. (1.98820) BD ( 1) C 1 - C 13 ( 50.51%) 0.7107* C 1 s( 24.65%)p 3.05( 75.28%)d 0.00( 0.06%) -0.0000 0.4964 -0.0085 0.0002 -0.6180 -0.0104 0.5658 -0.0046 -0.2251 -0.0029 -0.0203 0.0079 -0.0071 0.0017 -0.0100 ( 49.49%) 0.7035* C 13 s( 53.32%)p 0.87( 46.64%)d 0.00( 0.03%) -0.0000 0.7289 0.0448 0.0018 0.4973 -0.0131 -0.4349 -0.0025 0.1728 0.0007 -0.0148 0.0063 -0.0051 0.0028 -0.0074 3. (1.96314) BD ( 1) C 1 - H 15 ( 64.00%) 0.8000* C 1 s( 23.51%)p 3.25( 76.43%)d 0.00( 0.06%) 0.0003 -0.4848 -0.0068 0.0000 0.0934 0.0092 0.7204 -0.0015 0.4862 -0.0099 -0.0056 -0.0055 -0.0188 0.0122 -0.0004 ( 36.00%) 0.6000* H 15 s(100.00%) -1.0000 -0.0025 4. (1.95549) BD ( 1) C 1 - H 16 ( 64.23%) 0.8014* C 1 s( 23.07%)p 3.33( 76.88%)d 0.00( 0.06%) -0.0003 0.4802 0.0071 -0.0000 -0.1265 -0.0032 -0.2259 -0.0098 0.8376 -0.0045 0.0010 -0.0095 -0.0079 -0.0000 0.0205 ( 35.77%) 0.5981* H 16 s(100.00%) 1.0000 0.0031 5. (1.97504) BD ( 1) C 2 - C 3 ( 50.96%) 0.7139* C 2 s( 34.99%)p 1.86( 64.98%)d 0.00( 0.04%) -0.0002 0.5915 -0.0012 0.0008 0.5938 -0.0035 -0.5328 -0.0144 -0.1143 -0.0024 -0.0151 -0.0035 0.0027 0.0019 -0.0102 ( 49.04%) 0.7003* C 3 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) 0.0000 0.5924 -0.0062 0.0018 -0.6206 -0.0209 0.4986 -0.0105 0.1195 0.0008 -0.0159 -0.0042 0.0036 0.0018 -0.0109 6. (1.97569) BD ( 1) C 2 - C 7 ( 51.09%) 0.7148* C 2 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.03%) -0.0002 0.5930 -0.0011 0.0012 0.1304 -0.0115 0.7926 0.0092 0.0503 0.0030 0.0058 -0.0000 0.0025 -0.0140 -0.0105 ( 48.91%) 0.6994* C 7 s( 34.77%)p 1.87( 65.19%)d 0.00( 0.04%) -0.0000 0.5896 -0.0065 0.0020 -0.1753 -0.0218 -0.7865 -0.0054 -0.0456 0.0020 0.0053 -0.0001 0.0023 -0.0156 -0.0116 7. (1.66362) BD ( 2) C 2 - C 7 ( 50.92%) 0.7136* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0001 -0.0068 -0.0017 -0.0003 0.1266 -0.0026 -0.0786 0.0014 0.9886 -0.0066 0.0008 0.0106 0.0144 0.0020 0.0002 ( 49.08%) 0.7005* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0020 0.0002 -0.0001 0.1155 0.0003 -0.0817 0.0002 0.9897 -0.0032 -0.0028 0.0062 -0.0188 -0.0011 -0.0038 8. (1.97881) BD ( 1) C 3 - C 4 ( 50.38%) 0.7098* C 3 s( 35.60%)p 1.81( 64.36%)d 0.00( 0.04%) -0.0001 0.5966 -0.0101 -0.0000 0.7583 0.0244 0.2511 -0.0257 -0.0649 -0.0047 0.0118 -0.0023 -0.0006 0.0109 -0.0108 ( 49.62%) 0.7044* C 4 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) -0.0000 0.5924 -0.0086 0.0006 -0.7493 -0.0049 -0.2860 -0.0360 0.0635 -0.0029 0.0087 -0.0032 -0.0005 0.0139 -0.0112 9. (1.67060) BD ( 2) C 3 - C 4 ( 50.61%) 0.7114* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0024 0.0010 0.0005 0.1162 -0.0002 -0.0894 0.0004 0.9890 -0.0086 0.0006 0.0121 0.0146 0.0028 -0.0002 ( 49.39%) 0.7028* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0004 0.0003 -0.0000 0.1179 -0.0015 -0.0884 0.0009 0.9888 -0.0111 0.0022 -0.0193 0.0033 -0.0021 0.0046 10. (1.98227) BD ( 1) C 3 - H 12 ( 61.81%) 0.7862* C 3 s( 29.25%)p 2.42( 70.69%)d 0.00( 0.05%) 0.0003 -0.5407 -0.0129 0.0014 0.1571 -0.0116 0.8240 -0.0116 0.0548 0.0006 -0.0075 -0.0002 -0.0026 0.0180 0.0123 ( 38.19%) 0.6180* H 12 s(100.00%) -1.0000 -0.0018 11. (1.98085) BD ( 1) C 4 - C 5 ( 50.10%) 0.7078* C 4 s( 35.25%)p 1.84( 64.71%)d 0.00( 0.04%) -0.0000 0.5937 -0.0075 0.0007 0.1739 0.0350 0.7830 0.0100 0.0490 -0.0033 0.0042 -0.0000 0.0026 -0.0157 -0.0110 ( 49.90%) 0.7064* C 5 s( 35.05%)p 1.85( 64.91%)d 0.00( 0.04%) -0.0000 0.5919 -0.0079 0.0006 -0.1312 0.0284 -0.7925 -0.0221 -0.0505 -0.0053 0.0081 0.0001 0.0019 -0.0144 -0.0112 12. (1.98258) BD ( 1) C 4 - H 11 ( 62.06%) 0.7878* C 4 s( 29.61%)p 2.38( 70.34%)d 0.00( 0.05%) -0.0003 0.5440 0.0128 -0.0011 0.6265 -0.0111 -0.5435 0.0109 -0.1236 0.0023 -0.0189 -0.0045 0.0039 0.0024 -0.0115 ( 37.94%) 0.6159* H 11 s(100.00%) 1.0000 0.0014 13. (1.98114) BD ( 1) C 5 - C 6 ( 49.98%) 0.7070* C 5 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0001 0.5928 -0.0077 0.0007 -0.5914 0.0085 0.5326 0.0353 0.1160 0.0018 -0.0155 -0.0041 0.0030 0.0046 -0.0107 ( 50.02%) 0.7072* C 6 s( 35.24%)p 1.84( 64.72%)d 0.00( 0.04%) -0.0000 0.5936 -0.0079 0.0006 0.6188 0.0336 -0.5006 0.0143 -0.1112 -0.0028 -0.0160 -0.0036 0.0033 0.0006 -0.0106 14. (1.65880) BD ( 2) C 5 - C 6 ( 50.28%) 0.7091* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0008 0.0004 0.0001 0.1182 -0.0015 -0.0832 0.0009 0.9892 -0.0131 0.0019 -0.0194 0.0027 -0.0021 0.0044 ( 49.72%) 0.7051* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0005 0.0003 0.0001 0.1139 -0.0018 -0.0798 0.0011 0.9900 -0.0121 -0.0028 0.0058 -0.0188 -0.0008 -0.0038 15. (1.98286) BD ( 1) C 5 - H 10 ( 62.06%) 0.7878* C 5 s( 29.77%)p 2.36( 70.17%)d 0.00( 0.05%) -0.0003 0.5455 0.0124 -0.0010 0.7858 -0.0143 0.2813 -0.0049 -0.0698 0.0013 0.0122 -0.0033 -0.0010 0.0149 -0.0119 ( 37.94%) 0.6160* H 10 s(100.00%) 1.0000 0.0014 16. (1.97901) BD ( 1) C 6 - C 7 ( 49.65%) 0.7046* C 6 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) -0.0000 0.5923 -0.0082 0.0007 -0.7606 -0.0256 -0.2537 0.0253 0.0674 0.0052 0.0121 -0.0027 -0.0007 0.0113 -0.0113 ( 50.35%) 0.7096* C 7 s( 35.45%)p 1.82( 64.52%)d 0.00( 0.04%) -0.0001 0.5953 -0.0106 -0.0001 0.7480 0.0026 0.2830 0.0356 -0.0651 0.0023 0.0081 -0.0031 -0.0005 0.0139 -0.0106 17. (1.98261) BD ( 1) C 6 - H 9 ( 62.13%) 0.7882* C 6 s( 29.63%)p 2.37( 70.32%)d 0.00( 0.05%) -0.0003 0.5442 0.0128 -0.0010 0.1531 -0.0027 0.8229 -0.0155 0.0490 -0.0012 0.0068 0.0002 0.0024 -0.0182 -0.0120 ( 37.87%) 0.6154* H 9 s(100.00%) 1.0000 0.0014 18. (1.98072) BD ( 1) C 7 - H 8 ( 62.55%) 0.7909* C 7 s( 29.75%)p 2.36( 70.20%)d 0.00( 0.05%) 0.0003 -0.5452 -0.0133 0.0014 0.6284 -0.0175 -0.5415 0.0021 -0.1169 0.0024 0.0186 0.0042 -0.0035 -0.0032 0.0117 ( 37.45%) 0.6120* H 8 s(100.00%) -1.0000 -0.0023 19. (1.99670) BD ( 1) C 13 - N 14 ( 42.25%) 0.6500* C 13 s( 46.84%)p 1.13( 53.13%)d 0.00( 0.03%) 0.0001 -0.6823 0.0536 0.0041 0.5187 0.0459 -0.4780 -0.0393 0.1730 0.0155 0.0130 -0.0047 0.0044 -0.0012 0.0069 ( 57.75%) 0.7600* N 14 s( 46.49%)p 1.14( 53.16%)d 0.01( 0.35%) -0.0000 -0.6805 0.0419 -0.0004 -0.5365 -0.0094 0.4582 0.0089 -0.1833 -0.0031 0.0478 -0.0189 0.0164 -0.0067 0.0242 20. (1.98904) BD ( 2) C 13 - N 14 ( 45.25%) 0.6727* C 13 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0062 -0.0006 -0.0006 -0.2472 0.0058 0.0897 -0.0022 0.9643 -0.0150 -0.0054 -0.0162 0.0160 0.0028 -0.0104 ( 54.75%) 0.7399* N 14 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 -0.0022 -0.0003 0.0000 -0.2485 -0.0034 0.0909 0.0008 0.9623 0.0129 0.0140 0.0396 -0.0369 -0.0076 0.0255 21. (1.98609) BD ( 3) C 13 - N 14 ( 45.81%) 0.6768* C 13 s( 0.02%)p99.99( 99.92%)d 2.91( 0.06%) 0.0001 -0.0134 0.0058 -0.0001 0.6466 -0.0155 0.7559 -0.0174 0.0954 -0.0026 -0.0033 -0.0050 -0.0024 -0.0241 -0.0007 ( 54.19%) 0.7362* N 14 s( 0.01%)p 1.00( 99.61%)d 0.00( 0.38%) 0.0000 -0.0088 0.0016 0.0000 0.6338 0.0074 0.7655 0.0102 0.0914 0.0008 0.0095 0.0138 0.0084 0.0590 0.0025 22. (1.99910) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0001 -0.0000 -0.0003 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 23. (1.99899) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 0.0002 -0.0000 0.0001 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 24. (1.99902) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 25. (1.99910) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 26. (1.99910) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 27. (1.99911) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 28. (1.99902) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 0.0000 0.0002 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 29. (1.99942) CR ( 1) C 13 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 30. (1.99964) CR ( 1) N 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 -0.0000 -0.0004 0.0000 0.0003 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 31. (1.96859) LP ( 1) N 14 s( 53.58%)p 0.87( 46.36%)d 0.00( 0.06%) -0.0008 0.7316 0.0217 -0.0003 -0.4938 0.0202 0.4372 -0.0182 -0.1672 0.0066 0.0202 -0.0077 0.0069 -0.0026 0.0100 32. (0.00327) RY*( 1) C 1 s( 0.18%)p99.99( 92.28%)d43.03( 7.54%) -0.0000 0.0004 0.0414 -0.0064 0.0005 0.5106 -0.0083 -0.7887 -0.0121 -0.1997 -0.1685 -0.0480 -0.0398 0.2071 0.0161 33. (0.00090) RY*( 2) C 1 s( 0.68%)p84.70( 57.79%)d60.88( 41.53%) 0.0000 -0.0004 0.0778 -0.0278 -0.0004 0.1020 0.0058 -0.1110 0.0204 0.7448 -0.1028 0.2146 0.4427 0.1100 -0.3881 34. (0.00073) RY*( 3) C 1 s( 43.37%)p 0.63( 27.23%)d 0.68( 29.40%) 0.0000 0.0076 0.6584 0.0126 0.0010 0.4601 0.0141 0.2134 -0.0059 0.1215 -0.0725 -0.2207 -0.1192 -0.4724 0.0515 35. (0.00043) RY*( 4) C 1 s( 29.55%)p 0.33( 9.85%)d 2.05( 60.60%) 0.0000 -0.0018 0.5436 0.0002 0.0079 -0.2570 0.0044 -0.1369 0.0003 -0.1168 0.0971 0.7428 -0.1644 0.1042 0.0835 36. (0.00038) RY*( 5) C 1 s( 16.36%)p 3.07( 50.20%)d 2.04( 33.44%) 0.0000 -0.0079 0.4044 -0.0005 0.0025 -0.6074 0.0060 -0.3391 -0.0085 0.1339 -0.0025 -0.5652 -0.0158 0.1195 -0.0211 37. (0.00013) RY*( 6) C 1 s( 3.81%)p 4.18( 15.94%)d21.06( 80.25%) -0.0000 0.0052 0.1572 -0.1156 -0.0192 0.2781 -0.0046 0.2611 -0.0074 0.1158 0.4810 -0.1625 -0.2467 0.6943 -0.0420 38. (0.00004) RY*( 7) C 1 s( 3.88%)p 4.74( 18.40%)d20.01( 77.72%) 39. (0.00001) RY*( 8) C 1 s( 5.19%)p 3.98( 20.64%)d14.30( 74.17%) 40. (0.00001) RY*( 9) C 1 s( 96.86%)p 0.00( 0.42%)d 0.03( 2.72%) 41. (0.00000) RY*(10) C 1 s( 0.11%)p67.94( 7.48%)d99.99( 92.41%) 42. (0.00493) RY*( 1) C 2 s( 4.10%)p21.73( 89.13%)d 1.65( 6.76%) -0.0000 -0.0027 0.2025 0.0006 -0.0186 -0.8554 -0.0048 -0.3962 0.0006 0.0487 -0.1591 0.0250 0.0385 -0.1988 0.0267 43. (0.00423) RY*( 2) C 2 s( 0.03%)p99.99( 96.07%)d99.99( 3.91%) 0.0000 -0.0038 0.0155 0.0022 0.0031 0.3964 0.0157 -0.8796 0.0015 -0.1720 0.1622 0.0451 0.0065 -0.1032 -0.0061 44. (0.00223) RY*( 3) C 2 s( 1.86%)p48.10( 89.47%)d 4.66( 8.67%) 0.0000 -0.0003 0.1356 0.0144 0.0046 0.1413 -0.0003 -0.1258 0.0112 0.9267 -0.0053 -0.2427 -0.1448 -0.0367 0.0737 45. (0.00070) RY*( 4) C 2 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 0.0000 -0.0003 -0.0042 0.0053 0.0007 -0.0057 0.0007 -0.0098 0.0099 -0.0486 -0.1554 0.3024 -0.9150 -0.0154 -0.2105 46. (0.00035) RY*( 5) C 2 s( 91.83%)p 0.06( 5.68%)d 0.03( 2.50%) 0.0000 0.0026 0.9582 -0.0032 0.0061 0.1341 -0.0017 0.1363 -0.0000 -0.1421 0.1490 0.0244 -0.0235 -0.0239 0.0324 47. (0.00018) RY*( 6) C 2 s( 2.46%)p 1.37( 3.38%)d38.31( 94.16%) 0.0000 0.0000 0.1328 0.0834 -0.0040 0.0690 0.0210 -0.1664 0.0010 -0.0297 -0.6602 -0.0446 0.0841 0.7045 0.0184 48. (0.00012) RY*( 7) C 2 s( 0.06%)p99.99( 8.52%)d99.99( 91.42%) -0.0000 -0.0007 0.0243 -0.0038 -0.0003 0.0260 -0.0019 0.0043 -0.0121 0.2905 0.0518 0.8795 0.3086 0.0790 -0.1913 49. (0.00008) RY*( 8) C 2 s( 14.37%)p 0.43( 6.20%)d 5.53( 79.43%) 50. (0.00005) RY*( 9) C 2 s( 58.75%)p 0.02( 1.38%)d 0.68( 39.87%) 51. (0.00001) RY*(10) C 2 s( 26.58%)p 0.00( 0.02%)d 2.76( 73.40%) 52. (0.00481) RY*( 1) C 3 s( 0.04%)p99.99( 92.65%)d99.99( 7.31%) -0.0000 -0.0107 0.0159 0.0052 -0.0069 -0.2635 -0.0289 -0.9241 -0.0020 -0.0465 -0.0934 -0.0262 -0.0182 0.2501 0.0291 53. (0.00251) RY*( 2) C 3 s( 0.16%)p99.99( 97.08%)d17.60( 2.76%) -0.0000 -0.0117 0.0344 0.0158 -0.0289 0.9394 0.0073 -0.2580 0.0031 -0.1445 -0.1540 -0.0101 0.0225 -0.0529 0.0224 54. (0.00065) RY*( 3) C 3 s( 0.42%)p29.96( 12.53%)d99.99( 87.05%) 0.0000 0.0002 0.0621 0.0179 -0.0004 -0.0427 0.0021 0.0340 -0.0106 -0.3496 -0.1166 0.8724 -0.2112 0.0692 -0.2154 55. (0.00044) RY*( 4) C 3 s( 0.56%)p99.99( 77.52%)d39.31( 21.92%) 0.0000 0.0002 0.0713 0.0222 0.0018 -0.1165 0.0005 0.0815 0.0006 -0.8689 0.0031 -0.4017 -0.2298 -0.0515 0.0486 56. (0.00026) RY*( 5) C 3 s( 97.03%)p 0.01( 0.92%)d 0.02( 2.05%) 0.0000 0.0034 0.9784 0.1144 0.0089 -0.0389 0.0171 -0.0067 -0.0002 0.0850 -0.0195 -0.0075 0.0598 -0.1209 0.0433 57. (0.00009) RY*( 6) C 3 s( 2.53%)p 0.99( 2.52%)d37.50( 94.95%) 58. (0.00005) RY*( 7) C 3 s( 55.84%)p 0.01( 0.60%)d 0.78( 43.56%) 59. (0.00002) RY*( 8) C 3 s( 1.22%)p 5.34( 6.52%)d75.57( 92.26%) 60. (0.00000) RY*( 9) C 3 s( 0.79%)p11.84( 9.33%)d99.99( 89.88%) 61. (0.00001) RY*(10) C 3 s( 41.46%)p 0.01( 0.48%)d 1.40( 58.07%) 62. (0.00486) RY*( 1) C 4 s( 0.31%)p99.99( 92.41%)d23.14( 7.27%) -0.0000 -0.0131 0.0526 0.0144 0.0252 0.6948 -0.0199 -0.6481 -0.0047 -0.1424 0.2615 0.0339 -0.0312 -0.0393 0.0259 63. (0.00293) RY*( 2) C 4 s( 0.21%)p99.99( 98.32%)d 6.89( 1.47%) -0.0000 -0.0008 0.0458 0.0056 -0.0264 0.6701 -0.0302 0.7297 0.0007 -0.0065 0.0320 -0.0090 -0.0120 0.1158 0.0032 64. (0.00065) RY*( 3) C 4 s( 0.02%)p99.99( 7.71%)d99.99( 92.28%) 0.0000 0.0001 0.0134 0.0024 -0.0012 0.0333 0.0009 -0.0259 -0.0077 0.2743 -0.0242 -0.6666 -0.6768 -0.1360 0.0355 65. (0.00039) RY*( 4) C 4 s( 0.48%)p99.99( 80.54%)d39.29( 18.98%) 0.0000 0.0001 0.0686 0.0110 -0.0000 0.0985 0.0006 -0.0884 0.0074 0.8876 0.0445 -0.0587 0.4221 0.0347 0.0704 66. (0.00026) RY*( 5) C 4 s( 96.87%)p 0.01( 0.61%)d 0.03( 2.52%) 0.0000 0.0023 0.9794 0.0974 -0.0152 -0.0427 0.0128 -0.0122 0.0024 -0.0614 -0.1556 0.0091 -0.0046 -0.0287 -0.0036 67. (0.00010) RY*( 6) C 4 s( 0.22%)p 6.94( 1.55%)d99.99( 98.22%) 0.0000 0.0010 0.0465 0.0085 0.0170 -0.0869 0.0203 -0.0851 -0.0002 -0.0055 0.1490 -0.0942 -0.1077 0.9688 0.0326 68. (0.00005) RY*( 7) C 4 s( 51.81%)p 0.01( 0.36%)d 0.92( 47.84%) 69. (0.00001) RY*( 8) C 4 s( 6.56%)p 1.10( 7.24%)d13.15( 86.20%) 70. (0.00000) RY*( 9) C 4 s( 1.36%)p 8.16( 11.06%)d64.63( 87.58%) 71. (0.00001) RY*(10) C 4 s( 42.19%)p 0.01( 0.33%)d 1.36( 57.48%) 72. (0.00473) RY*( 1) C 5 s( 0.46%)p99.99( 91.83%)d16.70( 7.70%) 0.0000 -0.0128 0.0645 0.0170 0.0295 0.9012 0.0109 0.3139 -0.0027 -0.0820 -0.1723 0.0165 0.0333 -0.2119 0.0327 73. (0.00271) RY*( 2) C 5 s( 0.00%)p 1.00( 98.50%)d 0.02( 1.50%) 0.0000 0.0002 0.0021 -0.0002 -0.0133 0.3155 0.0378 -0.9332 0.0045 -0.1141 -0.0913 -0.0185 0.0093 0.0789 0.0035 74. (0.00060) RY*( 3) C 5 s( 0.00%)p 1.00( 0.97%)d99.99( 99.03%) 0.0000 -0.0001 -0.0003 0.0014 0.0010 -0.0096 -0.0004 0.0022 0.0088 -0.0976 -0.1352 0.3417 -0.9004 -0.0371 -0.2079 75. (0.00044) RY*( 4) C 5 s( 0.00%)p 1.00( 88.89%)d 0.12( 11.11%) 0.0000 0.0000 0.0014 0.0006 0.0008 0.1117 -0.0006 -0.0776 0.0077 0.9329 0.0018 -0.2580 -0.2037 -0.0506 0.0225 76. (0.00022) RY*( 5) C 5 s( 96.31%)p 0.00( 0.06%)d 0.04( 3.63%) -0.0000 0.0028 0.9755 0.1068 -0.0188 -0.0150 -0.0073 -0.0009 0.0013 0.0011 0.1067 0.0012 -0.0300 0.1507 0.0354 77. (0.00010) RY*( 6) C 5 s( 0.02%)p73.91( 1.54%)d99.99( 98.44%) 0.0000 0.0001 0.0134 -0.0054 -0.0088 0.0362 0.0250 -0.1144 0.0031 -0.0175 0.7608 0.1366 -0.0310 -0.6210 -0.0197 78. (0.00005) RY*( 7) C 5 s( 54.49%)p 0.00( 0.19%)d 0.83( 45.33%) 79. (0.00001) RY*( 8) C 5 s( 5.47%)p 1.45( 7.96%)d15.82( 86.57%) 80. (0.00000) RY*( 9) C 5 s( 0.46%)p21.83( 10.08%)d99.99( 89.45%) 81. (0.00001) RY*(10) C 5 s( 42.82%)p 0.00( 0.11%)d 1.33( 57.07%) 82. (0.00496) RY*( 1) C 6 s( 0.41%)p99.99( 92.44%)d17.37( 7.15%) 0.0000 -0.0133 0.0604 0.0171 0.0073 0.1487 0.0315 0.9476 0.0016 0.0573 -0.0960 -0.0290 -0.0134 0.2453 0.0328 83. (0.00291) RY*( 2) C 6 s( 0.13%)p99.99( 98.43%)d11.35( 1.45%) 0.0000 -0.0007 0.0357 0.0015 -0.0390 0.9720 0.0074 -0.1511 0.0056 -0.1228 0.1061 -0.0090 -0.0159 0.0534 0.0051 84. (0.00062) RY*( 3) C 6 s( 0.09%)p 1.12( 0.10%)d99.99( 99.80%) -0.0000 -0.0001 0.0261 0.0158 0.0018 -0.0104 -0.0014 -0.0004 0.0099 0.0288 0.1035 -0.9498 0.1725 -0.0973 0.2144 85. (0.00039) RY*( 4) C 6 s( 0.11%)p99.99( 88.25%)d99.99( 11.64%) -0.0000 0.0000 0.0321 0.0089 0.0011 0.1039 -0.0010 -0.0719 0.0051 0.9309 -0.0203 -0.0402 -0.3337 -0.0364 -0.0411 86. (0.00025) RY*( 5) C 6 s( 97.08%)p 0.00( 0.25%)d 0.03( 2.67%) -0.0000 0.0025 0.9810 0.0915 -0.0044 -0.0319 -0.0198 -0.0158 -0.0018 -0.0289 -0.0098 0.0465 0.0220 -0.1549 -0.0012 87. (0.00010) RY*( 6) C 6 s( 0.38%)p 4.04( 1.52%)d99.99( 98.10%) -0.0000 0.0010 0.0614 0.0021 0.0256 -0.1195 -0.0054 0.0157 -0.0034 0.0019 0.9157 0.0474 -0.1312 0.3503 0.0184 88. (0.00005) RY*( 7) C 6 s( 50.95%)p 0.01( 0.37%)d 0.96( 48.68%) 89. (0.00001) RY*( 8) C 6 s( 6.63%)p 1.08( 7.17%)d13.01( 86.20%) 90. (0.00000) RY*( 9) C 6 s( 0.40%)p28.88( 11.45%)d99.99( 88.16%) 91. (0.00001) RY*(10) C 6 s( 43.86%)p 0.00( 0.16%)d 1.28( 55.98%) 92. (0.00448) RY*( 1) C 7 s( 0.01%)p99.99( 92.42%)d99.99( 7.57%) -0.0000 0.0106 -0.0034 -0.0047 0.0262 0.7129 -0.0158 -0.6249 -0.0050 -0.1566 -0.2655 -0.0327 0.0292 0.0499 -0.0279 93. (0.00240) RY*( 2) C 7 s( 0.10%)p99.99( 97.26%)d25.20( 2.63%) -0.0000 -0.0111 0.0289 0.0093 -0.0153 0.6402 -0.0255 0.7482 -0.0007 -0.0455 -0.0457 0.0189 0.0214 -0.1526 0.0114 94. (0.00068) RY*( 3) C 7 s( 0.76%)p32.23( 24.43%)d98.72( 74.81%) -0.0000 0.0003 0.0814 0.0308 0.0022 -0.0756 -0.0005 0.0256 0.0090 -0.4877 0.0629 0.4748 0.7115 0.1116 0.0066 95. (0.00041) RY*( 4) C 7 s( 1.02%)p63.45( 65.03%)d33.13( 33.95%) -0.0000 0.0006 0.0980 0.0252 0.0013 -0.1193 0.0012 0.0475 -0.0030 -0.7961 0.0460 -0.5212 -0.2119 -0.1115 0.0916 96. (0.00027) RY*( 5) C 7 s( 95.75%)p 0.02( 1.71%)d 0.03( 2.54%) -0.0000 0.0036 0.9716 0.1163 0.0179 -0.0310 -0.0069 -0.0310 -0.0036 0.1218 -0.1210 0.0321 -0.0316 -0.0907 0.0214 97. (0.00009) RY*( 6) C 7 s( 2.94%)p 0.80( 2.36%)d32.17( 94.70%) 98. (0.00004) RY*( 7) C 7 s( 62.58%)p 0.01( 0.36%)d 0.59( 37.06%) 99. (0.00002) RY*( 8) C 7 s( 1.33%)p 5.21( 6.94%)d68.93( 91.73%) 100. (0.00001) RY*( 9) C 7 s( 2.59%)p 3.54( 9.19%)d34.02( 88.22%) 101. (0.00001) RY*(10) C 7 s( 32.94%)p 0.01( 0.45%)d 2.02( 66.62%) 102. (0.00116) RY*( 1) H 8 s(100.00%) -0.0023 1.0000 103. (0.00083) RY*( 1) H 9 s(100.00%) -0.0014 1.0000 104. (0.00081) RY*( 1) H 10 s(100.00%) -0.0014 1.0000 105. (0.00084) RY*( 1) H 11 s(100.00%) -0.0014 1.0000 106. (0.00104) RY*( 1) H 12 s(100.00%) -0.0018 1.0000 107. (0.01988) RY*( 1) C 13 s( 21.40%)p 3.65( 78.06%)d 0.03( 0.54%) 0.0000 0.0425 0.4567 -0.0602 -0.0495 0.6248 0.0423 -0.5789 -0.0177 0.2247 -0.0587 0.0236 -0.0192 0.0092 -0.0299 108. (0.00262) RY*( 2) C 13 s( 5.70%)p14.34( 81.73%)d 2.21( 12.57%) -0.0000 -0.0122 0.2308 0.0598 -0.0319 -0.6920 -0.0066 -0.4141 0.0084 0.4073 -0.0032 0.0790 -0.1656 -0.2707 0.1369 109. (0.00204) RY*( 3) C 13 s( 0.12%)p99.99( 77.02%)d99.99( 22.85%) -0.0000 -0.0031 0.0336 -0.0099 -0.0092 -0.1850 -0.0149 -0.4543 -0.0228 -0.7272 -0.1242 -0.2616 0.2467 -0.2201 -0.1882 110. (0.00100) RY*( 4) C 13 s( 74.54%)p 0.26( 19.29%)d 0.08( 6.17%) 0.0000 -0.0111 0.8058 0.3097 -0.0260 -0.1424 0.0291 0.3754 -0.0128 -0.1732 0.0818 -0.0485 0.1294 0.1894 -0.0070 111. (0.00011) RY*( 5) C 13 s( 16.39%)p 0.61( 9.94%)d 4.50( 73.67%) 0.0000 0.0162 -0.0385 0.4027 -0.0070 0.2422 -0.0086 0.1787 -0.0001 0.0934 0.2694 -0.1085 0.1110 -0.8000 -0.0035 112. (0.00006) RY*( 6) C 13 s( 34.98%)p 0.26( 9.20%)d 1.60( 55.81%) 113. (0.00002) RY*( 7) C 13 s( 39.94%)p 0.01( 0.48%)d 1.49( 59.58%) 114. (0.00001) RY*( 8) C 13 s( 0.75%)p12.90( 9.65%)d99.99( 89.61%) 115. (0.00000) RY*( 9) C 13 s( 3.47%)p 2.92( 10.13%)d24.89( 86.40%) 116. (0.00001) RY*(10) C 13 s( 2.51%)p 1.95( 4.88%)d36.95( 92.62%) 117. (0.00243) RY*( 1) N 14 s( 72.90%)p 0.36( 26.21%)d 0.01( 0.89%) 0.0000 0.0279 0.8531 0.0220 0.0279 -0.3256 -0.0266 0.3673 0.0103 -0.1399 0.0745 -0.0289 0.0236 -0.0212 0.0386 118. (0.00014) RY*( 2) N 14 s( 23.95%)p 2.34( 56.12%)d 0.83( 19.94%) -0.0000 -0.0256 0.4789 -0.0972 0.0017 0.6294 -0.0007 -0.3796 0.0006 0.1446 -0.3625 0.1353 -0.1327 0.0102 -0.1786 119. (0.00004) RY*( 3) N 14 s( 1.23%)p76.75( 94.14%)d 3.78( 4.63%) 120. (0.00002) RY*( 4) N 14 s( 0.50%)p99.99( 94.90%)d 9.21( 4.60%) 121. (0.00000) RY*( 5) N 14 s( 98.75%)p 0.01( 1.07%)d 0.00( 0.18%) 122. (0.00001) RY*( 6) N 14 s( 1.66%)p 8.72( 14.48%)d50.51( 83.86%) 123. (0.00000) RY*( 7) N 14 s( 0.29%)p17.74( 5.14%)d99.99( 94.57%) 124. (0.00000) RY*( 8) N 14 s( 0.15%)p11.65( 1.77%)d99.99( 98.07%) 125. (0.00000) RY*( 9) N 14 s( 0.02%)p99.99( 3.38%)d99.99( 96.60%) 126. (0.00000) RY*(10) N 14 s( 0.49%)p 8.31( 4.03%)d99.99( 95.48%) 127. (0.00120) RY*( 1) H 15 s(100.00%) -0.0025 1.0000 128. (0.00126) RY*( 1) H 16 s(100.00%) -0.0031 1.0000 129. (0.02570) BD*( 1) C 1 - C 2 ( 48.52%) 0.6966* C 1 s( 28.78%)p 2.47( 71.19%)d 0.00( 0.04%) 0.0000 -0.5364 0.0095 0.0000 -0.7699 -0.0013 -0.3298 0.0013 0.1021 -0.0006 -0.0133 0.0042 0.0029 -0.0086 0.0088 ( 51.48%) -0.7175* C 2 s( 29.81%)p 2.35( 70.15%)d 0.00( 0.04%) -0.0001 -0.5460 -0.0008 0.0020 0.7834 -0.0137 0.2845 0.0036 -0.0815 -0.0006 -0.0106 0.0037 0.0009 -0.0119 0.0108 130. (0.02172) BD*( 1) C 1 - C 13 ( 49.49%) 0.7035* C 1 s( 24.65%)p 3.05( 75.28%)d 0.00( 0.06%) 0.0000 -0.4964 0.0085 -0.0002 0.6180 0.0104 -0.5658 0.0046 0.2251 0.0029 0.0203 -0.0079 0.0071 -0.0017 0.0100 ( 50.51%) -0.7107* C 13 s( 53.32%)p 0.87( 46.64%)d 0.00( 0.03%) 0.0000 -0.7289 -0.0448 -0.0018 -0.4973 0.0131 0.4349 0.0025 -0.1728 -0.0007 0.0148 -0.0063 0.0051 -0.0028 0.0074 131. (0.01301) BD*( 1) C 1 - H 15 ( 36.00%) 0.6000* C 1 s( 23.51%)p 3.25( 76.43%)d 0.00( 0.06%) -0.0003 0.4848 0.0068 -0.0000 -0.0934 -0.0092 -0.7204 0.0015 -0.4862 0.0099 0.0056 0.0055 0.0188 -0.0122 0.0004 ( 64.00%) -0.8000* H 15 s(100.00%) 1.0000 0.0025 132. (0.01699) BD*( 1) C 1 - H 16 ( 35.77%) 0.5981* C 1 s( 23.07%)p 3.33( 76.88%)d 0.00( 0.06%) 0.0003 -0.4802 -0.0071 0.0000 0.1265 0.0032 0.2259 0.0098 -0.8376 0.0045 -0.0010 0.0095 0.0079 0.0000 -0.0205 ( 64.23%) -0.8014* H 16 s(100.00%) -1.0000 -0.0031 133. (0.02148) BD*( 1) C 2 - C 3 ( 49.04%) 0.7003* C 2 s( 34.99%)p 1.86( 64.98%)d 0.00( 0.04%) 0.0002 -0.5915 0.0012 -0.0008 -0.5938 0.0035 0.5328 0.0144 0.1143 0.0024 0.0151 0.0035 -0.0027 -0.0019 0.0102 ( 50.96%) -0.7139* C 3 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) -0.0000 -0.5924 0.0062 -0.0018 0.6206 0.0209 -0.4986 0.0105 -0.1195 -0.0008 0.0159 0.0042 -0.0036 -0.0018 0.0109 134. (0.02247) BD*( 1) C 2 - C 7 ( 48.91%) 0.6994* C 2 s( 35.16%)p 1.84( 64.80%)d 0.00( 0.03%) 0.0002 -0.5930 0.0011 -0.0012 -0.1304 0.0115 -0.7926 -0.0092 -0.0503 -0.0030 -0.0058 0.0000 -0.0025 0.0140 0.0105 ( 51.09%) -0.7148* C 7 s( 34.77%)p 1.87( 65.19%)d 0.00( 0.04%) 0.0000 -0.5896 0.0065 -0.0020 0.1753 0.0218 0.7865 0.0054 0.0456 -0.0020 -0.0053 0.0001 -0.0023 0.0156 0.0116 135. (0.35063) BD*( 2) C 2 - C 7 ( 49.08%) 0.7005* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0001 0.0068 0.0017 0.0003 -0.1266 0.0026 0.0786 -0.0014 -0.9886 0.0066 -0.0008 -0.0106 -0.0144 -0.0020 -0.0002 ( 50.92%) -0.7136* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0020 -0.0002 0.0001 -0.1155 -0.0003 0.0817 -0.0002 -0.9897 0.0032 0.0028 -0.0062 0.0188 0.0011 0.0038 136. (0.01451) BD*( 1) C 3 - C 4 ( 49.62%) 0.7044* C 3 s( 35.60%)p 1.81( 64.36%)d 0.00( 0.04%) 0.0001 -0.5966 0.0101 0.0000 -0.7583 -0.0244 -0.2511 0.0257 0.0649 0.0047 -0.0118 0.0023 0.0006 -0.0109 0.0108 ( 50.38%) -0.7098* C 4 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) 0.0000 -0.5924 0.0086 -0.0006 0.7493 0.0049 0.2860 0.0360 -0.0635 0.0029 -0.0087 0.0032 0.0005 -0.0139 0.0112 137. (0.32916) BD*( 2) C 3 - C 4 ( 49.39%) 0.7028* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0024 -0.0010 -0.0005 -0.1162 0.0002 0.0894 -0.0004 -0.9890 0.0086 -0.0006 -0.0121 -0.0146 -0.0028 0.0002 ( 50.61%) -0.7114* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0004 -0.0003 0.0000 -0.1179 0.0015 0.0884 -0.0009 -0.9888 0.0111 -0.0022 0.0193 -0.0033 0.0021 -0.0046 138. (0.01282) BD*( 1) C 3 - H 12 ( 38.19%) 0.6180* C 3 s( 29.25%)p 2.42( 70.69%)d 0.00( 0.05%) -0.0003 0.5407 0.0129 -0.0014 -0.1571 0.0116 -0.8240 0.0116 -0.0548 -0.0006 0.0075 0.0002 0.0026 -0.0180 -0.0123 ( 61.81%) -0.7862* H 12 s(100.00%) 1.0000 0.0018 139. (0.01554) BD*( 1) C 4 - C 5 ( 49.90%) 0.7064* C 4 s( 35.25%)p 1.84( 64.71%)d 0.00( 0.04%) 0.0000 -0.5937 0.0075 -0.0007 -0.1739 -0.0350 -0.7830 -0.0100 -0.0490 0.0033 -0.0042 0.0000 -0.0026 0.0157 0.0110 ( 50.10%) -0.7078* C 5 s( 35.05%)p 1.85( 64.91%)d 0.00( 0.04%) 0.0000 -0.5919 0.0079 -0.0006 0.1312 -0.0284 0.7925 0.0221 0.0505 0.0053 -0.0081 -0.0001 -0.0019 0.0144 0.0112 140. (0.01184) BD*( 1) C 4 - H 11 ( 37.94%) 0.6159* C 4 s( 29.61%)p 2.38( 70.34%)d 0.00( 0.05%) 0.0003 -0.5440 -0.0128 0.0011 -0.6265 0.0111 0.5435 -0.0109 0.1236 -0.0023 0.0189 0.0045 -0.0039 -0.0024 0.0115 ( 62.06%) -0.7878* H 11 s(100.00%) -1.0000 -0.0014 141. (0.01554) BD*( 1) C 5 - C 6 ( 50.02%) 0.7072* C 5 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0001 0.5928 -0.0077 0.0007 -0.5914 0.0085 0.5326 0.0353 0.1160 0.0018 -0.0155 -0.0041 0.0030 0.0046 -0.0107 ( 49.98%) -0.7070* C 6 s( 35.24%)p 1.84( 64.72%)d 0.00( 0.04%) -0.0000 0.5936 -0.0079 0.0006 0.6188 0.0336 -0.5006 0.0143 -0.1112 -0.0028 -0.0160 -0.0036 0.0033 0.0006 -0.0106 142. (0.32476) BD*( 2) C 5 - C 6 ( 49.72%) 0.7051* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0008 -0.0004 -0.0001 -0.1182 0.0015 0.0832 -0.0009 -0.9892 0.0131 -0.0019 0.0194 -0.0027 0.0021 -0.0044 ( 50.28%) -0.7091* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0005 -0.0003 -0.0001 -0.1139 0.0018 0.0798 -0.0011 -0.9900 0.0121 0.0028 -0.0058 0.0188 0.0008 0.0038 143. (0.01210) BD*( 1) C 5 - H 10 ( 37.94%) 0.6160* C 5 s( 29.77%)p 2.36( 70.17%)d 0.00( 0.05%) 0.0003 -0.5455 -0.0124 0.0010 -0.7858 0.0143 -0.2813 0.0049 0.0698 -0.0013 -0.0122 0.0033 0.0010 -0.0149 0.0119 ( 62.06%) -0.7878* H 10 s(100.00%) -1.0000 -0.0014 144. (0.01463) BD*( 1) C 6 - C 7 ( 50.35%) 0.7096* C 6 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) -0.0000 0.5923 -0.0082 0.0007 -0.7606 -0.0256 -0.2537 0.0253 0.0674 0.0052 0.0121 -0.0027 -0.0007 0.0113 -0.0113 ( 49.65%) -0.7046* C 7 s( 35.45%)p 1.82( 64.52%)d 0.00( 0.04%) -0.0001 0.5953 -0.0106 -0.0001 0.7480 0.0026 0.2830 0.0356 -0.0651 0.0023 0.0081 -0.0031 -0.0005 0.0139 -0.0106 145. (0.01184) BD*( 1) C 6 - H 9 ( 37.87%) 0.6154* C 6 s( 29.63%)p 2.37( 70.32%)d 0.00( 0.05%) 0.0003 -0.5442 -0.0128 0.0010 -0.1531 0.0027 -0.8229 0.0155 -0.0490 0.0012 -0.0068 -0.0002 -0.0024 0.0182 0.0120 ( 62.13%) -0.7882* H 9 s(100.00%) -1.0000 -0.0014 146. (0.01347) BD*( 1) C 7 - H 8 ( 37.45%) 0.6120* C 7 s( 29.75%)p 2.36( 70.20%)d 0.00( 0.05%) -0.0003 0.5452 0.0133 -0.0014 -0.6284 0.0175 0.5415 -0.0021 0.1169 -0.0024 -0.0186 -0.0042 0.0035 0.0032 -0.0117 ( 62.55%) -0.7909* H 8 s(100.00%) 1.0000 0.0023 147. (0.01013) BD*( 1) C 13 - N 14 ( 57.75%) 0.7600* C 13 s( 46.84%)p 1.13( 53.13%)d 0.00( 0.03%) 0.0001 -0.6823 0.0536 0.0041 0.5187 0.0459 -0.4780 -0.0393 0.1730 0.0155 0.0130 -0.0047 0.0044 -0.0012 0.0069 ( 42.25%) -0.6500* N 14 s( 46.49%)p 1.14( 53.16%)d 0.01( 0.35%) -0.0000 -0.6805 0.0419 -0.0004 -0.5365 -0.0094 0.4582 0.0089 -0.1833 -0.0031 0.0478 -0.0189 0.0164 -0.0067 0.0242 148. (0.03283) BD*( 2) C 13 - N 14 ( 54.75%) 0.7399* C 13 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0062 -0.0006 -0.0006 -0.2472 0.0058 0.0897 -0.0022 0.9643 -0.0150 -0.0054 -0.0162 0.0160 0.0028 -0.0104 ( 45.25%) -0.6727* N 14 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 -0.0022 -0.0003 0.0000 -0.2485 -0.0034 0.0909 0.0008 0.9623 0.0129 0.0140 0.0396 -0.0369 -0.0076 0.0255 149. (0.02752) BD*( 3) C 13 - N 14 ( 54.19%) 0.7362* C 13 s( 0.02%)p99.99( 99.92%)d 2.91( 0.06%) 0.0001 -0.0134 0.0058 -0.0001 0.6466 -0.0155 0.7559 -0.0174 0.0954 -0.0026 -0.0033 -0.0050 -0.0024 -0.0241 -0.0007 ( 45.81%) -0.6768* N 14 s( 0.01%)p 1.00( 99.61%)d 0.00( 0.38%) 0.0000 -0.0088 0.0016 0.0000 0.6338 0.0074 0.7655 0.0102 0.0914 0.0008 0.0095 0.0138 0.0084 0.0590 0.0025 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 96.4 21.4 96.9 23.1 1.7 84.3 200.5 1.1 5. BD ( 1) C 2 - C 3 98.3 319.8 98.3 317.2 2.6 81.5 142.7 2.9 6. BD ( 1) C 2 - C 7 86.6 78.8 86.2 81.6 2.8 93.1 256.0 2.8 7. BD ( 2) C 2 - C 7 86.6 78.8 171.5 148.1 90.4 8.2 324.8 90.1 8. BD ( 1) C 3 - C 4 94.6 19.6 94.9 16.1 3.5 85.8 203.1 3.5 9. BD ( 2) C 3 - C 4 94.6 19.6 171.5 142.5 90.1 8.5 323.1 90.1 11. BD ( 1) C 4 - C 5 86.5 79.0 86.8 75.2 3.8 93.9 262.8 3.8 13. BD ( 1) C 5 - C 6 81.9 139.6 81.8 135.7 3.8 98.0 323.3 3.7 14. BD ( 2) C 5 - C 6 81.9 139.6 171.7 144.8 89.8 172.0 144.9 89.8 16. BD ( 1) C 6 - C 7 85.3 199.6 84.9 196.2 3.4 94.4 23.0 3.4 19. BD ( 1) C 13 - N 14 104.2 138.4 -- -- -- 75.5 319.5 1.1 20. BD ( 2) C 13 - N 14 104.2 138.4 164.9 340.1 89.9 164.6 340.0 89.8 21. BD ( 3) C 13 - N 14 104.2 138.4 95.5 229.5 89.7 95.2 230.4 89.3 31. LP ( 1) N 14 -- -- 104.2 138.5 -- -- -- -- 135. BD*( 2) C 2 - C 7 86.6 78.8 171.5 148.1 90.4 8.2 324.8 90.1 137. BD*( 2) C 3 - C 4 94.6 19.6 171.5 142.5 90.1 8.5 323.1 90.1 142. BD*( 2) C 5 - C 6 81.9 139.6 171.7 144.8 89.8 172.0 144.9 89.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 52. RY*( 1) C 3 1.37 1.90 0.046 1. BD ( 1) C 1 - C 2 / 92. RY*( 1) C 7 1.04 1.91 0.040 1. BD ( 1) C 1 - C 2 /108. RY*( 2) C 13 1.11 1.54 0.037 1. BD ( 1) C 1 - C 2 /130. BD*( 1) C 1 - C 13 1.17 1.07 0.032 1. BD ( 1) C 1 - C 2 /131. BD*( 1) C 1 - H 15 0.74 1.05 0.025 1. BD ( 1) C 1 - C 2 /132. BD*( 1) C 1 - H 16 0.82 1.05 0.026 1. BD ( 1) C 1 - C 2 /133. BD*( 1) C 2 - C 3 1.43 1.21 0.037 1. BD ( 1) C 1 - C 2 /134. BD*( 1) C 2 - C 7 1.78 1.21 0.042 1. BD ( 1) C 1 - C 2 /136. BD*( 1) C 3 - C 4 2.13 1.21 0.046 1. BD ( 1) C 1 - C 2 /144. BD*( 1) C 6 - C 7 2.04 1.22 0.045 1. BD ( 1) C 1 - C 2 /147. BD*( 1) C 13 - N 14 3.65 1.53 0.067 1. BD ( 1) C 1 - C 2 /149. BD*( 3) C 13 - N 14 2.90 0.74 0.041 2. BD ( 1) C 1 - C 13 / 43. RY*( 2) C 2 0.98 1.72 0.037 2. BD ( 1) C 1 - C 13 /117. RY*( 1) N 14 2.98 2.42 0.076 2. BD ( 1) C 1 - C 13 /129. BD*( 1) C 1 - C 2 0.88 1.10 0.028 2. BD ( 1) C 1 - C 13 /131. BD*( 1) C 1 - H 15 0.51 1.13 0.022 2. BD ( 1) C 1 - C 13 /133. BD*( 1) C 2 - C 3 2.02 1.28 0.046 2. BD ( 1) C 1 - C 13 /147. BD*( 1) C 13 - N 14 4.47 1.61 0.076 3. BD ( 1) C 1 - H 15 / 43. RY*( 2) C 2 0.63 1.54 0.028 3. BD ( 1) C 1 - H 15 /109. RY*( 3) C 13 1.14 1.54 0.038 3. BD ( 1) C 1 - H 15 /129. BD*( 1) C 1 - C 2 0.61 0.92 0.021 3. BD ( 1) C 1 - H 15 /130. BD*( 1) C 1 - C 13 0.72 0.97 0.024 3. BD ( 1) C 1 - H 15 /134. BD*( 1) C 2 - C 7 3.16 1.10 0.053 3. BD ( 1) C 1 - H 15 /135. BD*( 2) C 2 - C 7 0.97 0.56 0.023 3. BD ( 1) C 1 - H 15 /147. BD*( 1) C 13 - N 14 3.66 1.43 0.065 3. BD ( 1) C 1 - H 15 /148. BD*( 2) C 13 - N 14 2.57 0.63 0.036 3. BD ( 1) C 1 - H 15 /149. BD*( 3) C 13 - N 14 3.71 0.63 0.043 4. BD ( 1) C 1 - H 16 / 44. RY*( 3) C 2 1.13 1.32 0.035 4. BD ( 1) C 1 - H 16 /108. RY*( 2) C 13 0.60 1.44 0.026 4. BD ( 1) C 1 - H 16 /109. RY*( 3) C 13 0.57 1.53 0.027 4. BD ( 1) C 1 - H 16 /129. BD*( 1) C 1 - C 2 0.67 0.91 0.022 4. BD ( 1) C 1 - H 16 /130. BD*( 1) C 1 - C 13 0.57 0.96 0.021 4. BD ( 1) C 1 - H 16 /134. BD*( 1) C 2 - C 7 0.55 1.10 0.022 4. BD ( 1) C 1 - H 16 /135. BD*( 2) C 2 - C 7 3.85 0.56 0.045 4. BD ( 1) C 1 - H 16 /147. BD*( 1) C 13 - N 14 3.31 1.42 0.062 4. BD ( 1) C 1 - H 16 /148. BD*( 2) C 13 - N 14 6.65 0.63 0.058 5. BD ( 1) C 2 - C 3 / 32. RY*( 1) C 1 0.89 1.50 0.033 5. BD ( 1) C 2 - C 3 / 62. RY*( 1) C 4 0.85 1.96 0.037 5. BD ( 1) C 2 - C 3 / 63. RY*( 2) C 4 1.48 1.40 0.041 5. BD ( 1) C 2 - C 3 / 93. RY*( 2) C 7 0.75 1.49 0.030 5. BD ( 1) C 2 - C 3 /129. BD*( 1) C 1 - C 2 1.55 1.08 0.037 5. BD ( 1) C 2 - C 3 /130. BD*( 1) C 1 - C 13 1.10 1.13 0.032 5. BD ( 1) C 2 - C 3 /134. BD*( 1) C 2 - C 7 3.71 1.27 0.061 5. BD ( 1) C 2 - C 3 /136. BD*( 1) C 3 - C 4 2.64 1.28 0.052 5. BD ( 1) C 2 - C 3 /138. BD*( 1) C 3 - H 12 1.13 1.16 0.032 5. BD ( 1) C 2 - C 3 /140. BD*( 1) C 4 - H 11 2.07 1.17 0.044 5. BD ( 1) C 2 - C 3 /146. BD*( 1) C 7 - H 8 2.20 1.17 0.045 6. BD ( 1) C 2 - C 7 / 32. RY*( 1) C 1 0.78 1.50 0.031 6. BD ( 1) C 2 - C 7 / 52. RY*( 1) C 3 0.53 1.97 0.029 6. BD ( 1) C 2 - C 7 / 53. RY*( 2) C 3 0.59 1.46 0.026 6. BD ( 1) C 2 - C 7 / 82. RY*( 1) C 6 0.85 1.96 0.037 6. BD ( 1) C 2 - C 7 / 83. RY*( 2) C 6 1.46 1.41 0.041 6. BD ( 1) C 2 - C 7 /129. BD*( 1) C 1 - C 2 1.60 1.08 0.037 6. BD ( 1) C 2 - C 7 /131. BD*( 1) C 1 - H 15 0.60 1.12 0.023 6. BD ( 1) C 2 - C 7 /133. BD*( 1) C 2 - C 3 3.84 1.27 0.062 6. BD ( 1) C 2 - C 7 /138. BD*( 1) C 3 - H 12 2.19 1.16 0.045 6. BD ( 1) C 2 - C 7 /144. BD*( 1) C 6 - C 7 2.72 1.28 0.053 6. BD ( 1) C 2 - C 7 /145. BD*( 1) C 6 - H 9 2.03 1.17 0.044 6. BD ( 1) C 2 - C 7 /146. BD*( 1) C 7 - H 8 1.21 1.17 0.034 7. BD ( 2) C 2 - C 7 / 54. RY*( 3) C 3 0.78 2.02 0.039 7. BD ( 2) C 2 - C 7 / 85. RY*( 4) C 6 1.23 0.98 0.034 7. BD ( 2) C 2 - C 7 /131. BD*( 1) C 1 - H 15 1.09 0.67 0.026 7. BD ( 2) C 2 - C 7 /132. BD*( 1) C 1 - H 16 2.67 0.67 0.041 7. BD ( 2) C 2 - C 7 /137. BD*( 2) C 3 - C 4 20.05 0.28 0.067 7. BD ( 2) C 2 - C 7 /142. BD*( 2) C 5 - C 6 20.05 0.29 0.068 8. BD ( 1) C 3 - C 4 / 42. RY*( 1) C 2 1.17 1.98 0.043 8. BD ( 1) C 3 - C 4 / 43. RY*( 2) C 2 1.41 1.71 0.044 8. BD ( 1) C 3 - C 4 / 72. RY*( 1) C 5 0.70 1.97 0.033 8. BD ( 1) C 3 - C 4 / 73. RY*( 2) C 5 1.38 1.40 0.039 8. BD ( 1) C 3 - C 4 /129. BD*( 1) C 1 - C 2 3.56 1.08 0.055 8. BD ( 1) C 3 - C 4 /133. BD*( 1) C 2 - C 3 3.15 1.27 0.056 8. BD ( 1) C 3 - C 4 /138. BD*( 1) C 3 - H 12 1.21 1.15 0.033 8. BD ( 1) C 3 - C 4 /139. BD*( 1) C 4 - C 5 2.48 1.27 0.050 8. BD ( 1) C 3 - C 4 /140. BD*( 1) C 4 - H 11 1.10 1.17 0.032 8. BD ( 1) C 3 - C 4 /143. BD*( 1) C 5 - H 10 2.27 1.17 0.046 9. BD ( 2) C 3 - C 4 / 75. RY*( 4) C 5 1.45 0.98 0.037 9. BD ( 2) C 3 - C 4 /135. BD*( 2) C 2 - C 7 20.79 0.28 0.069 9. BD ( 2) C 3 - C 4 /142. BD*( 2) C 5 - C 6 19.55 0.28 0.067 10. BD ( 1) C 3 - H 12 / 42. RY*( 1) C 2 1.43 1.81 0.046 10. BD ( 1) C 3 - H 12 / 62. RY*( 1) C 4 1.14 1.79 0.040 10. BD ( 1) C 3 - H 12 /133. BD*( 1) C 2 - C 3 0.94 1.10 0.029 10. BD ( 1) C 3 - H 12 /134. BD*( 1) C 2 - C 7 4.03 1.10 0.060 10. BD ( 1) C 3 - H 12 /136. BD*( 1) C 3 - C 4 0.86 1.11 0.028 10. BD ( 1) C 3 - H 12 /139. BD*( 1) C 4 - C 5 3.44 1.10 0.055 11. BD ( 1) C 4 - C 5 / 52. RY*( 1) C 3 0.61 1.96 0.031 11. BD ( 1) C 4 - C 5 / 53. RY*( 2) C 3 1.52 1.45 0.042 11. BD ( 1) C 4 - C 5 / 82. RY*( 1) C 6 0.68 1.96 0.033 11. BD ( 1) C 4 - C 5 / 83. RY*( 2) C 6 1.48 1.40 0.041 11. BD ( 1) C 4 - C 5 /136. BD*( 1) C 3 - C 4 2.55 1.27 0.051 11. BD ( 1) C 4 - C 5 /138. BD*( 1) C 3 - H 12 2.39 1.15 0.047 11. BD ( 1) C 4 - C 5 /140. BD*( 1) C 4 - H 11 1.14 1.16 0.033 11. BD ( 1) C 4 - C 5 /141. BD*( 1) C 5 - C 6 2.44 1.27 0.050 11. BD ( 1) C 4 - C 5 /143. BD*( 1) C 5 - H 10 1.12 1.17 0.032 11. BD ( 1) C 4 - C 5 /145. BD*( 1) C 6 - H 9 2.33 1.17 0.047 12. BD ( 1) C 4 - H 11 / 52. RY*( 1) C 3 1.03 1.79 0.038 12. BD ( 1) C 4 - H 11 / 72. RY*( 1) C 5 1.11 1.80 0.040 12. BD ( 1) C 4 - H 11 /133. BD*( 1) C 2 - C 3 3.79 1.09 0.058 12. BD ( 1) C 4 - H 11 /136. BD*( 1) C 3 - C 4 0.80 1.10 0.027 12. BD ( 1) C 4 - H 11 /139. BD*( 1) C 4 - C 5 0.78 1.10 0.026 12. BD ( 1) C 4 - H 11 /141. BD*( 1) C 5 - C 6 3.48 1.10 0.055 13. BD ( 1) C 5 - C 6 / 62. RY*( 1) C 4 0.66 1.96 0.032 13. BD ( 1) C 5 - C 6 / 63. RY*( 2) C 4 1.47 1.40 0.041 13. BD ( 1) C 5 - C 6 / 92. RY*( 1) C 7 0.78 1.97 0.035 13. BD ( 1) C 5 - C 6 / 93. RY*( 2) C 7 1.31 1.49 0.040 13. BD ( 1) C 5 - C 6 /139. BD*( 1) C 4 - C 5 2.44 1.27 0.050 13. BD ( 1) C 5 - C 6 /140. BD*( 1) C 4 - H 11 2.36 1.16 0.047 13. BD ( 1) C 5 - C 6 /143. BD*( 1) C 5 - H 10 1.13 1.17 0.033 13. BD ( 1) C 5 - C 6 /144. BD*( 1) C 6 - C 7 2.51 1.27 0.050 13. BD ( 1) C 5 - C 6 /145. BD*( 1) C 6 - H 9 1.14 1.17 0.033 13. BD ( 1) C 5 - C 6 /146. BD*( 1) C 7 - H 8 2.27 1.17 0.046 14. BD ( 2) C 5 - C 6 / 65. RY*( 4) C 4 1.62 1.08 0.041 14. BD ( 2) C 5 - C 6 / 95. RY*( 4) C 7 1.52 1.30 0.044 14. BD ( 2) C 5 - C 6 /135. BD*( 2) C 2 - C 7 20.54 0.28 0.068 14. BD ( 2) C 5 - C 6 /137. BD*( 2) C 3 - C 4 20.94 0.28 0.068 15. BD ( 1) C 5 - H 10 / 62. RY*( 1) C 4 1.11 1.79 0.040 15. BD ( 1) C 5 - H 10 / 82. RY*( 1) C 6 1.12 1.79 0.040 15. BD ( 1) C 5 - H 10 /136. BD*( 1) C 3 - C 4 3.56 1.10 0.056 15. BD ( 1) C 5 - H 10 /139. BD*( 1) C 4 - C 5 0.79 1.10 0.026 15. BD ( 1) C 5 - H 10 /141. BD*( 1) C 5 - C 6 0.81 1.10 0.027 15. BD ( 1) C 5 - H 10 /144. BD*( 1) C 6 - C 7 3.56 1.10 0.056 16. BD ( 1) C 6 - C 7 / 42. RY*( 1) C 2 0.70 1.98 0.033 16. BD ( 1) C 6 - C 7 / 43. RY*( 2) C 2 1.88 1.71 0.051 16. BD ( 1) C 6 - C 7 / 72. RY*( 1) C 5 0.66 1.96 0.032 16. BD ( 1) C 6 - C 7 / 73. RY*( 2) C 5 1.41 1.40 0.040 16. BD ( 1) C 6 - C 7 /129. BD*( 1) C 1 - C 2 3.80 1.08 0.057 16. BD ( 1) C 6 - C 7 /134. BD*( 1) C 2 - C 7 3.17 1.27 0.057 16. BD ( 1) C 6 - C 7 /141. BD*( 1) C 5 - C 6 2.47 1.27 0.050 16. BD ( 1) C 6 - C 7 /143. BD*( 1) C 5 - H 10 2.29 1.17 0.046 16. BD ( 1) C 6 - C 7 /145. BD*( 1) C 6 - H 9 1.08 1.17 0.032 16. BD ( 1) C 6 - C 7 /146. BD*( 1) C 7 - H 8 1.25 1.17 0.034 17. BD ( 1) C 6 - H 9 / 72. RY*( 1) C 5 1.10 1.79 0.040 17. BD ( 1) C 6 - H 9 / 92. RY*( 1) C 7 1.05 1.80 0.039 17. BD ( 1) C 6 - H 9 /134. BD*( 1) C 2 - C 7 3.82 1.10 0.058 17. BD ( 1) C 6 - H 9 /139. BD*( 1) C 4 - C 5 3.54 1.10 0.056 17. BD ( 1) C 6 - H 9 /141. BD*( 1) C 5 - C 6 0.78 1.10 0.026 17. BD ( 1) C 6 - H 9 /144. BD*( 1) C 6 - C 7 0.81 1.10 0.027 18. BD ( 1) C 7 - H 8 / 42. RY*( 1) C 2 1.50 1.81 0.047 18. BD ( 1) C 7 - H 8 / 82. RY*( 1) C 6 1.17 1.79 0.041 18. BD ( 1) C 7 - H 8 /133. BD*( 1) C 2 - C 3 4.12 1.09 0.060 18. BD ( 1) C 7 - H 8 /134. BD*( 1) C 2 - C 7 1.05 1.10 0.030 18. BD ( 1) C 7 - H 8 /141. BD*( 1) C 5 - C 6 3.50 1.10 0.055 18. BD ( 1) C 7 - H 8 /144. BD*( 1) C 6 - C 7 0.89 1.10 0.028 19. BD ( 1) C 13 - N 14 /107. RY*( 1) C 13 1.22 1.71 0.041 19. BD ( 1) C 13 - N 14 /130. BD*( 1) C 1 - C 13 4.39 1.48 0.072 20. BD ( 2) C 13 - N 14 /131. BD*( 1) C 1 - H 15 0.97 0.75 0.024 20. BD ( 2) C 13 - N 14 /132. BD*( 1) C 1 - H 16 2.34 0.75 0.037 21. BD ( 3) C 13 - N 14 /129. BD*( 1) C 1 - C 2 2.64 0.72 0.039 21. BD ( 3) C 13 - N 14 /131. BD*( 1) C 1 - H 15 1.52 0.75 0.030 22. CR ( 1) C 1 / 42. RY*( 1) C 2 1.00 11.39 0.095 22. CR ( 1) C 1 /107. RY*( 1) C 13 1.22 10.77 0.103 22. CR ( 1) C 1 /134. BD*( 1) C 2 - C 7 0.63 10.68 0.074 22. CR ( 1) C 1 /147. BD*( 1) C 13 - N 14 3.57 11.00 0.177 23. CR ( 1) C 2 / 36. RY*( 5) C 1 0.67 11.25 0.077 23. CR ( 1) C 2 / 53. RY*( 2) C 3 1.51 10.83 0.114 23. CR ( 1) C 2 / 93. RY*( 2) C 7 1.40 10.86 0.110 23. CR ( 1) C 2 /136. BD*( 1) C 3 - C 4 0.66 10.65 0.075 23. CR ( 1) C 2 /138. BD*( 1) C 3 - H 12 0.65 10.53 0.074 23. CR ( 1) C 2 /144. BD*( 1) C 6 - C 7 0.67 10.65 0.075 23. CR ( 1) C 2 /146. BD*( 1) C 7 - H 8 0.64 10.54 0.074 24. CR ( 1) C 3 / 43. RY*( 2) C 2 1.89 11.06 0.129 24. CR ( 1) C 3 / 63. RY*( 2) C 4 1.73 10.76 0.122 24. CR ( 1) C 3 /129. BD*( 1) C 1 - C 2 0.93 10.44 0.088 24. CR ( 1) C 3 /134. BD*( 1) C 2 - C 7 0.88 10.63 0.087 24. CR ( 1) C 3 /139. BD*( 1) C 4 - C 5 0.72 10.63 0.078 24. CR ( 1) C 3 /140. BD*( 1) C 4 - H 11 0.63 10.52 0.073 25. CR ( 1) C 4 / 53. RY*( 2) C 3 1.32 10.81 0.107 25. CR ( 1) C 4 / 56. RY*( 5) C 3 0.52 11.15 0.068 25. CR ( 1) C 4 / 73. RY*( 2) C 5 1.62 10.76 0.118 25. CR ( 1) C 4 /133. BD*( 1) C 2 - C 3 0.82 10.62 0.084 25. CR ( 1) C 4 /138. BD*( 1) C 3 - H 12 0.69 10.51 0.076 25. CR ( 1) C 4 /141. BD*( 1) C 5 - C 6 0.70 10.63 0.077 25. CR ( 1) C 4 /143. BD*( 1) C 5 - H 10 0.66 10.53 0.075 26. CR ( 1) C 5 / 63. RY*( 2) C 4 1.51 10.76 0.114 26. CR ( 1) C 5 / 83. RY*( 2) C 6 1.55 10.76 0.115 26. CR ( 1) C 5 /136. BD*( 1) C 3 - C 4 0.72 10.63 0.078 26. CR ( 1) C 5 /140. BD*( 1) C 4 - H 11 0.67 10.52 0.075 26. CR ( 1) C 5 /144. BD*( 1) C 6 - C 7 0.72 10.63 0.079 26. CR ( 1) C 5 /145. BD*( 1) C 6 - H 9 0.66 10.53 0.075 27. CR ( 1) C 6 / 73. RY*( 2) C 5 1.61 10.75 0.118 27. CR ( 1) C 6 / 93. RY*( 2) C 7 1.44 10.85 0.111 27. CR ( 1) C 6 / 96. RY*( 5) C 7 0.53 11.14 0.068 27. CR ( 1) C 6 /134. BD*( 1) C 2 - C 7 0.82 10.63 0.084 27. CR ( 1) C 6 /139. BD*( 1) C 4 - C 5 0.70 10.63 0.077 27. CR ( 1) C 6 /143. BD*( 1) C 5 - H 10 0.67 10.52 0.075 27. CR ( 1) C 6 /146. BD*( 1) C 7 - H 8 0.67 10.53 0.075 28. CR ( 1) C 7 / 42. RY*( 1) C 2 0.83 11.33 0.087 28. CR ( 1) C 7 / 43. RY*( 2) C 2 1.65 11.06 0.121 28. CR ( 1) C 7 / 83. RY*( 2) C 6 1.70 10.76 0.121 28. CR ( 1) C 7 /129. BD*( 1) C 1 - C 2 0.97 10.43 0.090 28. CR ( 1) C 7 /133. BD*( 1) C 2 - C 3 0.89 10.62 0.087 28. CR ( 1) C 7 /141. BD*( 1) C 5 - C 6 0.73 10.63 0.079 28. CR ( 1) C 7 /145. BD*( 1) C 6 - H 9 0.62 10.52 0.072 29. CR ( 1) C 13 / 32. RY*( 1) C 1 0.85 10.90 0.086 29. CR ( 1) C 13 /117. RY*( 1) N 14 0.95 11.80 0.095 29. CR ( 1) C 13 /118. RY*( 2) N 14 0.75 11.42 0.082 29. CR ( 1) C 13 /147. BD*( 1) C 13 - N 14 0.72 10.99 0.080 30. CR ( 1) N 14 /107. RY*( 1) C 13 6.93 14.73 0.287 30. CR ( 1) N 14 /130. BD*( 1) C 1 - C 13 4.28 14.51 0.224 31. LP ( 1) N 14 /107. RY*( 1) C 13 17.57 1.17 0.128 31. LP ( 1) N 14 /112. RY*( 6) C 13 0.53 3.77 0.040 31. LP ( 1) N 14 /130. BD*( 1) C 1 - C 13 11.53 0.95 0.093 135. BD*( 2) C 2 - C 7 / 94. RY*( 3) C 7 1.05 1.58 0.087 135. BD*( 2) C 2 - C 7 / 95. RY*( 4) C 7 0.56 1.02 0.051 135. BD*( 2) C 2 - C 7 /132. BD*( 1) C 1 - H 16 1.40 0.38 0.048 137. BD*( 2) C 3 - C 4 / 55. RY*( 4) C 3 2.36 0.84 0.098 137. BD*( 2) C 3 - C 4 / 64. RY*( 3) C 4 0.60 1.81 0.072 137. BD*( 2) C 3 - C 4 / 65. RY*( 4) C 4 1.25 0.80 0.069 142. BD*( 2) C 5 - C 6 / 75. RY*( 4) C 5 1.87 0.69 0.080 142. BD*( 2) C 5 - C 6 / 85. RY*( 4) C 6 2.24 0.69 0.087 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H7N) 1. BD ( 1) C 1 - C 2 1.96800 -0.63699 147(v),149(v),136(v),144(v) 134(g),133(g),52(v),130(g) 108(v),92(v),132(g),131(g) 2. BD ( 1) C 1 - C 13 1.98820 -0.71263 147(g),117(v),133(v),43(v) 129(g),131(g) 3. BD ( 1) C 1 - H 15 1.96314 -0.53187 149(v),147(v),134(v),148(v) 109(v),135(v),130(g),43(v) 129(g) 4. BD ( 1) C 1 - H 16 1.95549 -0.52873 148(v),135(v),147(v),44(v) 129(g),108(v),109(v),130(g) 134(v) 5. BD ( 1) C 2 - C 3 1.97504 -0.69970 134(g),136(g),146(v),140(v) 129(g),63(v),138(g),130(v) 32(v),62(v),93(v) 6. BD ( 1) C 2 - C 7 1.97569 -0.69964 133(g),144(g),138(v),145(v) 129(g),83(v),146(g),82(v) 32(v),131(v),53(v),52(v) 7. BD ( 2) C 2 - C 7 1.66362 -0.25337 142(v),137(v),132(v),85(v) 131(v),54(v) 8. BD ( 1) C 3 - C 4 1.97881 -0.69659 129(v),133(g),139(g),143(v) 43(v),73(v),138(g),42(v) 140(g),72(v) 9. BD ( 2) C 3 - C 4 1.67060 -0.25287 135(v),142(v),75(v) 10. BD ( 1) C 3 - H 12 1.98227 -0.52895 134(v),139(v),42(v),62(v) 133(g),136(g) 11. BD ( 1) C 4 - C 5 1.98085 -0.69436 136(g),141(g),138(v),145(v) 53(v),83(v),140(g),143(g) 82(v),52(v) 12. BD ( 1) C 4 - H 11 1.98258 -0.52587 133(v),141(v),72(v),52(v) 136(g),139(g) 13. BD ( 1) C 5 - C 6 1.98114 -0.69431 144(g),139(g),140(v),146(v) 63(v),93(v),145(g),143(g) 92(v),62(v) 14. BD ( 2) C 5 - C 6 1.65880 -0.24951 137(v),135(v),65(v),95(v) 15. BD ( 1) C 5 - H 10 1.98286 -0.52485 144(v),136(v),82(v),62(v) 141(g),139(g) 16. BD ( 1) C 6 - C 7 1.97901 -0.69358 129(v),134(g),141(g),143(v) 43(v),73(v),146(g),145(g) 42(v),72(v) 17. BD ( 1) C 6 - H 9 1.98261 -0.52348 134(v),139(v),72(v),92(v) 144(g),141(g) 18. BD ( 1) C 7 - H 8 1.98072 -0.52290 133(v),141(v),42(v),82(v) 134(g),144(g) 19. BD ( 1) C 13 - N 14 1.99670 -1.04704 130(g),107(g) 20. BD ( 2) C 13 - N 14 1.98904 -0.33745 132(v),131(v) 21. BD ( 3) C 13 - N 14 1.98609 -0.33788 129(v),131(v) 22. CR ( 1) C 1 1.99910 -10.10735 147(v),107(v),42(v),134(v) 23. CR ( 1) C 2 1.99899 -10.06892 53(v),93(v),144(v),36(v) 136(v),138(v),146(v),133(g) 24. CR ( 1) C 3 1.99902 -10.05265 43(v),63(v),129(v),134(v) 139(v),140(v) 25. CR ( 1) C 4 1.99910 -10.05438 73(v),53(v),133(v),141(v) 138(v),143(v),56(v) 26. CR ( 1) C 5 1.99910 -10.05278 83(v),63(v),144(v),136(v) 140(v),145(v) 27. CR ( 1) C 6 1.99911 -10.05316 73(v),93(v),134(v),139(v) 146(v),143(v),96(v) 28. CR ( 1) C 7 1.99902 -10.04903 83(v),43(v),129(v),133(v) 42(v),141(v),145(v) 29. CR ( 1) C 13 1.99942 -10.09789 117(v),32(v),118(v),147(g) 30. CR ( 1) N 14 1.99964 -14.07409 107(v),130(v) 31. LP ( 1) N 14 1.96859 -0.51147 107(v),130(v),112(v) 32. RY*( 1) C 1 0.00327 0.80323 33. RY*( 2) C 1 0.00090 1.44802 34. RY*( 3) C 1 0.00073 1.40014 35. RY*( 4) C 1 0.00043 1.62619 36. RY*( 5) C 1 0.00038 1.18076 37. RY*( 6) C 1 0.00013 1.97021 38. RY*( 7) C 1 0.00004 2.01559 39. RY*( 8) C 1 0.00001 1.74218 40. RY*( 9) C 1 0.00001 4.13151 41. RY*( 10) C 1 0.00000 1.93264 42. RY*( 1) C 2 0.00493 1.28590 43. RY*( 2) C 2 0.00423 1.01206 44. RY*( 3) C 2 0.00223 0.78885 45. RY*( 4) C 2 0.00070 1.93438 46. RY*( 5) C 2 0.00035 1.02435 47. RY*( 6) C 2 0.00018 2.37465 48. RY*( 7) C 2 0.00012 1.82189 49. RY*( 8) C 2 0.00008 2.60407 50. RY*( 9) C 2 0.00005 3.43874 51. RY*( 10) C 2 0.00001 2.73985 52. RY*( 1) C 3 0.00481 1.26575 53. RY*( 2) C 3 0.00251 0.76059 54. RY*( 3) C 3 0.00065 1.76968 55. RY*( 4) C 3 0.00044 0.87265 56. RY*( 5) C 3 0.00026 1.09351 57. RY*( 6) C 3 0.00009 2.37895 58. RY*( 7) C 3 0.00005 3.33133 59. RY*( 8) C 3 0.00002 2.25824 60. RY*( 9) C 3 0.00000 1.76745 61. RY*( 10) C 3 0.00001 2.97686 62. RY*( 1) C 4 0.00486 1.26231 63. RY*( 2) C 4 0.00293 0.70342 64. RY*( 3) C 4 0.00065 1.83456 65. RY*( 4) C 4 0.00039 0.82618 66. RY*( 5) C 4 0.00026 1.13330 67. RY*( 6) C 4 0.00010 2.35068 68. RY*( 7) C 4 0.00005 3.36284 69. RY*( 8) C 4 0.00001 2.17188 70. RY*( 9) C 4 0.00000 1.72569 71. RY*( 10) C 4 0.00001 2.97670 72. RY*( 1) C 5 0.00473 1.27068 73. RY*( 2) C 5 0.00271 0.70152 74. RY*( 3) C 5 0.00060 1.92546 75. RY*( 4) C 5 0.00044 0.72250 76. RY*( 5) C 5 0.00022 1.12233 77. RY*( 6) C 5 0.00010 2.35757 78. RY*( 7) C 5 0.00005 3.42101 79. RY*( 8) C 5 0.00001 2.12672 80. RY*( 9) C 5 0.00000 1.71286 81. RY*( 10) C 5 0.00001 2.99111 82. RY*( 1) C 6 0.00496 1.26480 83. RY*( 2) C 6 0.00291 0.70725 84. RY*( 3) C 6 0.00062 1.93963 85. RY*( 4) C 6 0.00039 0.72595 86. RY*( 5) C 6 0.00025 1.15462 87. RY*( 6) C 6 0.00010 2.35074 88. RY*( 7) C 6 0.00005 3.34685 89. RY*( 8) C 6 0.00001 2.17300 90. RY*( 9) C 6 0.00000 1.69627 91. RY*( 10) C 6 0.00001 3.01240 92. RY*( 1) C 7 0.00448 1.27677 93. RY*( 2) C 7 0.00240 0.79476 94. RY*( 3) C 7 0.00068 1.60778 95. RY*( 4) C 7 0.00041 1.04738 96. RY*( 5) C 7 0.00027 1.08872 97. RY*( 6) C 7 0.00009 2.38510 98. RY*( 7) C 7 0.00004 3.50148 99. RY*( 8) C 7 0.00002 2.24357 100. RY*( 9) C 7 0.00001 1.79944 101. RY*( 10) C 7 0.00001 2.82315 102. RY*( 1) H 8 0.00116 0.60865 103. RY*( 1) H 9 0.00083 0.55933 104. RY*( 1) H 10 0.00081 0.55753 105. RY*( 1) H 11 0.00084 0.55628 106. RY*( 1) H 12 0.00104 0.56234 107. RY*( 1) C 13 0.01988 0.65970 108. RY*( 2) C 13 0.00262 0.90720 109. RY*( 3) C 13 0.00204 1.00558 110. RY*( 4) C 13 0.00100 1.08608 111. RY*( 5) C 13 0.00011 2.67596 112. RY*( 6) C 13 0.00006 3.25883 113. RY*( 7) C 13 0.00002 2.80287 114. RY*( 8) C 13 0.00001 1.88998 115. RY*( 9) C 13 0.00000 2.00437 116. RY*( 10) C 13 0.00001 1.96964 117. RY*( 1) N 14 0.00243 1.70646 118. RY*( 2) N 14 0.00014 1.31762 119. RY*( 3) N 14 0.00004 0.90548 120. RY*( 4) N 14 0.00002 0.91220 121. RY*( 5) N 14 0.00000 3.96313 122. RY*( 6) N 14 0.00001 2.02199 123. RY*( 7) N 14 0.00000 1.80131 124. RY*( 8) N 14 0.00000 1.82154 125. RY*( 9) N 14 0.00000 1.81968 126. RY*( 10) N 14 0.00000 1.82488 127. RY*( 1) H 15 0.00120 0.62562 128. RY*( 1) H 16 0.00126 0.61950 129. BD*( 1) C 1 - C 2 0.02570 0.38434 130. BD*( 1) C 1 - C 13 0.02172 0.43485 131. BD*( 1) C 1 - H 15 0.01301 0.41691 132. BD*( 1) C 1 - H 16 0.01699 0.41439 133. BD*( 1) C 2 - C 3 0.02148 0.56903 134. BD*( 1) C 2 - C 7 0.02247 0.57241 135. BD*( 2) C 2 - C 7 0.35063 0.03057 142(v),137(v),132(v),94(g) 95(g) 136. BD*( 1) C 3 - C 4 0.01451 0.57684 137. BD*( 2) C 3 - C 4 0.32916 0.02891 135(v),142(v),55(g),65(g) 64(g) 138. BD*( 1) C 3 - H 12 0.01282 0.45737 139. BD*( 1) C 4 - C 5 0.01554 0.57515 140. BD*( 1) C 4 - H 11 0.01184 0.46928 141. BD*( 1) C 5 - C 6 0.01554 0.57716 142. BD*( 2) C 5 - C 6 0.32476 0.03200 135(v),137(v),85(g),75(g) 143. BD*( 1) C 5 - H 10 0.01210 0.47151 144. BD*( 1) C 6 - C 7 0.01463 0.57891 145. BD*( 1) C 6 - H 9 0.01184 0.47239 146. BD*( 1) C 7 - H 8 0.01347 0.47324 147. BD*( 1) C 13 - N 14 0.01013 0.89601 148. BD*( 2) C 13 - N 14 0.03283 0.10077 149. BD*( 3) C 13 - N 14 0.02752 0.10166 ------------------------------- Total Lewis 60.58234 ( 97.7135%) Valence non-Lewis 1.31868 ( 2.1269%) Rydberg non-Lewis 0.09898 ( 0.1596%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C8H7N1\ANZOVINO\09-Jan-2024\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\C8 H7N Knoevenagel reactant 2\\0,1\C\C,1,1.525712058\C,2,1.399638609,1,11 8.8989072\C,3,1.394758482,2,120.5239403,1,-177.6890225,0\C,4,1.3960800 42,3,120.076024,2,-0.24185906,0\C,5,1.395291126,4,119.6257097,3,-0.012 53151,0\C,2,1.398267796,3,119.1776823,4,0.3323873,0\H,7,1.086564897,2, 119.7987834,3,179.133256,0\H,6,1.08656121,5,120.146258,4,-179.6317444, 0\H,5,1.086486686,4,120.1690282,3,-179.7013385,0\H,4,1.08663337,3,119. 7190153,2,-179.8366782,0\H,3,1.087935205,2,119.7406113,7,-179.604373,0 \C,1,1.466451564,2,114.3922971,3,-154.6280319,0\N,13,1.16056143,2,146. 2705166,3,-138.8977497,0\H,1,1.096738613,2,110.0624726,3,-32.62760453, 0\H,1,1.099527035,2,110.1948016,3,84.01830503,0\\Version=ES64L-G16RevC .01\State=1-A\HF=-363.8018596\RMSD=2.873e-09\Dipole=1.172948,-0.582442 1,0.7759565\Quadrupole=0.9185611,-0.9849518,0.0663907,2.2917033,-6.791 7098,3.0280885\PG=C01 [X(C8H7N1)]\\@ The archive entry for this job was punched. ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 0 minutes 34.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 34.5 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 11:52:58 2024.