Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359221/Gau-18200.inp" -scrdir="/scratch/webmo-13362/359221/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18201. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 6-Apr-2019 ****************************************** --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity --------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ---------------------- Triethylamine (C6H15N) ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 C 3 B10 2 A9 1 D8 0 C 11 B11 3 A10 2 D9 0 H 12 B12 11 A11 3 D10 0 H 12 B13 11 A12 3 D11 0 H 12 B14 11 A13 3 D12 0 H 11 B15 12 A14 13 D13 0 H 11 B16 12 A15 13 D14 0 H 2 B17 1 A16 3 D15 0 H 2 B18 1 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.53143 B2 1.46639 B3 1.46535 B4 1.52471 B5 1.09471 B6 1.09254 B7 1.09233 B8 1.09594 B9 1.10532 B10 1.46347 B11 1.52309 B12 1.09415 B13 1.09265 B14 1.09295 B15 1.09378 B16 1.10587 B17 1.09442 B18 1.09606 B19 1.0947 B20 1.09327 B21 1.09353 A1 116.71685 A2 112.09943 A3 112.19464 A4 110.23948 A5 112.19517 A6 109.71112 A7 108.41951 A8 109.82799 A9 113.5424 A10 112.87564 A11 109.95424 A12 112.34376 A13 109.88659 A14 108.30695 A15 109.869 A16 109.51547 A17 109.33508 A18 109.96914 A19 111.75696 A20 111.46069 D1 -66.23709 D2 -153.74855 D3 175.23643 D4 -64.97745 D5 55.38676 D6 56.80083 D7 -59.29057 D8 60.87623 D9 60.50291 D10 169.9694 D11 -70.41616 D12 50.47105 D13 51.53382 D14 -64.00198 D15 123.17236 D16 -121.05034 D17 177.82858 D18 -62.7076 D19 58.31336 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 1.531426 3 7 0 1.309835 0.000000 2.190688 4 6 0 2.048225 -1.242586 1.949857 5 6 0 3.043100 -1.546654 3.064533 6 1 0 3.514647 -2.520141 2.896131 7 1 0 3.839628 -0.801040 3.121547 8 1 0 2.524491 -1.567433 4.025678 9 1 0 1.315357 -2.056384 1.908298 10 1 0 2.568291 -1.236360 0.974546 11 6 0 2.125547 1.172031 1.870222 12 6 0 1.470432 2.481750 2.288877 13 1 0 2.185692 3.304231 2.193524 14 1 0 0.603280 2.728394 1.671547 15 1 0 1.147492 2.419394 3.331167 16 1 0 3.066982 1.068505 2.417344 17 1 0 2.395443 1.212508 0.798561 18 1 0 -0.564419 0.863432 1.897029 19 1 0 -0.533454 -0.886051 1.894324 20 1 0 -1.028140 -0.038984 -0.373854 21 1 0 0.465589 0.902356 -0.405243 22 1 0 0.534580 -0.866010 -0.400083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531426 0.000000 3 N 2.552407 1.466388 0.000000 4 C 3.088881 2.431939 1.465346 0.000000 5 C 4.587370 3.742060 2.481925 1.524709 0.000000 6 H 5.204942 4.535005 3.421981 2.162862 1.094711 7 H 5.012830 4.232363 2.812119 2.185623 1.092542 8 H 5.003597 3.879587 2.701745 2.154388 1.092331 9 H 3.098464 2.470002 2.075690 1.095942 2.140514 10 H 3.012382 2.904276 2.142731 1.105323 2.165588 11 C 3.064202 2.450793 1.463469 2.417168 3.107979 12 C 3.682420 2.982447 2.488879 3.784106 4.393514 13 H 4.528437 4.016661 3.418344 4.555416 5.002489 14 H 3.256094 2.797805 2.865809 4.234856 5.115581 15 H 4.273977 3.226340 2.679648 4.016147 4.403857 16 H 4.048658 3.366442 2.068971 2.568571 2.694157 17 H 2.801075 2.783058 2.141666 2.733776 3.628645 18 H 2.159352 1.094418 2.084366 3.356190 4.492859 19 H 2.158269 1.096063 2.066551 2.606772 3.820670 20 H 1.094695 2.165337 3.470522 4.038850 5.538102 21 H 1.093271 2.186712 2.875040 3.556967 4.967954 22 H 1.093534 2.183227 2.839558 2.820488 4.331226 6 7 8 9 10 6 H 0.000000 7 H 1.764010 0.000000 8 H 1.778746 1.770423 0.000000 9 H 2.455150 3.069170 2.486840 0.000000 10 H 2.497232 2.532867 3.069354 1.764702 0.000000 11 C 4.076055 2.897741 3.508534 3.328742 2.607413 12 C 5.437507 4.133176 4.530276 4.556704 4.093544 13 H 6.015238 4.522166 5.215811 5.438292 4.716911 14 H 6.125584 5.003334 5.261854 4.843263 4.479547 15 H 5.494696 4.202705 4.274723 4.699502 4.575682 16 H 3.648016 2.141981 3.135156 3.618321 2.764555 17 H 4.425503 3.396514 4.261339 3.617147 2.461259 18 H 5.393102 4.864725 4.470081 3.472609 3.882521 19 H 4.478949 4.542813 3.789192 2.188144 3.254155 20 H 6.122569 6.041004 5.857749 3.843189 4.023208 21 H 5.648832 5.169521 5.474669 3.850808 3.301406 22 H 4.741516 4.830056 4.902969 2.712052 2.482488 11 12 13 14 15 11 C 0.000000 12 C 1.523092 0.000000 13 H 2.157410 1.094149 0.000000 14 H 2.186099 1.092649 1.762973 0.000000 15 H 2.155659 1.092954 1.776240 1.773693 0.000000 16 H 1.093783 2.136056 2.413553 3.062886 2.518812 17 H 1.105866 2.165101 2.522940 2.504369 3.070513 18 H 2.707743 2.629282 3.688973 2.211887 2.721839 19 H 3.362524 3.938695 5.004172 3.795524 3.976941 20 H 4.055635 4.437015 5.300682 3.808356 4.950169 21 H 2.829474 3.280622 3.934634 2.768832 4.089885 22 H 3.440796 4.394750 5.181108 4.149230 5.009169 16 17 18 19 20 16 H 0.000000 17 H 1.758454 0.000000 18 H 3.674215 3.176361 0.000000 19 H 4.130009 3.766043 1.749760 0.000000 20 H 5.078124 3.829061 2.487227 2.471208 0.000000 21 H 3.842115 2.295577 2.522477 3.079691 1.765880 22 H 4.253623 3.036412 3.078229 2.530890 1.768263 21 22 21 H 0.000000 22 H 1.769719 0.000000 Stoichiometry C6H15N Framework group C1[X(C6H15N)] Deg. of freedom 60 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 -1.539921 -1.678990 -0.448299 2 6 0 -0.888704 -0.927991 0.716683 3 7 0 0.172842 0.024518 0.375888 4 6 0 1.356749 -0.642433 -0.172545 5 6 0 2.631111 0.161004 0.062461 6 1 0 3.503470 -0.402936 -0.283015 7 1 0 2.622815 1.113773 -0.472152 8 1 0 2.744664 0.368105 1.128951 9 1 0 1.456003 -1.606622 0.338900 10 1 0 1.247948 -0.866363 -1.249465 11 6 0 -0.274828 1.111461 -0.495827 12 6 0 -1.379154 1.954435 0.128408 13 1 0 -1.553041 2.849339 -0.476631 14 1 0 -2.326757 1.414491 0.194673 15 1 0 -1.086090 2.265090 1.134467 16 1 0 0.589792 1.756728 -0.675892 17 1 0 -0.597122 0.745011 -1.488188 18 1 0 -1.657674 -0.391986 1.281602 19 1 0 -0.449338 -1.650584 1.413943 20 1 0 -2.285555 -2.384565 -0.068099 21 1 0 -2.048869 -0.997907 -1.135569 22 1 0 -0.801655 -2.248113 -1.020032 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8646752 2.0346231 1.3676688 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 0.4173511460D+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 **** 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 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 **** 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 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 **** 12 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 **** 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 **** 17 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 **** 18 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 **** 19 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 **** 20 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 **** 21 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 **** 22 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 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 256 primitive gaussians, 135 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.1658669598 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 4.44D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -290.369476173 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0013 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 135 NBasis= 135 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 128 NOA= 22 NOB= 22 NVA= 106 NVB= 106 Fully direct method using O(OVN) memory. JobTyp=1 Pass 1: I= 1 to 22 NPSUse= 1 ParTrn=F ParDer=F DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3829014785D-01 E2= -0.1148381891D+00 alpha-beta T2 = 0.2380614259D+00 E2= -0.7285186124D+00 beta-beta T2 = 0.3829014785D-01 E2= -0.1148381891D+00 ANorm= 0.1146578267D+01 E2 = -0.9581949905D+00 EUMP2 = -0.29132767116317D+03 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -15.53993 -11.24291 -11.24226 -11.24197 -11.21094 Alpha occ. eigenvalues -- -11.21028 -11.20771 -1.21959 -1.02269 -1.01722 Alpha occ. eigenvalues -- -0.95448 -0.85897 -0.83765 -0.75413 -0.65715 Alpha occ. eigenvalues -- -0.63890 -0.61639 -0.59808 -0.56588 -0.55008 Alpha occ. eigenvalues -- -0.54093 -0.52000 -0.51381 -0.50451 -0.49305 Alpha occ. eigenvalues -- -0.47736 -0.46380 -0.45585 -0.34219 Alpha virt. eigenvalues -- 0.22198 0.24702 0.26475 0.27300 0.29847 Alpha virt. eigenvalues -- 0.30872 0.31038 0.31504 0.31883 0.33642 Alpha virt. eigenvalues -- 0.33713 0.34945 0.37454 0.37633 0.38095 Alpha virt. eigenvalues -- 0.39894 0.42407 0.43149 0.45241 0.46238 Alpha virt. eigenvalues -- 0.48227 0.70227 0.71488 0.72818 0.75893 Alpha virt. eigenvalues -- 0.75933 0.76225 0.80146 0.81564 0.83365 Alpha virt. eigenvalues -- 0.88544 0.92509 0.93406 0.94956 0.96101 Alpha virt. eigenvalues -- 0.98011 1.05665 1.07209 1.10874 1.13123 Alpha virt. eigenvalues -- 1.13626 1.14539 1.16418 1.16923 1.17485 Alpha virt. eigenvalues -- 1.18130 1.18785 1.19364 1.21472 1.23625 Alpha virt. eigenvalues -- 1.25173 1.25694 1.27140 1.28971 1.31371 Alpha virt. eigenvalues -- 1.31820 1.34422 1.37791 1.47177 1.55563 Alpha virt. eigenvalues -- 1.62577 1.68489 1.70233 1.78335 1.86822 Alpha virt. eigenvalues -- 1.88506 1.92831 1.98828 2.01095 2.08166 Alpha virt. eigenvalues -- 2.15315 2.20813 2.24081 2.27341 2.28536 Alpha virt. eigenvalues -- 2.30525 2.31900 2.34858 2.35852 2.37031 Alpha virt. eigenvalues -- 2.46885 2.50633 2.52058 2.58395 2.63913 Alpha virt. eigenvalues -- 2.64963 2.67211 2.67255 2.68268 2.69987 Alpha virt. eigenvalues -- 2.70850 2.79450 2.84672 2.92241 2.97148 Alpha virt. eigenvalues -- 3.07146 3.15589 3.21383 3.23844 4.47231 Alpha virt. eigenvalues -- 4.63427 4.64083 4.67265 4.85165 4.87008 Alpha virt. eigenvalues -- 4.94039 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.53993 -11.24291 -11.24226 -11.24197 -11.21094 1 1 C 1S -0.00002 -0.00022 0.00919 0.00015 0.99570 2 2S -0.00004 -0.00002 0.00019 -0.00001 0.02847 3 2PX -0.00008 -0.00008 0.00008 -0.00007 0.00001 4 2PY -0.00008 -0.00004 0.00009 -0.00012 0.00002 5 2PZ -0.00001 0.00000 0.00006 -0.00002 -0.00001 6 3S -0.00012 -0.00021 0.00492 -0.00020 -0.01511 7 3PX 0.00006 0.00003 0.00099 0.00013 -0.00032 8 3PY 0.00002 0.00005 0.00103 0.00001 -0.00038 9 3PZ -0.00033 -0.00020 0.00146 -0.00024 -0.00044 10 4XX -0.00006 -0.00004 -0.00019 -0.00007 -0.00183 11 4YY -0.00007 -0.00003 -0.00021 -0.00008 -0.00184 12 4ZZ -0.00005 -0.00002 -0.00041 -0.00005 -0.00184 13 4XY 0.00000 -0.00001 -0.00007 -0.00002 -0.00001 14 4XZ -0.00002 -0.00002 -0.00012 0.00003 -0.00002 15 4YZ -0.00002 0.00003 -0.00015 -0.00003 -0.00002 16 2 C 1S -0.00001 -0.01335 0.99532 0.03091 -0.00950 17 2S 0.00020 -0.00067 0.02818 0.00044 -0.00013 18 2PX 0.00025 -0.00008 0.00033 0.00009 -0.00005 19 2PY 0.00021 0.00004 0.00028 -0.00005 -0.00005 20 2PZ -0.00010 0.00003 -0.00034 0.00009 0.00000 21 3S 0.00169 0.00108 -0.01643 0.00111 0.00331 22 3PX 0.00032 0.00055 0.00001 -0.00036 -0.00085 23 3PY 0.00018 -0.00036 0.00021 0.00077 -0.00095 24 3PZ -0.00053 -0.00037 0.00136 -0.00081 -0.00145 25 4XX -0.00012 0.00005 -0.00139 -0.00014 -0.00019 26 4YY -0.00012 -0.00004 -0.00141 -0.00006 -0.00020 27 4ZZ -0.00001 -0.00003 -0.00150 -0.00010 -0.00031 28 4XY -0.00003 0.00000 -0.00004 0.00006 -0.00011 29 4XZ -0.00002 -0.00007 -0.00002 -0.00003 -0.00013 30 4YZ 0.00000 -0.00002 -0.00002 -0.00008 -0.00014 31 3 N 1S 0.99515 -0.00016 -0.00015 -0.00018 -0.00004 32 2S 0.02516 0.00028 0.00031 0.00029 -0.00015 33 2PX -0.00040 0.00009 -0.00011 -0.00007 0.00007 34 2PY -0.00061 -0.00004 -0.00011 0.00005 0.00006 35 2PZ -0.00125 -0.00010 -0.00001 -0.00010 0.00003 36 3S -0.00479 0.00144 0.00120 0.00156 0.00027 37 3PX 0.00047 0.00096 -0.00046 -0.00007 -0.00009 38 3PY 0.00080 -0.00047 -0.00039 0.00093 -0.00021 39 3PZ 0.00164 0.00036 0.00050 -0.00001 0.00024 40 4XX -0.00315 -0.00028 -0.00028 -0.00014 -0.00011 41 4YY -0.00312 -0.00017 -0.00022 -0.00028 -0.00011 42 4ZZ -0.00296 -0.00009 -0.00002 -0.00022 -0.00009 43 4XY 0.00004 0.00022 -0.00022 0.00010 0.00007 44 4XZ 0.00008 0.00018 0.00013 -0.00006 -0.00001 45 4YZ 0.00011 -0.00006 0.00011 0.00030 0.00001 46 4 C 1S -0.00001 0.99577 0.01299 0.00876 0.00008 47 2S 0.00017 0.02816 0.00003 -0.00010 0.00001 48 2PX -0.00027 -0.00035 0.00009 0.00000 0.00006 49 2PY 0.00015 0.00032 0.00008 -0.00007 0.00003 50 2PZ 0.00011 0.00010 -0.00001 0.00005 0.00003 51 3S 0.00194 -0.01643 0.00078 0.00108 -0.00007 52 3PX -0.00077 -0.00027 -0.00129 -0.00031 -0.00024 53 3PY 0.00020 -0.00112 -0.00071 0.00068 -0.00013 54 3PZ -0.00006 -0.00016 0.00020 -0.00049 -0.00020 55 4XX -0.00007 -0.00144 0.00004 0.00000 -0.00005 56 4YY -0.00011 -0.00146 -0.00007 -0.00003 -0.00003 57 4ZZ -0.00009 -0.00145 -0.00010 -0.00006 -0.00001 58 4XY 0.00003 -0.00002 0.00002 -0.00009 -0.00005 59 4XZ 0.00007 0.00000 -0.00010 0.00003 -0.00001 60 4YZ -0.00003 -0.00005 -0.00004 -0.00004 0.00002 61 5 C 1S 0.00000 0.00838 0.00012 -0.00002 -0.00013 62 2S 0.00002 0.00021 -0.00007 -0.00001 -0.00006 63 2PX 0.00004 -0.00007 -0.00004 0.00004 -0.00001 64 2PY 0.00003 -0.00002 -0.00001 -0.00003 0.00001 65 2PZ -0.00001 -0.00001 0.00004 0.00001 -0.00001 66 3S -0.00005 0.00448 0.00099 0.00009 0.00038 67 3PX 0.00015 -0.00184 -0.00020 0.00023 -0.00013 68 3PY -0.00011 -0.00089 -0.00020 0.00015 -0.00016 69 3PZ 0.00008 -0.00032 -0.00038 0.00010 0.00004 70 4XX -0.00005 -0.00037 -0.00001 -0.00008 0.00001 71 4YY 0.00000 -0.00029 0.00000 0.00000 -0.00001 72 4ZZ -0.00002 -0.00014 -0.00004 -0.00004 -0.00002 73 4XY -0.00001 -0.00020 -0.00001 0.00002 0.00002 74 4XZ -0.00001 -0.00005 0.00001 -0.00003 0.00000 75 4YZ 0.00002 -0.00005 0.00001 -0.00001 0.00001 76 6 H 1S -0.00002 -0.00014 -0.00007 -0.00001 -0.00002 77 2S 0.00001 -0.00002 -0.00008 0.00002 -0.00002 78 7 H 1S 0.00003 -0.00018 -0.00003 0.00004 0.00000 79 2S 0.00003 -0.00009 -0.00017 -0.00046 0.00003 80 8 H 1S 0.00001 -0.00019 0.00003 0.00000 -0.00002 81 2S -0.00009 0.00006 0.00007 -0.00012 -0.00002 82 9 H 1S -0.00008 0.00021 -0.00015 0.00003 0.00003 83 2S -0.00022 0.00239 -0.00027 0.00032 -0.00014 84 10 H 1S -0.00015 0.00030 -0.00004 -0.00012 -0.00002 85 2S -0.00028 0.00265 -0.00026 -0.00032 -0.00019 86 11 C 1S -0.00001 -0.00846 -0.03116 0.99535 0.00009 87 2S 0.00018 -0.00063 -0.00129 0.02811 -0.00008 88 2PX 0.00010 -0.00009 0.00013 0.00005 0.00003 89 2PY -0.00024 0.00006 0.00009 -0.00034 0.00009 90 2PZ 0.00017 0.00009 -0.00003 0.00028 0.00002 91 3S 0.00191 0.00148 0.00182 -0.01618 0.00057 92 3PX -0.00006 0.00126 -0.00088 0.00046 -0.00013 93 3PY -0.00075 -0.00123 -0.00098 -0.00015 -0.00033 94 3PZ 0.00019 -0.00050 0.00017 -0.00051 0.00000 95 4XX -0.00010 0.00001 -0.00006 -0.00146 -0.00006 96 4YY -0.00006 0.00002 0.00005 -0.00141 -0.00005 97 4ZZ -0.00012 -0.00007 -0.00003 -0.00151 -0.00002 98 4XY 0.00002 -0.00009 0.00004 0.00000 -0.00003 99 4XZ -0.00004 0.00004 -0.00002 0.00002 0.00004 100 4YZ 0.00007 -0.00005 -0.00009 -0.00002 -0.00002 101 12 C 1S 0.00000 -0.00008 -0.00045 0.00941 0.00103 102 2S 0.00004 -0.00011 -0.00007 0.00030 0.00009 103 2PX -0.00004 0.00002 -0.00004 0.00004 -0.00001 104 2PY 0.00002 -0.00002 0.00012 -0.00006 -0.00004 105 2PZ 0.00001 0.00003 -0.00001 -0.00001 0.00000 106 3S -0.00026 0.00114 -0.00016 0.00406 -0.00032 107 3PX -0.00002 0.00032 0.00001 0.00134 0.00003 108 3PY 0.00030 -0.00017 0.00003 -0.00107 0.00029 109 3PZ 0.00003 -0.00036 0.00025 -0.00075 0.00001 110 4XX -0.00003 -0.00002 0.00000 -0.00033 0.00004 111 4YY -0.00004 -0.00002 -0.00008 -0.00023 0.00000 112 4ZZ 0.00002 -0.00003 -0.00007 -0.00020 0.00005 113 4XY 0.00002 -0.00002 0.00001 0.00017 0.00000 114 4XZ -0.00001 -0.00002 -0.00003 0.00016 0.00000 115 4YZ -0.00003 -0.00001 0.00000 -0.00010 -0.00002 116 13 H 1S -0.00002 -0.00007 0.00002 -0.00013 -0.00001 117 2S -0.00001 -0.00006 0.00015 -0.00008 -0.00004 118 14 H 1S 0.00005 -0.00003 -0.00002 -0.00015 0.00006 119 2S 0.00001 -0.00002 -0.00007 -0.00004 0.00002 120 15 H 1S 0.00002 0.00000 0.00003 -0.00018 0.00000 121 2S -0.00008 -0.00001 -0.00026 0.00011 0.00002 122 16 H 1S -0.00006 -0.00013 0.00002 0.00020 0.00002 123 2S -0.00005 -0.00033 0.00053 0.00281 0.00007 124 17 H 1S -0.00016 -0.00012 -0.00013 0.00026 -0.00008 125 2S -0.00025 -0.00060 -0.00058 0.00271 -0.00014 126 18 H 1S -0.00009 0.00002 0.00022 -0.00010 -0.00015 127 2S 0.00000 0.00029 0.00249 -0.00036 0.00018 128 19 H 1S -0.00008 -0.00008 0.00025 0.00004 -0.00013 129 2S -0.00010 -0.00041 0.00247 0.00051 0.00013 130 20 H 1S 0.00001 0.00002 -0.00017 0.00002 0.00013 131 2S 0.00018 0.00013 -0.00010 0.00019 0.00249 132 21 H 1S 0.00000 0.00001 -0.00018 -0.00003 0.00013 133 2S -0.00021 -0.00006 -0.00009 -0.00013 0.00262 134 22 H 1S -0.00001 0.00000 -0.00017 0.00003 0.00013 135 2S -0.00021 -0.00014 -0.00021 -0.00020 0.00261 6 7 8 9 10 O O O O O Eigenvalues -- -11.21028 -11.20771 -1.21959 -1.02269 -1.01722 1 1 C 1S -0.00099 0.00012 -0.02396 0.05473 -0.10417 2 2S 0.00003 0.00001 0.04623 -0.10122 0.19332 3 2PX -0.00001 -0.00004 0.01515 -0.00577 0.01869 4 2PY 0.00004 -0.00003 0.01593 -0.01417 0.01713 5 2PZ 0.00000 -0.00001 0.01486 -0.01769 0.03469 6 3S -0.00032 -0.00023 0.02494 -0.08849 0.16854 7 3PX 0.00000 0.00006 -0.00073 -0.00127 0.00058 8 3PY -0.00035 0.00002 0.00031 -0.00144 0.00010 9 3PZ -0.00008 -0.00004 0.00359 -0.00135 0.00185 10 4XX 0.00005 -0.00001 0.00158 -0.00176 0.00443 11 4YY -0.00001 -0.00002 0.00198 -0.00266 0.00421 12 4ZZ 0.00005 -0.00001 0.00291 -0.00346 0.00671 13 4XY 0.00000 -0.00001 0.00146 -0.00072 0.00141 14 4XZ -0.00001 -0.00001 0.00221 -0.00125 0.00221 15 4YZ -0.00001 0.00000 0.00242 -0.00134 0.00259 16 2 C 1S 0.00011 -0.00005 -0.07502 0.05641 -0.10618 17 2S -0.00010 -0.00012 0.13947 -0.10696 0.19997 18 2PX 0.00004 0.00004 0.05168 0.02333 -0.01221 19 2PY -0.00012 0.00004 0.04479 -0.00104 -0.03216 20 2PZ 0.00001 0.00002 -0.02525 0.01573 -0.02637 21 3S 0.00063 0.00084 0.07085 -0.08907 0.17078 22 3PX -0.00011 0.00025 -0.00104 0.00903 -0.00947 23 3PY 0.00037 0.00011 -0.00153 0.00189 -0.01353 24 3PZ -0.00020 -0.00021 0.00104 0.00428 -0.00758 25 4XX -0.00001 0.00000 0.00738 -0.00007 0.00383 26 4YY -0.00008 -0.00001 0.00522 -0.00351 0.00236 27 4ZZ -0.00007 -0.00003 -0.00143 -0.00311 0.00567 28 4XY 0.00001 0.00004 0.00921 -0.00006 0.00019 29 4XZ -0.00003 -0.00001 -0.00438 -0.00133 0.00335 30 4YZ 0.00002 0.00000 -0.00417 -0.00177 0.00331 31 3 N 1S 0.00000 -0.00002 -0.16404 -0.00445 0.00002 32 2S -0.00004 -0.00014 0.33309 0.00947 -0.00014 33 2PX 0.00009 -0.00011 -0.01526 0.10890 -0.02799 34 2PY -0.00006 -0.00005 -0.02367 -0.03725 -0.09963 35 2PZ 0.00000 0.00004 -0.05153 -0.01163 0.04568 36 3S -0.00067 0.00011 0.35606 0.01025 0.00054 37 3PX -0.00038 0.00053 -0.01081 0.04264 -0.01240 38 3PY 0.00037 0.00029 -0.01646 -0.01475 -0.04242 39 3PZ 0.00005 -0.00031 -0.03722 -0.00540 0.02064 40 4XX -0.00004 0.00000 0.00661 0.00245 0.00412 41 4YY 0.00002 -0.00008 0.00522 -0.00243 0.00107 42 4ZZ 0.00000 -0.00009 -0.00200 0.00005 -0.00494 43 4XY -0.00005 -0.00003 -0.00172 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134 22 H 1S 0.07732 0.12818 0.06086 0.05634 0.01402 135 2S 0.01926 0.16894 0.10028 0.23583 0.05351 66 67 68 69 70 V V V V V Eigenvalues -- 1.05665 1.07209 1.10874 1.13123 1.13626 1 1 C 1S 0.03881 0.01674 -0.02873 0.00270 0.01014 2 2S 0.07881 0.04158 -0.18270 -0.18713 -0.02837 3 2PX -0.11572 -0.07114 -0.13523 -0.17927 0.06446 4 2PY -0.14167 0.03476 -0.10491 -0.03300 -0.27096 5 2PZ 0.05456 -0.00523 0.17417 0.25104 0.17775 6 3S -0.73624 -0.17991 0.15826 0.11919 -0.01494 7 3PX 0.39881 0.28848 0.16136 0.12370 0.03616 8 3PY 0.60643 -0.03839 -0.18772 0.25052 0.43552 9 3PZ 0.06679 0.11456 -0.66819 -0.53419 -0.24285 10 4XX 0.02211 0.01075 -0.03945 -0.02936 0.01227 11 4YY 0.01253 0.00822 -0.03075 -0.00804 -0.03385 12 4ZZ 0.00311 0.00313 -0.00755 -0.01374 0.02227 13 4XY 0.05129 0.01598 -0.05819 -0.03349 -0.02438 14 4XZ -0.04333 -0.02726 -0.01425 -0.02157 0.02929 15 4YZ -0.04370 0.01106 0.00106 -0.01403 -0.02034 16 2 C 1S 0.01327 0.01454 -0.02426 0.00454 -0.00221 17 2S 0.15873 0.02943 -0.37379 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0.00954 0.04751 58 4XY 0.03392 0.00038 -0.01065 0.03085 0.04250 59 4XZ 0.00364 -0.04784 0.03417 -0.02260 0.01670 60 4YZ -0.01544 -0.02611 0.01086 0.00717 0.03814 61 5 C 1S -0.02966 0.01660 -0.02807 -0.02591 -0.00529 62 2S -0.09449 -0.08690 -0.15463 -0.05960 0.03188 63 2PX -0.00161 -0.00489 0.09323 -0.14350 -0.07869 64 2PY -0.15670 0.18200 -0.11329 0.27816 0.09127 65 2PZ -0.01439 -0.14964 0.23889 0.01466 0.05322 66 3S -0.39972 0.18644 0.57121 -0.05549 0.16036 67 3PX 0.50845 -0.09536 0.13021 0.64768 0.08742 68 3PY 0.75604 -0.77527 0.14895 -0.18559 -0.18346 69 3PZ 0.12538 0.55118 -0.34477 0.09417 -0.03148 70 4XX -0.06693 0.02943 -0.03625 0.01602 0.02997 71 4YY -0.00058 -0.03173 0.01442 -0.04665 -0.01123 72 4ZZ -0.00709 0.00298 -0.02288 -0.01306 -0.00640 73 4XY -0.04421 -0.02657 0.04346 -0.05099 0.00923 74 4XZ -0.01146 0.03924 -0.00089 -0.01621 -0.01234 75 4YZ -0.00125 0.01026 -0.04674 0.02233 0.00799 76 6 H 1S -0.12599 0.15822 -0.37141 0.03052 0.01976 77 2S -0.03579 -0.16302 0.03436 -0.53841 -0.18397 78 7 H 1S -0.10515 -0.02129 0.06500 -0.29688 -0.11202 79 2S -0.33580 0.60154 -0.41293 0.19385 0.07526 80 8 H 1S -0.15242 0.13862 -0.23161 -0.16131 -0.02991 81 2S -0.20917 -0.24356 0.13824 -0.04700 0.09412 82 9 H 1S -0.16568 0.20762 -0.20537 -0.04977 -0.28301 83 2S 0.08788 0.82327 -0.02727 -0.00961 0.66585 84 10 H 1S -0.08764 0.09736 -0.18698 0.14124 0.19513 85 2S 0.32117 -0.39017 -0.19948 -0.44780 -0.69232 86 11 C 1S -0.01194 -0.02806 -0.02749 -0.00447 0.02831 87 2S 0.05451 -0.00453 -0.47069 -0.15146 -0.07202 88 2PX -0.31577 0.30932 -0.00307 0.38880 -0.03560 89 2PY -0.32668 -0.43296 -0.25896 0.30388 0.14575 90 2PZ -0.17031 -0.30385 -0.10415 0.32332 0.07660 91 3S 0.09713 0.43499 1.25173 0.38609 0.50950 92 3PX 0.96317 -0.70802 0.13267 -0.95354 0.12710 93 3PY 0.75706 1.43239 0.44720 -0.65176 -0.23339 94 3PZ 0.25705 0.68669 -0.05933 -0.55947 0.22402 95 4XX -0.01950 -0.01695 -0.03139 -0.05956 -0.03599 96 4YY 0.00475 0.00189 0.00810 -0.02349 0.02998 97 4ZZ 0.01456 -0.00835 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0.26009 -0.06375 -0.08109 0.17501 0.52691 118 14 H 1S 0.06427 -0.06719 -0.07877 0.13787 0.26301 119 2S -0.28935 -0.54133 -0.31738 -0.24166 -0.46221 120 15 H 1S 0.02091 -0.23318 -0.21944 -0.07201 0.15457 121 2S 0.11459 0.01892 -0.07876 0.28052 -0.02199 122 16 H 1S -0.10749 -0.31492 -0.14778 -0.23789 -0.03243 123 2S -0.57225 -0.08291 -0.41566 0.85801 0.14250 124 17 H 1S -0.08630 -0.06783 -0.30223 0.34249 0.27208 125 2S 0.37328 0.30217 0.01289 -1.04537 -0.19921 126 18 H 1S 0.27218 0.01842 -0.13605 -0.14861 0.33249 127 2S 0.31950 -0.08489 -0.34224 0.77196 -0.91549 128 19 H 1S 0.22361 0.14612 -0.13447 0.20236 -0.41190 129 2S 0.07505 0.25920 0.19697 -0.90944 1.02482 130 20 H 1S 0.48646 0.17586 -0.32807 -0.02477 -0.03769 131 2S 0.17789 0.04343 0.24339 0.25481 0.31101 132 21 H 1S 0.10037 -0.02517 -0.06345 0.09093 0.17599 133 2S 0.17864 0.28362 -0.24763 -0.30021 -0.41047 134 22 H 1S 0.08905 0.11355 -0.01066 0.11088 0.03932 135 2S 0.36526 -0.11503 -0.51675 -0.25268 0.13361 71 72 73 74 75 V V V V V Eigenvalues -- 1.14539 1.16418 1.16923 1.17485 1.18130 1 1 C 1S -0.00863 -0.00412 -0.00039 0.01503 0.01706 2 2S 0.01921 0.08391 0.08176 -0.16657 0.20719 3 2PX 0.22314 -0.24758 0.30967 0.05415 -0.32153 4 2PY -0.22424 -0.14955 -0.37560 -0.14240 -0.31741 5 2PZ 0.01024 0.15300 -0.01325 0.23419 0.40032 6 3S -0.04269 -0.09714 -0.19087 0.27681 -0.44952 7 3PX -0.39364 0.17486 -0.51211 -0.06865 0.45247 8 3PY 0.12340 0.31035 0.76956 0.17854 0.57288 9 3PZ 0.00909 -0.21881 -0.10586 -0.11753 -0.41126 10 4XX -0.01275 -0.01397 -0.02234 -0.00553 0.01347 11 4YY 0.00414 -0.00742 -0.00109 0.00605 -0.01361 12 4ZZ 0.00112 0.03922 0.04340 -0.02555 0.05130 13 4XY -0.03193 -0.07973 0.04861 -0.06046 -0.12035 14 4XZ 0.06130 0.02086 0.08999 0.03649 0.04660 15 4YZ -0.05715 0.03403 -0.09489 -0.03292 0.02196 16 2 C 1S 0.00594 -0.01120 -0.00986 0.01310 0.01396 17 2S -0.27160 0.12603 0.32732 -0.16924 0.28467 18 2PX 0.17389 -0.30090 -0.13233 0.03002 -0.09325 19 2PY -0.14581 0.25980 0.03680 -0.07652 -0.08464 20 2PZ 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0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00000 0.00000 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S 0.00000 0.00001 0.00000 0.00003 0.00001 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 3S 0.28746 107 3PX 0.00000 0.10148 108 3PY 0.00000 0.00000 0.10561 109 3PZ 0.00000 0.00000 0.00000 0.11510 110 4XX 0.00320 0.00000 0.00000 0.00000 0.00197 111 4YY 0.00392 0.00000 0.00000 0.00000 -0.00011 112 4ZZ 0.00436 0.00000 0.00000 0.00000 -0.00043 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 0.03753 0.00125 0.04595 0.02363 -0.00094 117 2S 0.01846 0.00129 0.04395 0.02258 -0.00269 118 14 H 1S 0.03714 0.05168 0.01976 0.00013 0.00612 119 2S 0.01835 0.04935 0.01940 0.00013 0.00557 120 15 H 1S 0.03867 0.00586 0.00565 0.06124 -0.00088 121 2S 0.01477 0.00475 0.00561 0.05647 -0.00252 122 16 H 1S -0.00202 -0.00479 0.00010 -0.00086 0.00010 123 2S -0.00493 -0.01367 0.00034 -0.00198 0.00081 124 17 H 1S -0.00312 -0.00065 -0.00185 -0.00346 -0.00001 125 2S -0.01183 -0.00201 -0.00536 -0.01038 -0.00049 126 18 H 1S 0.00000 -0.00009 -0.00003 0.00000 0.00000 127 2S 0.00102 -0.00033 0.00004 0.00015 -0.00003 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00009 -0.00003 -0.00003 -0.00002 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00001 0.00000 -0.00002 0.00000 0.00000 132 21 H 1S -0.00001 -0.00001 -0.00004 0.00001 0.00000 133 2S 0.00000 -0.00001 -0.00004 0.00014 0.00000 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00001 0.00000 0.00003 0.00000 0.00000 111 112 113 114 115 111 4YY 0.00109 112 4ZZ -0.00009 0.00218 113 4XY 0.00000 0.00000 0.00197 114 4XZ 0.00000 0.00000 0.00000 0.00082 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00202 116 13 H 1S 0.00465 0.00048 0.00037 0.00018 0.00457 117 2S 0.00418 0.00017 0.00008 0.00004 0.00091 118 14 H 1S -0.00006 -0.00100 0.00413 0.00006 0.00002 119 2S -0.00072 -0.00313 0.00082 0.00002 0.00000 120 15 H 1S -0.00076 0.00782 0.00013 0.00132 0.00152 121 2S -0.00190 0.00635 0.00002 0.00025 0.00031 122 16 H 1S -0.00001 -0.00001 -0.00001 0.00003 0.00000 123 2S -0.00025 -0.00022 -0.00005 0.00005 -0.00001 124 17 H 1S 0.00000 0.00005 0.00000 0.00000 0.00004 125 2S -0.00004 0.00073 -0.00003 -0.00007 0.00015 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00002 0.00001 0.00000 0.00000 0.00001 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00000 0.00000 0.00000 0.00000 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00000 0.00000 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S 0.00000 0.00000 0.00000 0.00000 0.00000 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 13 H 1S 0.20758 117 2S 0.10210 0.12660 118 14 H 1S -0.00042 -0.00581 0.20897 119 2S -0.00618 -0.01620 0.10333 0.12997 120 15 H 1S -0.00039 -0.00558 -0.00042 -0.00602 0.20614 121 2S -0.00501 -0.01271 -0.00581 -0.01612 0.09804 122 16 H 1S -0.00001 -0.00062 0.00000 0.00033 0.00000 123 2S -0.00064 -0.00262 0.00031 0.00332 -0.00035 124 17 H 1S 0.00000 -0.00005 -0.00001 -0.00059 0.00000 125 2S -0.00011 0.00069 -0.00056 -0.00331 0.00031 126 18 H 1S 0.00000 0.00001 -0.00002 -0.00048 0.00000 127 2S 0.00000 0.00008 -0.00037 -0.00163 0.00003 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00000 0.00000 0.00000 0.00009 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00001 0.00000 132 21 H 1S 0.00000 0.00000 0.00000 0.00006 0.00000 133 2S 0.00000 0.00000 0.00006 0.00071 0.00000 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 121 122 123 124 125 121 2S 0.12368 122 16 H 1S -0.00050 0.21307 123 2S -0.00256 0.10335 0.12939 124 17 H 1S 0.00038 -0.00052 -0.00757 0.21195 125 2S 0.00426 -0.00868 -0.02546 0.11575 0.17605 126 18 H 1S -0.00008 0.00000 0.00000 0.00000 -0.00003 127 2S -0.00032 0.00000 -0.00005 -0.00001 -0.00043 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 129 2S -0.00010 0.00000 -0.00007 -0.00001 -0.00030 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00000 -0.00012 132 21 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00028 133 2S -0.00003 0.00000 0.00007 -0.00037 -0.00172 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 -0.00003 0.00001 -0.00001 126 127 128 129 130 126 18 H 1S 0.21190 127 2S 0.10172 0.12607 128 19 H 1S -0.00040 -0.00569 0.21158 129 2S -0.00559 -0.01489 0.10257 0.12759 130 20 H 1S -0.00001 -0.00026 -0.00001 -0.00036 0.20699 131 2S -0.00021 -0.00036 -0.00027 -0.00086 0.10244 132 21 H 1S -0.00001 -0.00044 0.00000 0.00030 -0.00040 133 2S -0.00043 -0.00210 0.00032 0.00322 -0.00597 134 22 H 1S 0.00000 0.00030 0.00000 -0.00039 -0.00040 135 2S 0.00031 0.00316 -0.00038 -0.00180 -0.00580 131 132 133 134 135 131 2S 0.12916 132 21 H 1S -0.00567 0.20805 133 2S -0.01552 0.10223 0.12768 134 22 H 1S -0.00560 -0.00042 -0.00601 0.20772 135 2S -0.01509 -0.00597 -0.01610 0.10155 0.12602 Gross orbital populations: 1 1 1 C 1S 1.99662 2 2S 0.62526 3 2PX 0.68595 4 2PY 0.68454 5 2PZ 0.68749 6 3S 0.65337 7 3PX 0.37674 8 3PY 0.36954 9 3PZ 0.33948 10 4XX 0.01347 11 4YY 0.01231 12 4ZZ 0.01178 13 4XY 0.01502 14 4XZ 0.01289 15 4YZ 0.01401 16 2 C 1S 1.99690 17 2S 0.63181 18 2PX 0.66033 19 2PY 0.65955 20 2PZ 0.67609 21 3S 0.57088 22 3PX 0.26952 23 3PY 0.28045 24 3PZ 0.28922 25 4XX 0.01359 26 4YY 0.01154 27 4ZZ 0.01116 28 4XY 0.02124 29 4XZ 0.01720 30 4YZ 0.01870 31 3 N 1S 1.99578 32 2S 0.74452 33 2PX 0.73841 34 2PY 0.76738 35 2PZ 0.92893 36 3S 0.87754 37 3PX 0.40357 38 3PY 0.43447 39 3PZ 0.62581 40 4XX 0.01212 41 4YY 0.00827 42 4ZZ -0.00539 43 4XY 0.01532 44 4XZ 0.00802 45 4YZ 0.00947 46 4 C 1S 1.99689 47 2S 0.63393 48 2PX 0.63688 49 2PY 0.67347 50 2PZ 0.68429 51 3S 0.56143 52 3PX 0.18271 53 3PY 0.31235 54 3PZ 0.34139 55 4XX 0.01819 56 4YY 0.01720 57 4ZZ 0.02341 58 4XY 0.01425 59 4XZ 0.00890 60 4YZ 0.01199 61 5 C 1S 1.99664 62 2S 0.62879 63 2PX 0.67790 64 2PY 0.68485 65 2PZ 0.69374 66 3S 0.64546 67 3PX 0.30085 68 3PY 0.36271 69 3PZ 0.40006 70 4XX 0.01545 71 4YY 0.01704 72 4ZZ 0.02238 73 4XY 0.01132 74 4XZ 0.00449 75 4YZ 0.00919 76 6 H 1S 0.52444 77 2S 0.32238 78 7 H 1S 0.52656 79 2S 0.31636 80 8 H 1S 0.52257 81 2S 0.30668 82 9 H 1S 0.53237 83 2S 0.30860 84 10 H 1S 0.53072 85 2S 0.33417 86 11 C 1S 1.99687 87 2S 0.63324 88 2PX 0.69244 89 2PY 0.64800 90 2PZ 0.65797 91 3S 0.55671 92 3PX 0.31662 93 3PY 0.23636 94 3PZ 0.28006 95 4XX 0.01537 96 4YY 0.01441 97 4ZZ 0.01991 98 4XY 0.01835 99 4XZ 0.01028 100 4YZ 0.01569 101 12 C 1S 1.99664 102 2S 0.62732 103 2PX 0.68554 104 2PY 0.68252 105 2PZ 0.69036 106 3S 0.65206 107 3PX 0.33373 108 3PY 0.35722 109 3PZ 0.38504 110 4XX 0.01754 111 4YY 0.01450 112 4ZZ 0.01935 113 4XY 0.01176 114 4XZ 0.00522 115 4YZ 0.01148 116 13 H 1S 0.52402 117 2S 0.31648 118 14 H 1S 0.52661 119 2S 0.31526 120 15 H 1S 0.52166 121 2S 0.30420 122 16 H 1S 0.53346 123 2S 0.30150 124 17 H 1S 0.53107 125 2S 0.33590 126 18 H 1S 0.53186 127 2S 0.29857 128 19 H 1S 0.53118 129 2S 0.30491 130 20 H 1S 0.52283 131 2S 0.31762 132 21 H 1S 0.52493 133 2S 0.31375 134 22 H 1S 0.52438 135 2S 0.31335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.191098 0.316689 -0.064907 -0.004940 -0.000137 0.000011 2 C 0.316689 4.915048 0.289513 -0.058247 0.004112 -0.000089 3 N -0.064907 0.289513 7.206480 0.264545 -0.065138 0.004041 4 C -0.004940 -0.058247 0.264545 4.934123 0.350485 -0.038018 5 C -0.000137 0.004112 -0.065138 0.350485 5.111459 0.386258 6 H 0.000011 -0.000089 0.004041 -0.038018 0.386258 0.549490 7 H -0.000006 -0.000101 -0.002022 -0.034621 0.392263 -0.028552 8 H 0.000016 -0.000087 0.002645 -0.038075 0.387711 -0.024285 9 H -0.001457 -0.004859 -0.044630 0.411800 -0.038640 -0.003020 10 H 0.002602 -0.001016 -0.050825 0.393091 -0.052762 0.001055 11 C -0.004509 -0.056224 0.268572 -0.058613 -0.004281 -0.000029 12 C -0.001135 -0.004694 -0.060584 0.005348 -0.000032 0.000001 13 H 0.000012 0.000112 0.003546 -0.000108 0.000002 0.000000 14 H -0.000067 -0.000500 -0.002061 -0.000149 -0.000004 0.000000 15 H 0.000221 -0.000667 0.003280 -0.000165 0.000005 0.000000 16 H -0.000250 0.004858 -0.046175 -0.003769 -0.000291 -0.000052 17 H 0.004065 -0.004603 -0.053385 -0.005808 -0.000112 0.000029 18 H -0.053217 0.414915 -0.043549 0.005334 -0.000090 0.000001 19 H -0.051563 0.415054 -0.045165 -0.006795 0.000038 -0.000020 20 H 0.385021 -0.032381 0.003724 0.000001 0.000004 0.000000 21 H 0.390270 -0.033874 -0.001667 -0.000094 -0.000018 0.000000 22 H 0.390660 -0.034781 -0.001999 0.001957 0.000035 0.000001 7 8 9 10 11 12 1 C -0.000006 0.000016 -0.001457 0.002602 -0.004509 -0.001135 2 C -0.000101 -0.000087 -0.004859 -0.001016 -0.056224 -0.004694 3 N -0.002022 0.002645 -0.044630 -0.050825 0.268572 -0.060584 4 C -0.034621 -0.038075 0.411800 0.393091 -0.058613 0.005348 5 C 0.392263 0.387711 -0.038640 -0.052762 -0.004281 -0.000032 6 H -0.028552 -0.024285 -0.003020 0.001055 -0.000029 0.000001 7 H 0.543519 -0.027391 0.003902 -0.003305 -0.000552 0.000012 8 H -0.027391 0.527225 -0.003458 0.004742 0.000306 -0.000066 9 H 0.003902 -0.003458 0.549387 -0.036341 0.005201 -0.000127 10 H -0.003305 0.004742 -0.036341 0.608833 -0.006490 -0.000238 11 C -0.000552 0.000306 0.005201 -0.006490 4.923487 0.348040 12 C 0.000012 -0.000066 -0.000127 -0.000238 0.348040 5.117410 13 H 0.000007 0.000001 0.000002 0.000009 -0.036692 0.390788 14 H -0.000002 0.000001 0.000003 -0.000003 -0.034961 0.393059 15 H 0.000016 0.000018 -0.000002 0.000028 -0.038797 0.387038 16 H -0.000377 -0.000108 0.000065 -0.001607 0.415232 -0.036080 17 H 0.000135 0.000060 -0.000204 0.008862 0.391968 -0.049040 18 H 0.000005 -0.000021 0.000287 -0.000336 -0.004829 0.000440 19 H -0.000005 0.000017 0.002472 -0.000138 0.005076 0.000026 20 H 0.000000 0.000000 -0.000043 -0.000073 0.000079 -0.000009 21 H 0.000000 0.000000 0.000051 0.000034 0.000419 0.000081 22 H 0.000002 -0.000002 0.000587 -0.001230 -0.000126 0.000042 13 14 15 16 17 18 1 C 0.000012 -0.000067 0.000221 -0.000250 0.004065 -0.053217 2 C 0.000112 -0.000500 -0.000667 0.004858 -0.004603 0.414915 3 N 0.003546 -0.002061 0.003280 -0.046175 -0.053385 -0.043549 4 C -0.000108 -0.000149 -0.000165 -0.003769 -0.005808 0.005334 5 C 0.000002 -0.000004 0.000005 -0.000291 -0.000112 -0.000090 6 H 0.000000 0.000000 0.000000 -0.000052 0.000029 0.000001 7 H 0.000007 -0.000002 0.000016 -0.000377 0.000135 0.000005 8 H 0.000001 0.000001 0.000018 -0.000108 0.000060 -0.000021 9 H 0.000002 0.000003 -0.000002 0.000065 -0.000204 0.000287 10 H 0.000009 -0.000003 0.000028 -0.001607 0.008862 -0.000336 11 C -0.036692 -0.034961 -0.038797 0.415232 0.391968 -0.004829 12 C 0.390788 0.393059 0.387038 -0.036080 -0.049040 0.000440 13 H 0.538376 -0.028608 -0.023680 -0.003888 0.000535 0.000090 14 H -0.028608 0.545599 -0.028358 0.003964 -0.004465 -0.002497 15 H -0.023680 -0.028358 0.525894 -0.003413 0.004947 -0.000367 16 H -0.003888 0.003964 -0.003413 0.549166 -0.042243 -0.000053 17 H 0.000535 -0.004465 0.004947 -0.042243 0.619511 -0.000465 18 H 0.000090 -0.002497 -0.000367 -0.000053 -0.000465 0.541411 19 H 0.000000 0.000099 -0.000100 -0.000073 -0.000313 -0.026576 20 H -0.000001 0.000011 -0.000002 0.000004 -0.000125 -0.000843 21 H -0.000004 0.000833 -0.000034 0.000077 -0.002383 -0.002980 22 H 0.000001 -0.000022 -0.000002 -0.000029 -0.000001 0.003767 19 20 21 22 1 C -0.051563 0.385021 0.390270 0.390660 2 C 0.415054 -0.032381 -0.033874 -0.034781 3 N -0.045165 0.003724 -0.001667 -0.001999 4 C -0.006795 0.000001 -0.000094 0.001957 5 C 0.000038 0.000004 -0.000018 0.000035 6 H -0.000020 0.000000 0.000000 0.000001 7 H -0.000005 0.000000 0.000000 0.000002 8 H 0.000017 0.000000 0.000000 -0.000002 9 H 0.002472 -0.000043 0.000051 0.000587 10 H -0.000138 -0.000073 0.000034 -0.001230 11 C 0.005076 0.000079 0.000419 -0.000126 12 C 0.000026 -0.000009 0.000081 0.000042 13 H 0.000000 -0.000001 -0.000004 0.000001 14 H 0.000099 0.000011 0.000833 -0.000022 15 H -0.000100 -0.000002 -0.000034 -0.000002 16 H -0.000073 0.000004 0.000077 -0.000029 17 H -0.000313 -0.000125 -0.002383 -0.000001 18 H -0.026576 -0.000843 -0.002980 0.003767 19 H 0.544301 -0.001497 0.003836 -0.002577 20 H -0.001497 0.541044 -0.027570 -0.026895 21 H 0.003836 -0.027570 0.540200 -0.028496 22 H -0.002577 -0.026895 -0.028496 0.536841 Mulliken charges: 1 1 C -0.498477 2 C -0.128179 3 N -0.564239 4 C -0.117283 5 C -0.470868 6 H 0.153178 7 H 0.157075 8 H 0.170754 9 H 0.159024 10 H 0.135110 11 C -0.112277 12 C -0.490279 13 H 0.159501 14 H 0.158129 15 H 0.174139 16 H 0.165042 17 H 0.133035 18 H 0.169573 19 H 0.163904 20 H 0.159550 21 H 0.161318 22 H 0.162267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015342 2 C 0.205298 3 N -0.564239 4 C 0.176852 5 C 0.010140 11 C 0.185800 12 C 0.001491 Electronic spatial extent (au): = 1001.3645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2555 Y= -0.3630 Z= -0.6123 Tot= 0.7563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.3263 YY= -46.7905 ZZ= -48.8759 XY= -0.4293 XZ= -0.7872 YZ= -1.3026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3379 YY= 0.8737 ZZ= -1.2117 XY= -0.4293 XZ= -0.7872 YZ= -1.3026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8733 YYY= 0.6173 ZZZ= 1.0565 XYY= 1.5803 XXY= -1.7708 XXZ= 0.9979 XZZ= -0.1968 YZZ= -0.1498 YYZ= 0.7467 XYZ= 0.6845 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -738.2942 YYYY= -510.4494 ZZZZ= -148.7211 XXXY= -2.4028 XXXZ= -3.8037 YYYX= 0.5435 YYYZ= -7.3270 ZZZX= 0.6809 ZZZY= -0.2779 XXYY= -208.2570 XXZZ= -146.6147 YYZZ= -108.4936 XXYZ= -2.8512 YYXZ= -1.5152 ZZXY= -1.2587 N-N= 3.391658669598D+02 E-N=-1.354052696125D+03 KE= 2.899794148779D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.539929 22.084096 2 O -11.242909 16.008550 3 O -11.242259 16.008600 4 O -11.241972 16.008179 5 O -11.210937 16.003200 6 O -11.210284 16.003338 7 O -11.207711 16.003354 8 O -1.219594 1.647968 9 O -1.022695 1.327975 10 O -1.017219 1.345910 11 O -0.954480 1.409361 12 O -0.858970 1.285787 13 O -0.837651 1.334689 14 O -0.754131 1.340379 15 O -0.657148 0.959802 16 O -0.638895 1.038579 17 O -0.616394 1.018258 18 O -0.598077 0.981221 19 O -0.565877 1.042058 20 O -0.550077 1.123884 21 O -0.540926 1.057666 22 O -0.520003 1.128823 23 O -0.513809 1.121083 24 O -0.504511 1.121711 25 O -0.493046 1.103696 26 O -0.477358 1.193936 27 O -0.463798 1.336373 28 O -0.455850 1.282014 29 O -0.342192 1.669217 30 V 0.221984 0.830931 31 V 0.247020 0.837134 32 V 0.264749 0.858627 33 V 0.272999 0.843429 34 V 0.298465 0.847053 35 V 0.308715 0.908366 36 V 0.310380 0.859069 37 V 0.315044 0.896364 38 V 0.318834 0.839673 39 V 0.336425 0.926714 40 V 0.337126 0.853241 41 V 0.349453 0.915129 42 V 0.374537 1.129123 43 V 0.376333 1.296184 44 V 0.380954 1.051542 45 V 0.398937 1.114279 46 V 0.424072 1.284721 47 V 0.431489 1.297524 48 V 0.452415 1.315924 49 V 0.462380 1.304114 50 V 0.482272 1.349789 51 V 0.702267 1.642363 52 V 0.714876 1.729910 53 V 0.728175 1.752368 54 V 0.758935 1.881083 55 V 0.759334 1.747124 56 V 0.762254 1.872964 57 V 0.801459 1.816859 58 V 0.815635 1.943078 59 V 0.833651 2.052045 60 V 0.885439 2.599719 61 V 0.925089 2.581343 62 V 0.934058 2.654832 63 V 0.949563 2.709026 64 V 0.961015 2.511289 65 V 0.980112 2.278508 66 V 1.056646 2.406563 67 V 1.072095 2.576621 68 V 1.108738 2.273360 69 V 1.131226 2.718479 70 V 1.136259 2.812763 71 V 1.145390 2.685882 72 V 1.164177 2.696447 73 V 1.169226 2.688581 74 V 1.174852 2.706386 75 V 1.181302 2.628559 76 V 1.187846 2.765334 77 V 1.193644 2.635302 78 V 1.214719 2.595372 79 V 1.236249 2.699693 80 V 1.251726 2.601865 81 V 1.256939 2.759219 82 V 1.271403 2.665354 83 V 1.289712 2.735981 84 V 1.313705 2.514136 85 V 1.318201 2.399958 86 V 1.344217 2.498493 87 V 1.377913 2.504949 88 V 1.471772 2.427679 89 V 1.555632 2.520485 90 V 1.625769 2.500043 91 V 1.684886 2.595233 92 V 1.702328 2.591561 93 V 1.783345 2.563228 94 V 1.868220 2.701631 95 V 1.885063 2.741796 96 V 1.928314 2.800641 97 V 1.988278 2.881674 98 V 2.010951 2.983972 99 V 2.081657 3.007712 100 V 2.153153 3.083232 101 V 2.208129 3.230264 102 V 2.240808 3.441335 103 V 2.273414 3.325534 104 V 2.285360 3.329482 105 V 2.305253 3.331676 106 V 2.318997 3.358262 107 V 2.348585 3.326065 108 V 2.358521 3.598560 109 V 2.370310 3.343729 110 V 2.468846 3.547529 111 V 2.506334 3.582387 112 V 2.520576 3.596353 113 V 2.583948 3.710178 114 V 2.639128 3.701323 115 V 2.649633 3.701569 116 V 2.672108 3.716844 117 V 2.672551 3.730819 118 V 2.682681 3.698467 119 V 2.699873 3.715964 120 V 2.708501 3.727101 121 V 2.794500 3.873282 122 V 2.846715 4.022228 123 V 2.922414 4.218420 124 V 2.971481 4.147490 125 V 3.071460 4.266112 126 V 3.155886 4.363370 127 V 3.213830 4.505532 128 V 3.238441 4.568388 129 V 4.472312 10.366842 130 V 4.634266 10.270904 131 V 4.640827 10.275273 132 V 4.672654 10.344442 133 V 4.851646 10.388743 134 V 4.870079 10.407844 135 V 4.940394 10.337810 Total kinetic energy from orbitals= 2.899794148779D+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: Triethylamine (C6H15N) Storage needed: 56284 in NPA, 73804 in NBO ( 33551792 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -11.07141 2 C 1 S Val( 2S) 1.10181 -0.28095 3 C 1 S Ryd( 3S) 0.00048 1.47271 4 C 1 S Ryd( 4S) 0.00001 4.66197 5 C 1 px Val( 2p) 1.20215 -0.06044 6 C 1 px Ryd( 3p) 0.00148 0.87967 7 C 1 py Val( 2p) 1.19232 -0.05951 8 C 1 py Ryd( 3p) 0.00146 0.87226 9 C 1 pz Val( 2p) 1.15723 -0.05223 10 C 1 pz Ryd( 3p) 0.00106 0.80218 11 C 1 dxy Ryd( 3d) 0.00200 2.54195 12 C 1 dxz Ryd( 3d) 0.00166 2.49261 13 C 1 dyz Ryd( 3d) 0.00183 2.54072 14 C 1 dx2y2 Ryd( 3d) 0.00013 2.13793 15 C 1 dz2 Ryd( 3d) 0.00038 2.19511 16 C 2 S Cor( 1S) 1.99939 -11.10376 17 C 2 S Val( 2S) 1.00361 -0.21665 18 C 2 S Ryd( 3S) 0.00138 1.62394 19 C 2 S Ryd( 4S) 0.00003 4.73051 20 C 2 px Val( 2p) 1.03484 -0.01187 21 C 2 px Ryd( 3p) 0.00504 0.96308 22 C 2 py Val( 2p) 1.05039 -0.01793 23 C 2 py Ryd( 3p) 0.00560 0.98252 24 C 2 pz Val( 2p) 1.10000 -0.03521 25 C 2 pz Ryd( 3p) 0.00232 0.90341 26 C 2 dxy Ryd( 3d) 0.00267 2.58891 27 C 2 dxz Ryd( 3d) 0.00207 2.50234 28 C 2 dyz Ryd( 3d) 0.00229 2.55301 29 C 2 dx2y2 Ryd( 3d) 0.00049 2.28786 30 C 2 dz2 Ryd( 3d) 0.00071 2.29646 31 N 3 S Cor( 1S) 1.99946 -15.35347 32 N 3 S Val( 2S) 1.27879 -0.60044 33 N 3 S Ryd( 3S) 0.00150 1.78112 34 N 3 S Ryd( 4S) 0.00000 4.40150 35 N 3 px Val( 2p) 1.28258 -0.18806 36 N 3 px Ryd( 3p) 0.00260 1.36473 37 N 3 py Val( 2p) 1.33761 -0.20136 38 N 3 py Ryd( 3p) 0.00295 1.37861 39 N 3 pz Val( 2p) 1.66050 -0.28936 40 N 3 pz Ryd( 3p) 0.00596 1.28854 41 N 3 dxy Ryd( 3d) 0.00184 2.81450 42 N 3 dxz Ryd( 3d) 0.00124 2.50075 43 N 3 dyz Ryd( 3d) 0.00156 2.61350 44 N 3 dx2y2 Ryd( 3d) 0.00029 2.44631 45 N 3 dz2 Ryd( 3d) 0.00104 2.44885 46 C 4 S Cor( 1S) 1.99939 -11.10398 47 C 4 S Val( 2S) 1.00598 -0.21972 48 C 4 S Ryd( 3S) 0.00198 1.61067 49 C 4 S Ryd( 4S) 0.00003 4.73564 50 C 4 px Val( 2p) 0.91622 0.00872 51 C 4 px Ryd( 3p) 0.00249 0.92270 52 C 4 py Val( 2p) 1.10303 -0.03690 53 C 4 py Ryd( 3p) 0.00309 0.96158 54 C 4 pz Val( 2p) 1.16406 -0.04355 55 C 4 pz Ryd( 3p) 0.00480 0.99401 56 C 4 dxy Ryd( 3d) 0.00175 2.55766 57 C 4 dxz Ryd( 3d) 0.00098 2.33130 58 C 4 dyz Ryd( 3d) 0.00157 2.40716 59 C 4 dx2y2 Ryd( 3d) 0.00164 2.42674 60 C 4 dz2 Ryd( 3d) 0.00232 2.52845 61 C 5 S Cor( 1S) 1.99947 -11.06757 62 C 5 S Val( 2S) 1.09804 -0.27385 63 C 5 S Ryd( 3S) 0.00058 1.49622 64 C 5 S Ryd( 4S) 0.00001 4.67347 65 C 5 px Val( 2p) 1.11853 -0.04089 66 C 5 px Ryd( 3p) 0.00188 0.83297 67 C 5 py Val( 2p) 1.18458 -0.05030 68 C 5 py Ryd( 3p) 0.00174 0.84090 69 C 5 pz Val( 2p) 1.22631 -0.05882 70 C 5 pz Ryd( 3p) 0.00181 0.86799 71 C 5 dxy Ryd( 3d) 0.00146 2.50339 72 C 5 dxz Ryd( 3d) 0.00052 2.21981 73 C 5 dyz Ryd( 3d) 0.00123 2.34870 74 C 5 dx2y2 Ryd( 3d) 0.00101 2.33864 75 C 5 dz2 Ryd( 3d) 0.00181 2.51394 76 H 6 S Val( 1S) 0.78476 0.17254 77 H 6 S Ryd( 2S) 0.00067 0.83132 78 H 7 S Val( 1S) 0.79006 0.17356 79 H 7 S Ryd( 2S) 0.00069 0.88617 80 H 8 S Val( 1S) 0.77702 0.18646 81 H 8 S Ryd( 2S) 0.00119 0.83721 82 H 9 S Val( 1S) 0.78843 0.17460 83 H 9 S Ryd( 2S) 0.00128 0.85435 84 H 10 S Val( 1S) 0.81355 0.15522 85 H 10 S Ryd( 2S) 0.00218 0.87847 86 C 11 S Cor( 1S) 1.99939 -11.10244 87 C 11 S Val( 2S) 1.00306 -0.21663 88 C 11 S Ryd( 3S) 0.00203 1.59583 89 C 11 S Ryd( 4S) 0.00003 4.73695 90 C 11 px Val( 2p) 1.12429 -0.04257 91 C 11 px Ryd( 3p) 0.00459 1.01731 92 C 11 py Val( 2p) 0.99408 -0.00611 93 C 11 py Ryd( 3p) 0.00277 0.97237 94 C 11 pz Val( 2p) 1.06937 -0.01905 95 C 11 pz Ryd( 3p) 0.00260 0.88139 96 C 11 dxy Ryd( 3d) 0.00218 2.61116 97 C 11 dxz Ryd( 3d) 0.00124 2.39615 98 C 11 dyz Ryd( 3d) 0.00196 2.52280 99 C 11 dx2y2 Ryd( 3d) 0.00086 2.27376 100 C 11 dz2 Ryd( 3d) 0.00204 2.43905 101 C 12 S Cor( 1S) 1.99947 -11.06992 102 C 12 S Val( 2S) 1.09706 -0.27611 103 C 12 S Ryd( 3S) 0.00052 1.49942 104 C 12 S Ryd( 4S) 0.00001 4.67343 105 C 12 px Val( 2p) 1.15184 -0.04681 106 C 12 px Ryd( 3p) 0.00147 0.81064 107 C 12 py Val( 2p) 1.17781 -0.05531 108 C 12 py Ryd( 3p) 0.00194 0.88648 109 C 12 pz Val( 2p) 1.20782 -0.05923 110 C 12 pz Ryd( 3p) 0.00183 0.87314 111 C 12 dxy Ryd( 3d) 0.00156 2.49626 112 C 12 dxz Ryd( 3d) 0.00068 2.27991 113 C 12 dyz Ryd( 3d) 0.00153 2.44380 114 C 12 dx2y2 Ryd( 3d) 0.00084 2.30320 115 C 12 dz2 Ryd( 3d) 0.00141 2.40042 116 H 13 S Val( 1S) 0.78032 0.17521 117 H 13 S Ryd( 2S) 0.00061 0.82711 118 H 14 S Val( 1S) 0.78979 0.16971 119 H 14 S Ryd( 2S) 0.00076 0.88673 120 H 15 S Val( 1S) 0.77548 0.18392 121 H 15 S Ryd( 2S) 0.00125 0.84114 122 H 16 S Val( 1S) 0.78574 0.18484 123 H 16 S Ryd( 2S) 0.00141 0.89310 124 H 17 S Val( 1S) 0.81653 0.15422 125 H 17 S Ryd( 2S) 0.00228 0.89718 126 H 18 S Val( 1S) 0.78535 0.18625 127 H 18 S Ryd( 2S) 0.00136 0.88050 128 H 19 S Val( 1S) 0.78660 0.18046 129 H 19 S Ryd( 2S) 0.00123 0.84468 130 H 20 S Val( 1S) 0.77925 0.17274 131 H 20 S Ryd( 2S) 0.00071 0.82717 132 H 21 S Val( 1S) 0.78726 0.17072 133 H 21 S Ryd( 2S) 0.00077 0.88482 134 H 22 S Val( 1S) 0.78589 0.17183 135 H 22 S Ryd( 2S) 0.00074 0.87229 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.66347 1.99947 4.65351 0.01049 6.66347 C 2 -0.21085 1.99939 4.18885 0.02261 6.21085 N 3 -0.57794 1.99946 5.55948 0.01901 7.57794 C 4 -0.20932 1.99939 4.18929 0.02064 6.20932 C 5 -0.63898 1.99947 4.62746 0.01205 6.63898 H 6 0.21457 0.00000 0.78476 0.00067 0.78543 H 7 0.20925 0.00000 0.79006 0.00069 0.79075 H 8 0.22178 0.00000 0.77702 0.00119 0.77822 H 9 0.21029 0.00000 0.78843 0.00128 0.78971 H 10 0.18427 0.00000 0.81355 0.00218 0.81573 C 11 -0.21048 1.99939 4.19079 0.02030 6.21048 C 12 -0.64579 1.99947 4.63453 0.01179 6.64579 H 13 0.21908 0.00000 0.78032 0.00061 0.78092 H 14 0.20945 0.00000 0.78979 0.00076 0.79055 H 15 0.22327 0.00000 0.77548 0.00125 0.77673 H 16 0.21285 0.00000 0.78574 0.00141 0.78715 H 17 0.18118 0.00000 0.81653 0.00228 0.81882 H 18 0.21328 0.00000 0.78535 0.00136 0.78672 H 19 0.21217 0.00000 0.78660 0.00123 0.78783 H 20 0.22004 0.00000 0.77925 0.00071 0.77996 H 21 0.21198 0.00000 0.78726 0.00077 0.78802 H 22 0.21337 0.00000 0.78589 0.00074 0.78663 ======================================================================= * Total * 0.00000 13.99604 43.86993 0.13403 58.00000 Natural Population -------------------------------------------------------- Core 13.99604 ( 99.9717% of 14) Valence 43.86993 ( 99.7044% of 44) Natural Minimal Basis 57.86597 ( 99.7689% of 58) Natural Rydberg Basis 0.13403 ( 0.2311% of 58) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.55)3d( 0.01) C 2 [core]2S( 1.00)2p( 3.19)3p( 0.01)3d( 0.01) N 3 [core]2S( 1.28)2p( 4.28)3p( 0.01)3d( 0.01) C 4 [core]2S( 1.01)2p( 3.18)3p( 0.01)3d( 0.01) C 5 [core]2S( 1.10)2p( 3.53)3p( 0.01)3d( 0.01) H 6 1S( 0.78) H 7 1S( 0.79) H 8 1S( 0.78) H 9 1S( 0.79) H 10 1S( 0.81) C 11 [core]2S( 1.00)2p( 3.19)3p( 0.01)3d( 0.01) C 12 [core]2S( 1.10)2p( 3.54)3p( 0.01)3d( 0.01) H 13 1S( 0.78) H 14 1S( 0.79) H 15 1S( 0.78) H 16 1S( 0.79) H 17 1S( 0.82) H 18 1S( 0.79) H 19 1S( 0.79) H 20 1S( 0.78) H 21 1S( 0.79) H 22 1S( 0.79) 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 57.67766 0.32234 7 21 0 1 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99604 ( 99.972% of 14) Valence Lewis 43.68162 ( 99.276% of 44) ================== ============================ Total Lewis 57.67766 ( 99.444% of 58) ----------------------------------------------------- Valence non-Lewis 0.24482 ( 0.422% of 58) Rydberg non-Lewis 0.07752 ( 0.134% of 58) ================== ============================ Total non-Lewis 0.32234 ( 0.556% of 58) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99532) BD ( 1) C 1 - C 2 ( 50.80%) 0.7127* C 1 s( 28.08%)p 2.56( 71.82%)d 0.00( 0.10%) 0.0002 0.5298 -0.0106 0.0014 0.3662 -0.0003 0.4221 0.0006 0.6371 0.0119 0.0122 0.0181 0.0209 -0.0018 0.0112 ( 49.20%) 0.7014* C 2 s( 28.36%)p 2.52( 71.52%)d 0.00( 0.12%) 0.0001 0.5325 -0.0084 0.0010 -0.3327 -0.0215 -0.3910 -0.0205 -0.6714 -0.0006 0.0105 0.0199 0.0226 -0.0020 0.0135 2. (1.98909) BD ( 1) C 1 - H 20 ( 60.94%) 0.7806* C 1 s( 23.90%)p 3.18( 75.97%)d 0.01( 0.12%) 0.0000 0.4889 0.0023 -0.0006 -0.5924 0.0007 -0.5610 -0.0009 0.3065 -0.0145 0.0262 -0.0152 -0.0143 0.0016 -0.0104 ( 39.06%) 0.6250* H 20 s(100.00%) 1.0000 0.0002 3. (1.99166) BD ( 1) C 1 - H 21 ( 60.67%) 0.7789* C 1 s( 24.02%)p 3.16( 75.86%)d 0.01( 0.12%) 0.0000 0.4901 0.0029 -0.0003 -0.3992 -0.0054 0.5516 -0.0144 -0.5428 -0.0072 -0.0178 0.0173 -0.0241 -0.0060 0.0024 ( 39.33%) 0.6271* H 21 s(100.00%) 1.0000 0.0005 4. (1.99185) BD ( 1) C 1 - H 22 ( 60.73%) 0.7793* C 1 s( 23.99%)p 3.16( 75.89%)d 0.01( 0.12%) 0.0000 0.4898 0.0031 -0.0003 0.5948 -0.0137 -0.4484 -0.0058 -0.4513 -0.0076 -0.0214 -0.0215 0.0160 0.0065 -0.0039 ( 39.27%) 0.6266* H 22 s(100.00%) 1.0000 0.0005 5. (1.98543) BD ( 1) C 2 - N 3 ( 38.99%) 0.6244* C 2 s( 23.96%)p 3.16( 75.81%)d 0.01( 0.23%) 0.0002 0.4891 -0.0211 0.0013 0.6187 0.0276 0.5589 0.0283 -0.2464 0.0268 0.0383 -0.0165 -0.0152 0.0040 -0.0183 ( 61.01%) 0.7811* N 3 s( 28.99%)p 2.45( 70.90%)d 0.00( 0.12%) -0.0001 0.5384 0.0021 0.0000 -0.6111 -0.0032 -0.5377 0.0014 0.2141 0.0230 0.0275 0.0017 0.0004 0.0017 -0.0199 6. (1.98473) BD ( 1) C 2 - H 18 ( 60.82%) 0.7799* C 2 s( 24.06%)p 3.15( 75.80%)d 0.01( 0.14%) 0.0001 -0.4904 -0.0094 0.0009 0.6117 -0.0207 -0.4406 0.0181 -0.4346 -0.0104 0.0241 0.0227 -0.0153 -0.0084 0.0044 ( 39.18%) 0.6259* H 18 s(100.00%) -1.0000 -0.0018 7. (1.98423) BD ( 1) C 2 - H 19 ( 60.72%) 0.7793* C 2 s( 23.64%)p 3.22( 76.22%)d 0.01( 0.14%) 0.0001 -0.4861 -0.0104 0.0010 -0.3577 0.0182 0.5799 -0.0221 -0.5451 -0.0054 0.0192 -0.0160 0.0267 0.0090 -0.0032 ( 39.28%) 0.6267* H 19 s(100.00%) -1.0000 -0.0022 8. (1.98439) BD ( 1) N 3 - C 4 ( 60.95%) 0.7807* N 3 s( 28.51%)p 2.50( 71.37%)d 0.00( 0.12%) 0.0000 0.5339 0.0017 -0.0001 0.6960 0.0123 -0.3752 -0.0031 -0.2970 0.0132 -0.0195 -0.0238 0.0147 0.0032 -0.0019 ( 39.05%) 0.6249* C 4 s( 24.05%)p 3.15( 75.71%)d 0.01( 0.23%) 0.0002 0.4899 -0.0233 0.0004 -0.7061 -0.0145 0.4064 0.0093 0.3038 0.0278 -0.0313 -0.0246 0.0131 0.0191 -0.0150 9. (1.98454) BD ( 1) N 3 - C 11 ( 60.84%) 0.7800* N 3 s( 28.49%)p 2.51( 71.40%)d 0.00( 0.12%) -0.0001 0.5337 -0.0009 0.0000 -0.2648 0.0034 0.6448 0.0176 -0.4772 0.0056 -0.0113 0.0142 -0.0265 -0.0031 0.0106 ( 39.16%) 0.6258* C 11 s( 23.97%)p 3.16( 75.79%)d 0.01( 0.23%) 0.0002 0.4891 -0.0236 0.0005 0.2394 0.0182 -0.6611 -0.0078 0.5122 0.0289 -0.0177 0.0143 -0.0375 -0.0202 0.0005 10. (1.99176) BD ( 1) C 4 - C 5 ( 50.19%) 0.7084* C 4 s( 28.20%)p 2.54( 71.69%)d 0.00( 0.12%) 0.0001 0.5308 -0.0146 0.0009 0.6927 0.0148 0.4697 -0.0089 0.1270 0.0022 0.0268 0.0080 0.0031 0.0105 -0.0159 ( 49.81%) 0.7058* C 5 s( 28.20%)p 2.54( 71.69%)d 0.00( 0.11%) 0.0003 0.5308 -0.0143 0.0013 -0.7104 -0.0081 -0.4388 -0.0115 -0.1398 -0.0055 0.0244 0.0087 0.0049 0.0121 -0.0149 11. (1.98447) BD ( 1) C 4 - H 9 ( 60.59%) 0.7784* C 4 s( 23.61%)p 3.23( 76.24%)d 0.01( 0.14%) 0.0001 -0.4858 -0.0101 0.0006 -0.0720 -0.0039 0.7656 -0.0102 -0.4130 0.0202 0.0044 -0.0034 0.0275 0.0248 0.0058 ( 39.41%) 0.6277* H 9 s(100.00%) -1.0000 -0.0018 12. (1.98955) BD ( 1) C 4 - H 10 ( 59.86%) 0.7737* C 4 s( 24.23%)p 3.12( 75.63%)d 0.01( 0.14%) 0.0000 -0.4919 -0.0166 0.0005 0.1148 -0.0083 0.1566 0.0162 0.8474 -0.0115 -0.0016 -0.0061 -0.0122 0.0023 -0.0353 ( 40.14%) 0.6335* H 10 s(100.00%) -1.0000 -0.0054 13. (1.98961) BD ( 1) C 5 - H 6 ( 60.67%) 0.7789* C 5 s( 23.73%)p 3.21( 76.14%)d 0.01( 0.13%) 0.0000 0.4872 0.0041 -0.0006 0.6952 0.0048 -0.4509 0.0145 -0.2729 0.0063 -0.0254 -0.0161 0.0107 0.0100 -0.0121 ( 39.33%) 0.6271* H 6 s(100.00%) 1.0000 0.0001 14. (1.99145) BD ( 1) C 5 - H 7 ( 60.53%) 0.7780* C 5 s( 24.04%)p 3.15( 75.84%)d 0.01( 0.12%) 0.0000 0.4903 0.0035 -0.0003 -0.0189 0.0171 0.7585 -0.0003 -0.4271 0.0070 -0.0015 0.0007 -0.0267 -0.0226 -0.0044 ( 39.47%) 0.6283* H 7 s(100.00%) 1.0000 0.0005 15. (1.99133) BD ( 1) C 5 - H 8 ( 61.18%) 0.7822* C 5 s( 24.04%)p 3.16( 75.84%)d 0.01( 0.12%) 0.0000 0.4902 0.0043 -0.0003 0.0969 0.0115 0.1642 0.0065 0.8496 -0.0070 0.0009 0.0057 0.0105 -0.0008 0.0328 ( 38.82%) 0.6231* H 8 s(100.00%) 1.0000 0.0013 16. (1.99160) BD ( 1) C 11 - C 12 ( 50.10%) 0.7078* C 11 s( 28.15%)p 2.55( 71.74%)d 0.00( 0.12%) 0.0001 0.5303 -0.0143 0.0008 -0.6233 0.0003 0.4454 0.0153 0.3608 -0.0049 -0.0217 -0.0190 0.0139 0.0080 -0.0088 ( 49.90%) 0.7064* C 12 s( 28.18%)p 2.54( 71.71%)d 0.00( 0.11%) 0.0002 0.5307 -0.0137 0.0012 0.6054 0.0107 -0.4800 -0.0015 -0.3463 -0.0136 -0.0228 -0.0167 0.0132 0.0048 -0.0081 17. (1.98317) BD ( 1) C 11 - H 16 ( 60.75%) 0.7794* C 11 s( 23.83%)p 3.19( 76.02%)d 0.01( 0.14%) -0.0001 0.4881 0.0095 -0.0006 0.6968 -0.0190 0.5056 -0.0070 -0.1364 -0.0069 0.0303 -0.0085 -0.0051 0.0092 -0.0180 ( 39.25%) 0.6265* H 16 s(100.00%) 1.0000 0.0017 18. (1.98926) BD ( 1) C 11 - H 17 ( 59.75%) 0.7730* C 11 s( 24.14%)p 3.14( 75.72%)d 0.01( 0.14%) 0.0000 -0.4910 -0.0170 0.0005 0.2575 -0.0107 0.3242 -0.0175 0.7651 0.0001 -0.0070 -0.0174 -0.0197 -0.0004 -0.0266 ( 40.25%) 0.6344* H 17 s(100.00%) -1.0000 -0.0055 19. (1.98958) BD ( 1) C 12 - H 13 ( 60.88%) 0.7803* C 12 s( 23.80%)p 3.20( 76.08%)d 0.01( 0.12%) 0.0000 0.4878 0.0029 -0.0006 -0.1363 -0.0100 0.7138 -0.0009 -0.4821 0.0141 -0.0072 0.0051 -0.0284 -0.0191 -0.0002 ( 39.12%) 0.6254* H 13 s(100.00%) 1.0000 0.0000 20. (1.99193) BD ( 1) C 12 - H 14 ( 60.55%) 0.7781* C 12 s( 24.03%)p 3.16( 75.84%)d 0.01( 0.13%) 0.0000 0.4902 0.0040 -0.0003 -0.7484 -0.0065 -0.4416 0.0179 0.0532 0.0040 0.0269 -0.0024 -0.0017 0.0143 -0.0177 ( 39.45%) 0.6281* H 14 s(100.00%) 1.0000 0.0006 21. (1.99126) BD ( 1) C 12 - H 15 ( 61.26%) 0.7827* C 12 s( 23.99%)p 3.16( 75.89%)d 0.01( 0.12%) 0.0000 0.4898 0.0047 -0.0003 0.2293 -0.0134 0.2511 0.0083 0.8019 -0.0030 0.0048 0.0157 0.0153 -0.0001 0.0266 ( 38.74%) 0.6224* H 15 s(100.00%) 1.0000 0.0015 22. (1.99947) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99939) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99946) CR ( 1) N 3 s(100.00%) 1.0000 0.0001 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 25. (1.99939) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99947) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99939) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99947) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.91541) LP ( 1) N 3 s( 13.95%)p 6.16( 86.01%)d 0.00( 0.04%) 0.0000 0.3735 -0.0056 0.0002 0.2647 -0.0062 0.3906 -0.0077 0.7983 -0.0129 -0.0045 -0.0078 -0.0120 0.0017 -0.0117 30. (0.00166) RY*( 1) C 1 s( 0.01%)p 1.00( 84.74%)d 0.18( 15.25%) 0.0000 0.0000 0.0096 0.0004 -0.0159 -0.6611 0.0149 0.6389 -0.0009 -0.0398 -0.0321 -0.2643 0.2616 -0.1089 -0.0364 31. (0.00134) RY*( 2) C 1 s( 5.37%)p16.12( 86.49%)d 1.52( 8.15%) 0.0000 -0.0085 0.2315 -0.0013 -0.0101 -0.6098 -0.0100 -0.6034 0.0161 0.3584 -0.1997 0.0260 0.0088 0.0011 0.2021 32. (0.00051) RY*( 3) C 1 s( 30.09%)p 2.26( 68.05%)d 0.06( 1.87%) 0.0000 -0.0085 0.5485 0.0007 0.0123 -0.1228 0.0136 -0.1894 0.0116 -0.7931 0.1219 0.0214 0.0394 -0.0065 -0.0418 33. (0.00022) RY*( 4) C 1 s( 57.50%)p 0.59( 33.93%)d 0.15( 8.56%) 0.0000 0.0097 0.7496 0.1140 -0.0036 0.2423 -0.0046 0.2740 -0.0133 0.4531 0.1806 0.1533 0.1670 0.0004 0.0402 34. (0.00005) RY*( 5) C 1 s( 2.90%)p 3.34( 9.67%)d30.18( 87.43%) 35. (0.00000) RY*( 6) C 1 s( 2.55%)p 0.25( 0.63%)d37.93( 96.81%) 36. (0.00001) RY*( 7) C 1 s( 1.56%)p 5.27( 8.20%)d57.99( 90.24%) 37. (0.00001) RY*( 8) C 1 s( 2.20%)p 3.27( 7.21%)d41.11( 90.59%) 38. (0.00000) RY*( 9) C 1 s( 0.01%)p 1.00( 1.05%)d94.32( 98.94%) 39. (0.00000) RY*(10) C 1 s( 97.83%)p 0.01( 0.49%)d 0.02( 1.68%) 40. (0.00534) RY*( 1) C 2 s( 0.25%)p99.99( 92.85%)d27.12( 6.89%) 0.0000 -0.0010 0.0504 -0.0005 0.0345 0.6244 -0.0344 -0.7220 0.0041 0.1224 -0.0114 -0.1314 0.1745 0.1393 -0.0407 41. (0.00276) RY*( 2) C 2 s( 0.24%)p99.99( 76.35%)d96.25( 23.41%) 0.0000 -0.0054 -0.0246 0.0424 -0.0284 0.6516 -0.0356 0.5785 -0.0258 0.0389 -0.2246 -0.3184 -0.2355 0.0706 0.1478 42. (0.00200) RY*( 3) C 2 s( 4.82%)p16.43( 79.23%)d 3.31( 15.95%) 0.0000 -0.0189 0.2184 0.0137 -0.0240 0.0470 -0.0174 0.1972 0.0059 0.8662 0.2921 0.1748 0.1090 -0.0265 -0.1762 43. (0.00098) RY*( 4) C 2 s( 61.62%)p 0.13( 8.19%)d 0.49( 30.19%) 0.0000 0.0049 0.7822 0.0664 0.0170 -0.2152 0.0195 -0.1642 -0.0299 0.0839 -0.2594 -0.2471 -0.3090 -0.0277 0.2780 44. (0.00043) RY*( 5) C 2 s( 15.20%)p 0.95( 14.45%)d 4.63( 70.35%) 0.0000 0.0071 0.3875 -0.0426 0.0239 0.2264 0.0232 0.1966 -0.0008 -0.2312 -0.1847 0.5592 0.5549 -0.0538 0.2141 45. (0.00023) RY*( 6) C 2 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 0.0000 -0.0002 0.0064 -0.0026 -0.0058 -0.0347 0.0067 0.0010 -0.0016 0.0016 -0.0198 0.3684 -0.2930 0.8809 0.0266 46. (0.00006) RY*( 7) C 2 s( 22.97%)p 0.76( 17.39%)d 2.60( 59.63%) 47. (0.00002) RY*( 8) C 2 s( 0.64%)p12.50( 8.00%)d99.99( 91.36%) 48. (0.00000) RY*( 9) C 2 s( 86.19%)p 0.01( 1.01%)d 0.15( 12.80%) 49. (0.00001) RY*(10) C 2 s( 8.02%)p 0.38( 3.07%)d11.08( 88.91%) 50. (0.00736) RY*( 1) N 3 s( 8.77%)p10.26( 89.94%)d 0.15( 1.29%) 0.0000 0.0195 0.2954 0.0085 -0.0088 -0.3368 -0.0102 -0.4379 -0.0159 -0.7706 0.0047 0.0454 0.0680 -0.0125 0.0776 51. (0.00190) RY*( 2) N 3 s( 0.08%)p99.99( 89.25%)d99.99( 10.67%) 0.0000 0.0013 0.0282 0.0031 0.0002 0.8564 -0.0016 -0.3663 0.0012 -0.1576 0.2069 0.1517 -0.1915 -0.0554 0.0341 52. (0.00137) RY*( 3) N 3 s( 0.06%)p99.99( 84.79%)d99.99( 15.15%) 0.0000 -0.0049 0.0229 0.0080 -0.0044 -0.2118 0.0032 -0.7313 0.0004 0.5179 -0.2983 0.1004 -0.1571 -0.1443 0.0834 53. (0.00087) RY*( 4) N 3 s( 89.73%)p 0.09( 8.37%)d 0.02( 1.91%) 0.0000 -0.0057 0.9470 -0.0204 0.0034 0.0803 0.0111 0.1263 0.0075 0.2471 0.0529 -0.0950 0.0071 0.0818 -0.0230 54. (0.00026) RY*( 5) N 3 s( 0.36%)p 9.63( 3.47%)d99.99( 96.17%) 0.0000 -0.0008 0.0553 0.0233 0.0140 -0.1156 -0.0074 0.1437 -0.0013 -0.0201 0.2620 -0.0680 -0.2742 -0.9017 0.0162 55. (0.00021) RY*( 6) N 3 s( 0.81%)p 4.21( 3.42%)d99.99( 95.77%) 0.0000 0.0000 0.0897 -0.0088 0.0027 0.0844 -0.0077 0.1418 0.0031 -0.0830 -0.4580 0.6327 0.1655 -0.2214 -0.5208 56. (0.00011) RY*( 7) N 3 s( 0.27%)p42.60( 11.32%)d99.99( 88.42%) 0.0000 0.0017 0.0511 -0.0066 -0.0185 0.1485 -0.0314 0.2533 0.0227 -0.1584 -0.6564 -0.0290 -0.2887 -0.0621 0.6044 57. (0.00005) RY*( 8) N 3 s( 0.08%)p93.32( 7.89%)d99.99( 92.03%) 58. (0.00002) RY*( 9) N 3 s( 0.23%)p 8.00( 1.87%)d99.99( 97.89%) 59. (0.00000) RY*(10) N 3 s( 99.67%)p 0.00( 0.02%)d 0.00( 0.31%) 60. (0.00526) RY*( 1) C 4 s( 0.04%)p99.99( 92.48%)d99.99( 7.48%) 0.0000 -0.0095 0.0187 0.0017 0.0135 -0.0875 -0.0299 -0.5618 0.0268 0.7744 0.0888 -0.0691 0.1483 0.1272 0.1548 61. (0.00296) RY*( 2) C 4 s( 23.90%)p 2.67( 63.88%)d 0.51( 12.22%) 0.0000 -0.0035 0.4885 0.0207 -0.0003 0.7019 0.0138 0.2942 0.0198 0.2428 -0.1202 -0.0735 0.1906 -0.1755 0.1875 62. (0.00138) RY*( 3) C 4 s( 0.08%)p99.99( 75.49%)d99.99( 24.43%) 0.0000 -0.0030 0.0057 0.0269 -0.0231 0.5576 -0.0052 -0.5725 0.0000 -0.3400 0.0063 -0.0452 -0.1551 0.3897 -0.2575 63. (0.00113) RY*( 4) C 4 s( 10.93%)p 3.69( 40.37%)d 4.46( 48.71%) 0.0000 0.0065 0.3129 -0.1065 -0.0029 -0.1936 0.0253 -0.4227 0.0250 -0.4315 0.0214 -0.3314 0.2531 -0.3919 0.3989 64. (0.00040) RY*( 5) C 4 s( 40.77%)p 0.10( 4.01%)d 1.35( 55.22%) 0.0000 0.0071 0.6288 0.1107 -0.0336 -0.1728 0.0262 -0.0894 0.0051 0.0185 0.4593 0.4012 -0.3007 -0.1416 -0.2643 65. (0.00025) RY*( 6) C 4 s( 1.76%)p 2.83( 4.96%)d53.15( 93.28%) 0.0000 -0.0017 0.1037 0.0824 0.0091 -0.0671 -0.0069 0.1821 -0.0217 0.1066 0.2769 -0.8427 -0.2839 0.0726 -0.2452 66. (0.00017) RY*( 7) C 4 s( 20.26%)p 0.50( 10.10%)d 3.44( 69.65%) 0.0000 0.0017 0.4419 0.0854 0.0364 -0.3140 -0.0026 -0.0248 -0.0111 0.0176 -0.7330 -0.0702 0.0642 0.2541 -0.2925 67. (0.00002) RY*( 8) C 4 s( 6.55%)p 1.14( 7.50%)d13.13( 85.96%) 68. (0.00002) RY*( 9) C 4 s( 13.89%)p 0.11( 1.57%)d 6.09( 84.54%) 69. (0.00000) RY*(10) C 4 s( 81.74%)p 0.00( 0.38%)d 0.22( 17.88%) 70. (0.00260) RY*( 1) C 5 s( 2.89%)p32.07( 92.82%)d 1.48( 4.29%) 0.0000 -0.0055 0.1699 0.0064 0.0079 0.6490 -0.0138 -0.4898 -0.0105 -0.5165 0.0743 0.1077 0.0562 -0.1159 0.0957 71. (0.00178) RY*( 2) C 5 s( 0.00%)p 1.00( 86.03%)d 0.16( 13.96%) 0.0000 0.0002 0.0066 0.0003 -0.0049 -0.1801 0.0138 0.5538 -0.0191 -0.7215 -0.0767 0.1669 0.2040 0.2043 0.1501 72. (0.00043) RY*( 3) C 5 s( 36.37%)p 1.69( 61.61%)d 0.06( 2.02%) 0.0000 -0.0072 0.6030 0.0025 -0.0252 0.5009 -0.0125 0.5426 0.0016 0.2646 0.0089 -0.0625 -0.0839 0.0712 -0.0640 73. (0.00019) RY*( 4) C 5 s( 49.68%)p 0.70( 34.66%)d 0.32( 15.66%) 0.0000 0.0083 0.6881 0.1527 0.0136 -0.4816 0.0108 -0.3140 0.0051 -0.1255 0.2367 0.0554 -0.0223 0.2014 -0.2376 74. (0.00006) RY*( 5) C 5 s( 0.45%)p11.65( 5.29%)d99.99( 94.26%) 75. (0.00001) RY*( 6) C 5 s( 7.74%)p 0.44( 3.44%)d11.47( 88.81%) 76. (0.00000) RY*( 7) C 5 s( 0.04%)p99.99( 6.59%)d99.99( 93.37%) 77. (0.00000) RY*( 8) C 5 s( 0.47%)p 9.54( 4.52%)d99.99( 95.01%) 78. (0.00000) RY*( 9) C 5 s( 98.34%)p 0.01( 0.84%)d 0.01( 0.82%) 79. (0.00000) RY*(10) C 5 s( 4.00%)p 1.17( 4.68%)d22.86( 91.32%) 80. (0.00067) RY*( 1) H 6 s(100.00%) -0.0001 1.0000 81. (0.00069) RY*( 1) H 7 s(100.00%) -0.0005 1.0000 82. (0.00119) RY*( 1) H 8 s(100.00%) -0.0013 1.0000 83. (0.00128) RY*( 1) H 9 s(100.00%) -0.0018 1.0000 84. (0.00221) RY*( 1) H 10 s(100.00%) -0.0054 1.0000 85. (0.00448) RY*( 1) C 11 s( 0.07%)p99.99( 92.29%)d99.99( 7.64%) 0.0000 -0.0094 0.0247 0.0015 0.0254 0.8670 0.0329 0.3446 0.0002 0.2252 -0.1848 0.1229 0.1036 0.0025 0.1280 86. (0.00323) RY*( 2) C 11 s( 21.08%)p 2.97( 62.56%)d 0.78( 16.37%) 0.0000 -0.0040 0.4590 0.0093 0.0022 -0.3806 0.0047 0.5714 0.0272 0.3917 0.1141 0.1268 -0.0683 0.0533 0.3564 87. (0.00162) RY*( 3) C 11 s( 3.41%)p26.36( 89.85%)d 1.98( 6.75%) 0.0000 0.0027 0.1835 -0.0197 0.0147 -0.0120 -0.0193 0.4676 0.0156 -0.8239 -0.1888 0.1215 -0.0669 0.0555 -0.0976 88. (0.00095) RY*( 4) C 11 s( 4.79%)p 4.87( 23.31%)d15.02( 71.90%) 0.0000 0.0068 0.1825 -0.1206 -0.0017 0.1190 0.0029 -0.4124 0.0279 -0.2194 0.1295 0.2443 0.0127 0.5448 0.5879 89. (0.00051) RY*( 5) C 11 s( 52.15%)p 0.12( 6.40%)d 0.79( 41.45%) 0.0000 0.0072 0.7150 0.1010 -0.0074 0.1870 -0.0317 -0.1623 0.0220 -0.0331 0.2318 -0.4563 0.2229 0.0833 -0.3097 90. (0.00023) RY*( 6) C 11 s( 7.59%)p 0.89( 6.72%)d11.29( 85.69%) 0.0000 -0.0020 0.2516 0.1123 -0.0210 0.0432 0.0182 -0.1710 -0.0261 0.1861 -0.2904 0.3191 -0.6733 0.2465 -0.3958 91. (0.00015) RY*( 7) C 11 s( 3.08%)p 2.58( 7.96%)d28.87( 88.96%) 0.0000 0.0008 0.1514 -0.0888 -0.0255 0.1958 0.0245 -0.1223 0.0035 -0.1582 0.4583 0.0969 -0.4666 -0.6388 0.2108 92. (0.00006) RY*( 8) C 11 s( 11.61%)p 0.89( 10.38%)d 6.72( 78.01%) 93. (0.00001) RY*( 9) C 11 s( 0.19%)p 2.99( 0.58%)d99.99( 99.23%) 94. (0.00000) RY*(10) C 11 s( 95.94%)p 0.01( 0.68%)d 0.04( 3.37%) 95. (0.00227) RY*( 1) C 12 s( 2.92%)p31.67( 92.34%)d 1.63( 4.74%) 0.0000 -0.0088 0.1705 0.0050 0.0007 -0.2238 0.0128 0.6240 -0.0182 -0.6953 0.0837 -0.0736 0.1277 0.0626 0.1216 96. (0.00169) RY*( 2) C 12 s( 0.00%)p 1.00( 84.85%)d 0.18( 15.15%) 0.0000 -0.0010 0.0057 0.0007 0.0150 0.6524 0.0154 0.5789 0.0076 0.2953 0.1145 -0.0756 -0.1539 0.2688 -0.1916 97. (0.00044) RY*( 3) C 12 s( 22.25%)p 3.32( 73.95%)d 0.17( 3.80%) 0.0000 -0.0084 0.4716 -0.0066 0.0227 -0.5577 -0.0206 0.3504 -0.0060 0.5520 -0.0806 0.1196 -0.0818 -0.0568 -0.0852 98. (0.00018) RY*( 4) C 12 s( 58.68%)p 0.37( 22.00%)d 0.33( 19.32%) 0.0000 0.0070 0.7504 0.1539 -0.0109 0.3302 0.0032 -0.2493 0.0113 -0.2205 -0.3625 -0.0703 0.0314 -0.0504 -0.2308 99. (0.00004) RY*( 5) C 12 s( 1.48%)p 6.44( 9.54%)d60.09( 88.98%) 100. (0.00001) RY*( 6) C 12 s( 13.85%)p 0.32( 4.44%)d 5.90( 81.71%) 101. (0.00000) RY*( 7) C 12 s( 97.12%)p 0.01( 0.55%)d 0.02( 2.33%) 102. (0.00000) RY*( 8) C 12 s( 0.00%)p 1.00( 6.17%)d15.22( 93.83%) 103. (0.00000) RY*( 9) C 12 s( 0.12%)p25.80( 2.99%)d99.99( 96.90%) 104. (0.00000) RY*(10) C 12 s( 3.58%)p 1.02( 3.65%)d25.93( 92.77%) 105. (0.00061) RY*( 1) H 13 s(100.00%) 0.0000 1.0000 106. (0.00076) RY*( 1) H 14 s(100.00%) -0.0006 1.0000 107. (0.00125) RY*( 1) H 15 s(100.00%) -0.0015 1.0000 108. (0.00141) RY*( 1) H 16 s(100.00%) -0.0017 1.0000 109. (0.00231) RY*( 1) H 17 s(100.00%) -0.0055 1.0000 110. (0.00136) RY*( 1) H 18 s(100.00%) -0.0018 1.0000 111. (0.00123) RY*( 1) H 19 s(100.00%) -0.0022 1.0000 112. (0.00071) RY*( 1) H 20 s(100.00%) -0.0002 1.0000 113. (0.00077) RY*( 1) H 21 s(100.00%) -0.0005 1.0000 114. (0.00074) RY*( 1) H 22 s(100.00%) -0.0005 1.0000 115. (0.02047) BD*( 1) C 1 - C 2 ( 49.20%) 0.7014* C 1 s( 28.08%)p 2.56( 71.82%)d 0.00( 0.10%) -0.0002 -0.5298 0.0106 -0.0014 -0.3662 0.0003 -0.4221 -0.0006 -0.6371 -0.0119 -0.0122 -0.0181 -0.0209 0.0018 -0.0112 ( 50.80%) -0.7127* C 2 s( 28.36%)p 2.52( 71.52%)d 0.00( 0.12%) -0.0001 -0.5325 0.0084 -0.0010 0.3327 0.0215 0.3910 0.0205 0.6714 0.0006 -0.0105 -0.0199 -0.0226 0.0020 -0.0135 116. (0.00373) BD*( 1) C 1 - H 20 ( 39.06%) 0.6250* C 1 s( 23.90%)p 3.18( 75.97%)d 0.01( 0.12%) 0.0000 -0.4889 -0.0023 0.0006 0.5924 -0.0007 0.5610 0.0009 -0.3065 0.0145 -0.0262 0.0152 0.0143 -0.0016 0.0104 ( 60.94%) -0.7806* H 20 s(100.00%) -1.0000 -0.0002 117. (0.00644) BD*( 1) C 1 - H 21 ( 39.33%) 0.6271* C 1 s( 24.02%)p 3.16( 75.86%)d 0.01( 0.12%) 0.0000 -0.4901 -0.0029 0.0003 0.3992 0.0054 -0.5516 0.0144 0.5428 0.0072 0.0178 -0.0173 0.0241 0.0060 -0.0024 ( 60.67%) -0.7789* H 21 s(100.00%) -1.0000 -0.0005 118. (0.00612) BD*( 1) C 1 - H 22 ( 39.27%) 0.6266* C 1 s( 23.99%)p 3.16( 75.89%)d 0.01( 0.12%) 0.0000 -0.4898 -0.0031 0.0003 -0.5948 0.0137 0.4484 0.0058 0.4513 0.0076 0.0214 0.0215 -0.0160 -0.0065 0.0039 ( 60.73%) -0.7793* H 22 s(100.00%) -1.0000 -0.0005 119. (0.01921) BD*( 1) C 2 - N 3 ( 61.01%) 0.7811* C 2 s( 23.96%)p 3.16( 75.81%)d 0.01( 0.23%) 0.0002 0.4891 -0.0211 0.0013 0.6187 0.0276 0.5589 0.0283 -0.2464 0.0268 0.0383 -0.0165 -0.0152 0.0040 -0.0183 ( 38.99%) -0.6244* N 3 s( 28.99%)p 2.45( 70.90%)d 0.00( 0.12%) -0.0001 0.5384 0.0021 0.0000 -0.6111 -0.0032 -0.5377 0.0014 0.2141 0.0230 0.0275 0.0017 0.0004 0.0017 -0.0199 120. (0.01273) BD*( 1) C 2 - H 18 ( 39.18%) 0.6259* C 2 s( 24.06%)p 3.15( 75.80%)d 0.01( 0.14%) -0.0001 0.4904 0.0094 -0.0009 -0.6117 0.0207 0.4406 -0.0181 0.4346 0.0104 -0.0241 -0.0227 0.0153 0.0084 -0.0044 ( 60.82%) -0.7799* H 18 s(100.00%) 1.0000 0.0018 121. (0.01196) BD*( 1) C 2 - H 19 ( 39.28%) 0.6267* C 2 s( 23.64%)p 3.22( 76.22%)d 0.01( 0.14%) -0.0001 0.4861 0.0104 -0.0010 0.3577 -0.0182 -0.5799 0.0221 0.5451 0.0054 -0.0192 0.0160 -0.0267 -0.0090 0.0032 ( 60.72%) -0.7793* H 19 s(100.00%) 1.0000 0.0022 122. (0.01842) BD*( 1) N 3 - C 4 ( 39.05%) 0.6249* N 3 s( 28.51%)p 2.50( 71.37%)d 0.00( 0.12%) 0.0000 -0.5339 -0.0017 0.0001 -0.6960 -0.0123 0.3752 0.0031 0.2970 -0.0132 0.0195 0.0238 -0.0147 -0.0032 0.0019 ( 60.95%) -0.7807* C 4 s( 24.05%)p 3.15( 75.71%)d 0.01( 0.23%) -0.0002 -0.4899 0.0233 -0.0004 0.7061 0.0145 -0.4064 -0.0093 -0.3038 -0.0278 0.0313 0.0246 -0.0131 -0.0191 0.0150 123. (0.02014) BD*( 1) N 3 - C 11 ( 39.16%) 0.6258* N 3 s( 28.49%)p 2.51( 71.40%)d 0.00( 0.12%) 0.0001 -0.5337 0.0009 0.0000 0.2648 -0.0034 -0.6448 -0.0176 0.4772 -0.0056 0.0113 -0.0142 0.0265 0.0031 -0.0106 ( 60.84%) -0.7800* C 11 s( 23.97%)p 3.16( 75.79%)d 0.01( 0.23%) -0.0002 -0.4891 0.0236 -0.0005 -0.2394 -0.0182 0.6611 0.0078 -0.5122 -0.0289 0.0177 -0.0143 0.0375 0.0202 -0.0005 124. (0.00999) BD*( 1) C 4 - C 5 ( 49.81%) 0.7058* C 4 s( 28.20%)p 2.54( 71.69%)d 0.00( 0.12%) -0.0001 -0.5308 0.0146 -0.0009 -0.6927 -0.0148 -0.4697 0.0089 -0.1270 -0.0022 -0.0268 -0.0080 -0.0031 -0.0105 0.0159 ( 50.19%) -0.7084* C 5 s( 28.20%)p 2.54( 71.69%)d 0.00( 0.11%) -0.0003 -0.5308 0.0143 -0.0013 0.7104 0.0081 0.4388 0.0115 0.1398 0.0055 -0.0244 -0.0087 -0.0049 -0.0121 0.0149 125. (0.01058) BD*( 1) C 4 - H 9 ( 39.41%) 0.6277* C 4 s( 23.61%)p 3.23( 76.24%)d 0.01( 0.14%) -0.0001 0.4858 0.0101 -0.0006 0.0720 0.0039 -0.7656 0.0102 0.4130 -0.0202 -0.0044 0.0034 -0.0275 -0.0248 -0.0058 ( 60.59%) -0.7784* H 9 s(100.00%) 1.0000 0.0018 126. (0.02509) BD*( 1) C 4 - H 10 ( 40.14%) 0.6335* C 4 s( 24.23%)p 3.12( 75.63%)d 0.01( 0.14%) 0.0000 0.4919 0.0166 -0.0005 -0.1148 0.0083 -0.1566 -0.0162 -0.8474 0.0115 0.0016 0.0061 0.0122 -0.0023 0.0353 ( 59.86%) -0.7737* H 10 s(100.00%) 1.0000 0.0054 127. (0.00367) BD*( 1) C 5 - H 6 ( 39.33%) 0.6271* C 5 s( 23.73%)p 3.21( 76.14%)d 0.01( 0.13%) 0.0000 -0.4872 -0.0041 0.0006 -0.6952 -0.0048 0.4509 -0.0145 0.2729 -0.0063 0.0254 0.0161 -0.0107 -0.0100 0.0121 ( 60.67%) -0.7789* H 6 s(100.00%) -1.0000 -0.0001 128. (0.00665) BD*( 1) C 5 - H 7 ( 39.47%) 0.6283* C 5 s( 24.04%)p 3.15( 75.84%)d 0.01( 0.12%) 0.0000 -0.4903 -0.0035 0.0003 0.0189 -0.0171 -0.7585 0.0003 0.4271 -0.0070 0.0015 -0.0007 0.0267 0.0226 0.0044 ( 60.53%) -0.7780* H 7 s(100.00%) -1.0000 -0.0005 129. (0.00639) BD*( 1) C 5 - H 8 ( 38.82%) 0.6231* C 5 s( 24.04%)p 3.16( 75.84%)d 0.01( 0.12%) 0.0000 -0.4902 -0.0043 0.0003 -0.0969 -0.0115 -0.1642 -0.0065 -0.8496 0.0070 -0.0009 -0.0057 -0.0105 0.0008 -0.0328 ( 61.18%) -0.7822* H 8 s(100.00%) -1.0000 -0.0013 130. (0.00782) BD*( 1) C 11 - C 12 ( 49.90%) 0.7064* C 11 s( 28.15%)p 2.55( 71.74%)d 0.00( 0.12%) -0.0001 -0.5303 0.0143 -0.0008 0.6233 -0.0003 -0.4454 -0.0153 -0.3608 0.0049 0.0217 0.0190 -0.0139 -0.0080 0.0088 ( 50.10%) -0.7078* C 12 s( 28.18%)p 2.54( 71.71%)d 0.00( 0.11%) -0.0002 -0.5307 0.0137 -0.0012 -0.6054 -0.0107 0.4800 0.0015 0.3463 0.0136 0.0228 0.0167 -0.0132 -0.0048 0.0081 131. (0.01211) BD*( 1) C 11 - H 16 ( 39.25%) 0.6265* C 11 s( 23.83%)p 3.19( 76.02%)d 0.01( 0.14%) 0.0001 -0.4881 -0.0095 0.0006 -0.6968 0.0190 -0.5056 0.0070 0.1364 0.0069 -0.0303 0.0085 0.0051 -0.0092 0.0180 ( 60.75%) -0.7794* H 16 s(100.00%) -1.0000 -0.0017 132. (0.02659) BD*( 1) C 11 - H 17 ( 40.25%) 0.6344* C 11 s( 24.14%)p 3.14( 75.72%)d 0.01( 0.14%) 0.0000 0.4910 0.0170 -0.0005 -0.2575 0.0107 -0.3242 0.0175 -0.7651 -0.0001 0.0070 0.0174 0.0197 0.0004 0.0266 ( 59.75%) -0.7730* H 17 s(100.00%) 1.0000 0.0055 133. (0.00341) BD*( 1) C 12 - H 13 ( 39.12%) 0.6254* C 12 s( 23.80%)p 3.20( 76.08%)d 0.01( 0.12%) 0.0000 -0.4878 -0.0029 0.0006 0.1363 0.0100 -0.7138 0.0009 0.4821 -0.0141 0.0072 -0.0051 0.0284 0.0191 0.0002 ( 60.88%) -0.7803* H 13 s(100.00%) -1.0000 0.0000 134. (0.00661) BD*( 1) C 12 - H 14 ( 39.45%) 0.6281* C 12 s( 24.03%)p 3.16( 75.84%)d 0.01( 0.13%) 0.0000 -0.4902 -0.0040 0.0003 0.7484 0.0065 0.4416 -0.0179 -0.0532 -0.0040 -0.0269 0.0024 0.0017 -0.0143 0.0177 ( 60.55%) -0.7781* H 14 s(100.00%) -1.0000 -0.0006 135. (0.00670) BD*( 1) C 12 - H 15 ( 38.74%) 0.6224* C 12 s( 23.99%)p 3.16( 75.89%)d 0.01( 0.12%) 0.0000 -0.4898 -0.0047 0.0003 -0.2293 0.0134 -0.2511 -0.0083 -0.8019 0.0030 -0.0048 -0.0157 -0.0153 0.0001 -0.0266 ( 61.26%) -0.7827* H 15 s(100.00%) -1.0000 -0.0015 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 40.5 49.1 -- -- -- 141.1 229.3 1.5 5. BD ( 1) C 2 - N 3 103.4 41.9 -- -- -- 73.8 221.1 2.9 8. BD ( 1) N 3 - C 4 112.0 330.6 109.5 331.9 2.8 -- -- -- 9. BD ( 1) N 3 - C 11 126.6 112.4 123.5 111.5 3.1 53.0 291.1 1.2 12. BD ( 1) C 4 - H 10 167.0 244.1 166.4 238.4 1.5 -- -- -- 13. BD ( 1) C 5 - H 6 108.4 327.1 107.9 328.1 1.0 -- -- -- 15. BD ( 1) C 5 - H 8 12.5 61.3 13.5 57.6 1.3 -- -- -- 18. BD ( 1) C 11 - H 17 153.8 228.7 152.8 231.2 1.5 -- -- -- 21. BD ( 1) C 12 - H 15 23.0 46.7 22.9 50.2 1.4 -- -- -- 29. LP ( 1) N 3 -- -- 30.5 56.0 -- -- -- -- 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 / 50. RY*( 1) N 3 1.05 1.99 0.041 1. BD ( 1) C 1 - C 2 /116. BD*( 1) C 1 - H 20 0.63 1.51 0.028 1. BD ( 1) C 1 - C 2 /117. BD*( 1) C 1 - H 21 0.56 1.51 0.026 1. BD ( 1) C 1 - C 2 /118. BD*( 1) C 1 - H 22 0.54 1.51 0.026 1. BD ( 1) C 1 - C 2 /120. BD*( 1) C 2 - H 18 0.51 1.53 0.025 1. BD ( 1) C 1 - C 2 /121. BD*( 1) C 2 - H 19 0.51 1.52 0.025 2. BD ( 1) C 1 - H 20 /119. BD*( 1) C 2 - N 3 5.76 1.31 0.078 3. BD ( 1) C 1 - H 21 / 40. RY*( 1) C 2 0.89 1.96 0.037 3. BD ( 1) C 1 - H 21 /121. BD*( 1) C 2 - H 19 3.30 1.40 0.061 4. BD ( 1) C 1 - H 22 / 40. RY*( 1) C 2 0.71 1.96 0.033 4. BD ( 1) C 1 - H 22 /120. BD*( 1) C 2 - H 18 3.32 1.41 0.061 5. BD ( 1) C 2 - N 3 / 31. RY*( 2) C 1 0.51 1.99 0.029 5. BD ( 1) C 2 - N 3 / 61. RY*( 2) C 4 0.59 2.22 0.032 5. BD ( 1) C 2 - N 3 / 85. RY*( 1) C 11 2.20 2.13 0.061 5. BD ( 1) C 2 - N 3 /116. BD*( 1) C 1 - H 20 1.21 1.61 0.040 5. BD ( 1) C 2 - N 3 /122. BD*( 1) N 3 - C 4 0.67 1.53 0.029 5. BD ( 1) C 2 - N 3 /123. BD*( 1) N 3 - C 11 0.63 1.54 0.028 5. BD ( 1) C 2 - N 3 /124. BD*( 1) C 4 - C 5 2.05 1.56 0.051 5. BD ( 1) C 2 - N 3 /131. BD*( 1) C 11 - H 16 1.78 1.63 0.048 6. BD ( 1) C 2 - H 18 / 30. RY*( 1) C 1 0.90 1.80 0.036 6. BD ( 1) C 2 - H 18 / 51. RY*( 2) N 3 0.56 2.25 0.032 6. BD ( 1) C 2 - H 18 /118. BD*( 1) C 1 - H 22 3.78 1.38 0.065 6. BD ( 1) C 2 - H 18 /122. BD*( 1) N 3 - C 4 4.29 1.31 0.067 7. BD ( 1) C 2 - H 19 / 30. RY*( 1) C 1 0.82 1.80 0.034 7. BD ( 1) C 2 - H 19 /117. BD*( 1) C 1 - H 21 3.89 1.38 0.066 7. BD ( 1) C 2 - H 19 /123. BD*( 1) N 3 - C 11 4.92 1.31 0.072 8. BD ( 1) N 3 - C 4 / 40. RY*( 1) C 2 1.51 2.18 0.051 8. BD ( 1) N 3 - C 4 / 42. RY*( 3) C 2 0.76 2.10 0.036 8. BD ( 1) N 3 - C 4 / 70. RY*( 1) C 5 1.09 1.91 0.041 8. BD ( 1) N 3 - C 4 / 86. RY*( 2) C 11 1.00 2.27 0.043 8. BD ( 1) N 3 - C 4 / 87. RY*( 3) C 11 0.87 1.84 0.036 8. BD ( 1) N 3 - C 4 /119. BD*( 1) C 2 - N 3 0.61 1.54 0.027 8. BD ( 1) N 3 - C 4 /120. BD*( 1) C 2 - H 18 1.76 1.63 0.048 8. BD ( 1) N 3 - C 4 /123. BD*( 1) N 3 - C 11 0.69 1.54 0.029 8. BD ( 1) N 3 - C 4 /127. BD*( 1) C 5 - H 6 1.46 1.61 0.043 8. BD ( 1) N 3 - C 4 /130. BD*( 1) C 11 - C 12 2.68 1.55 0.058 9. BD ( 1) N 3 - C 11 / 40. RY*( 1) C 2 1.27 2.19 0.047 9. BD ( 1) N 3 - C 11 / 42. RY*( 3) C 2 0.60 2.10 0.032 9. BD ( 1) N 3 - C 11 / 60. RY*( 1) C 4 2.66 2.14 0.067 9. BD ( 1) N 3 - C 11 / 95. RY*( 1) C 12 0.81 1.96 0.036 9. BD ( 1) N 3 - C 11 /119. BD*( 1) C 2 - N 3 0.59 1.54 0.027 9. BD ( 1) N 3 - C 11 /121. BD*( 1) C 2 - H 19 1.71 1.62 0.047 9. BD ( 1) N 3 - C 11 /122. BD*( 1) N 3 - C 4 0.58 1.53 0.027 9. BD ( 1) N 3 - C 11 /125. BD*( 1) C 4 - H 9 1.65 1.62 0.046 9. BD ( 1) N 3 - C 11 /133. BD*( 1) C 12 - H 13 1.34 1.61 0.042 10. BD ( 1) C 4 - C 5 / 50. RY*( 1) N 3 1.52 1.99 0.049 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 2 - N 3 2.65 1.44 0.055 10. BD ( 1) C 4 - C 5 /125. BD*( 1) C 4 - H 9 0.69 1.51 0.029 10. BD ( 1) C 4 - C 5 /127. BD*( 1) C 5 - H 6 0.53 1.51 0.025 10. BD ( 1) C 4 - C 5 /128. BD*( 1) C 5 - H 7 0.60 1.51 0.027 10. BD ( 1) C 4 - C 5 /129. BD*( 1) C 5 - H 8 0.53 1.52 0.025 11. BD ( 1) C 4 - H 9 / 52. RY*( 3) N 3 0.58 2.36 0.033 11. BD ( 1) C 4 - H 9 / 71. RY*( 2) C 5 1.17 1.78 0.041 11. BD ( 1) C 4 - H 9 /123. BD*( 1) N 3 - C 11 4.13 1.31 0.066 11. BD ( 1) C 4 - H 9 /128. BD*( 1) C 5 - H 7 3.96 1.39 0.066 12. BD ( 1) C 4 - H 10 / 50. RY*( 1) N 3 0.82 1.86 0.035 12. BD ( 1) C 4 - H 10 / 71. RY*( 2) C 5 0.69 1.78 0.031 12. BD ( 1) C 4 - H 10 /129. BD*( 1) C 5 - H 8 3.53 1.39 0.063 13. BD ( 1) C 5 - H 6 / 62. RY*( 3) C 4 0.59 1.90 0.030 13. BD ( 1) C 5 - H 6 /122. BD*( 1) N 3 - C 4 5.02 1.31 0.072 14. BD ( 1) C 5 - H 7 / 60. RY*( 1) C 4 0.72 1.92 0.033 14. BD ( 1) C 5 - H 7 /125. BD*( 1) C 4 - H 9 3.17 1.39 0.059 14. BD ( 1) C 5 - H 7 /131. BD*( 1) C 11 - H 16 0.51 1.40 0.024 15. BD ( 1) C 5 - H 8 / 60. RY*( 1) C 4 0.85 1.91 0.036 15. BD ( 1) C 5 - H 8 /126. BD*( 1) C 4 - H 10 3.75 1.36 0.064 16. BD ( 1) C 11 - C 12 / 50. RY*( 1) N 3 0.59 1.99 0.031 16. BD ( 1) C 11 - C 12 / 51. RY*( 2) N 3 0.95 2.38 0.043 16. BD ( 1) C 11 - C 12 /122. BD*( 1) N 3 - C 4 2.96 1.43 0.058 16. BD ( 1) C 11 - C 12 /131. BD*( 1) C 11 - H 16 0.81 1.53 0.031 16. BD ( 1) C 11 - C 12 /133. BD*( 1) C 12 - H 13 0.58 1.51 0.026 16. BD ( 1) C 11 - C 12 /134. BD*( 1) C 12 - H 14 0.59 1.51 0.027 16. BD ( 1) C 11 - C 12 /135. BD*( 1) C 12 - H 15 0.53 1.52 0.025 17. BD ( 1) C 11 - H 16 / 50. RY*( 1) N 3 0.63 1.86 0.031 17. BD ( 1) C 11 - H 16 / 96. RY*( 2) C 12 1.04 1.80 0.039 17. BD ( 1) C 11 - H 16 /119. BD*( 1) C 2 - N 3 4.90 1.31 0.072 17. BD ( 1) C 11 - H 16 /134. BD*( 1) C 12 - H 14 4.03 1.38 0.067 18. BD ( 1) C 11 - H 17 / 50. RY*( 1) N 3 1.05 1.86 0.040 18. BD ( 1) C 11 - H 17 / 96. RY*( 2) C 12 0.77 1.80 0.033 18. BD ( 1) C 11 - H 17 /135. BD*( 1) C 12 - H 15 3.57 1.39 0.063 19. BD ( 1) C 12 - H 13 / 87. RY*( 3) C 11 0.52 1.62 0.026 19. BD ( 1) C 12 - H 13 /123. BD*( 1) N 3 - C 11 5.05 1.31 0.073 20. BD ( 1) C 12 - H 14 / 85. RY*( 1) C 11 0.63 1.91 0.031 20. BD ( 1) C 12 - H 14 /131. BD*( 1) C 11 - H 16 3.09 1.41 0.059 21. BD ( 1) C 12 - H 15 / 85. RY*( 1) C 11 0.80 1.90 0.035 21. BD ( 1) C 12 - H 15 /132. BD*( 1) C 11 - H 17 3.74 1.36 0.064 22. CR ( 1) C 1 / 41. RY*( 2) C 2 0.82 12.27 0.090 22. CR ( 1) C 1 / 42. RY*( 3) C 2 1.01 12.29 0.099 23. CR ( 1) C 2 / 32. RY*( 3) C 1 1.07 12.12 0.102 23. CR ( 1) C 2 /122. BD*( 1) N 3 - C 4 0.61 11.75 0.076 23. CR ( 1) C 2 /123. BD*( 1) N 3 - C 11 0.65 11.75 0.078 24. CR ( 1) N 3 / 41. RY*( 2) C 2 1.29 16.55 0.130 24. CR ( 1) N 3 / 43. RY*( 4) C 2 0.60 17.19 0.091 24. CR ( 1) N 3 / 62. RY*( 3) C 4 0.99 16.59 0.115 24. CR ( 1) N 3 / 87. RY*( 3) C 11 1.36 16.31 0.133 25. CR ( 1) C 4 / 72. RY*( 3) C 5 1.23 12.17 0.109 25. CR ( 1) C 4 /119. BD*( 1) C 2 - N 3 0.58 11.75 0.074 25. CR ( 1) C 4 /123. BD*( 1) N 3 - C 11 0.61 11.75 0.076 26. CR ( 1) C 5 / 63. RY*( 4) C 4 0.60 12.77 0.078 27. CR ( 1) C 11 / 97. RY*( 3) C 12 1.31 12.09 0.112 27. CR ( 1) C 11 /119. BD*( 1) C 2 - N 3 0.65 11.75 0.079 27. CR ( 1) C 11 /122. BD*( 1) N 3 - C 4 0.55 11.75 0.072 29. LP ( 1) N 3 / 41. RY*( 2) C 2 1.56 1.61 0.046 29. LP ( 1) N 3 / 42. RY*( 3) C 2 0.90 1.63 0.035 29. LP ( 1) N 3 / 61. RY*( 2) C 4 1.26 1.74 0.043 29. LP ( 1) N 3 / 63. RY*( 4) C 4 0.86 2.11 0.039 29. LP ( 1) N 3 / 86. RY*( 2) C 11 1.22 1.80 0.043 29. LP ( 1) N 3 / 88. RY*( 4) C 11 0.78 2.42 0.040 29. LP ( 1) N 3 /115. BD*( 1) C 1 - C 2 11.69 1.06 0.101 29. LP ( 1) N 3 /120. BD*( 1) C 2 - H 18 1.81 1.15 0.042 29. LP ( 1) N 3 /121. BD*( 1) C 2 - H 19 1.35 1.14 0.036 29. LP ( 1) N 3 /124. BD*( 1) C 4 - C 5 3.17 1.08 0.053 29. LP ( 1) N 3 /126. BD*( 1) C 4 - H 10 10.10 1.12 0.096 29. LP ( 1) N 3 /130. BD*( 1) C 11 - C 12 1.44 1.08 0.036 29. LP ( 1) N 3 /131. BD*( 1) C 11 - H 16 1.24 1.15 0.034 29. LP ( 1) N 3 /132. BD*( 1) C 11 - H 17 11.36 1.12 0.102 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H15N) 1. BD ( 1) C 1 - C 2 1.99532 -0.78839 50(v),116(g),117(g),118(g) 120(g),121(g) 2. BD ( 1) C 1 - H 20 1.98909 -0.66408 119(v) 3. BD ( 1) C 1 - H 21 1.99166 -0.66765 121(v),40(v) 4. BD ( 1) C 1 - H 22 1.99185 -0.66684 120(v),40(v) 5. BD ( 1) C 2 - N 3 1.98543 -0.88903 85(v),124(v),131(v),116(v) 122(g),123(g),61(v),31(v) 6. BD ( 1) C 2 - H 18 1.98473 -0.66336 122(v),118(v),30(v),51(v) 7. BD ( 1) C 2 - H 19 1.98423 -0.66006 123(v),117(v),30(v) 8. BD ( 1) N 3 - C 4 1.98439 -0.88674 130(v),120(v),40(v),127(v) 70(v),86(v),87(v),42(v) 123(g),119(g) 9. BD ( 1) N 3 - C 11 1.98454 -0.88890 60(v),121(v),125(v),133(v) 40(v),95(v),42(v),119(g) 122(g) 10. BD ( 1) C 4 - C 5 1.99176 -0.78714 119(v),50(v),125(g),128(g) 129(g),127(g) 11. BD ( 1) C 4 - H 9 1.98447 -0.66356 123(v),128(v),71(v),52(v) 12. BD ( 1) C 4 - H 10 1.98955 -0.66346 129(v),50(v),71(v) 13. BD ( 1) C 5 - H 6 1.98961 -0.66080 122(v),62(v) 14. BD ( 1) C 5 - H 7 1.99145 -0.66468 125(v),60(v),131(r) 15. BD ( 1) C 5 - H 8 1.99133 -0.65801 126(v),60(v) 16. BD ( 1) C 11 - C 12 1.99160 -0.78986 122(v),51(v),131(g),134(g) 50(v),133(g),135(g) 17. BD ( 1) C 11 - H 16 1.98317 -0.66272 119(v),134(v),96(v),50(v) 18. BD ( 1) C 11 - H 17 1.98926 -0.66211 135(v),50(v),96(v) 19. BD ( 1) C 12 - H 13 1.98958 -0.66300 123(v),87(v) 20. BD ( 1) C 12 - H 14 1.99193 -0.66766 131(v),85(v) 21. BD ( 1) C 12 - H 15 1.99126 -0.66074 132(v),85(v) 22. CR ( 1) C 1 1.99947 -11.07129 42(v),41(v) 23. CR ( 1) C 2 1.99939 -11.10367 32(v),123(v),122(v) 24. CR ( 1) N 3 1.99946 -15.35380 87(v),41(v),62(v),43(v) 25. CR ( 1) C 4 1.99939 -11.10386 72(v),123(v),119(v) 26. CR ( 1) C 5 1.99947 -11.06734 63(v) 27. CR ( 1) C 11 1.99939 -11.10234 97(v),119(v),122(v) 28. CR ( 1) C 12 1.99947 -11.06971 29. LP ( 1) N 3 1.91541 -0.41403 115(v),132(v),126(v),124(v) 120(v),41(v),130(v),121(v) 61(v),131(v),86(v),42(v) 63(v),88(v) 30. RY*( 1) C 1 0.00166 1.14065 31. RY*( 2) C 1 0.00134 1.10556 32. RY*( 3) C 1 0.00051 1.02011 33. RY*( 4) C 1 0.00022 1.39179 34. RY*( 5) C 1 0.00005 2.19972 35. RY*( 6) C 1 0.00000 2.29898 36. RY*( 7) C 1 0.00001 2.32851 37. RY*( 8) C 1 0.00001 2.37608 38. RY*( 9) C 1 0.00000 2.14925 39. RY*( 10) C 1 0.00000 4.56184 40. RY*( 1) C 2 0.00534 1.29667 41. RY*( 2) C 2 0.00276 1.19665 42. RY*( 3) C 2 0.00200 1.21450 43. RY*( 4) C 2 0.00098 1.83772 44. RY*( 5) C 2 0.00043 2.17958 45. RY*( 6) C 2 0.00023 2.26085 46. RY*( 7) C 2 0.00006 2.47336 47. RY*( 8) C 2 0.00002 2.37455 48. RY*( 9) C 2 0.00000 4.29223 49. RY*( 10) C 2 0.00001 2.26730 50. RY*( 1) N 3 0.00736 1.20127 51. RY*( 2) N 3 0.00190 1.58684 52. RY*( 3) N 3 0.00137 1.70027 53. RY*( 4) N 3 0.00087 1.86934 54. RY*( 5) N 3 0.00026 2.49227 55. RY*( 6) N 3 0.00021 2.38361 56. RY*( 7) N 3 0.00011 2.46626 57. RY*( 8) N 3 0.00005 2.43773 58. RY*( 9) N 3 0.00002 2.46731 59. RY*( 10) N 3 0.00000 4.42267 60. RY*( 1) C 4 0.00526 1.25187 61. RY*( 2) C 4 0.00296 1.32712 62. RY*( 3) C 4 0.00138 1.23504 63. RY*( 4) C 4 0.00113 1.69999 64. RY*( 5) C 4 0.00040 2.19297 65. RY*( 6) C 4 0.00025 2.25657 66. RY*( 7) C 4 0.00017 2.20388 67. RY*( 8) C 4 0.00002 2.50711 68. RY*( 9) C 4 0.00002 2.48450 69. RY*( 10) C 4 0.00000 4.27928 70. RY*( 1) C 5 0.00260 1.02814 71. RY*( 2) C 5 0.00178 1.11693 72. RY*( 3) C 5 0.00043 1.06121 73. RY*( 4) C 5 0.00019 1.49758 74. RY*( 5) C 5 0.00006 2.37801 75. RY*( 6) C 5 0.00001 2.33090 76. RY*( 7) C 5 0.00000 2.10104 77. RY*( 8) C 5 0.00000 2.19599 78. RY*( 9) C 5 0.00000 4.56507 79. RY*( 10) C 5 0.00000 2.33471 80. RY*( 1) H 6 0.00067 0.83126 81. RY*( 1) H 7 0.00069 0.88585 82. RY*( 1) H 8 0.00119 0.83632 83. RY*( 1) H 9 0.00128 0.85314 84. RY*( 1) H 10 0.00221 0.87476 85. RY*( 1) C 11 0.00448 1.24155 86. RY*( 2) C 11 0.00323 1.38491 87. RY*( 3) C 11 0.00162 0.95591 88. RY*( 4) C 11 0.00095 2.00563 89. RY*( 5) C 11 0.00051 2.01342 90. RY*( 6) C 11 0.00023 2.33092 91. RY*( 7) C 11 0.00015 2.36577 92. RY*( 8) C 11 0.00006 2.15551 93. RY*( 9) C 11 0.00001 2.35600 94. RY*( 10) C 11 0.00000 4.59971 95. RY*( 1) C 12 0.00227 1.07288 96. RY*( 2) C 12 0.00169 1.13662 97. RY*( 3) C 12 0.00044 0.98305 98. RY*( 4) C 12 0.00018 1.62664 99. RY*( 5) C 12 0.00004 2.29678 100. RY*( 6) C 12 0.00001 2.31048 101. RY*( 7) C 12 0.00000 4.56518 102. RY*( 8) C 12 0.00000 2.30739 103. RY*( 9) C 12 0.00000 2.18102 104. RY*( 10) C 12 0.00000 2.16025 105. RY*( 1) H 13 0.00061 0.82710 106. RY*( 1) H 14 0.00076 0.88633 107. RY*( 1) H 15 0.00125 0.84011 108. RY*( 1) H 16 0.00141 0.89195 109. RY*( 1) H 17 0.00231 0.89344 110. RY*( 1) H 18 0.00136 0.87927 111. RY*( 1) H 19 0.00123 0.84317 112. RY*( 1) H 20 0.00071 0.82702 113. RY*( 1) H 21 0.00077 0.88445 114. RY*( 1) H 22 0.00074 0.87197 115. BD*( 1) C 1 - C 2 0.02047 0.64971 116. BD*( 1) C 1 - H 20 0.00373 0.71934 117. BD*( 1) C 1 - H 21 0.00644 0.72000 118. BD*( 1) C 1 - H 22 0.00612 0.72014 119. BD*( 1) C 2 - N 3 0.01921 0.64894 120. BD*( 1) C 2 - H 18 0.01273 0.73902 121. BD*( 1) C 2 - H 19 0.01196 0.73048 122. BD*( 1) N 3 - C 4 0.01842 0.64462 123. BD*( 1) N 3 - C 11 0.02014 0.64855 124. BD*( 1) C 4 - C 5 0.00999 0.66670 125. BD*( 1) C 4 - H 9 0.01058 0.72653 126. BD*( 1) C 4 - H 10 0.02509 0.70280 127. BD*( 1) C 5 - H 6 0.00367 0.72187 128. BD*( 1) C 5 - H 7 0.00665 0.72499 129. BD*( 1) C 5 - H 8 0.00639 0.72927 130. BD*( 1) C 11 - C 12 0.00782 0.66766 131. BD*( 1) C 11 - H 16 0.01211 0.73959 132. BD*( 1) C 11 - H 17 0.02659 0.70202 133. BD*( 1) C 12 - H 13 0.00341 0.72328 134. BD*( 1) C 12 - H 14 0.00661 0.72048 135. BD*( 1) C 12 - H 15 0.00670 0.72547 ------------------------------- Total Lewis 57.67766 ( 99.4442%) Valence non-Lewis 0.24482 ( 0.4221%) Rydberg non-Lewis 0.07752 ( 0.1337%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C6H15N1\ZDANOVSKAIA\06-Apr-20 19\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \Triethylamine (C6H15N)\\0,1\C\C,1,1.531426178\N,2,1.466388263,1,116.7 168497\C,3,1.465345753,2,112.099433,1,-66.23709082,0\C,4,1.524708936,3 ,112.1946355,2,-153.7485548,0\H,5,1.094711019,4,110.2394834,3,175.2364 298,0\H,5,1.092542288,4,112.1951677,3,-64.97744671,0\H,5,1.092330549,4 ,109.7111196,3,55.38675572,0\H,4,1.0959415,5,108.4195143,6,56.80082683 ,0\H,4,1.105323025,5,109.8279895,6,-59.29057185,0\C,3,1.463468672,2,11 3.5423961,1,60.87623124,0\C,11,1.523092385,3,112.8756362,2,60.50291272 ,0\H,12,1.094149007,11,109.9542379,3,169.9693986,0\H,12,1.092649083,11 ,112.3437593,3,-70.41616342,0\H,12,1.092953681,11,109.8865924,3,50.471 05402,0\H,11,1.093782725,12,108.3069478,13,51.53381725,0\H,11,1.105865 896,12,109.8690045,13,-64.00198195,0\H,2,1.094417515,1,109.5154681,3,1 23.1723593,0\H,2,1.096063243,1,109.3350757,3,-121.0503426,0\H,1,1.0946 95475,2,109.9691404,3,177.8285804,0\H,1,1.093271317,2,111.7569646,3,-6 2.70759609,0\H,1,1.093533858,2,111.460689,3,58.31336257,0\\Version=EM6 4L-G09RevD.01\State=1-A\HF=-290.3694762\MP2=-291.3276712\RMSD=1.989e-0 9\PG=C01 [X(C6H15N1)]\\@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 0 minutes 32.6 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 18:39:33 2019.