Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200923/Gau-14604.inp" -scrdir="/scratch/webmo-13362/200923/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14605. 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 22-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------------------- trans n-benzylidene-p-toluidine ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 N 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 C 11 B11 10 A10 5 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 H 17 B17 16 A16 15 D15 0 H 16 B18 15 A17 14 D16 0 H 15 B19 14 A18 13 D17 0 H 14 B20 13 A19 12 D18 0 H 13 B21 12 A20 11 D19 0 H 11 B22 10 A21 5 D20 0 H 4 B23 3 A22 2 D21 0 H 3 B24 2 A23 7 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.50739 B2 1.39917 B3 1.38702 B4 1.39906 B5 1.39838 B6 1.39126 B7 1.08737 B8 1.08638 B9 1.40891 B10 1.27357 B11 1.47147 B12 1.3999 B13 1.38763 B14 1.39623 B15 1.39178 B16 1.39161 B17 1.08765 B18 1.08549 B19 1.08583 B20 1.08577 B21 1.08531 B22 1.10043 B23 1.08549 B24 1.0875 B25 1.09416 B26 1.0933 B27 1.09578 A1 120.70623 A2 121.21206 A3 120.35292 A4 118.86657 A5 120.20966 A6 119.34806 A7 119.60357 A8 117.97354 A9 118.83512 A10 122.35178 A11 121.07926 A12 120.00214 A13 120.2214 A14 120.03065 A15 119.80006 A16 120.11905 A17 120.22555 A18 119.97009 A19 119.8421 A20 118.55136 A21 121.74309 A22 121.18513 A23 119.25872 A24 111.20625 A25 111.26581 A26 111.11191 D1 178.04056 D2 1.71871 D3 -2.30235 D4 1.43474 D5 -179.43048 D6 -176.56234 D7 179.69358 D8 -141.8172 D9 -177.66544 D10 1.26619 D11 -179.8951 D12 -0.0955 D13 0.04171 D14 0.02242 D15 179.85877 D16 179.97904 D17 -179.92987 D18 -179.95412 D19 0.08857 D20 3.11584 D21 -179.34425 D22 -179.62799 D23 42.58092 D24 163.13905 D25 -76.94366 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 1.507389 3 6 0 1.202998 0.000000 2.221854 4 6 0 1.215598 0.040561 3.608227 5 6 0 0.014878 0.046428 4.326277 6 6 0 -1.192980 0.059969 3.621756 7 6 0 -1.192297 0.037306 2.230676 8 1 0 -2.139408 0.057652 1.696874 9 1 0 -2.131128 0.121284 4.166124 10 7 0 0.086225 0.081659 5.732938 11 6 0 -0.751709 -0.599896 6.407722 12 6 0 -0.779723 -0.580363 7.878798 13 6 0 0.108619 0.218950 8.607959 14 6 0 0.064028 0.218530 9.994869 15 6 0 -0.866310 -0.575828 10.667862 16 6 0 -1.752726 -1.371676 9.948186 17 6 0 -1.708072 -1.373103 8.557290 18 1 0 -2.396819 -1.994802 7.989755 19 1 0 -2.477077 -1.990725 10.468171 20 1 0 -0.898376 -0.572155 11.753212 21 1 0 0.753751 0.840044 10.557802 22 1 0 0.822641 0.829553 8.064598 23 1 0 -1.493330 -1.251410 5.921435 24 1 0 2.149287 0.051166 4.161770 25 1 0 2.144332 -0.022588 1.677758 26 1 0 0.751102 -0.690212 -0.395788 27 1 0 -0.975052 -0.295518 -0.396533 28 1 0 0.230932 0.995806 -0.394691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507389 0.000000 3 C 2.526626 1.399166 0.000000 4 C 3.807706 2.427518 1.387023 0.000000 5 C 4.326552 2.819309 2.417102 1.399056 0.000000 6 C 3.813648 2.428445 2.775614 2.408693 1.398375 7 C 2.529601 1.395030 2.395603 2.774097 2.418449 8 H 2.731258 2.148557 3.383875 3.861299 3.399241 9 H 4.681133 3.409588 3.861514 3.393868 2.153275 10 N 5.734168 4.227217 3.685317 2.406568 1.408910 11 C 6.479494 4.993816 4.658567 3.481042 2.310369 12 C 7.938529 6.445125 6.022376 4.754432 3.693868 13 C 8.611429 7.104776 6.482896 5.123919 4.286182 14 C 9.997463 8.490534 7.859057 6.492071 5.671417 15 C 10.718458 9.219345 8.714853 7.385981 6.432682 16 C 10.194113 8.729295 8.385344 7.141459 6.061461 17 C 8.833467 7.382684 7.106159 5.919419 4.783837 18 H 8.576722 7.193403 7.085661 6.032416 4.837765 19 H 10.939904 9.507602 9.247036 8.051136 6.934168 20 H 11.801375 10.301036 9.777010 8.437126 7.508398 21 H 10.617957 9.120515 8.390204 7.010640 6.325161 22 H 8.148781 6.660472 5.913584 4.542704 3.903948 23 H 6.233735 4.824921 4.745852 3.789249 2.550216 24 H 4.684269 3.415815 2.159016 1.085494 2.140745 25 H 2.722783 2.151208 1.087502 2.143186 3.399116 26 H 1.094164 2.159312 2.744568 4.096574 4.835552 27 H 1.093296 2.159393 3.418653 4.577117 4.837543 28 H 1.095782 2.159367 2.963587 4.231479 4.820325 6 7 8 9 10 6 C 0.000000 7 C 1.391265 0.000000 8 H 2.144972 1.087372 0.000000 9 H 1.086378 2.152769 2.470084 0.000000 10 N 2.468587 3.728595 4.609104 2.715351 0.000000 11 C 2.896851 4.248277 4.954813 2.729040 1.273571 12 C 4.324721 5.696754 6.361760 4.012798 2.406835 13 C 5.155740 6.511153 7.269302 4.975531 2.878385 14 C 6.497829 7.867267 8.587069 6.229160 4.264186 15 C 7.082271 8.465713 9.082990 6.660205 5.068835 16 C 6.510502 7.865066 8.383117 5.983674 4.823094 17 C 5.165125 6.502409 7.021284 4.657737 3.648671 18 H 4.975010 6.224735 6.624136 4.378192 3.945937 19 H 7.261381 8.580203 9.013630 6.655528 5.769551 20 H 8.161308 9.546545 10.152180 7.717800 6.135195 21 H 7.246172 8.589093 9.354067 7.049304 4.929508 22 H 4.939011 6.222722 7.065230 4.942114 2.557008 23 H 2.664291 3.920855 4.469673 2.317799 2.075475 24 H 3.385623 3.859469 4.946581 4.280992 2.593401 25 H 3.863107 3.382662 4.284535 4.948962 4.548753 26 H 4.525802 3.347297 3.646036 5.456814 6.212820 27 H 4.039865 2.657103 2.421323 4.725259 6.232093 28 H 4.362930 3.136376 3.297466 5.210100 6.197132 11 12 13 14 15 11 C 0.000000 12 C 1.471472 0.000000 13 C 2.500343 1.399904 0.000000 14 C 3.768670 2.414106 1.387627 0.000000 15 C 4.261749 2.790412 2.413577 1.396228 0.000000 16 C 3.759330 2.419768 2.791219 2.414856 1.391777 17 C 2.476515 1.396646 2.416106 2.782134 2.408054 18 H 2.674879 2.151266 3.400013 3.869766 3.395321 19 H 4.625856 3.402203 3.876709 3.400300 2.153226 20 H 5.347574 3.876240 3.395954 2.154803 1.085830 21 H 4.643598 3.397965 2.145656 1.085767 2.154392 22 H 2.695763 2.142418 1.085314 2.162126 3.406557 23 H 1.100430 2.188791 3.456242 4.602060 4.835094 24 H 3.726119 4.774330 4.895006 6.196884 7.198346 25 H 5.576100 6.878525 7.227043 8.576721 9.496947 26 H 6.968095 8.415715 9.072311 10.452925 11.181836 27 H 6.814721 8.282535 9.084047 10.455868 11.068479 28 H 7.055825 8.482708 9.036934 10.419932 11.227379 16 17 18 19 20 16 C 0.000000 17 C 1.391613 0.000000 18 H 2.153739 1.087648 0.000000 19 H 1.085491 2.150416 2.479718 0.000000 20 H 2.151109 3.392793 4.293351 2.481123 0.000000 21 H 3.397906 3.867899 4.955533 4.296456 2.480491 22 H 3.876316 3.391010 4.283399 4.961781 4.304946 23 H 4.036889 2.647387 2.376315 4.710324 5.901270 24 H 7.122696 6.019001 6.285423 8.083518 8.204071 25 H 9.241595 7.999554 8.022031 10.124344 10.539206 26 H 10.664490 9.309752 9.051447 11.407807 12.261033 27 H 10.429578 9.048175 8.674031 11.098270 12.153136 28 H 10.794210 9.460942 9.281581 11.586822 12.300625 21 22 23 24 25 21 H 0.000000 22 H 2.494178 0.000000 23 H 5.560526 3.779851 0.000000 24 H 6.593867 4.194990 4.249916 0.000000 25 H 9.029564 6.577593 5.722882 2.485111 0.000000 26 H 11.059965 8.596100 6.727534 4.824510 2.585809 27 H 11.147902 8.722856 6.410855 5.537130 3.756027 28 H 10.966071 8.481587 6.922174 5.033266 2.998879 26 27 28 26 H 0.000000 27 H 1.770704 0.000000 28 H 1.764436 1.766895 0.000000 Stoichiometry C14H13N Framework group C1[X(C14H13N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.613182 -0.321595 -0.071922 2 6 0 -4.120397 -0.117214 -0.026719 3 6 0 -3.550525 1.085452 -0.458582 4 6 0 -2.182216 1.300002 -0.384204 5 6 0 -1.334174 0.295829 0.095190 6 6 0 -1.894707 -0.904949 0.541719 7 6 0 -3.270605 -1.101312 0.478765 8 1 0 -3.692449 -2.036749 0.838464 9 1 0 -1.253074 -1.670816 0.968302 10 7 0 0.047923 0.565160 0.143106 11 6 0 0.865669 -0.365558 -0.151916 12 6 0 2.324162 -0.184630 -0.079163 13 6 0 2.881729 1.026316 0.347989 14 6 0 4.260338 1.173219 0.405992 15 6 0 5.095757 0.115615 0.041299 16 6 0 4.547091 -1.090994 -0.383086 17 6 0 3.164673 -1.239062 -0.442942 18 1 0 2.730355 -2.178959 -0.776017 19 1 0 5.193623 -1.915186 -0.667680 20 1 0 6.173973 0.234656 0.089329 21 1 0 4.690001 2.113321 0.738390 22 1 0 2.213893 1.834722 0.627954 23 1 0 0.520208 -1.354064 -0.490235 24 1 0 -1.741722 2.237222 -0.709599 25 1 0 -4.195299 1.868602 -0.850504 26 1 0 -6.036804 0.059971 -1.005810 27 1 0 -5.871045 -1.380884 0.009992 28 1 0 -6.108800 0.205328 0.751154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6428215 0.2173347 0.2050042 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 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 **** 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+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 **** 15 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 **** 16 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 **** 17 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 **** 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 **** 23 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 **** 24 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 **** 25 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 **** 26 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 **** 27 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 **** 28 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 251 symmetry adapted cartesian basis functions of A symmetry. There are 251 symmetry adapted basis functions of A symmetry. 251 basis functions, 472 primitive gaussians, 251 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 835.7320757449 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 251 RedAO= T EigKep= 4.12D-04 NBF= 251 NBsUse= 251 1.00D-06 EigRej= -1.00D+00 NBFU= 251 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -595.802156344 A.U. after 15 cycles NFock= 15 Conv=0.92D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.75911 -10.59603 -10.57572 -10.55910 -10.55777 Alpha occ. eigenvalues -- -10.55646 -10.55464 -10.55332 -10.55315 -10.55117 Alpha occ. eigenvalues -- -10.54713 -10.54573 -10.54462 -10.54309 -10.54026 Alpha occ. eigenvalues -- -1.04400 -0.96460 -0.94795 -0.87329 -0.84672 Alpha occ. eigenvalues -- -0.84206 -0.83711 -0.77611 -0.72329 -0.69255 Alpha occ. eigenvalues -- -0.69029 -0.66378 -0.63414 -0.59121 -0.58718 Alpha occ. eigenvalues -- -0.54132 -0.53252 -0.52503 -0.50652 -0.49500 Alpha occ. eigenvalues -- -0.48963 -0.48725 -0.48227 -0.48002 -0.46019 Alpha occ. eigenvalues -- -0.44510 -0.43254 -0.41077 -0.40818 -0.40085 Alpha occ. eigenvalues -- -0.39646 -0.38492 -0.33593 -0.30743 -0.30328 Alpha occ. eigenvalues -- -0.29955 -0.26145 Alpha virt. eigenvalues -- -0.02029 0.03346 0.03811 0.05168 0.10142 Alpha virt. eigenvalues -- 0.13936 0.14568 0.16145 0.17234 0.18638 Alpha virt. eigenvalues -- 0.20051 0.20449 0.20986 0.21589 0.22598 Alpha virt. eigenvalues -- 0.22830 0.23438 0.23703 0.25238 0.25733 Alpha virt. eigenvalues -- 0.27712 0.30348 0.30776 0.34653 0.34872 Alpha virt. eigenvalues -- 0.35188 0.37665 0.38170 0.39110 0.40150 Alpha virt. eigenvalues -- 0.41133 0.48184 0.52759 0.54598 0.55180 Alpha virt. eigenvalues -- 0.56176 0.57324 0.57661 0.59147 0.59534 Alpha virt. eigenvalues -- 0.60303 0.60971 0.61824 0.62292 0.62683 Alpha virt. eigenvalues -- 0.63998 0.64434 0.64724 0.65175 0.65926 Alpha virt. eigenvalues -- 0.66235 0.66769 0.67398 0.67952 0.69051 Alpha virt. eigenvalues -- 0.70128 0.71226 0.72452 0.72563 0.75529 Alpha virt. eigenvalues -- 0.77410 0.78187 0.78632 0.80646 0.81992 Alpha virt. eigenvalues -- 0.84554 0.86797 0.88022 0.89004 0.90508 Alpha virt. eigenvalues -- 0.90939 0.91235 0.91775 0.92234 0.93239 Alpha virt. eigenvalues -- 0.93397 0.94365 0.96429 0.96871 0.97465 Alpha virt. eigenvalues -- 0.98101 0.99926 1.00076 1.02201 1.03476 Alpha virt. eigenvalues -- 1.05416 1.06074 1.07175 1.10780 1.12064 Alpha virt. eigenvalues -- 1.12387 1.15344 1.16570 1.19900 1.21586 Alpha virt. eigenvalues -- 1.22382 1.23630 1.25071 1.28941 1.30329 Alpha virt. eigenvalues -- 1.31212 1.34084 1.37555 1.39637 1.41300 Alpha virt. eigenvalues -- 1.45029 1.47527 1.48258 1.48931 1.49653 Alpha virt. eigenvalues -- 1.50894 1.52254 1.53157 1.54076 1.54352 Alpha virt. eigenvalues -- 1.55950 1.56972 1.57568 1.66558 1.71489 Alpha virt. eigenvalues -- 1.80716 1.82627 1.84962 1.85886 1.86522 Alpha virt. eigenvalues -- 1.88505 1.89502 1.91229 1.93106 1.94594 Alpha virt. eigenvalues -- 1.96182 1.96748 1.98285 2.02634 2.03547 Alpha virt. eigenvalues -- 2.04572 2.06197 2.06494 2.10185 2.11145 Alpha virt. eigenvalues -- 2.14589 2.16681 2.17267 2.18412 2.18782 Alpha virt. eigenvalues -- 2.20035 2.22884 2.24494 2.24816 2.29714 Alpha virt. eigenvalues -- 2.31241 2.33235 2.33863 2.35016 2.35060 Alpha virt. eigenvalues -- 2.35771 2.39183 2.40041 2.43649 2.47666 Alpha virt. eigenvalues -- 2.51907 2.53761 2.59683 2.61992 2.63051 Alpha virt. eigenvalues -- 2.65945 2.66409 2.68418 2.69603 2.75699 Alpha virt. eigenvalues -- 2.76455 2.77281 2.78230 2.80115 2.83376 Alpha virt. eigenvalues -- 2.84181 2.89159 2.96698 2.99025 3.00337 Alpha virt. eigenvalues -- 3.18730 3.24293 3.43679 3.44977 4.08906 Alpha virt. eigenvalues -- 4.11906 4.12891 4.13613 4.14913 4.15352 Alpha virt. eigenvalues -- 4.18717 4.23695 4.29055 4.35693 4.36813 Alpha virt. eigenvalues -- 4.42745 4.49061 4.72938 4.76668 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.75911 -10.59603 -10.57572 -10.55910 -10.55777 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S -0.00001 -0.00001 -0.00004 0.00000 0.00000 3 2PX 0.00001 0.00000 0.00006 0.00000 0.00000 4 2PY 0.00001 0.00001 0.00001 0.00000 0.00000 5 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 6 3S 0.00020 0.00017 0.00140 -0.00001 0.00002 7 3PX 0.00008 0.00007 0.00051 0.00000 0.00001 8 3PY -0.00003 -0.00006 0.00010 -0.00002 0.00001 9 3PZ 0.00000 0.00001 -0.00002 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.00001 -0.00001 0.00001 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00001 -0.00038 0.00001 -0.00001 17 2S -0.00001 -0.00004 -0.00033 0.00001 0.00000 18 2PX -0.00003 -0.00001 -0.00010 0.00000 0.00000 19 2PY 0.00000 0.00001 -0.00003 0.00000 0.00000 20 2PZ -0.00001 -0.00002 0.00001 0.00000 0.00000 21 3S 0.00013 0.00066 0.00495 -0.00017 0.00001 22 3PX 0.00030 0.00048 0.00387 -0.00009 0.00003 23 3PY 0.00010 -0.00004 0.00034 0.00011 -0.00005 24 3PZ 0.00000 0.00014 0.00027 -0.00006 0.00002 25 4XX -0.00001 -0.00001 -0.00002 0.00000 0.00000 26 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 27 4ZZ -0.00001 -0.00001 -0.00008 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 30 4YZ 0.00000 -0.00001 -0.00006 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0.03713 0.15694 -0.08844 -0.17859 171 2S -1.37482 -0.20802 -0.86076 0.44102 0.80597 172 2PX -0.15069 0.00453 0.05119 -0.01079 0.06343 173 2PY -0.07772 -0.02271 -0.12362 0.06106 0.11285 174 2PZ -0.02774 -0.00814 -0.04277 0.02116 0.03969 175 3S -1.55952 -0.29149 -1.43890 1.08680 3.23856 176 3PX 0.25361 0.02899 0.05600 -0.22961 -0.59451 177 3PY 0.22789 0.06475 0.44581 -0.27550 -1.17523 178 3PZ 0.08049 0.02273 0.15543 -0.09830 -0.41332 179 4XX 1.14927 0.16053 0.70414 -0.38997 -0.88493 180 4YY 0.91579 0.15420 0.66666 -0.35800 -0.68764 181 4ZZ 0.88580 0.13995 0.58416 -0.32249 -0.61258 182 4XY -0.02642 -0.02021 -0.12465 0.06167 0.09727 183 4XZ -0.00769 -0.00684 -0.04250 0.02133 0.03230 184 4YZ 0.01373 0.00625 0.03707 -0.01598 -0.03414 185 15 C 1S 0.01077 -0.03845 -0.23834 0.10383 0.17120 186 2S -0.06113 0.21860 1.34180 -0.56276 -0.76473 187 2PX 0.01548 0.02315 0.14663 -0.06943 -0.13003 188 2PY -0.17772 -0.01049 0.01475 -0.00757 -0.01678 189 2PZ -0.06191 -0.00371 0.00596 -0.00324 -0.00659 190 3S -0.09568 0.30201 2.06789 -1.04952 -3.10513 191 3PX -0.00605 -0.09245 -0.59533 0.35477 1.34275 192 3PY 0.17816 -0.00248 -0.05964 0.08641 0.16328 193 3PZ 0.06219 -0.00092 -0.02409 0.03289 0.06442 194 4XX 0.01405 -0.15330 -0.93927 0.40612 0.63252 195 4YY 0.07759 -0.17652 -1.14727 0.50766 0.84621 196 4ZZ 0.04443 -0.14618 -0.90428 0.38966 0.61077 197 4XY 0.13247 0.01311 0.03118 -0.02126 -0.03328 198 4XZ 0.04612 0.00443 0.01042 -0.00732 -0.01124 199 4YZ 0.01620 -0.01392 -0.11133 0.05403 0.10777 200 16 C 1S -0.25054 0.00636 0.15570 -0.07057 -0.17513 201 2S 1.45398 -0.01918 -0.83369 0.37939 0.79706 202 2PX 0.15789 0.02492 0.03416 0.00495 0.09116 203 2PY -0.05939 0.01916 0.13850 -0.05551 -0.09570 204 2PZ -0.01975 0.00672 0.04850 -0.01949 -0.03289 205 3S 1.61657 -0.13753 -1.51448 0.73876 3.15272 206 3PX -0.28651 0.03128 0.22283 -0.06292 -0.80465 207 3PY 0.21802 -0.06061 -0.43928 0.25041 1.02818 208 3PZ 0.07439 -0.02171 -0.15172 0.08652 0.35480 209 4XX -1.17821 -0.00256 0.62366 -0.31063 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3PY -1.29078 54 3PZ 0.40973 55 4XX -0.95870 56 4YY -0.74759 57 4ZZ -0.67508 58 4XY 0.11419 59 4XZ -0.08286 60 4YZ 0.06319 61 5 C 1S 0.24843 62 2S -1.21876 63 2PX -0.06593 64 2PY -0.01250 65 2PZ -0.00009 66 3S -3.19568 67 3PX 2.02259 68 3PY 0.56705 69 3PZ -0.03210 70 4XX 1.10594 71 4YY 1.15731 72 4ZZ 0.89231 73 4XY 0.00351 74 4XZ 0.03287 75 4YZ -0.14364 76 6 C 1S -0.18502 77 2S 0.81495 78 2PX 0.07727 79 2PY -0.12175 80 2PZ 0.05898 81 3S 3.61210 82 3PX -0.89623 83 3PY 1.22460 84 3PZ -0.61137 85 4XX -0.84110 86 4YY -0.78658 87 4ZZ -0.64461 88 4XY -0.15214 89 4XZ 0.04056 90 4YZ 0.06667 91 7 C 1S 0.17002 92 2S -0.78966 93 2PX 0.04203 94 2PY 0.11237 95 2PZ -0.04141 96 3S -3.31808 97 3PX -0.49934 98 3PY -1.21605 99 3PZ 0.45748 100 4XX 0.85125 101 4YY 0.66593 102 4ZZ 0.59460 103 4XY -0.08066 104 4XZ 0.06895 105 4YZ -0.05931 106 8 H 1S -0.07802 107 2S -0.12962 108 9 H 1S 0.08741 109 2S 0.20587 110 10 N 1S -0.01010 111 2S 0.19534 112 2PX 0.01299 113 2PY 0.07012 114 2PZ 0.01938 115 3S -0.71888 116 3PX 0.47335 117 3PY 0.13303 118 3PZ 0.05694 119 4XX -0.32949 120 4YY -0.12099 121 4ZZ 0.01359 122 4XY 0.00946 123 4XZ -0.01063 124 4YZ -0.01868 125 11 C 1S 0.07374 126 2S -0.46917 127 2PX 0.00896 128 2PY 0.07804 129 2PZ 0.03258 130 3S -0.23949 131 3PX -0.17422 132 3PY -0.07161 133 3PZ -0.02840 134 4XX 0.42551 135 4YY 0.35030 136 4ZZ 0.25982 137 4XY -0.04159 138 4XZ -0.02049 139 4YZ 0.04812 140 12 C 1S -0.11445 141 2S 0.58127 142 2PX -0.03029 143 2PY 0.00478 144 2PZ 0.00128 145 3S 1.78512 146 3PX 0.57283 147 3PY 0.14434 148 3PZ 0.05707 149 4XX -0.52486 150 4YY -0.53202 151 4ZZ -0.40993 152 4XY 0.00796 153 4XZ 0.00045 154 4YZ -0.05710 155 13 C 1S 0.07694 156 2S -0.35822 157 2PX 0.02256 158 2PY -0.06266 159 2PZ -0.02151 160 3S -1.34011 161 3PX -0.20089 162 3PY 0.56601 163 3PZ 0.19598 164 4XX 0.36694 165 4YY 0.33073 166 4ZZ 0.26884 167 4XY 0.05850 168 4XZ 0.02085 169 4YZ 0.02882 170 14 C 1S -0.06392 171 2S 0.29708 172 2PX 0.03006 173 2PY 0.04204 174 2PZ 0.01479 175 3S 1.14690 176 3PX -0.12298 177 3PY -0.50479 178 3PZ -0.17649 179 4XX -0.33550 180 4YY -0.24645 181 4ZZ -0.21712 182 4XY 0.03292 183 4XZ 0.01063 184 4YZ -0.01338 185 15 C 1S 0.06232 186 2S -0.27008 187 2PX -0.04701 188 2PY -0.00520 189 2PZ -0.00204 190 3S -1.23637 191 3PX 0.53408 192 3PY 0.01365 193 3PZ 0.00750 194 4XX 0.22787 195 4YY 0.30870 196 4ZZ 0.22057 197 4XY -0.00938 198 4XZ -0.00311 199 4YZ 0.04039 200 16 C 1S -0.06830 201 2S 0.29859 202 2PX 0.03527 203 2PY -0.03696 204 2PZ -0.01273 205 3S 1.31825 206 3PX -0.39238 207 3PY 0.40147 208 3PZ 0.13829 209 4XX -0.31989 210 4YY -0.27778 211 4ZZ -0.23402 212 4XY -0.05127 213 4XZ -0.01850 214 4YZ -0.02050 215 17 C 1S 0.08209 216 2S -0.38519 217 2PX 0.01797 218 2PY 0.06440 219 2PZ 0.02261 220 3S -1.43808 221 3PX -0.30150 222 3PY -0.52527 223 3PZ -0.18656 224 4XX 0.40403 225 4YY 0.34052 226 4ZZ 0.28240 227 4XY -0.05725 228 4XZ -0.01881 229 4YZ 0.02610 230 18 H 1S -0.04436 231 2S -0.05875 232 19 H 1S 0.03020 233 2S 0.06275 234 20 H 1S -0.02580 235 2S -0.05791 236 21 H 1S 0.03420 237 2S 0.06386 238 22 H 1S -0.02166 239 2S -0.11760 240 23 H 1S -0.04656 241 2S -0.00230 242 24 H 1S 0.09919 243 2S 0.18041 244 25 H 1S -0.07418 245 2S -0.10211 246 26 H 1S -0.00274 247 2S 0.05354 248 27 H 1S -0.01424 249 2S 0.07249 250 28 H 1S 0.00872 251 2S 0.03791 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05325 2 2S -0.06328 0.28320 3 2PX 0.00250 -0.00271 0.37976 4 2PY 0.00060 -0.00116 -0.00408 0.39988 5 2PZ 0.00017 -0.00054 -0.00107 -0.00118 0.39891 6 3S -0.17867 0.27850 0.03789 0.00141 -0.00078 7 3PX -0.00066 -0.00233 0.19555 -0.00452 -0.00178 8 3PY -0.00008 -0.00086 -0.00807 0.20803 -0.00142 9 3PZ -0.00018 -0.00018 -0.00285 -0.00175 0.20519 10 4XX -0.01346 -0.00144 0.01468 0.00465 0.00111 11 4YY -0.01528 0.00223 -0.00792 -0.01929 0.00362 12 4ZZ -0.01520 0.00209 -0.01209 0.01365 -0.00508 13 4XY 0.00034 -0.00060 0.00564 -0.01030 -0.00079 14 4XZ 0.00004 -0.00009 0.00151 -0.00079 -0.01543 15 4YZ 0.00010 -0.00016 -0.00060 0.00434 0.01592 16 2 C 1S 0.01234 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0.00000 0.00000 0.00000 0.00000 0.00000 248 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 249 2S 0.00000 0.00000 0.00000 0.00000 0.00000 250 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 251 2S 0.00000 0.00000 0.00000 0.00000 0.00000 236 237 238 239 240 236 21 H 1S 0.21260 237 2S 0.10039 0.12480 238 22 H 1S -0.00001 -0.00068 0.20914 239 2S -0.00057 -0.00256 0.09138 0.11588 240 23 H 1S 0.00000 0.00000 0.00000 0.00002 0.21284 241 2S 0.00000 0.00000 0.00000 0.00037 0.11154 242 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 243 2S 0.00000 0.00000 0.00000 0.00006 0.00000 244 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 245 2S 0.00000 0.00000 0.00000 0.00000 0.00000 246 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 247 2S 0.00000 0.00000 0.00000 0.00000 0.00000 248 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 249 2S 0.00000 0.00000 0.00000 0.00000 0.00000 250 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 251 2S 0.00000 0.00000 0.00000 0.00000 0.00000 241 242 243 244 245 241 2S 0.18708 242 24 H 1S 0.00000 0.21097 243 2S 0.00012 0.09944 0.13117 244 25 H 1S 0.00000 -0.00001 -0.00070 0.21216 245 2S 0.00000 -0.00073 -0.00322 0.10411 0.13693 246 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00029 247 2S 0.00000 0.00000 0.00000 0.00019 0.00251 248 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 249 2S 0.00000 0.00000 0.00000 0.00001 0.00002 250 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00007 251 2S 0.00000 0.00000 0.00000 0.00004 0.00068 246 247 248 249 250 246 26 H 1S 0.20735 247 2S 0.10068 0.12568 248 27 H 1S -0.00040 -0.00547 0.20780 249 2S -0.00536 -0.01390 0.10045 0.12450 250 28 H 1S -0.00042 -0.00595 -0.00041 -0.00552 0.20703 251 2S -0.00608 -0.01683 -0.00581 -0.01498 0.10030 251 251 2S 0.12544 Gross orbital populations: 1 1 1 C 1S 1.99355 2 2S 0.65626 3 2PX 0.69022 4 2PY 0.71610 5 2PZ 0.71459 6 3S 0.64386 7 3PX 0.30863 8 3PY 0.39381 9 3PZ 0.39117 10 4XX 0.00256 11 4YY 0.00939 12 4ZZ 0.00782 13 4XY 0.00520 14 4XZ 0.00795 15 4YZ 0.00485 16 2 C 1S 1.99356 17 2S 0.69655 18 2PX 0.72626 19 2PY 0.72779 20 2PZ 0.58683 21 3S 0.44649 22 3PX 0.14744 23 3PY 0.17420 24 3PZ 0.36474 25 4XX 0.00614 26 4YY 0.00074 27 4ZZ -0.01595 28 4XY 0.01166 29 4XZ 0.00661 30 4YZ 0.00548 31 3 C 1S 1.99356 32 2S 0.69329 33 2PX 0.74923 34 2PY 0.71671 35 2PZ 0.58884 36 3S 0.52669 37 3PX 0.23335 38 3PY 0.26701 39 3PZ 0.42099 40 4XX 0.00682 41 4YY 0.00528 42 4ZZ -0.01667 43 4XY 0.01194 44 4XZ 0.00623 45 4YZ 0.00471 46 4 C 1S 1.99356 47 2S 0.69544 48 2PX 0.75461 49 2PY 0.71630 50 2PZ 0.58741 51 3S 0.51364 52 3PX 0.19242 53 3PY 0.28720 54 3PZ 0.40634 55 4XX 0.00500 56 4YY 0.00825 57 4ZZ -0.01686 58 4XY 0.01143 59 4XZ 0.00643 60 4YZ 0.00391 61 5 C 1S 1.99362 62 2S 0.70110 63 2PX 0.68943 64 2PY 0.74075 65 2PZ 0.60914 66 3S 0.39672 67 3PX 0.08495 68 3PY 0.16411 69 3PZ 0.36608 70 4XX 0.01193 71 4YY 0.00222 72 4ZZ -0.01703 73 4XY 0.01778 74 4XZ 0.00958 75 4YZ 0.00579 76 6 C 1S 1.99356 77 2S 0.69311 78 2PX 0.75157 79 2PY 0.70532 80 2PZ 0.60283 81 3S 0.49460 82 3PX 0.23087 83 3PY 0.26583 84 3PZ 0.41750 85 4XX 0.00671 86 4YY 0.00475 87 4ZZ -0.01617 88 4XY 0.01149 89 4XZ 0.00634 90 4YZ 0.00470 91 7 C 1S 1.99356 92 2S 0.69405 93 2PX 0.75043 94 2PY 0.71332 95 2PZ 0.58962 96 3S 0.52172 97 3PX 0.21529 98 3PY 0.30193 99 3PZ 0.41606 100 4XX 0.00498 101 4YY 0.00838 102 4ZZ -0.01645 103 4XY 0.01056 104 4XZ 0.00681 105 4YZ 0.00411 106 8 H 1S 0.52684 107 2S 0.31781 108 9 H 1S 0.52509 109 2S 0.31330 110 10 N 1S 1.99417 111 2S 0.79445 112 2PX 0.78373 113 2PY 0.93437 114 2PZ 0.67907 115 3S 1.00584 116 3PX 0.29117 117 3PY 0.51796 118 3PZ 0.47613 119 4XX 0.00516 120 4YY -0.01795 121 4ZZ -0.01732 122 4XY 0.01091 123 4XZ 0.00602 124 4YZ 0.00766 125 11 C 1S 1.99343 126 2S 0.71023 127 2PX 0.74466 128 2PY 0.71234 129 2PZ 0.54641 130 3S 0.43146 131 3PX 0.17751 132 3PY 0.23666 133 3PZ 0.35762 134 4XX 0.01120 135 4YY 0.01709 136 4ZZ -0.01716 137 4XY 0.01364 138 4XZ 0.00884 139 4YZ 0.00698 140 12 C 1S 1.99359 141 2S 0.69726 142 2PX 0.73448 143 2PY 0.74300 144 2PZ 0.59112 145 3S 0.46090 146 3PX 0.18359 147 3PY 0.12839 148 3PZ 0.38383 149 4XX 0.00810 150 4YY 0.00262 151 4ZZ -0.01719 152 4XY 0.01037 153 4XZ 0.00523 154 4YZ 0.00577 155 13 C 1S 1.99357 156 2S 0.69715 157 2PX 0.75967 158 2PY 0.72798 159 2PZ 0.56390 160 3S 0.51302 161 3PX 0.20033 162 3PY 0.29898 163 3PZ 0.39981 164 4XX 0.00740 165 4YY 0.00656 166 4ZZ -0.01723 167 4XY 0.01249 168 4XZ 0.00569 169 4YZ 0.00405 170 14 C 1S 1.99354 171 2S 0.69493 172 2PX 0.75491 173 2PY 0.72462 174 2PZ 0.57390 175 3S 0.51633 176 3PX 0.19650 177 3PY 0.27687 178 3PZ 0.41759 179 4XX 0.00495 180 4YY 0.00979 181 4ZZ -0.01746 182 4XY 0.01131 183 4XZ 0.00611 184 4YZ 0.00388 185 15 C 1S 1.99354 186 2S 0.69687 187 2PX 0.74571 188 2PY 0.73277 189 2PZ 0.56896 190 3S 0.51070 191 3PX 0.27425 192 3PY 0.21066 193 3PZ 0.40366 194 4XX 0.01729 195 4YY 0.00132 196 4ZZ -0.01767 197 4XY 0.00905 198 4XZ 0.00295 199 4YZ 0.00573 200 16 C 1S 1.99354 201 2S 0.69461 202 2PX 0.74998 203 2PY 0.72798 204 2PZ 0.57718 205 3S 0.51332 206 3PX 0.22067 207 3PY 0.25866 208 3PZ 0.41479 209 4XX 0.00695 210 4YY 0.00720 211 4ZZ -0.01764 212 4XY 0.01235 213 4XZ 0.00552 214 4YZ 0.00411 215 17 C 1S 1.99356 216 2S 0.69619 217 2PX 0.75851 218 2PY 0.72123 219 2PZ 0.57052 220 3S 0.51131 221 3PX 0.21618 222 3PY 0.29059 223 3PZ 0.42250 224 4XX 0.00520 225 4YY 0.00938 226 4ZZ -0.01761 227 4XY 0.01148 228 4XZ 0.00644 229 4YZ 0.00382 230 18 H 1S 0.52596 231 2S 0.30998 232 19 H 1S 0.52718 233 2S 0.30523 234 20 H 1S 0.52734 235 2S 0.30516 236 21 H 1S 0.52709 237 2S 0.30405 238 22 H 1S 0.52021 239 2S 0.28427 240 23 H 1S 0.52504 241 2S 0.32925 242 24 H 1S 0.52399 243 2S 0.30552 244 25 H 1S 0.52654 245 2S 0.31701 246 26 H 1S 0.51929 247 2S 0.30647 248 27 H 1S 0.52074 249 2S 0.30947 250 28 H 1S 0.51762 251 2S 0.29971 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.198535 0.348331 -0.064623 0.005603 0.000432 0.006799 2 C 0.348331 4.662042 0.559520 -0.035494 -0.027999 -0.036877 3 C -0.064623 0.559520 4.957820 0.520348 -0.023034 -0.049382 4 C 0.005603 -0.035494 0.520348 4.965207 0.551987 -0.060156 5 C 0.000432 -0.027999 -0.023034 0.551987 4.597753 0.528367 6 C 0.006799 -0.036877 -0.049382 -0.060156 0.528367 5.033627 7 C -0.057009 0.579683 -0.028879 -0.044854 -0.017250 0.490359 8 H -0.007882 -0.039714 0.005249 0.000633 0.002728 -0.035233 9 H -0.000162 0.003220 0.000525 0.004963 -0.040946 0.358759 10 N 0.000001 0.000328 0.004740 -0.067412 0.296449 -0.071246 11 C 0.000000 0.000019 -0.000180 0.001852 -0.055644 -0.011145 12 C 0.000000 0.000000 0.000002 -0.000387 0.006110 0.000243 13 C 0.000000 0.000000 0.000000 0.000006 0.000377 0.000032 14 C 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 17 C 0.000000 0.000000 0.000000 0.000004 -0.000171 -0.000019 18 H 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000004 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 -0.000030 -0.000025 0.000026 23 H 0.000000 -0.000017 -0.000008 0.000924 -0.009749 0.011921 24 H -0.000145 0.003543 -0.037339 0.357472 -0.036451 0.006566 25 H -0.006564 -0.044951 0.365462 -0.035472 0.003194 0.000488 26 H 0.374996 -0.031249 -0.003173 0.000140 0.000000 -0.000136 27 H 0.375998 -0.033246 0.003440 -0.000137 -0.000001 0.000246 28 H 0.371661 -0.028606 -0.002496 -0.000111 0.000049 -0.000209 7 8 9 10 11 12 1 C -0.057009 -0.007882 -0.000162 0.000001 0.000000 0.000000 2 C 0.579683 -0.039714 0.003220 0.000328 0.000019 0.000000 3 C -0.028879 0.005249 0.000525 0.004740 -0.000180 0.000002 4 C -0.044854 0.000633 0.004963 -0.067412 0.001852 -0.000387 5 C -0.017250 0.002728 -0.040946 0.296449 -0.055644 0.006110 6 C 0.490359 -0.035233 0.358759 -0.071246 -0.011145 0.000243 7 C 4.955914 0.360732 -0.034065 0.006159 0.000323 0.000004 8 H 0.360732 0.557387 -0.004394 -0.000109 -0.000006 0.000000 9 H -0.034065 -0.004394 0.550595 -0.008373 0.003899 -0.000325 10 N 0.006159 -0.000109 -0.008373 6.889944 0.542005 -0.069266 11 C 0.000323 -0.000006 0.003899 0.542005 4.878030 0.340610 12 C 0.000004 0.000000 -0.000325 -0.069266 0.340610 4.800178 13 C -0.000001 0.000000 0.000012 -0.002721 -0.049438 0.536255 14 C 0.000000 0.000000 0.000000 0.000530 0.006709 -0.024613 15 C 0.000000 0.000000 0.000000 0.000003 0.000421 -0.034157 16 C 0.000000 0.000000 0.000000 -0.000149 0.005527 -0.021392 17 C 0.000000 0.000000 0.000005 0.004024 -0.045440 0.540921 18 H 0.000000 0.000000 0.000004 0.000128 -0.006728 -0.043122 19 H 0.000000 0.000000 0.000000 0.000001 -0.000153 0.002960 20 H 0.000000 0.000000 0.000000 0.000000 0.000006 0.000588 21 H 0.000000 0.000000 0.000000 0.000001 -0.000166 0.002950 22 H 0.000000 0.000000 0.000002 0.014893 -0.012362 -0.034023 23 H -0.000684 0.000027 0.004812 -0.067365 0.352358 -0.072425 24 H 0.000193 0.000018 -0.000145 -0.001099 0.000407 -0.000068 25 H 0.005198 -0.000168 0.000018 -0.000106 0.000001 0.000000 26 H 0.002150 0.000050 0.000003 0.000000 0.000000 0.000000 27 H -0.002545 0.005090 -0.000006 0.000000 0.000000 0.000000 28 H -0.001084 0.000238 0.000002 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000006 0.000000 0.000000 0.000000 0.000004 0.000000 5 C 0.000377 -0.000006 0.000000 0.000002 -0.000171 0.000002 6 C 0.000032 0.000000 0.000000 0.000000 -0.000019 -0.000004 7 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000012 0.000000 0.000000 0.000000 0.000005 0.000004 10 N -0.002721 0.000530 0.000003 -0.000149 0.004024 0.000128 11 C -0.049438 0.006709 0.000421 0.005527 -0.045440 -0.006728 12 C 0.536255 -0.024613 -0.034157 -0.021392 0.540921 -0.043122 13 C 4.961111 0.525138 -0.041173 -0.041315 -0.060701 0.005333 14 C 0.525138 4.896403 0.548115 -0.031273 -0.045871 0.000239 15 C -0.041173 0.548115 4.864864 0.560257 -0.041907 0.004138 16 C -0.041315 -0.031273 0.560257 4.871831 0.531168 -0.039102 17 C -0.060701 -0.045871 -0.041907 0.531168 4.982821 0.363314 18 H 0.005333 0.000239 0.004138 -0.039102 0.363314 0.549256 19 H 0.000729 0.003921 -0.038486 0.368143 -0.035651 -0.004296 20 H 0.003945 -0.038929 0.369396 -0.038831 0.004244 -0.000151 21 H -0.035415 0.368757 -0.039478 0.003967 0.000765 0.000016 22 H 0.363423 -0.041263 0.003816 0.000190 0.005668 -0.000128 23 H 0.007762 -0.000083 -0.000019 0.000200 -0.003898 0.007034 24 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000145 2 C 0.000000 0.000000 0.000000 0.000000 -0.000017 0.003543 3 C 0.000000 0.000000 0.000000 0.000000 -0.000008 -0.037339 4 C 0.000000 0.000000 0.000000 -0.000030 0.000924 0.357472 5 C 0.000000 0.000000 0.000000 -0.000025 -0.009749 -0.036451 6 C 0.000000 0.000000 0.000000 0.000026 0.011921 0.006566 7 C 0.000000 0.000000 0.000000 0.000000 -0.000684 0.000193 8 H 0.000000 0.000000 0.000000 0.000000 0.000027 0.000018 9 H 0.000000 0.000000 0.000000 0.000002 0.004812 -0.000145 10 N 0.000001 0.000000 0.000001 0.014893 -0.067365 -0.001099 11 C -0.000153 0.000006 -0.000166 -0.012362 0.352358 0.000407 12 C 0.002960 0.000588 0.002950 -0.034023 -0.072425 -0.000068 13 C 0.000729 0.003945 -0.035415 0.363423 0.007762 0.000007 14 C 0.003921 -0.038929 0.368757 -0.041263 -0.000083 0.000000 15 C -0.038486 0.369396 -0.039478 0.003816 -0.000019 0.000000 16 C 0.368143 -0.038831 0.003967 0.000190 0.000200 0.000000 17 C -0.035651 0.004244 0.000765 0.005668 -0.003898 0.000000 18 H -0.004296 -0.000151 0.000016 -0.000128 0.007034 0.000000 19 H 0.539841 -0.004464 -0.000150 0.000015 0.000000 0.000000 20 H -0.004464 0.541285 -0.004466 -0.000130 0.000000 0.000000 21 H -0.000150 -0.004466 0.538177 -0.003824 0.000002 0.000000 22 H 0.000015 -0.000130 -0.003824 0.507784 0.000382 0.000065 23 H 0.000000 0.000000 0.000002 0.000382 0.622992 0.000122 24 H 0.000000 0.000000 0.000000 0.000065 0.000122 0.541021 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.004658 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 25 26 27 28 1 C -0.006564 0.374996 0.375998 0.371661 2 C -0.044951 -0.031249 -0.033246 -0.028606 3 C 0.365462 -0.003173 0.003440 -0.002496 4 C -0.035472 0.000140 -0.000137 -0.000111 5 C 0.003194 0.000000 -0.000001 0.000049 6 C 0.000488 -0.000136 0.000246 -0.000209 7 C 0.005198 0.002150 -0.002545 -0.001084 8 H -0.000168 0.000050 0.005090 0.000238 9 H 0.000018 0.000003 -0.000006 0.000002 10 N -0.000106 0.000000 0.000000 0.000000 11 C 0.000001 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H -0.004658 -0.000001 0.000002 -0.000001 25 H 0.557300 0.002992 0.000025 0.000792 26 H 0.002992 0.534396 -0.025128 -0.029281 27 H 0.000025 -0.025128 0.533188 -0.026716 28 H 0.000792 -0.029281 -0.026716 0.533084 Mulliken charges: 1 1 C -0.545971 2 C 0.121466 3 C -0.207992 4 C -0.165084 5 C 0.223826 6 C -0.173024 7 C -0.214345 8 H 0.155356 9 H 0.161601 10 N -0.471359 11 C 0.049093 12 C 0.068957 13 C -0.173368 14 C -0.167775 15 C -0.155791 16 C -0.169222 17 C -0.199276 18 H 0.164069 19 H 0.167591 20 H 0.167506 21 H 0.168864 22 H 0.195520 23 H 0.145711 24 H 0.170488 25 H 0.156449 26 H 0.174239 27 H 0.169790 28 H 0.182678 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019263 2 C 0.121466 3 C -0.051543 4 C 0.005404 5 C 0.223826 6 C -0.011424 7 C -0.058989 10 N -0.471359 11 C 0.194804 12 C 0.068957 13 C 0.022153 14 C 0.001090 15 C 0.011715 16 C -0.001631 17 C -0.035207 Electronic spatial extent (au): = 5135.2574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2822 Y= -1.1494 Z= -0.3614 Tot= 1.2375 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.6357 YY= -80.7694 ZZ= -91.3921 XY= -0.4329 XZ= 0.4277 YZ= -0.1731 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.2967 YY= 0.1630 ZZ= -10.4597 XY= -0.4329 XZ= 0.4277 YZ= -0.1731 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.0684 YYY= -0.3518 ZZZ= -0.0779 XYY= 4.3924 XXY= 1.8248 XXZ= -1.8429 XZZ= -5.8173 YZZ= 0.0737 YYZ= -0.9588 XYZ= 16.3174 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5709.6412 YYYY= -536.1608 ZZZZ= -177.9275 XXXY= -0.0039 XXXZ= 14.7158 YYYX= 2.1462 YYYZ= -0.0083 ZZZX= 3.0426 ZZZY= -0.4420 XXYY= -1076.2480 XXZZ= -1149.4818 YYZZ= -121.7462 XXYZ= 17.2614 YYXZ= 0.2999 ZZXY= -1.9036 N-N= 8.357320757449D+02 E-N=-3.051612208410D+03 KE= 5.906131558890D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.759108 22.028111 2 O -10.596034 15.929470 3 O -10.575722 15.931336 4 O -10.559102 15.925539 5 O -10.557770 15.931297 6 O -10.556458 15.925531 7 O -10.554640 15.933613 8 O -10.553321 15.929219 9 O -10.553152 15.928369 10 O -10.551170 15.932859 11 O -10.547131 15.925849 12 O -10.545730 15.933814 13 O -10.544615 15.926334 14 O -10.543091 15.933062 15 O -10.540262 15.931967 16 O -1.044002 1.865479 17 O -0.964596 1.469228 18 O -0.947948 1.516137 19 O -0.873290 1.548461 20 O -0.846716 1.566579 21 O -0.842056 1.584877 22 O -0.837111 1.568167 23 O -0.776106 1.550397 24 O -0.723293 1.562868 25 O -0.692554 1.411502 26 O -0.690288 1.410452 27 O -0.663780 1.512223 28 O -0.634141 1.334460 29 O -0.591209 1.196858 30 O -0.587185 1.127632 31 O -0.541316 1.329255 32 O -0.532515 1.319396 33 O -0.525026 1.314380 34 O -0.506524 1.389696 35 O -0.495003 1.295642 36 O -0.489633 1.202061 37 O -0.487249 1.250270 38 O -0.482266 1.104286 39 O -0.480015 1.256852 40 O -0.460191 1.055446 41 O -0.445100 1.122003 42 O -0.432537 1.094533 43 O -0.410769 1.478482 44 O -0.408183 1.450174 45 O -0.400851 1.414421 46 O -0.396460 1.321407 47 O -0.384924 1.270145 48 O -0.335925 1.536997 49 O -0.307427 1.119865 50 O -0.303277 1.273006 51 O -0.299547 1.131934 52 O -0.261448 1.304635 53 V -0.020289 1.397355 54 V 0.033456 1.300525 55 V 0.038112 1.281037 56 V 0.051677 1.414995 57 V 0.101419 1.515654 58 V 0.139356 0.941479 59 V 0.145677 0.952219 60 V 0.161451 0.970722 61 V 0.172343 1.016462 62 V 0.186382 0.923867 63 V 0.200510 1.164346 64 V 0.204492 1.039677 65 V 0.209865 1.095495 66 V 0.215893 1.144139 67 V 0.225976 1.280872 68 V 0.228298 1.401246 69 V 0.234379 1.205427 70 V 0.237029 1.187892 71 V 0.252380 1.197574 72 V 0.257332 1.331739 73 V 0.277124 1.606180 74 V 0.303477 1.976481 75 V 0.307759 1.464819 76 V 0.346526 1.499101 77 V 0.348715 1.606446 78 V 0.351876 1.529202 79 V 0.376647 1.522385 80 V 0.381698 1.643053 81 V 0.391098 1.743301 82 V 0.401499 1.648636 83 V 0.411333 1.807123 84 V 0.481842 2.027368 85 V 0.527592 1.810373 86 V 0.545981 2.033193 87 V 0.551797 1.914797 88 V 0.561763 2.135628 89 V 0.573245 1.946983 90 V 0.576613 1.968787 91 V 0.591475 2.257072 92 V 0.595340 1.999770 93 V 0.603025 1.925512 94 V 0.609712 2.063145 95 V 0.618235 1.932551 96 V 0.622920 2.017036 97 V 0.626827 1.989769 98 V 0.639977 2.237713 99 V 0.644336 2.293391 100 V 0.647240 2.058627 101 V 0.651749 2.195665 102 V 0.659264 2.320449 103 V 0.662351 2.130397 104 V 0.667695 2.067953 105 V 0.673983 2.123205 106 V 0.679522 1.973065 107 V 0.690514 2.122048 108 V 0.701277 2.347865 109 V 0.712258 2.352543 110 V 0.724517 2.379873 111 V 0.725628 2.240066 112 V 0.755293 2.364942 113 V 0.774099 2.633405 114 V 0.781866 2.201070 115 V 0.786320 2.416149 116 V 0.806457 2.329370 117 V 0.819916 2.310080 118 V 0.845539 2.440229 119 V 0.867968 2.600347 120 V 0.880224 2.719101 121 V 0.890041 2.747758 122 V 0.905080 2.859747 123 V 0.909386 2.750356 124 V 0.912355 2.744687 125 V 0.917748 2.721151 126 V 0.922344 2.591486 127 V 0.932394 2.481946 128 V 0.933969 2.612473 129 V 0.943651 2.579184 130 V 0.964287 2.566379 131 V 0.968707 2.593820 132 V 0.974650 2.588482 133 V 0.981010 2.564695 134 V 0.999258 2.616738 135 V 1.000756 2.632033 136 V 1.022010 2.551908 137 V 1.034758 2.761474 138 V 1.054163 2.673258 139 V 1.060738 2.667242 140 V 1.071755 2.391418 141 V 1.107805 2.581660 142 V 1.120644 2.224427 143 V 1.123873 2.295721 144 V 1.153443 2.234416 145 V 1.165701 2.305674 146 V 1.198997 2.388450 147 V 1.215860 2.403316 148 V 1.223816 2.464503 149 V 1.236304 2.487921 150 V 1.250706 2.481555 151 V 1.289412 2.442368 152 V 1.303286 2.604604 153 V 1.312118 2.459864 154 V 1.340840 2.499854 155 V 1.375553 2.642828 156 V 1.396369 2.544518 157 V 1.413004 2.539546 158 V 1.450290 2.546689 159 V 1.475267 2.576496 160 V 1.482583 2.588029 161 V 1.489307 2.617945 162 V 1.496530 2.633605 163 V 1.508941 2.654042 164 V 1.522538 2.648386 165 V 1.531572 2.693705 166 V 1.540759 2.715453 167 V 1.543516 2.677622 168 V 1.559498 2.693462 169 V 1.569716 2.707464 170 V 1.575677 2.730475 171 V 1.665581 2.810177 172 V 1.714887 2.852713 173 V 1.807158 3.001497 174 V 1.826270 3.141665 175 V 1.849620 3.207208 176 V 1.858859 3.240068 177 V 1.865225 3.202342 178 V 1.885050 3.286990 179 V 1.895018 3.202343 180 V 1.912288 3.067612 181 V 1.931064 3.110577 182 V 1.945943 3.077313 183 V 1.961816 3.140606 184 V 1.967478 3.287742 185 V 1.982846 3.346949 186 V 2.026337 3.323689 187 V 2.035469 3.500607 188 V 2.045724 3.511878 189 V 2.061975 3.556201 190 V 2.064941 3.328840 191 V 2.101847 3.636319 192 V 2.111446 3.656225 193 V 2.145892 3.471480 194 V 2.166806 3.517595 195 V 2.172666 3.461475 196 V 2.184122 3.348216 197 V 2.187820 3.572707 198 V 2.200353 3.519513 199 V 2.228842 3.475428 200 V 2.244944 3.577426 201 V 2.248155 3.551392 202 V 2.297142 3.619223 203 V 2.312410 3.531112 204 V 2.332349 3.623097 205 V 2.338627 3.569149 206 V 2.350156 3.591551 207 V 2.350605 3.617296 208 V 2.357714 3.831818 209 V 2.391832 3.910596 210 V 2.400413 3.755142 211 V 2.436486 3.743658 212 V 2.476657 3.838848 213 V 2.519071 3.995019 214 V 2.537609 3.870222 215 V 2.596827 4.123148 216 V 2.619919 4.105933 217 V 2.630514 4.057277 218 V 2.659446 4.179967 219 V 2.664094 4.241973 220 V 2.684180 4.069755 221 V 2.696032 4.113186 222 V 2.756992 4.407870 223 V 2.764548 4.407376 224 V 2.772812 4.523060 225 V 2.782298 4.566833 226 V 2.801149 4.568750 227 V 2.833758 4.595544 228 V 2.841807 4.566593 229 V 2.891594 4.509825 230 V 2.966981 4.761253 231 V 2.990253 4.789166 232 V 3.003367 4.807867 233 V 3.187304 5.103377 234 V 3.242928 5.061074 235 V 3.436792 5.262214 236 V 3.449771 5.278232 237 V 4.089061 10.194902 238 V 4.119064 10.215628 239 V 4.128912 10.210114 240 V 4.136135 10.327409 241 V 4.149126 10.219137 242 V 4.153520 10.218461 243 V 4.187175 10.330290 244 V 4.236952 10.180491 245 V 4.290545 10.196465 246 V 4.356932 10.159308 247 V 4.368131 10.185146 248 V 4.427450 10.162270 249 V 4.490608 10.174293 250 V 4.729382 10.460276 251 V 4.766683 10.469547 Total kinetic energy from orbitals= 5.906131558890D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/200923/Gau-14605.EIn" output file "/scratch/webmo-13362/200923/Gau-14605.EOu" message file "/scratch/webmo-13362/200923/Gau-14605.EMs" fchk file "/scratch/webmo-13362/200923/Gau-14605.EFC" mat. el file "/scratch/webmo-13362/200923/Gau-14605.EUF" Writing Wrt12E file "/scratch/webmo-13362/200923/Gau-14605.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 31626 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: trans n-benzylidene-p-toluidine NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.54022 2 C 1 s Val( 2s) 1.09655 -0.19634 3 C 1 s Ryd( 3s) 0.00022 1.40852 4 C 1 s Ryd( 4s) 0.00001 4.20264 5 C 1 px Val( 2p) 1.09141 -0.06054 6 C 1 px Ryd( 3p) 0.00088 0.57432 7 C 1 py Val( 2p) 1.25526 -0.10069 8 C 1 py Ryd( 3p) 0.00244 0.71645 9 C 1 pz Val( 2p) 1.25476 -0.10101 10 C 1 pz Ryd( 3p) 0.00070 0.68934 11 C 1 dxy Ryd( 3d) 0.00042 2.08556 12 C 1 dxz Ryd( 3d) 0.00079 2.05203 13 C 1 dyz Ryd( 3d) 0.00078 2.02335 14 C 1 dx2y2 Ryd( 3d) 0.00096 2.26583 15 C 1 dz2 Ryd( 3d) 0.00089 2.15554 16 C 2 s Cor( 1s) 2.00000 -10.55325 17 C 2 s Val( 2s) 0.88656 -0.06641 18 C 2 s Ryd( 3s) 0.00028 1.07003 19 C 2 s Ryd( 4s) 0.00006 4.32362 20 C 2 px Val( 2p) 1.06361 -0.01398 21 C 2 px Ryd( 3p) 0.00417 1.22960 22 C 2 py Val( 2p) 1.07336 -0.01710 23 C 2 py Ryd( 3p) 0.00327 0.93128 24 C 2 pz Val( 2p) 1.00779 -0.07957 25 C 2 pz Ryd( 3p) 0.00206 0.77936 26 C 2 dxy Ryd( 3d) 0.00070 2.41057 27 C 2 dxz Ryd( 3d) 0.00055 2.05282 28 C 2 dyz Ryd( 3d) 0.00052 2.19090 29 C 2 dx2y2 Ryd( 3d) 0.00058 2.38069 30 C 2 dz2 Ryd( 3d) 0.00051 2.18743 31 C 3 s Cor( 1s) 2.00000 -10.54449 32 C 3 s Val( 2s) 0.95284 -0.08551 33 C 3 s Ryd( 3s) 0.00052 1.38794 34 C 3 s Ryd( 4s) 0.00005 3.98295 35 C 3 px Val( 2p) 1.11163 -0.01514 36 C 3 px Ryd( 3p) 0.00397 0.93864 37 C 3 py Val( 2p) 1.12364 -0.03790 38 C 3 py Ryd( 3p) 0.00395 0.97074 39 C 3 pz Val( 2p) 1.03163 -0.09235 40 C 3 pz Ryd( 3p) 0.00109 0.75183 41 C 3 dxy Ryd( 3d) 0.00083 2.35259 42 C 3 dxz Ryd( 3d) 0.00058 2.01956 43 C 3 dyz Ryd( 3d) 0.00059 2.10553 44 C 3 dx2y2 Ryd( 3d) 0.00066 2.37959 45 C 3 dz2 Ryd( 3d) 0.00054 2.15754 46 C 4 s Cor( 1s) 2.00000 -10.54317 47 C 4 s Val( 2s) 0.95910 -0.08846 48 C 4 s Ryd( 3s) 0.00071 1.31748 49 C 4 s Ryd( 4s) 0.00005 4.06655 50 C 4 px Val( 2p) 1.08041 -0.00219 51 C 4 px Ryd( 3p) 0.00473 0.86198 52 C 4 py Val( 2p) 1.15673 -0.05027 53 C 4 py Ryd( 3p) 0.00431 1.05802 54 C 4 pz Val( 2p) 1.01933 -0.08908 55 C 4 pz Ryd( 3p) 0.00140 0.73827 56 C 4 dxy Ryd( 3d) 0.00083 2.35607 57 C 4 dxz Ryd( 3d) 0.00055 2.05452 58 C 4 dyz Ryd( 3d) 0.00058 2.06814 59 C 4 dx2y2 Ryd( 3d) 0.00063 2.37909 60 C 4 dz2 Ryd( 3d) 0.00056 2.18074 61 C 5 s Cor( 1s) 2.00000 -10.57568 62 C 5 s Val( 2s) 0.84877 -0.05265 63 C 5 s Ryd( 3s) 0.00118 1.12868 64 C 5 s Ryd( 4s) 0.00011 4.19913 65 C 5 px Val( 2p) 0.91426 0.01914 66 C 5 px Ryd( 3p) 0.00639 1.14300 67 C 5 py Val( 2p) 1.07205 -0.02133 68 C 5 py Ryd( 3p) 0.00592 1.00371 69 C 5 pz Val( 2p) 1.02339 -0.08937 70 C 5 pz Ryd( 3p) 0.00152 0.76993 71 C 5 dxy Ryd( 3d) 0.00125 2.49757 72 C 5 dxz Ryd( 3d) 0.00098 2.11967 73 C 5 dyz Ryd( 3d) 0.00054 2.20046 74 C 5 dx2y2 Ryd( 3d) 0.00086 2.45127 75 C 5 dz2 Ryd( 3d) 0.00054 2.24523 76 C 6 s Cor( 1s) 2.00000 -10.54699 77 C 6 s Val( 2s) 0.95794 -0.09240 78 C 6 s Ryd( 3s) 0.00081 1.20748 79 C 6 s Ryd( 4s) 0.00007 4.17360 80 C 6 px Val( 2p) 1.11862 -0.02239 81 C 6 px Ryd( 3p) 0.00366 0.96421 82 C 6 py Val( 2p) 1.11238 -0.04326 83 C 6 py Ryd( 3p) 0.00380 0.94938 84 C 6 pz Val( 2p) 1.05816 -0.09651 85 C 6 pz Ryd( 3p) 0.00123 0.77896 86 C 6 dxy Ryd( 3d) 0.00079 2.34402 87 C 6 dxz Ryd( 3d) 0.00058 2.02447 88 C 6 dyz Ryd( 3d) 0.00064 2.12615 89 C 6 dx2y2 Ryd( 3d) 0.00062 2.38712 90 C 6 dz2 Ryd( 3d) 0.00054 2.15125 91 C 7 s Cor( 1s) 2.00000 -10.54583 92 C 7 s Val( 2s) 0.95138 -0.08580 93 C 7 s Ryd( 3s) 0.00060 1.37426 94 C 7 s Ryd( 4s) 0.00005 3.99112 95 C 7 px Val( 2p) 1.08092 -0.00518 96 C 7 px Ryd( 3p) 0.00371 0.84613 97 C 7 py Val( 2p) 1.15762 -0.05282 98 C 7 py Ryd( 3p) 0.00434 1.05540 99 C 7 pz Val( 2p) 1.02857 -0.09030 100 C 7 pz Ryd( 3p) 0.00130 0.74523 101 C 7 dxy Ryd( 3d) 0.00075 2.33587 102 C 7 dxz Ryd( 3d) 0.00057 2.06078 103 C 7 dyz Ryd( 3d) 0.00059 2.08938 104 C 7 dx2y2 Ryd( 3d) 0.00073 2.36928 105 C 7 dz2 Ryd( 3d) 0.00056 2.15413 106 H 8 s Val( 1s) 0.75806 0.13116 107 H 8 s Ryd( 2s) 0.00089 0.63837 108 H 9 s Val( 1s) 0.75469 0.12871 109 H 9 s Ryd( 2s) 0.00100 0.65815 110 N 10 s Cor( 1s) 2.00000 -14.75908 111 N 10 s Val( 2s) 1.35714 -0.41481 112 N 10 s Ryd( 3s) 0.00139 1.88039 113 N 10 s Ryd( 4s) 0.00002 3.83292 114 N 10 px Val( 2p) 1.25259 -0.14428 115 N 10 px Ryd( 3p) 0.00332 1.27953 116 N 10 py Val( 2p) 1.61568 -0.24157 117 N 10 py Ryd( 3p) 0.00528 1.00287 118 N 10 pz Val( 2p) 1.19914 -0.18968 119 N 10 pz Ryd( 3p) 0.00166 0.90417 120 N 10 dxy Ryd( 3d) 0.00230 2.48691 121 N 10 dxz Ryd( 3d) 0.00059 2.06330 122 N 10 dyz Ryd( 3d) 0.00286 2.01487 123 N 10 dx2y2 Ryd( 3d) 0.00220 2.36690 124 N 10 dz2 Ryd( 3d) 0.00189 2.17915 125 C 11 s Cor( 1s) 2.00000 -10.59600 126 C 11 s Val( 2s) 0.93084 -0.10977 127 C 11 s Ryd( 3s) 0.00501 1.08672 128 C 11 s Ryd( 4s) 0.00010 3.94875 129 C 11 px Val( 2p) 0.98447 0.00283 130 C 11 px Ryd( 3p) 0.00236 0.88413 131 C 11 py Val( 2p) 1.05255 -0.03172 132 C 11 py Ryd( 3p) 0.00665 0.98152 133 C 11 pz Val( 2p) 0.89670 -0.10502 134 C 11 pz Ryd( 3p) 0.00156 0.69887 135 C 11 dxy Ryd( 3d) 0.00100 2.42188 136 C 11 dxz Ryd( 3d) 0.00092 2.03452 137 C 11 dyz Ryd( 3d) 0.00091 2.07398 138 C 11 dx2y2 Ryd( 3d) 0.00189 2.47052 139 C 11 dz2 Ryd( 3d) 0.00059 2.20692 140 C 12 s Cor( 1s) 2.00000 -10.55894 141 C 12 s Val( 2s) 0.89363 -0.06860 142 C 12 s Ryd( 3s) 0.00053 1.07866 143 C 12 s Ryd( 4s) 0.00007 4.29318 144 C 12 px Val( 2p) 1.07792 -0.02606 145 C 12 px Ryd( 3p) 0.00501 1.25916 146 C 12 py Val( 2p) 1.09602 -0.02961 147 C 12 py Ryd( 3p) 0.00516 1.10717 148 C 12 pz Val( 2p) 1.03461 -0.09785 149 C 12 pz Ryd( 3p) 0.00131 0.79266 150 C 12 dxy Ryd( 3d) 0.00055 2.46926 151 C 12 dxz Ryd( 3d) 0.00042 2.00957 152 C 12 dyz Ryd( 3d) 0.00054 2.14195 153 C 12 dx2y2 Ryd( 3d) 0.00068 2.45558 154 C 12 dz2 Ryd( 3d) 0.00051 2.23842 155 C 13 s Cor( 1s) 2.00000 -10.55124 156 C 13 s Val( 2s) 0.95887 -0.09189 157 C 13 s Ryd( 3s) 0.00059 1.34204 158 C 13 s Ryd( 4s) 0.00004 4.02785 159 C 13 px Val( 2p) 1.11737 -0.01844 160 C 13 px Ryd( 3p) 0.00465 0.99979 161 C 13 py Val( 2p) 1.13067 -0.03879 162 C 13 py Ryd( 3p) 0.00423 0.96852 163 C 13 pz Val( 2p) 0.97876 -0.09369 164 C 13 pz Ryd( 3p) 0.00095 0.71914 165 C 13 dxy Ryd( 3d) 0.00086 2.36019 166 C 13 dxz Ryd( 3d) 0.00054 1.98879 167 C 13 dyz Ryd( 3d) 0.00051 2.06393 168 C 13 dx2y2 Ryd( 3d) 0.00067 2.40346 169 C 13 dz2 Ryd( 3d) 0.00057 2.19236 170 C 14 s Cor( 1s) 2.00000 -10.55308 171 C 14 s Val( 2s) 0.96585 -0.10510 172 C 14 s Ryd( 3s) 0.00057 1.36354 173 C 14 s Ryd( 4s) 0.00004 3.97831 174 C 14 px Val( 2p) 1.08471 -0.01008 175 C 14 px Ryd( 3p) 0.00438 0.80785 176 C 14 py Val( 2p) 1.16094 -0.05414 177 C 14 py Ryd( 3p) 0.00453 1.05848 178 C 14 pz Val( 2p) 1.01626 -0.10131 179 C 14 pz Ryd( 3p) 0.00107 0.72311 180 C 14 dxy Ryd( 3d) 0.00079 2.35913 181 C 14 dxz Ryd( 3d) 0.00055 2.01583 182 C 14 dyz Ryd( 3d) 0.00055 2.01510 183 C 14 dx2y2 Ryd( 3d) 0.00074 2.37199 184 C 14 dz2 Ryd( 3d) 0.00057 2.17456 185 C 15 s Cor( 1s) 2.00000 -10.55630 186 C 15 s Val( 2s) 0.96874 -0.11019 187 C 15 s Ryd( 3s) 0.00050 1.35574 188 C 15 s Ryd( 4s) 0.00004 3.97498 189 C 15 px Val( 2p) 1.20125 -0.05603 190 C 15 px Ryd( 3p) 0.00507 1.15633 191 C 15 py Val( 2p) 1.05408 -0.01710 192 C 15 py Ryd( 3p) 0.00368 0.73609 193 C 15 pz Val( 2p) 0.99161 -0.09766 194 C 15 pz Ryd( 3p) 0.00106 0.68159 195 C 15 dxy Ryd( 3d) 0.00066 2.35082 196 C 15 dxz Ryd( 3d) 0.00040 1.90447 197 C 15 dyz Ryd( 3d) 0.00056 2.13793 198 C 15 dx2y2 Ryd( 3d) 0.00092 2.33522 199 C 15 dz2 Ryd( 3d) 0.00066 2.17309 200 C 16 s Cor( 1s) 2.00000 -10.55474 201 C 16 s Val( 2s) 0.96385 -0.10627 202 C 16 s Ryd( 3s) 0.00057 1.37059 203 C 16 s Ryd( 4s) 0.00004 3.96086 204 C 16 px Val( 2p) 1.10971 -0.02276 205 C 16 px Ryd( 3p) 0.00456 0.88553 206 C 16 py Val( 2p) 1.13891 -0.04769 207 C 16 py Ryd( 3p) 0.00453 0.98134 208 C 16 pz Val( 2p) 1.01724 -0.10227 209 C 16 pz Ryd( 3p) 0.00113 0.70935 210 C 16 dxy Ryd( 3d) 0.00085 2.34379 211 C 16 dxz Ryd( 3d) 0.00051 1.98449 212 C 16 dyz Ryd( 3d) 0.00054 2.04707 213 C 16 dx2y2 Ryd( 3d) 0.00068 2.37042 214 C 16 dz2 Ryd( 3d) 0.00060 2.17542 215 C 17 s Cor( 1s) 2.00000 -10.55780 216 C 17 s Val( 2s) 0.95467 -0.09893 217 C 17 s Ryd( 3s) 0.00052 1.38814 218 C 17 s Ryd( 4s) 0.00005 3.96508 219 C 17 px Val( 2p) 1.08702 -0.01670 220 C 17 px Ryd( 3p) 0.00360 0.86616 221 C 17 py Val( 2p) 1.15388 -0.05617 222 C 17 py Ryd( 3p) 0.00426 1.05225 223 C 17 pz Val( 2p) 1.00631 -0.10481 224 C 17 pz Ryd( 3p) 0.00101 0.72039 225 C 17 dxy Ryd( 3d) 0.00081 2.35258 226 C 17 dxz Ryd( 3d) 0.00056 2.00580 227 C 17 dyz Ryd( 3d) 0.00052 2.02734 228 C 17 dx2y2 Ryd( 3d) 0.00070 2.39833 229 C 17 dz2 Ryd( 3d) 0.00056 2.18200 230 H 18 s Val( 1s) 0.75702 0.12190 231 H 18 s Ryd( 2s) 0.00098 0.63341 232 H 19 s Val( 1s) 0.75242 0.13226 233 H 19 s Ryd( 2s) 0.00069 0.61864 234 H 20 s Val( 1s) 0.75344 0.13209 235 H 20 s Ryd( 2s) 0.00067 0.61962 236 H 21 s Val( 1s) 0.75196 0.13548 237 H 21 s Ryd( 2s) 0.00069 0.62223 238 H 22 s Val( 1s) 0.73414 0.15346 239 H 22 s Ryd( 2s) 0.00123 0.66878 240 H 23 s Val( 1s) 0.80670 0.08021 241 H 23 s Ryd( 2s) 0.00302 0.70344 242 H 24 s Val( 1s) 0.74552 0.14410 243 H 24 s Ryd( 2s) 0.00112 0.63302 244 H 25 s Val( 1s) 0.75760 0.13253 245 H 25 s Ryd( 2s) 0.00086 0.63536 246 H 26 s Val( 1s) 0.75236 0.12088 247 H 26 s Ryd( 2s) 0.00073 0.71483 248 H 27 s Val( 1s) 0.75611 0.12059 249 H 27 s Ryd( 2s) 0.00068 0.71881 250 H 28 s Val( 1s) 0.74804 0.12169 251 H 28 s Ryd( 2s) 0.00079 0.71023 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.70608 2.00000 4.69799 0.00809 6.70608 C 2 -0.04401 2.00000 4.03131 0.01270 6.04401 C 3 -0.23251 2.00000 4.21974 0.01278 6.23251 C 4 -0.22993 2.00000 4.21557 0.01436 6.22993 C 5 0.12224 2.00000 3.85847 0.01930 5.87776 C 6 -0.25983 2.00000 4.24710 0.01274 6.25983 C 7 -0.23169 2.00000 4.21850 0.01319 6.23169 H 8 0.24105 0.00000 0.75806 0.00089 0.75895 H 9 0.24431 0.00000 0.75469 0.00100 0.75569 N 10 -0.44604 2.00000 5.42455 0.02150 7.44604 C 11 0.11446 2.00000 3.86456 0.02099 5.88554 C 12 -0.11696 2.00000 4.10218 0.01478 6.11696 C 13 -0.19926 2.00000 4.18566 0.01360 6.19926 C 14 -0.24155 2.00000 4.22776 0.01379 6.24155 C 15 -0.22924 2.00000 4.21569 0.01356 6.22924 C 16 -0.24371 2.00000 4.22971 0.01400 6.24371 C 17 -0.21447 2.00000 4.20188 0.01259 6.21447 H 18 0.24199 0.00000 0.75702 0.00098 0.75801 H 19 0.24689 0.00000 0.75242 0.00069 0.75311 H 20 0.24589 0.00000 0.75344 0.00067 0.75411 H 21 0.24735 0.00000 0.75196 0.00069 0.75265 H 22 0.26463 0.00000 0.73414 0.00123 0.73537 H 23 0.19028 0.00000 0.80670 0.00302 0.80972 H 24 0.25336 0.00000 0.74552 0.00112 0.74664 H 25 0.24154 0.00000 0.75760 0.00086 0.75846 H 26 0.24691 0.00000 0.75236 0.00073 0.75309 H 27 0.24322 0.00000 0.75611 0.00068 0.75678 H 28 0.25117 0.00000 0.74804 0.00079 0.74883 ==================================================================== * Total * 0.00000 29.99995 73.76873 0.23132 104.00000 Natural Population --------------------------------------------------------- Core 29.99995 ( 99.9998% of 30) Valence 73.76873 ( 99.6875% of 74) Natural Minimal Basis 103.76868 ( 99.7776% of 104) Natural Rydberg Basis 0.23132 ( 0.2224% of 104) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.60) C 2 [core]2s( 0.89)2p( 3.14)3p( 0.01) C 3 [core]2s( 0.95)2p( 3.27)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2s( 0.85)2p( 3.01)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.29)3p( 0.01) C 7 [core]2s( 0.95)2p( 3.27)3p( 0.01) H 8 1s( 0.76) H 9 1s( 0.75) N 10 [core]2s( 1.36)2p( 4.07)3p( 0.01)3d( 0.01) C 11 [core]2s( 0.93)2p( 2.93)3s( 0.01)3p( 0.01)3d( 0.01) C 12 [core]2s( 0.89)2p( 3.21)3p( 0.01) C 13 [core]2s( 0.96)2p( 3.23)3p( 0.01) C 14 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 15 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 16 [core]2s( 0.96)2p( 3.27)3p( 0.01) C 17 [core]2s( 0.95)2p( 3.25)3p( 0.01) H 18 1s( 0.76) H 19 1s( 0.75) H 20 1s( 0.75) H 21 1s( 0.75) H 22 1s( 0.73) H 23 1s( 0.81) H 24 1s( 0.75) H 25 1s( 0.76) H 26 1s( 0.75) H 27 1s( 0.76) H 28 1s( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 95.58190 8.41810 15 28 0 9 9 9 2 2 1.89 97.33759 6.66241 15 30 0 7 6 7 3 2 1.68 98.67160 5.32840 15 32 0 5 4 7 4 2 1.66 99.99948 4.00052 15 34 0 3 2 7 5 2 1.65 99.99948 4.00052 15 34 0 3 2 7 6 2 1.64 101.23391 2.76609 15 36 0 1 0 7 7 2 1.63 101.23391 2.76609 15 36 0 1 0 7 8 2 1.62 101.23391 2.76609 15 36 0 1 0 7 9 2 1.61 101.23391 2.76609 15 36 0 1 0 7 10 2 1.40 101.23391 2.76609 15 36 0 1 0 7 11 2 1.64 101.23391 2.76609 15 36 0 1 0 7 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 29.99995 (100.000% of 30) Valence Lewis 71.23396 ( 96.262% of 74) ================== ============================= Total Lewis 101.23391 ( 97.340% of 104) ----------------------------------------------------- Valence non-Lewis 2.60858 ( 2.508% of 104) Rydberg non-Lewis 0.15751 ( 0.151% of 104) ================== ============================= Total non-Lewis 2.76609 ( 2.660% of 104) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) N 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) C 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) C 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) C 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 1) C 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1) C 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 1) C 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.89806) LP ( 1) N 10 s( 28.16%)p 2.55( 71.71%)d 0.00( 0.13%) 0.0000 0.5304 0.0149 0.0002 0.2335 -0.0114 0.7851 -0.0188 0.2139 -0.0033 -0.0150 -0.0060 -0.0148 0.0258 0.0130 17. (1.98407) BD ( 1) C 1- C 2 ( 49.13%) 0.7009* C 1 s( 28.82%)p 2.47( 71.12%)d 0.00( 0.05%) 0.0000 0.5368 0.0118 0.0007 0.8353 0.0080 0.1130 -0.0009 0.0241 -0.0013 0.0053 0.0012 0.0004 0.0190 -0.0112 ( 50.87%) 0.7132* C 2 s( 31.60%)p 2.16( 68.37%)d 0.00( 0.03%) 0.0000 0.5621 0.0035 0.0016 -0.8182 0.0091 -0.1158 0.0007 -0.0287 0.0004 0.0038 0.0010 -0.0023 0.0136 -0.0108 18. (1.98646) BD ( 1) C 1- H 26 ( 62.32%) 0.7894* C 1 s( 23.75%)p 3.21( 76.17%)d 0.00( 0.08%) 0.0000 0.4873 -0.0033 -0.0002 -0.3323 -0.0121 0.3041 -0.0104 -0.7474 0.0047 -0.0058 0.0140 -0.0158 0.0008 0.0169 ( 37.68%) 0.6139* H 26 s(100.00%) 1.0000 0.0007 19. (1.99041) BD ( 1) C 1- H 27 ( 62.15%) 0.7884* C 1 s( 23.94%)p 3.17( 75.98%)d 0.00( 0.08%) 0.0000 0.4893 -0.0025 -0.0004 -0.2014 -0.0148 -0.8455 0.0087 0.0644 -0.0046 0.0089 -0.0007 -0.0039 -0.0212 -0.0147 ( 37.85%) 0.6152* H 27 s(100.00%) 1.0000 0.0004 20. (1.98028) BD ( 1) C 1- H 28 ( 62.51%) 0.7906* C 1 s( 23.48%)p 3.26( 76.45%)d 0.00( 0.08%) 0.0000 0.4845 -0.0036 -0.0001 -0.3872 -0.0120 0.4227 -0.0063 0.6600 -0.0025 -0.0094 -0.0147 0.0188 -0.0011 0.0101 ( 37.49%) 0.6123* H 28 s(100.00%) 1.0000 0.0012 21. (1.97623) BD ( 1) C 2- C 3 ( 50.63%) 0.7115* C 2 s( 34.01%)p 1.94( 65.94%)d 0.00( 0.05%) 0.0000 0.5832 -0.0023 -0.0009 0.3101 -0.0140 0.7037 0.0130 -0.2602 -0.0073 0.0121 -0.0034 -0.0113 -0.0083 -0.0109 ( 49.37%) 0.7027* C 3 s( 35.54%)p 1.81( 64.40%)d 0.00( 0.06%) 0.0000 0.5961 -0.0062 0.0021 -0.3421 -0.0255 -0.6849 -0.0009 0.2391 -0.0032 0.0116 -0.0033 -0.0134 -0.0109 -0.0114 22. (1.97660) BD ( 1) C 2- C 7 ( 50.58%) 0.7112* C 2 s( 34.33%)p 1.91( 65.62%)d 0.00( 0.05%) 0.0000 0.5859 -0.0022 -0.0010 0.4756 -0.0102 -0.5879 -0.0175 0.2898 0.0059 -0.0137 0.0081 -0.0113 -0.0006 -0.0093 ( 49.42%) 0.7030* C 7 s( 35.77%)p 1.79( 64.17%)d 0.00( 0.06%) 0.0000 0.5981 -0.0060 0.0023 -0.5005 -0.0256 0.5512 -0.0073 -0.2945 -0.0004 -0.0146 0.0083 -0.0133 -0.0033 -0.0101 23. (1.65706) BD ( 2) C 2- C 7 ( 49.56%) 0.7040* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0021 0.0015 0.0001 0.0877 -0.0008 -0.3806 0.0043 -0.9203 0.0085 -0.0076 -0.0162 0.0045 -0.0010 -0.0078 ( 50.44%) 0.7102* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0011 0.0004 0.0002 0.1014 -0.0015 -0.3946 0.0026 -0.9130 0.0064 0.0022 0.0009 -0.0139 0.0074 0.0130 24. (1.97837) BD ( 1) C 3- C 4 ( 50.02%) 0.7073* C 3 s( 35.75%)p 1.80( 64.20%)d 0.00( 0.06%) 0.0000 0.5978 -0.0107 -0.0001 0.7878 0.0103 0.1379 0.0329 0.0324 -0.0115 0.0041 0.0035 -0.0029 0.0183 -0.0145 ( 49.98%) 0.7069* C 4 s( 35.96%)p 1.78( 63.99%)d 0.00( 0.06%) 0.0000 0.5995 -0.0121 0.0000 -0.7902 -0.0193 -0.1051 0.0291 -0.0540 -0.0144 0.0081 0.0022 -0.0027 0.0165 -0.0145 25. (1.68720) BD ( 2) C 3- C 4 ( 50.28%) 0.7091* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0003 -0.0002 0.0001 -0.1035 0.0019 0.3736 -0.0033 0.9215 -0.0073 0.0080 0.0176 -0.0044 0.0005 0.0081 ( 49.72%) 0.7051* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0058 -0.0016 -0.0003 -0.1078 0.0030 0.3695 -0.0039 0.9226 -0.0073 -0.0050 -0.0160 -0.0118 0.0074 0.0048 26. (1.98253) BD ( 1) C 3- H 25 ( 62.18%) 0.7886* C 3 s( 28.65%)p 2.49( 71.29%)d 0.00( 0.07%) 0.0000 0.5351 0.0136 -0.0016 -0.4999 0.0146 0.6089 -0.0065 -0.3032 0.0042 -0.0176 0.0093 -0.0125 -0.0034 -0.0094 ( 37.82%) 0.6150* H 25 s(100.00%) 1.0000 0.0019 27. (1.97409) BD ( 1) C 4- C 5 ( 49.11%) 0.7008* C 4 s( 34.73%)p 1.88( 65.21%)d 0.00( 0.06%) 0.0000 0.5892 -0.0068 0.0021 0.5027 0.0278 -0.5652 0.0065 0.2813 0.0007 -0.0157 0.0081 -0.0127 -0.0038 -0.0113 ( 50.89%) 0.7134* C 5 s( 35.01%)p 1.86( 64.95%)d 0.00( 0.04%) 0.0000 0.5917 -0.0004 -0.0009 -0.4713 0.0229 0.5914 0.0125 -0.2773 -0.0048 -0.0130 0.0062 -0.0104 -0.0033 -0.0090 28. (1.98142) BD ( 1) C 4- H 24 ( 62.75%) 0.7922* C 4 s( 29.25%)p 2.42( 70.69%)d 0.00( 0.06%) 0.0000 0.5407 0.0143 -0.0019 0.3304 -0.0101 0.7291 -0.0115 -0.2568 0.0045 0.0144 -0.0048 -0.0123 -0.0109 -0.0104 ( 37.25%) 0.6103* H 24 s(100.00%) 1.0000 0.0022 29. (1.97620) BD ( 1) C 5- C 6 ( 50.51%) 0.7107* C 5 s( 36.02%)p 1.78( 63.94%)d 0.00( 0.04%) 0.0000 0.6001 0.0069 -0.0010 -0.2778 0.0090 -0.7121 -0.0041 0.2345 0.0084 0.0106 -0.0021 -0.0106 -0.0098 -0.0091 ( 49.49%) 0.7035* C 6 s( 34.77%)p 1.87( 65.17%)d 0.00( 0.06%) 0.0000 0.5896 -0.0037 -0.0030 0.3496 0.0233 0.6711 0.0026 -0.2803 0.0059 0.0125 -0.0039 -0.0143 -0.0106 -0.0114 30. (1.64977) BD ( 2) C 5- C 6 ( 49.54%) 0.7038* C 5 s( 0.01%)p99.99( 99.96%)d 2.41( 0.03%) 0.0000 0.0074 -0.0077 0.0006 -0.0978 0.0116 0.3509 -0.0065 0.9309 -0.0110 -0.0043 -0.0100 -0.0088 0.0062 0.0061 ( 50.46%) 0.7104* C 6 s( 0.02%)p99.99( 99.94%)d 2.18( 0.04%) 0.0000 0.0128 -0.0058 0.0007 -0.0909 0.0057 0.4140 -0.0007 0.9053 -0.0064 -0.0026 -0.0017 0.0136 -0.0075 -0.0135 31. (1.97980) BD ( 1) C 5- N 10 ( 40.88%) 0.6394* C 5 s( 28.82%)p 2.47( 71.11%)d 0.00( 0.07%) 0.0000 0.5367 -0.0111 0.0028 0.8306 0.0117 0.1384 0.0288 0.0309 0.0060 0.0097 0.0014 -0.0016 0.0209 -0.0147 ( 59.12%) 0.7689* N 10 s( 32.11%)p 2.11( 67.75%)d 0.00( 0.14%) 0.0000 0.5667 -0.0049 -0.0016 -0.8115 -0.0027 -0.1336 0.0200 -0.0256 0.0102 0.0239 0.0064 0.0051 0.0185 -0.0198 32. (1.97746) BD ( 1) C 6- C 7 ( 50.19%) 0.7084* C 6 s( 36.08%)p 1.77( 63.86%)d 0.00( 0.06%) 0.0000 0.6005 -0.0135 -0.0007 -0.7873 -0.0118 -0.1291 -0.0319 -0.0285 0.0109 0.0030 0.0035 -0.0033 0.0179 -0.0145 ( 49.81%) 0.7058* C 7 s( 35.51%)p 1.81( 64.43%)d 0.00( 0.06%) 0.0000 0.5958 -0.0118 -0.0005 0.7944 0.0196 0.0991 -0.0279 0.0447 0.0147 0.0072 0.0017 -0.0032 0.0174 -0.0145 33. (1.98088) BD ( 1) C 6- H 9 ( 62.30%) 0.7893* C 6 s( 29.06%)p 2.44( 70.87%)d 0.00( 0.06%) 0.0000 0.5389 0.0127 0.0033 0.4980 -0.0161 -0.6000 0.0048 0.3170 -0.0002 -0.0168 0.0100 -0.0132 -0.0023 -0.0085 ( 37.70%) 0.6140* H 9 s(100.00%) 1.0000 0.0020 34. (1.98242) BD ( 1) C 7- H 8 ( 62.17%) 0.7885* C 7 s( 28.65%)p 2.49( 71.28%)d 0.00( 0.07%) 0.0000 0.5351 0.0142 -0.0016 -0.3259 0.0116 -0.7275 0.0114 0.2776 -0.0034 0.0138 -0.0050 -0.0137 -0.0122 -0.0101 ( 37.83%) 0.6151* H 8 s(100.00%) 1.0000 0.0020 35. (1.98745) BD ( 1) N 10- C 11 ( 59.69%) 0.7726* N 10 s( 39.35%)p 1.54( 60.48%)d 0.00( 0.18%) 0.0000 0.6270 -0.0173 0.0012 0.5318 0.0239 -0.5631 -0.0041 -0.0652 -0.0059 -0.0295 -0.0092 0.0109 -0.0148 -0.0219 ( 40.31%) 0.6349* C 11 s( 34.01%)p 1.94( 65.89%)d 0.00( 0.10%) 0.0000 0.5819 -0.0395 0.0007 -0.5180 -0.0208 0.5519 0.0421 0.2893 0.0098 -0.0232 -0.0103 0.0130 -0.0057 -0.0116 36. (1.92297) BD ( 2) N 10- C 11 ( 58.24%) 0.7632* N 10 s( 0.36%)p99.99( 99.38%)d 0.73( 0.26%) 0.0000 0.0595 -0.0039 0.0008 0.0369 0.0020 0.2139 0.0003 -0.9729 -0.0129 -0.0001 -0.0047 0.0443 0.0116 0.0218 ( 41.76%) 0.6462* C 11 s( 0.39%)p99.99( 99.45%)d 0.39( 0.16%) 0.0000 0.0620 -0.0098 0.0014 -0.0516 -0.0055 0.3698 0.0026 -0.9247 0.0084 -0.0098 0.0214 -0.0247 -0.0092 -0.0174 37. (1.97645) BD ( 1) C 11- C 12 ( 48.49%) 0.6964* C 11 s( 34.43%)p 1.90( 65.52%)d 0.00( 0.05%) 0.0000 0.5868 -0.0065 -0.0017 0.8006 -0.0087 0.1120 -0.0050 0.0396 0.0006 0.0071 0.0030 0.0006 0.0176 -0.0115 ( 51.51%) 0.7177* C 12 s( 31.31%)p 2.19( 68.65%)d 0.00( 0.04%) 0.0000 0.5596 0.0001 0.0014 -0.8225 0.0054 -0.0923 -0.0038 -0.0379 -0.0021 0.0048 0.0018 0.0021 0.0154 -0.0119 38. (1.98785) BD ( 1) C 11- H 23 ( 60.58%) 0.7784* C 11 s( 31.24%)p 2.20( 68.68%)d 0.00( 0.08%) 0.0000 0.5581 0.0313 0.0012 -0.2936 0.0093 -0.7363 0.0162 -0.2411 0.0011 0.0130 0.0039 0.0131 -0.0174 -0.0097 ( 39.42%) 0.6278* H 23 s(100.00%) 1.0000 0.0092 39. (1.97445) BD ( 1) C 12- C 13 ( 51.36%) 0.7167* C 12 s( 34.39%)p 1.91( 65.57%)d 0.00( 0.04%) 0.0000 0.5864 -0.0009 -0.0008 0.3082 -0.0115 0.7059 0.0082 0.2493 0.0029 0.0102 0.0036 0.0105 -0.0083 -0.0102 ( 48.64%) 0.6974* C 13 s( 34.52%)p 1.89( 65.42%)d 0.00( 0.06%) 0.0000 0.5875 -0.0063 0.0024 -0.3379 -0.0221 -0.6927 0.0002 -0.2444 0.0000 0.0114 0.0040 0.0131 -0.0122 -0.0118 40. (1.97664) BD ( 1) C 12- C 17 ( 51.03%) 0.7143* C 12 s( 34.24%)p 1.92( 65.72%)d 0.00( 0.04%) 0.0000 0.5851 -0.0024 -0.0005 0.4774 -0.0082 -0.6191 -0.0102 -0.2141 -0.0036 -0.0135 -0.0046 0.0092 -0.0037 -0.0114 ( 48.97%) 0.6998* C 17 s( 35.32%)p 1.83( 64.62%)d 0.00( 0.06%) 0.0000 0.5943 -0.0055 0.0026 -0.4995 -0.0211 0.5952 -0.0043 0.2050 -0.0017 -0.0162 -0.0056 0.0106 -0.0047 -0.0128 41. (1.64421) BD ( 2) C 12- C 17 ( 51.57%) 0.7181* C 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0003 0.0006 0.0000 -0.0062 0.0004 -0.3308 0.0018 0.9435 -0.0045 -0.0038 0.0111 -0.0084 -0.0033 -0.0056 ( 48.43%) 0.6959* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0005 0.0003 0.0001 -0.0065 0.0000 -0.3308 0.0016 0.9435 -0.0048 0.0008 -0.0025 0.0161 0.0064 0.0111 42. (1.98073) BD ( 1) C 13- C 14 ( 50.08%) 0.7077* C 13 s( 35.77%)p 1.79( 64.18%)d 0.00( 0.06%) 0.0000 0.5979 -0.0124 -0.0006 0.7921 0.0108 0.1062 0.0337 0.0405 0.0118 0.0015 0.0007 0.0025 0.0189 -0.0145 ( 49.92%) 0.7066* C 14 s( 35.55%)p 1.81( 64.39%)d 0.00( 0.06%) 0.0000 0.5961 -0.0088 0.0007 -0.7984 -0.0200 -0.0659 0.0289 -0.0275 0.0100 0.0056 0.0022 0.0031 0.0179 -0.0148 43. (1.66393) BD ( 2) C 13- C 14 ( 48.61%) 0.6972* C 13 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0006 0.0001 0.0000 -0.0044 -0.0001 -0.3303 0.0018 0.9436 -0.0049 -0.0069 0.0198 -0.0078 -0.0032 -0.0053 ( 51.39%) 0.7169* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0003 0.0000 0.0000 -0.0054 0.0001 -0.3304 0.0044 0.9435 -0.0124 0.0056 -0.0157 -0.0108 -0.0042 -0.0076 44. (1.98167) BD ( 1) C 13- H 22 ( 63.40%) 0.7962* C 13 s( 29.66%)p 2.37( 70.28%)d 0.00( 0.06%) 0.0000 0.5444 0.0143 -0.0014 -0.5064 0.0136 0.6313 -0.0094 0.2183 -0.0032 -0.0186 -0.0064 0.0090 -0.0032 -0.0114 ( 36.60%) 0.6050* H 22 s(100.00%) 1.0000 0.0030 45. (1.98157) BD ( 1) C 14- C 15 ( 49.96%) 0.7068* C 14 s( 35.15%)p 1.84( 64.79%)d 0.00( 0.06%) 0.0000 0.5928 -0.0088 0.0005 0.4984 0.0365 -0.5965 0.0056 -0.2059 0.0022 -0.0160 -0.0055 0.0104 -0.0051 -0.0123 ( 50.04%) 0.7074* C 15 s( 35.29%)p 1.83( 64.65%)d 0.00( 0.06%) 0.0000 0.5940 -0.0082 0.0006 -0.4626 0.0162 0.6208 0.0309 0.2140 0.0109 -0.0170 -0.0058 0.0094 -0.0018 -0.0128 46. (1.98341) BD ( 1) C 14- H 21 ( 62.47%) 0.7904* C 14 s( 29.24%)p 2.42( 70.69%)d 0.00( 0.06%) 0.0000 0.5406 0.0141 -0.0010 0.3343 -0.0071 0.7273 -0.0140 0.2568 -0.0050 0.0141 0.0050 0.0123 -0.0119 -0.0107 ( 37.53%) 0.6126* H 21 s(100.00%) 1.0000 0.0016 47. (1.98131) BD ( 1) C 15- C 16 ( 49.92%) 0.7065* C 15 s( 35.40%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 0.5949 -0.0089 0.0004 -0.2959 0.0230 -0.7038 -0.0269 -0.2474 -0.0093 0.0136 0.0048 0.0120 -0.0092 -0.0120 ( 50.08%) 0.7077* C 16 s( 35.36%)p 1.83( 64.58%)d 0.00( 0.06%) 0.0000 0.5946 -0.0084 0.0006 0.3381 0.0369 0.6868 0.0025 0.2419 0.0010 0.0111 0.0039 0.0128 -0.0116 -0.0117 48. (1.66149) BD ( 2) C 15- C 16 ( 49.34%) 0.7024* C 15 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0056 0.0001 -0.3295 0.0041 0.9438 -0.0117 0.0059 -0.0167 -0.0098 -0.0038 -0.0069 ( 50.66%) 0.7118* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0001 0.0001 0.0000 -0.0051 0.0001 -0.3298 0.0043 0.9437 -0.0122 0.0012 -0.0038 0.0164 0.0066 0.0113 49. (1.98371) BD ( 1) C 15- H 20 ( 62.39%) 0.7899* C 15 s( 29.24%)p 2.42( 70.69%)d 0.00( 0.06%) 0.0000 0.5406 0.0137 -0.0009 0.8347 -0.0161 0.0925 -0.0016 0.0373 -0.0007 0.0045 0.0019 0.0015 0.0206 -0.0140 ( 37.61%) 0.6133* H 20 s(100.00%) 1.0000 0.0016 50. (1.98060) BD ( 1) C 16- C 17 ( 49.71%) 0.7050* C 16 s( 35.27%)p 1.83( 64.67%)d 0.00( 0.06%) 0.0000 0.5938 -0.0096 0.0002 -0.7950 -0.0131 -0.1073 -0.0329 -0.0418 -0.0116 0.0022 0.0010 0.0030 0.0187 -0.0151 ( 50.29%) 0.7092* C 17 s( 35.74%)p 1.80( 64.20%)d 0.00( 0.06%) 0.0000 0.5977 -0.0113 -0.0007 0.7975 0.0184 0.0632 -0.0291 0.0273 -0.0101 0.0056 0.0022 0.0031 0.0173 -0.0144 51. (1.98349) BD ( 1) C 16- H 19 ( 62.44%) 0.7902* C 16 s( 29.31%)p 2.41( 70.62%)d 0.00( 0.06%) 0.0000 0.5412 0.0145 -0.0007 0.5013 -0.0095 -0.6374 0.0131 -0.2200 0.0045 -0.0186 -0.0064 0.0096 -0.0045 -0.0116 ( 37.56%) 0.6129* H 19 s(100.00%) 1.0000 0.0016 52. (1.98269) BD ( 1) C 17- H 18 ( 62.23%) 0.7889* C 17 s( 28.87%)p 2.46( 71.06%)d 0.00( 0.06%) 0.0000 0.5372 0.0135 -0.0016 -0.3358 0.0142 -0.7287 0.0089 -0.2580 0.0030 0.0145 0.0052 0.0124 -0.0119 -0.0108 ( 37.77%) 0.6145* H 18 s(100.00%) 1.0000 0.0023 ---------------- non-Lewis ---------------------------------------------------- 53. (0.01471) BD*( 1) C 1- C 2 ( 50.87%) 0.7132* C 1 s( 28.82%)p 2.47( 71.12%)d 0.00( 0.05%) 0.0000 -0.5368 -0.0118 -0.0007 -0.8353 -0.0080 -0.1130 0.0009 -0.0241 0.0013 -0.0053 -0.0012 -0.0004 -0.0190 0.0112 ( 49.13%) -0.7009* C 2 s( 31.60%)p 2.16( 68.37%)d 0.00( 0.03%) 0.0000 -0.5621 -0.0035 -0.0016 0.8182 -0.0091 0.1158 -0.0007 0.0287 -0.0004 -0.0038 -0.0010 0.0023 -0.0136 0.0108 54. (0.00608) BD*( 1) C 1- H 26 ( 37.68%) 0.6139* C 1 s( 23.75%)p 3.21( 76.17%)d 0.00( 0.08%) 0.0000 -0.4873 0.0033 0.0002 0.3323 0.0121 -0.3041 0.0104 0.7474 -0.0047 0.0058 -0.0140 0.0158 -0.0008 -0.0169 ( 62.32%) -0.7894* H 26 s(100.00%) -1.0000 -0.0007 55. (0.00445) BD*( 1) C 1- H 27 ( 37.85%) 0.6152* C 1 s( 23.94%)p 3.17( 75.98%)d 0.00( 0.08%) 0.0000 -0.4893 0.0025 0.0004 0.2014 0.0148 0.8455 -0.0087 -0.0644 0.0046 -0.0089 0.0007 0.0039 0.0212 0.0147 ( 62.15%) -0.7884* H 27 s(100.00%) -1.0000 -0.0004 56. (0.00897) BD*( 1) C 1- H 28 ( 37.49%) 0.6123* C 1 s( 23.48%)p 3.26( 76.45%)d 0.00( 0.08%) 0.0000 -0.4845 0.0036 0.0001 0.3872 0.0120 -0.4227 0.0063 -0.6600 0.0025 0.0094 0.0147 -0.0188 0.0011 -0.0101 ( 62.51%) -0.7906* H 28 s(100.00%) -1.0000 -0.0012 57. (0.02231) BD*( 1) C 2- C 3 ( 49.37%) 0.7027* C 2 s( 34.01%)p 1.94( 65.94%)d 0.00( 0.05%) 0.0000 -0.5832 0.0023 0.0009 -0.3101 0.0140 -0.7037 -0.0130 0.2602 0.0073 -0.0121 0.0034 0.0113 0.0083 0.0109 ( 50.63%) -0.7115* C 3 s( 35.54%)p 1.81( 64.40%)d 0.00( 0.06%) 0.0000 -0.5961 0.0062 -0.0021 0.3421 0.0255 0.6849 0.0009 -0.2391 0.0032 -0.0116 0.0033 0.0134 0.0109 0.0114 58. (0.02175) BD*( 1) C 2- C 7 ( 49.42%) 0.7030* C 2 s( 34.33%)p 1.91( 65.62%)d 0.00( 0.05%) 0.0000 -0.5859 0.0022 0.0010 -0.4756 0.0102 0.5879 0.0175 -0.2898 -0.0059 0.0137 -0.0081 0.0113 0.0006 0.0093 ( 50.58%) -0.7112* C 7 s( 35.77%)p 1.79( 64.17%)d 0.00( 0.06%) 0.0000 -0.5981 0.0060 -0.0023 0.5005 0.0256 -0.5512 0.0073 0.2945 0.0004 0.0146 -0.0083 0.0133 0.0033 0.0101 59. (0.34421) BD*( 2) C 2- C 7 ( 50.44%) 0.7102* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0021 0.0015 0.0001 0.0877 -0.0008 -0.3806 0.0043 -0.9203 0.0085 -0.0076 -0.0162 0.0045 -0.0010 -0.0078 ( 49.56%) -0.7040* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0011 0.0004 0.0002 0.1014 -0.0015 -0.3946 0.0026 -0.9130 0.0064 0.0022 0.0009 -0.0139 0.0074 0.0130 60. (0.01221) BD*( 1) C 3- C 4 ( 49.98%) 0.7069* C 3 s( 35.75%)p 1.80( 64.20%)d 0.00( 0.06%) 0.0000 -0.5978 0.0107 0.0001 -0.7878 -0.0103 -0.1379 -0.0329 -0.0324 0.0115 -0.0041 -0.0035 0.0029 -0.0183 0.0145 ( 50.02%) -0.7073* C 4 s( 35.96%)p 1.78( 63.99%)d 0.00( 0.06%) 0.0000 -0.5995 0.0121 0.0000 0.7902 0.0193 0.1051 -0.0291 0.0540 0.0144 -0.0081 -0.0022 0.0027 -0.0165 0.0145 61. (0.31300) BD*( 2) C 3- C 4 ( 49.72%) 0.7051* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0003 0.0002 -0.0001 0.1035 -0.0019 -0.3736 0.0033 -0.9215 0.0073 -0.0080 -0.0176 0.0044 -0.0005 -0.0081 ( 50.28%) -0.7091* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0058 0.0016 0.0003 0.1078 -0.0030 -0.3695 0.0039 -0.9226 0.0073 0.0050 0.0160 0.0118 -0.0074 -0.0048 62. (0.01261) BD*( 1) C 3- H 25 ( 37.82%) 0.6150* C 3 s( 28.65%)p 2.49( 71.29%)d 0.00( 0.07%) 0.0000 -0.5351 -0.0136 0.0016 0.4999 -0.0146 -0.6089 0.0065 0.3032 -0.0042 0.0176 -0.0093 0.0125 0.0034 0.0094 ( 62.18%) -0.7886* H 25 s(100.00%) -1.0000 -0.0019 63. (0.02364) BD*( 1) C 4- C 5 ( 50.89%) 0.7134* C 4 s( 34.73%)p 1.88( 65.21%)d 0.00( 0.06%) 0.0000 0.5892 -0.0068 0.0021 0.5027 0.0278 -0.5652 0.0065 0.2813 0.0007 -0.0157 0.0081 -0.0127 -0.0038 -0.0113 ( 49.11%) -0.7008* C 5 s( 35.01%)p 1.86( 64.95%)d 0.00( 0.04%) 0.0000 0.5917 -0.0004 -0.0009 -0.4713 0.0229 0.5914 0.0125 -0.2773 -0.0048 -0.0130 0.0062 -0.0104 -0.0033 -0.0090 64. (0.01197) BD*( 1) C 4- H 24 ( 37.25%) 0.6103* C 4 s( 29.25%)p 2.42( 70.69%)d 0.00( 0.06%) 0.0000 -0.5407 -0.0143 0.0019 -0.3304 0.0101 -0.7291 0.0115 0.2568 -0.0045 -0.0144 0.0048 0.0123 0.0109 0.0104 ( 62.75%) -0.7922* H 24 s(100.00%) -1.0000 -0.0022 65. (0.02956) BD*( 1) C 5- C 6 ( 49.49%) 0.7035* C 5 s( 36.02%)p 1.78( 63.94%)d 0.00( 0.04%) 0.0000 0.6001 0.0069 -0.0010 -0.2778 0.0090 -0.7121 -0.0041 0.2345 0.0084 0.0106 -0.0021 -0.0106 -0.0098 -0.0091 ( 50.51%) -0.7107* C 6 s( 34.77%)p 1.87( 65.17%)d 0.00( 0.06%) 0.0000 0.5896 -0.0037 -0.0030 0.3496 0.0233 0.6711 0.0026 -0.2803 0.0059 0.0125 -0.0039 -0.0143 -0.0106 -0.0114 66. (0.37982) BD*( 2) C 5- C 6 ( 50.46%) 0.7104* C 5 s( 0.01%)p99.99( 99.96%)d 2.41( 0.03%) 0.0000 -0.0074 0.0077 -0.0006 0.0978 -0.0116 -0.3509 0.0065 -0.9309 0.0110 0.0043 0.0100 0.0088 -0.0062 -0.0061 ( 49.54%) -0.7038* C 6 s( 0.02%)p99.99( 99.94%)d 2.18( 0.04%) 0.0000 -0.0128 0.0058 -0.0007 0.0909 -0.0057 -0.4140 0.0007 -0.9053 0.0064 0.0026 0.0017 -0.0136 0.0075 0.0135 67. (0.02378) BD*( 1) C 5- N 10 ( 59.12%) 0.7689* C 5 s( 28.82%)p 2.47( 71.11%)d 0.00( 0.07%) 0.0000 0.5367 -0.0111 0.0028 0.8306 0.0117 0.1384 0.0288 0.0309 0.0060 0.0097 0.0014 -0.0016 0.0209 -0.0147 ( 40.88%) -0.6394* N 10 s( 32.11%)p 2.11( 67.75%)d 0.00( 0.14%) 0.0000 0.5667 -0.0049 -0.0016 -0.8115 -0.0027 -0.1336 0.0200 -0.0256 0.0102 0.0239 0.0064 0.0051 0.0185 -0.0198 68. (0.01321) BD*( 1) C 6- C 7 ( 49.81%) 0.7058* C 6 s( 36.08%)p 1.77( 63.86%)d 0.00( 0.06%) 0.0000 0.6005 -0.0135 -0.0007 -0.7873 -0.0118 -0.1291 -0.0319 -0.0285 0.0109 0.0030 0.0035 -0.0033 0.0179 -0.0145 ( 50.19%) -0.7084* C 7 s( 35.51%)p 1.81( 64.43%)d 0.00( 0.06%) 0.0000 0.5958 -0.0118 -0.0005 0.7944 0.0196 0.0991 -0.0279 0.0447 0.0147 0.0072 0.0017 -0.0032 0.0174 -0.0145 69. (0.01263) BD*( 1) C 6- H 9 ( 37.70%) 0.6140* C 6 s( 29.06%)p 2.44( 70.87%)d 0.00( 0.06%) 0.0000 -0.5389 -0.0127 -0.0033 -0.4980 0.0161 0.6000 -0.0048 -0.3170 0.0002 0.0168 -0.0100 0.0132 0.0023 0.0085 ( 62.30%) -0.7893* H 9 s(100.00%) -1.0000 -0.0020 70. (0.01294) BD*( 1) C 7- H 8 ( 37.83%) 0.6151* C 7 s( 28.65%)p 2.49( 71.28%)d 0.00( 0.07%) 0.0000 -0.5351 -0.0142 0.0016 0.3259 -0.0116 0.7275 -0.0114 -0.2776 0.0034 -0.0138 0.0050 0.0137 0.0122 0.0101 ( 62.17%) -0.7885* H 8 s(100.00%) -1.0000 -0.0020 71. (0.00813) BD*( 1) N 10- C 11 ( 40.31%) 0.6349* N 10 s( 39.35%)p 1.54( 60.48%)d 0.00( 0.18%) 0.0000 -0.6270 0.0173 -0.0012 -0.5318 -0.0239 0.5631 0.0041 0.0652 0.0059 0.0295 0.0092 -0.0109 0.0148 0.0219 ( 59.69%) -0.7726* C 11 s( 34.01%)p 1.94( 65.89%)d 0.00( 0.10%) 0.0000 -0.5819 0.0395 -0.0007 0.5180 0.0208 -0.5519 -0.0421 -0.2893 -0.0098 0.0232 0.0103 -0.0130 0.0057 0.0116 72. (0.11745) BD*( 2) N 10- C 11 ( 41.76%) 0.6462* N 10 s( 0.36%)p99.99( 99.38%)d 0.73( 0.26%) 0.0000 -0.0595 0.0039 -0.0008 -0.0369 -0.0020 -0.2139 -0.0003 0.9729 0.0129 0.0001 0.0047 -0.0443 -0.0116 -0.0218 ( 58.24%) -0.7632* C 11 s( 0.39%)p99.99( 99.45%)d 0.39( 0.16%) 0.0000 -0.0620 0.0098 -0.0014 0.0516 0.0055 -0.3698 -0.0026 0.9247 -0.0084 0.0098 -0.0214 0.0247 0.0092 0.0174 73. (0.03248) BD*( 1) C 11- C 12 ( 51.51%) 0.7177* C 11 s( 34.43%)p 1.90( 65.52%)d 0.00( 0.05%) 0.0000 0.5868 -0.0065 -0.0017 0.8006 -0.0087 0.1120 -0.0050 0.0396 0.0006 0.0071 0.0030 0.0006 0.0176 -0.0115 ( 48.49%) -0.6964* C 12 s( 31.31%)p 2.19( 68.65%)d 0.00( 0.04%) 0.0000 0.5596 0.0001 0.0014 -0.8225 0.0054 -0.0923 -0.0038 -0.0379 -0.0021 0.0048 0.0018 0.0021 0.0154 -0.0119 74. (0.03813) BD*( 1) C 11- H 23 ( 39.42%) 0.6278* C 11 s( 31.24%)p 2.20( 68.68%)d 0.00( 0.08%) 0.0000 -0.5581 -0.0313 -0.0012 0.2936 -0.0093 0.7363 -0.0162 0.2411 -0.0011 -0.0130 -0.0039 -0.0131 0.0174 0.0097 ( 60.58%) -0.7784* H 23 s(100.00%) -1.0000 -0.0092 75. (0.02293) BD*( 1) C 12- C 13 ( 48.64%) 0.6974* C 12 s( 34.39%)p 1.91( 65.57%)d 0.00( 0.04%) 0.0000 -0.5864 0.0009 0.0008 -0.3082 0.0115 -0.7059 -0.0082 -0.2493 -0.0029 -0.0102 -0.0036 -0.0105 0.0083 0.0102 ( 51.36%) -0.7167* C 13 s( 34.52%)p 1.89( 65.42%)d 0.00( 0.06%) 0.0000 -0.5875 0.0063 -0.0024 0.3379 0.0221 0.6927 -0.0002 0.2444 0.0000 -0.0114 -0.0040 -0.0131 0.0122 0.0118 76. (0.02019) BD*( 1) C 12- C 17 ( 48.97%) 0.6998* C 12 s( 34.24%)p 1.92( 65.72%)d 0.00( 0.04%) 0.0000 -0.5851 0.0024 0.0005 -0.4774 0.0082 0.6191 0.0102 0.2141 0.0036 0.0135 0.0046 -0.0092 0.0037 0.0114 ( 51.03%) -0.7143* C 17 s( 35.32%)p 1.83( 64.62%)d 0.00( 0.06%) 0.0000 -0.5943 0.0055 -0.0026 0.4995 0.0211 -0.5952 0.0043 -0.2050 0.0017 0.0162 0.0056 -0.0106 0.0047 0.0128 77. (0.36798) BD*( 2) C 12- C 17 ( 48.43%) 0.6959* C 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0003 0.0006 0.0000 -0.0062 0.0004 -0.3308 0.0018 0.9435 -0.0045 -0.0038 0.0111 -0.0084 -0.0033 -0.0056 ( 51.57%) -0.7181* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0005 0.0003 0.0001 -0.0065 0.0000 -0.3308 0.0016 0.9435 -0.0048 0.0008 -0.0025 0.0161 0.0064 0.0111 78. (0.01343) BD*( 1) C 13- C 14 ( 49.92%) 0.7066* C 13 s( 35.77%)p 1.79( 64.18%)d 0.00( 0.06%) 0.0000 0.5979 -0.0124 -0.0006 0.7921 0.0108 0.1062 0.0337 0.0405 0.0118 0.0015 0.0007 0.0025 0.0189 -0.0145 ( 50.08%) -0.7077* C 14 s( 35.55%)p 1.81( 64.39%)d 0.00( 0.06%) 0.0000 0.5961 -0.0088 0.0007 -0.7984 -0.0200 -0.0659 0.0289 -0.0275 0.0100 0.0056 0.0022 0.0031 0.0179 -0.0148 79. (0.29041) BD*( 2) C 13- C 14 ( 51.39%) 0.7169* C 13 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0006 0.0001 0.0000 -0.0044 -0.0001 -0.3303 0.0018 0.9436 -0.0049 -0.0069 0.0198 -0.0078 -0.0032 -0.0053 ( 48.61%) -0.6972* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0003 0.0000 0.0000 -0.0054 0.0001 -0.3304 0.0044 0.9435 -0.0124 0.0056 -0.0157 -0.0108 -0.0042 -0.0076 80. (0.01385) BD*( 1) C 13- H 22 ( 36.60%) 0.6050* C 13 s( 29.66%)p 2.37( 70.28%)d 0.00( 0.06%) 0.0000 -0.5444 -0.0143 0.0014 0.5064 -0.0136 -0.6313 0.0094 -0.2183 0.0032 0.0186 0.0064 -0.0090 0.0032 0.0114 ( 63.40%) -0.7962* H 22 s(100.00%) -1.0000 -0.0030 81. (0.01524) BD*( 1) C 14- C 15 ( 50.04%) 0.7074* C 14 s( 35.15%)p 1.84( 64.79%)d 0.00( 0.06%) 0.0000 -0.5928 0.0088 -0.0005 -0.4984 -0.0365 0.5965 -0.0056 0.2059 -0.0022 0.0160 0.0055 -0.0104 0.0051 0.0123 ( 49.96%) -0.7068* C 15 s( 35.29%)p 1.83( 64.65%)d 0.00( 0.06%) 0.0000 -0.5940 0.0082 -0.0006 0.4626 -0.0162 -0.6208 -0.0309 -0.2140 -0.0109 0.0170 0.0058 -0.0094 0.0018 0.0128 82. (0.01215) BD*( 1) C 14- H 21 ( 37.53%) 0.6126* C 14 s( 29.24%)p 2.42( 70.69%)d 0.00( 0.06%) 0.0000 -0.5406 -0.0141 0.0010 -0.3343 0.0071 -0.7273 0.0140 -0.2568 0.0050 -0.0141 -0.0050 -0.0123 0.0119 0.0107 ( 62.47%) -0.7904* H 21 s(100.00%) -1.0000 -0.0016 83. (0.01486) BD*( 1) C 15- C 16 ( 50.08%) 0.7077* C 15 s( 35.40%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 0.5949 -0.0089 0.0004 -0.2959 0.0230 -0.7038 -0.0269 -0.2474 -0.0093 0.0136 0.0048 0.0120 -0.0092 -0.0120 ( 49.92%) -0.7065* C 16 s( 35.36%)p 1.83( 64.58%)d 0.00( 0.06%) 0.0000 0.5946 -0.0084 0.0006 0.3381 0.0369 0.6868 0.0025 0.2419 0.0010 0.0111 0.0039 0.0128 -0.0116 -0.0117 84. (0.32289) BD*( 2) C 15- C 16 ( 50.66%) 0.7118* C 15 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0056 -0.0001 0.3295 -0.0041 -0.9438 0.0117 -0.0059 0.0167 0.0098 0.0038 0.0069 ( 49.34%) -0.7024* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 -0.0001 0.0000 0.0051 -0.0001 0.3298 -0.0043 -0.9437 0.0122 -0.0012 0.0038 -0.0164 -0.0066 -0.0113 85. (0.01182) BD*( 1) C 15- H 20 ( 37.61%) 0.6133* C 15 s( 29.24%)p 2.42( 70.69%)d 0.00( 0.06%) 0.0000 -0.5406 -0.0137 0.0009 -0.8347 0.0161 -0.0925 0.0016 -0.0373 0.0007 -0.0045 -0.0019 -0.0015 -0.0206 0.0140 ( 62.39%) -0.7899* H 20 s(100.00%) -1.0000 -0.0016 86. (0.01361) BD*( 1) C 16- C 17 ( 50.29%) 0.7092* C 16 s( 35.27%)p 1.83( 64.67%)d 0.00( 0.06%) 0.0000 -0.5938 0.0096 -0.0002 0.7950 0.0131 0.1073 0.0329 0.0418 0.0116 -0.0022 -0.0010 -0.0030 -0.0187 0.0151 ( 49.71%) -0.7050* C 17 s( 35.74%)p 1.80( 64.20%)d 0.00( 0.06%) 0.0000 -0.5977 0.0113 0.0007 -0.7975 -0.0184 -0.0632 0.0291 -0.0273 0.0101 -0.0056 -0.0022 -0.0031 -0.0173 0.0144 87. (0.01193) BD*( 1) C 16- H 19 ( 37.56%) 0.6129* C 16 s( 29.31%)p 2.41( 70.62%)d 0.00( 0.06%) 0.0000 -0.5412 -0.0145 0.0007 -0.5013 0.0095 0.6374 -0.0131 0.2200 -0.0045 0.0186 0.0064 -0.0096 0.0045 0.0116 ( 62.44%) -0.7902* H 19 s(100.00%) -1.0000 -0.0016 88. (0.01323) BD*( 1) C 17- H 18 ( 37.77%) 0.6145* C 17 s( 28.87%)p 2.46( 71.06%)d 0.00( 0.06%) 0.0000 -0.5372 -0.0135 0.0016 0.3358 -0.0142 0.7287 -0.0089 0.2580 -0.0030 -0.0145 -0.0052 -0.0124 0.0119 0.0108 ( 62.23%) -0.7889* H 18 s(100.00%) -1.0000 -0.0023 89. (0.00272) RY ( 1) C 1 s( 0.00%)p 1.00( 94.81%)d 0.05( 5.19%) 0.0000 0.0017 0.0035 -0.0018 -0.0020 -0.1022 0.0185 0.8909 -0.0077 -0.3789 0.1938 -0.0857 -0.0026 -0.0739 -0.0388 90. (0.00063) RY ( 2) C 1 s( 0.04%)p99.99( 46.69%)d99.99( 53.27%) 0.0000 0.0023 0.0151 -0.0119 -0.0016 -0.0008 0.0076 0.2657 0.0178 0.6292 0.2595 0.6676 -0.0745 -0.1183 0.0104 91. (0.00023) RY ( 3) C 1 s( 23.67%)p 3.15( 74.64%)d 0.07( 1.69%) 0.0000 0.0122 0.4762 -0.0988 -0.0207 0.8561 -0.0019 0.1097 -0.0014 0.0331 -0.0610 -0.0786 -0.0531 -0.0590 -0.0262 92. (0.00003) RY ( 4) C 1 s( 11.95%)p 3.42( 40.90%)d 3.95( 47.15%) 93. (0.00001) RY ( 5) C 1 s( 42.13%)p 0.41( 17.13%)d 0.97( 40.74%) 94. (0.00001) RY ( 6) C 1 s( 47.20%)p 0.21( 9.80%)d 0.91( 42.99%) 95. (0.00001) RY ( 7) C 1 s( 24.39%)p 0.46( 11.33%)d 2.64( 64.28%) 96. (0.00000) RY ( 8) C 1 s( 8.11%)p 0.48( 3.90%)d10.86( 87.99%) 97. (0.00000) RY ( 9) C 1 s( 39.04%)p 0.02( 0.84%)d 1.54( 60.12%) 98. (0.00000) RY (10) C 1 s( 3.48%)p 0.07( 0.23%)d27.65( 96.29%) 99. (0.00437) RY ( 1) C 2 s( 2.66%)p34.12( 90.85%)d 2.43( 6.48%) 0.0000 -0.0084 0.1630 0.0002 -0.0198 -0.9373 -0.0026 -0.1630 -0.0011 -0.0552 -0.0631 -0.0011 -0.0817 -0.2278 0.0480 100. (0.00310) RY ( 2) C 2 s( 0.04%)p99.99( 96.20%)d89.12( 3.75%) 0.0000 0.0008 0.0203 -0.0028 0.0018 -0.1269 -0.0174 0.8873 0.0079 -0.3977 -0.1721 0.0755 0.0071 0.0453 0.0108 101. (0.00184) RY ( 3) C 2 s( 0.83%)p99.99( 90.08%)d10.96( 9.09%) 0.0000 0.0013 0.0910 -0.0032 -0.0007 -0.0989 0.0056 0.3718 0.0136 0.8675 -0.1196 -0.2749 0.0120 0.0212 -0.0220 102. (0.00063) RY ( 4) C 2 s( 0.01%)p 1.00( 0.43%)d99.99( 99.56%) 0.0000 0.0001 -0.0018 0.0069 -0.0008 0.0072 0.0026 -0.0194 0.0102 -0.0614 -0.1170 -0.1188 0.6794 -0.3441 -0.6228 103. (0.00024) RY ( 5) C 2 s( 4.80%)p 0.81( 3.91%)d19.01( 91.29%) 0.0000 0.0012 0.2188 -0.0112 -0.0003 0.0500 0.0228 -0.1834 -0.0089 0.0487 -0.8405 0.3484 0.0847 0.2771 0.0314 104. (0.00016) RY ( 6) C 2 s( 52.60%)p 0.09( 4.94%)d 0.81( 42.46%) 0.0000 0.0003 0.7141 -0.1267 0.0100 0.0452 0.0000 -0.0591 0.0086 -0.2090 0.0952 -0.5232 0.0244 0.3682 -0.0753 105. (0.00014) RY ( 7) C 2 s( 21.26%)p 0.21( 4.45%)d 3.49( 74.29%) 0.0000 -0.0005 0.4506 -0.0979 0.0067 -0.0190 -0.0054 0.0924 -0.0089 0.1884 0.4434 0.7025 0.2104 0.0753 -0.0536 106. (0.00005) RY ( 8) C 2 s( 91.86%)p 0.01( 1.24%)d 0.08( 6.91%) 107. (0.00001) RY ( 9) C 2 s( 23.96%)p 0.29( 7.06%)d 2.88( 68.97%) 108. (0.00000) RY (10) C 2 s( 2.04%)p 0.46( 0.94%)d47.65( 97.02%) 109. (0.00462) RY ( 1) C 3 s( 0.07%)p99.99( 93.00%)d99.99( 6.94%) 0.0000 0.0120 0.0225 -0.0003 0.0210 0.6233 -0.0226 -0.6610 0.0103 0.3217 -0.2277 0.0959 -0.0611 -0.0674 0.0040 110. (0.00228) RY ( 2) C 3 s( 0.14%)p99.99( 97.86%)d14.36( 2.00%) 0.0000 -0.0101 0.0185 0.0309 -0.0244 0.7484 -0.0194 0.6244 0.0044 -0.1663 0.0407 -0.0259 -0.0477 -0.1238 0.0103 111. (0.00065) RY ( 3) C 3 s( 0.03%)p99.99( 7.27%)d99.99( 92.70%) 0.0000 0.0002 0.0135 0.0107 0.0015 0.0204 -0.0039 -0.0981 -0.0112 -0.2501 0.2356 0.6920 0.4887 -0.3069 -0.2442 112. (0.00042) RY ( 4) C 3 s( 2.53%)p32.93( 83.14%)d 5.68( 14.33%) 0.0000 0.0001 0.1477 0.0586 0.0033 0.0803 0.0003 -0.3364 0.0006 -0.8437 -0.1225 -0.3476 -0.0078 -0.0137 -0.0850 113. (0.00017) RY ( 5) C 3 s( 81.63%)p 0.03( 2.83%)d 0.19( 15.54%) 0.0000 0.0047 0.8781 0.2126 0.0203 -0.0872 -0.0023 0.0206 0.0028 0.1409 0.1101 -0.0273 -0.1113 -0.3373 0.1280 114. (0.00008) RY ( 6) C 3 s( 17.17%)p 0.09( 1.52%)d 4.74( 81.32%) 115. (0.00003) RY ( 7) C 3 s( 92.27%)p 0.01( 0.58%)d 0.08( 7.15%) 116. (0.00001) RY ( 8) C 3 s( 3.57%)p 1.75( 6.26%)d25.25( 90.17%) 117. (0.00000) RY ( 9) C 3 s( 1.48%)p 1.32( 1.96%)d65.13( 96.56%) 118. (0.00000) RY (10) C 3 s( 1.19%)p 4.84( 5.74%)d78.48( 93.07%) 119. (0.00490) RY ( 1) C 4 s( 0.04%)p99.99( 94.85%)d99.99( 5.11%) 0.0000 -0.0108 0.0100 0.0147 0.0066 0.6016 0.0285 0.7063 -0.0121 -0.2946 -0.1496 0.0652 0.0544 0.1457 0.0144 120. (0.00294) RY ( 2) C 4 s( 0.15%)p99.99( 98.27%)d10.38( 1.58%) 0.0000 0.0100 0.0375 -0.0036 -0.0351 0.7888 0.0035 -0.5443 -0.0083 0.2506 0.1186 -0.0340 0.0099 0.0210 -0.0051 121. (0.00066) RY ( 3) C 4 s( 0.23%)p99.99( 65.97%)d99.99( 33.80%) 0.0000 0.0009 0.0475 0.0017 0.0026 0.0147 -0.0059 -0.3271 -0.0086 -0.7433 -0.1892 -0.4316 0.2168 -0.0377 -0.2599 122. (0.00057) RY ( 4) C 4 s( 0.12%)p99.99( 30.92%)d99.99( 68.96%) 0.0000 0.0006 0.0314 0.0161 0.0003 0.0064 0.0014 -0.2147 0.0066 -0.5128 0.2840 0.7325 -0.0973 -0.0500 0.2459 123. (0.00031) RY ( 5) C 4 s( 93.23%)p 0.00( 0.37%)d 0.07( 6.40%) 0.0000 0.0038 0.9502 0.1714 -0.0159 -0.0134 -0.0124 0.0268 0.0052 0.0489 -0.1454 0.0162 -0.0734 -0.1876 0.0453 124. (0.00009) RY ( 6) C 4 s( 5.32%)p 0.35( 1.88%)d17.44( 92.80%) 125. (0.00004) RY ( 7) C 4 s( 97.55%)p 0.00( 0.18%)d 0.02( 2.27%) 126. (0.00002) RY ( 8) C 4 s( 0.01%)p 1.00( 2.82%)d34.49( 97.18%) 127. (0.00001) RY ( 9) C 4 s( 2.47%)p 1.96( 4.83%)d37.59( 92.71%) 128. (0.00000) RY (10) C 4 s( 0.94%)p 0.08( 0.08%)d99.99( 98.98%) 129. (0.00649) RY ( 1) C 5 s( 1.60%)p54.96( 87.91%)d 6.56( 10.49%) 0.0000 0.0215 0.1201 0.0333 -0.0100 -0.9292 0.0179 0.0259 0.0090 0.1203 0.2894 0.1016 0.0755 0.0673 -0.0244 130. (0.00521) RY ( 2) C 5 s( 0.88%)p99.99( 98.24%)d 1.01( 0.89%) 0.0000 -0.0213 0.0682 -0.0606 -0.0179 0.0497 -0.0104 0.9896 0.0097 -0.0120 0.0704 0.0102 -0.0128 -0.0595 0.0099 131. (0.00188) RY ( 3) C 5 s( 32.00%)p 1.38( 44.03%)d 0.75( 23.96%) 0.0000 -0.0052 0.5648 0.0313 0.0103 0.2136 0.0168 -0.0791 0.0089 0.6229 0.1979 0.2637 -0.0241 -0.3527 0.0773 132. (0.00121) RY ( 4) C 5 s( 23.07%)p 0.97( 22.30%)d 2.37( 54.63%) 0.0000 0.0050 0.4800 0.0183 0.0106 0.0274 0.0086 -0.0744 -0.0086 -0.4653 0.3711 -0.5876 -0.0797 -0.2364 0.0319 133. (0.00072) RY ( 5) C 5 s( 0.55%)p13.59( 7.41%)d99.99( 92.04%) 0.0000 0.0011 0.0351 0.0649 0.0032 0.0207 0.0016 -0.0119 0.0112 -0.2709 -0.0541 0.2568 0.6519 -0.3974 -0.5184 134. (0.00056) RY ( 6) C 5 s( 3.14%)p 8.51( 26.76%)d22.29( 70.10%) 0.0000 0.0020 0.0290 0.1749 0.0061 0.0623 -0.0040 -0.0356 -0.0005 -0.5123 0.2531 0.6772 -0.2478 -0.0580 0.3368 135. (0.00018) RY ( 7) C 5 s( 38.75%)p 0.16( 6.14%)d 1.42( 55.12%) 0.0000 0.0092 0.6005 -0.1638 0.0109 -0.1436 -0.0081 0.0142 0.0048 -0.2008 -0.6944 0.1137 0.0095 0.2174 0.0933 136. (0.00007) RY ( 8) C 5 s( 53.26%)p 0.07( 3.51%)d 0.81( 43.23%) 137. (0.00004) RY ( 9) C 5 s( 46.16%)p 0.08( 3.61%)d 1.09( 50.23%) 138. (0.00000) RY (10) C 5 s( 0.73%)p 0.18( 0.13%)d99.99( 99.14%) 139. (0.00392) RY ( 1) C 6 s( 0.11%)p99.99( 92.96%)d64.61( 6.93%) 0.0000 0.0125 0.0209 0.0219 -0.0219 -0.4948 0.0178 0.7523 -0.0091 -0.3436 -0.2338 0.1101 -0.0453 -0.0221 -0.0026 140. (0.00254) RY ( 2) C 6 s( 0.57%)p99.99( 98.22%)d 2.13( 1.22%) 0.0000 -0.0110 0.0737 -0.0116 0.0188 -0.8479 0.0259 -0.4674 -0.0027 0.2090 -0.0052 -0.0288 -0.0586 -0.0883 0.0084 141. (0.00068) RY ( 3) C 6 s( 16.24%)p 1.08( 17.56%)d 4.08( 66.20%) 0.0000 0.0005 0.3976 -0.0656 -0.0122 0.0509 0.0044 0.1942 0.0090 0.3676 -0.2455 -0.6470 -0.3596 0.1710 0.1568 142. (0.00058) RY ( 4) C 6 s( 3.31%)p19.92( 65.90%)d 9.31( 30.79%) 0.0000 -0.0012 0.1813 -0.0148 -0.0076 0.0006 -0.0035 0.3372 -0.0017 0.7384 0.1149 0.2956 0.3231 -0.2310 -0.2226 143. (0.00038) RY ( 5) C 6 s( 72.63%)p 0.18( 13.16%)d 0.20( 14.21%) 0.0000 0.0045 0.8404 -0.1414 -0.0179 0.0879 0.0041 -0.1275 -0.0023 -0.3275 0.0842 0.2218 -0.0170 -0.2909 0.0306 144. (0.00007) RY ( 6) C 6 s( 11.22%)p 0.08( 0.89%)d 7.84( 87.89%) 145. (0.00003) RY ( 7) C 6 s( 87.97%)p 0.00( 0.11%)d 0.14( 11.92%) 146. (0.00002) RY ( 8) C 6 s( 4.44%)p 1.30( 5.77%)d20.22( 89.79%) 147. (0.00001) RY ( 9) C 6 s( 1.55%)p 3.41( 5.31%)d59.93( 93.14%) 148. (0.00000) RY (10) C 6 s( 2.03%)p 0.14( 0.28%)d48.06( 97.69%) 149. (0.00472) RY ( 1) C 7 s( 0.03%)p99.99( 93.15%)d99.99( 6.83%) 0.0000 0.0124 0.0095 -0.0065 0.0159 0.3764 0.0266 0.8269 -0.0105 -0.3240 0.1665 -0.0853 -0.0672 -0.1693 -0.0093 150. (0.00235) RY ( 2) C 7 s( 0.13%)p99.99( 98.24%)d12.44( 1.63%) 0.0000 0.0092 0.0291 -0.0196 0.0301 -0.9035 -0.0117 0.3162 0.0089 -0.2548 0.0635 -0.0386 0.0500 0.0898 -0.0152 151. (0.00065) RY ( 3) C 7 s( 0.29%)p 1.04( 0.30%)d99.99( 99.41%) 0.0000 -0.0002 0.0532 0.0065 0.0012 0.0099 -0.0024 0.0071 -0.0093 0.0524 -0.3733 -0.8138 0.2132 -0.0614 -0.3786 152. (0.00051) RY ( 4) C 7 s( 3.38%)p26.84( 90.83%)d 1.71( 5.79%) 0.0000 0.0003 0.1777 0.0476 0.0036 0.1053 0.0007 -0.3893 -0.0030 -0.8635 -0.0680 -0.1130 -0.1599 0.0411 0.1151 153. (0.00021) RY ( 5) C 7 s( 81.05%)p 0.04( 3.27%)d 0.19( 15.68%) 0.0000 0.0041 0.8846 0.1673 0.0189 -0.0524 0.0108 0.0604 -0.0017 0.1607 -0.1846 0.1271 -0.0491 -0.3124 0.0811 154. (0.00007) RY ( 6) C 7 s( 14.31%)p 0.11( 1.62%)d 5.87( 84.07%) 155. (0.00003) RY ( 7) C 7 s( 92.46%)p 0.01( 0.62%)d 0.07( 6.93%) 156. (0.00001) RY ( 8) C 7 s( 5.87%)p 1.03( 6.06%)d14.99( 88.06%) 157. (0.00000) RY ( 9) C 7 s( 1.63%)p 3.52( 5.73%)d56.97( 92.64%) 158. (0.00000) RY (10) C 7 s( 0.91%)p 0.40( 0.36%)d99.99( 98.72%) 159. (0.00089) RY ( 1) H 8 s(100.00%) -0.0020 1.0000 160. (0.00101) RY ( 1) H 9 s(100.00%) -0.0020 1.0000 161. (0.00535) RY ( 1) N 10 s( 8.90%)p 9.93( 88.42%)d 0.30( 2.67%) 0.0000 0.0081 0.2978 0.0171 -0.0125 -0.4394 -0.0265 -0.8287 -0.0074 -0.0592 0.0897 0.0250 0.0101 -0.1244 0.0499 162. (0.00243) RY ( 2) N 10 s( 0.72%)p99.99( 96.56%)d 3.77( 2.72%) 0.0000 0.0063 0.0847 -0.0007 0.0084 -0.6871 -0.0114 0.4334 0.0012 -0.5527 -0.0970 0.1201 -0.0438 -0.0370 0.0104 163. (0.00092) RY ( 3) N 10 s( 0.55%)p99.99( 81.43%)d32.55( 18.02%) 0.0000 0.0021 0.0626 -0.0401 0.0152 -0.5039 -0.0115 0.2165 -0.0052 0.7163 -0.0306 -0.4027 0.0536 0.0794 0.0889 164. (0.00030) RY ( 4) N 10 s( 15.88%)p 0.86( 13.58%)d 4.44( 70.54%) 0.0000 0.0106 0.3963 -0.0408 0.0317 -0.0179 -0.0108 0.1656 -0.0183 0.3266 0.3217 0.7336 -0.2220 0.1182 0.0206 165. (0.00013) RY ( 5) N 10 s( 43.70%)p 0.30( 12.96%)d 0.99( 43.33%) 0.0000 0.0045 0.6548 -0.0911 0.0078 0.2262 -0.0220 0.1343 0.0048 -0.2446 0.3379 -0.4750 -0.0371 0.2130 0.2162 166. (0.00005) RY ( 6) N 10 s( 20.31%)p 0.14( 2.86%)d 3.78( 76.83%) 167. (0.00002) RY ( 7) N 10 s( 15.75%)p 0.20( 3.20%)d 5.15( 81.06%) 168. (0.00001) RY ( 8) N 10 s( 16.52%)p 0.03( 0.56%)d 5.02( 82.92%) 169. (0.00000) RY ( 9) N 10 s( 55.08%)p 0.01( 0.71%)d 0.80( 44.22%) 170. (0.00000) RY (10) N 10 s( 22.61%)p 0.02( 0.41%)d 3.41( 76.98%) 171. (0.00603) RY ( 1) C 11 s( 23.64%)p 2.90( 68.54%)d 0.33( 7.82%) 0.0000 0.0314 0.4835 0.0401 -0.0205 0.2500 0.0425 -0.7366 0.0095 -0.2793 -0.0322 -0.0073 0.0689 -0.2675 0.0277 172. (0.00447) RY ( 2) C 11 s( 27.38%)p 1.85( 50.66%)d 0.80( 21.96%) 0.0000 -0.0106 0.5192 -0.0641 0.0228 0.3893 0.0348 0.5767 0.0067 0.1439 0.1416 0.0446 0.1237 -0.4249 0.0414 173. (0.00145) RY ( 3) C 11 s( 10.28%)p 7.96( 81.84%)d 0.77( 7.88%) 0.0000 -0.0037 0.3154 0.0572 -0.0021 -0.6314 0.0041 -0.1820 0.0112 0.6216 0.1189 0.1861 0.0195 -0.1721 0.0088 174. (0.00096) RY ( 4) C 11 s( 5.30%)p 4.99( 26.41%)d12.90( 68.29%) 0.0000 -0.0034 0.2282 0.0295 -0.0008 -0.3849 0.0157 0.1203 -0.0259 -0.3172 0.3617 -0.6869 0.2257 0.1058 0.1350 175. (0.00055) RY ( 5) C 11 s( 9.90%)p 5.05( 50.00%)d 4.05( 40.10%) 0.0000 -0.0023 0.2910 0.1195 -0.0064 -0.3434 0.0061 0.2195 0.0173 -0.5775 0.0735 0.5439 -0.2566 0.1189 -0.1408 176. (0.00013) RY ( 6) C 11 s( 36.47%)p 0.17( 6.24%)d 1.57( 57.29%) 0.0000 0.0133 0.4448 -0.4083 -0.0195 0.1530 0.0138 -0.0147 -0.0008 0.1954 -0.1113 -0.0407 -0.2142 0.7016 0.1441 177. (0.00006) RY ( 7) C 11 s( 38.21%)p 0.34( 12.88%)d 1.28( 48.91%) 178. (0.00002) RY ( 8) C 11 s( 36.67%)p 0.06( 2.04%)d 1.67( 61.29%) 179. (0.00001) RY ( 9) C 11 s( 9.56%)p 0.12( 1.18%)d 9.33( 89.25%) 180. (0.00000) RY (10) C 11 s( 2.52%)p 0.26( 0.66%)d38.39( 96.82%) 181. (0.00614) RY ( 1) C 12 s( 0.84%)p99.99( 96.80%)d 2.83( 2.37%) 0.0000 -0.0020 0.0911 -0.0072 -0.0100 -0.6036 -0.0105 0.7388 -0.0038 0.2398 -0.1349 -0.0450 0.0152 -0.0560 0.0089 182. (0.00467) RY ( 2) C 12 s( 0.98%)p95.52( 93.36%)d 5.79( 5.66%) 0.0000 -0.0080 0.0985 0.0004 -0.0123 -0.7486 0.0039 -0.5755 0.0017 -0.2046 0.0051 -0.0015 0.0622 -0.2261 0.0399 183. (0.00089) RY ( 3) C 12 s( 1.00%)p83.80( 83.63%)d15.40( 15.37%) 0.0000 0.0007 0.0976 0.0213 -0.0006 0.0036 -0.0036 -0.2896 0.0088 0.8674 0.1313 -0.3656 0.0435 0.0057 0.0294 184. (0.00067) RY ( 4) C 12 s( 0.09%)p17.69( 1.56%)d99.99( 98.35%) 0.0000 0.0001 0.0296 0.0026 0.0000 0.0026 0.0038 -0.0392 -0.0111 0.1179 -0.0449 0.1643 -0.7638 -0.3078 -0.5257 185. (0.00046) RY ( 5) C 12 s( 91.15%)p 0.01( 0.97%)d 0.09( 7.88%) 0.0000 0.0017 0.9547 -0.0113 0.0060 0.0891 -0.0025 0.0154 -0.0030 -0.0389 0.1435 0.2060 0.0226 0.1230 -0.0085 186. (0.00023) RY ( 6) C 12 s( 1.66%)p 8.65( 14.39%)d50.44( 83.94%) 0.0000 0.0000 0.1251 -0.0314 0.0015 0.0092 -0.0014 0.1141 0.0063 -0.3616 0.2803 -0.8462 -0.1696 0.0037 -0.1270 187. (0.00012) RY ( 7) C 12 s( 22.52%)p 0.10( 2.32%)d 3.34( 75.16%) 0.0000 0.0004 -0.0753 0.4685 -0.0031 0.0509 -0.0152 0.1424 -0.0049 0.0076 0.6661 0.1670 0.1473 -0.5040 0.0657 188. (0.00008) RY ( 8) C 12 s( 40.36%)p 0.07( 2.86%)d 1.41( 56.78%) 189. (0.00002) RY ( 9) C 12 s( 41.20%)p 0.10( 4.13%)d 1.33( 54.67%) 190. (0.00000) RY (10) C 12 s( 0.28%)p 0.22( 0.06%)d99.99( 99.66%) 191. (0.00483) RY ( 1) C 13 s( 0.16%)p99.99( 94.43%)d34.55( 5.41%) 0.0000 0.0078 0.0388 0.0011 0.0166 0.7678 -0.0251 -0.5635 -0.0086 -0.1904 -0.2071 -0.0723 0.0343 -0.0682 -0.0134 192. (0.00295) RY ( 2) C 13 s( 0.20%)p99.99( 97.69%)d10.54( 2.11%) 0.0000 -0.0123 0.0382 0.0198 -0.0298 0.6203 -0.0107 0.7223 -0.0038 0.2634 0.1133 0.0378 0.0197 -0.0789 0.0144 193. (0.00062) RY ( 3) C 13 s( 0.00%)p 1.00( 30.91%)d 2.24( 69.09%) 0.0000 0.0001 0.0016 0.0000 0.0000 -0.0070 -0.0034 -0.1870 0.0099 0.5234 0.2090 -0.5872 -0.4300 -0.1623 -0.3021 194. (0.00041) RY ( 4) C 13 s( 0.04%)p99.99( 63.53%)d99.99( 36.43%) 0.0000 0.0000 0.0186 0.0078 0.0005 0.0054 -0.0024 0.2657 0.0063 -0.7514 0.1911 -0.5549 -0.1040 -0.0554 -0.0776 195. (0.00017) RY ( 5) C 13 s( 85.54%)p 0.01( 0.91%)d 0.16( 13.55%) 0.0000 0.0053 0.9053 0.1894 0.0228 -0.0893 -0.0046 -0.0227 -0.0020 0.0088 0.0075 0.0213 0.0641 -0.3488 0.0961 196. (0.00008) RY ( 6) C 13 s( 13.43%)p 0.08( 1.02%)d 6.37( 85.56%) 197. (0.00003) RY ( 7) C 13 s( 62.21%)p 0.04( 2.69%)d 0.56( 35.09%) 198. (0.00002) RY ( 8) C 13 s( 37.27%)p 0.09( 3.40%)d 1.59( 59.33%) 199. (0.00001) RY ( 9) C 13 s( 0.19%)p29.41( 5.60%)d99.99( 94.21%) 200. (0.00000) RY (10) C 13 s( 1.02%)p 0.00( 0.00%)d97.06( 98.98%) 201. (0.00466) RY ( 1) C 14 s( 0.13%)p99.99( 92.82%)d55.30( 7.05%) 0.0000 -0.0130 0.0301 0.0142 0.0132 0.3872 0.0293 0.8312 0.0103 0.2938 -0.1834 -0.0631 -0.0718 0.1665 0.0057 202. (0.00245) RY ( 2) C 14 s( 0.16%)p99.99( 99.03%)d 4.94( 0.81%) 0.0000 0.0003 0.0403 -0.0037 -0.0379 0.9104 0.0153 -0.3784 0.0051 -0.1290 0.0606 0.0221 -0.0204 0.0592 -0.0040 203. (0.00061) RY ( 3) C 14 s( 0.00%)p 1.00( 1.59%)d61.87( 98.41%) 0.0000 0.0000 0.0026 0.0034 -0.0001 -0.0013 -0.0038 -0.0416 0.0105 0.1185 -0.2953 0.8566 -0.3186 -0.1304 -0.2111 204. (0.00039) RY ( 4) C 14 s( 0.00%)p 1.00( 90.44%)d 0.11( 9.56%) 0.0000 0.0000 0.0018 -0.0005 -0.0001 -0.0039 -0.0019 -0.3155 0.0055 0.8971 0.0748 -0.2132 -0.1646 -0.0649 -0.1151 205. (0.00018) RY ( 5) C 14 s( 97.46%)p 0.00( 0.14%)d 0.02( 2.39%) 0.0000 0.0044 0.9736 0.1632 -0.0087 -0.0309 -0.0175 0.0083 -0.0062 0.0010 0.0185 0.0031 0.0067 -0.1348 0.0733 206. (0.00012) RY ( 6) C 14 s( 0.89%)p 1.04( 0.92%)d99.99( 98.19%) 0.0000 -0.0003 0.0701 0.0630 0.0243 -0.0787 -0.0119 0.0447 -0.0040 0.0160 0.6706 0.2362 -0.2090 0.6545 -0.0661 207. (0.00003) RY ( 7) C 14 s( 98.90%)p 0.00( 0.04%)d 0.01( 1.06%) 208. (0.00000) RY ( 8) C 14 s( 1.30%)p 5.18( 6.75%)d70.55( 91.95%) 209. (0.00000) RY ( 9) C 14 s( 0.54%)p 8.54( 4.62%)d99.99( 94.84%) 210. (0.00000) RY (10) C 14 s( 0.67%)p 5.68( 3.82%)d99.99( 95.50%) 211. (0.00458) RY ( 1) C 15 s( 0.18%)p99.99( 92.58%)d40.20( 7.24%) 0.0000 -0.0127 0.0367 0.0172 0.0331 0.9551 0.0034 0.1034 0.0013 0.0420 -0.0593 -0.0224 0.0649 -0.2486 0.0481 212. (0.00227) RY ( 2) C 15 s( 0.00%)p 1.00( 99.16%)d 0.01( 0.84%) 0.0000 -0.0001 0.0044 0.0014 -0.0048 0.1152 0.0387 -0.9332 0.0135 -0.3253 -0.0839 -0.0293 -0.0073 0.0203 -0.0024 213. (0.00064) RY ( 3) C 15 s( 0.00%)p 1.00( 4.05%)d23.71( 95.95%) 0.0000 0.0000 0.0024 0.0007 0.0000 -0.0018 0.0029 -0.0662 -0.0082 0.1897 -0.0164 0.0629 -0.7649 -0.3054 -0.5264 214. (0.00050) RY ( 4) C 15 s( 0.00%)p 1.00( 89.07%)d 0.12( 10.93%) 0.0000 0.0000 0.0004 0.0002 0.0000 -0.0058 -0.0029 -0.3114 0.0085 0.8909 0.0922 -0.2646 0.1389 0.0547 0.0922 215. (0.00013) RY ( 5) C 15 s( 79.47%)p 0.00( 0.25%)d 0.26( 20.28%) 0.0000 0.0048 0.8710 0.1897 -0.0165 -0.0181 -0.0137 0.0393 -0.0049 0.0133 -0.3752 -0.1313 -0.1084 0.1723 0.0578 216. (0.00011) RY ( 6) C 15 s( 18.44%)p 0.04( 0.70%)d 4.39( 80.86%) 0.0000 0.0023 0.4203 0.0877 -0.0114 0.0020 0.0220 -0.0750 0.0076 -0.0272 0.8317 0.2910 0.0338 -0.1662 0.0578 217. (0.00003) RY ( 7) C 15 s( 99.94%)p 0.00( 0.01%)d 0.00( 0.05%) 218. (0.00000) RY ( 8) C 15 s( 0.48%)p15.31( 7.28%)d99.99( 92.24%) 219. (0.00000) RY ( 9) C 15 s( 0.00%)p 1.00( 6.92%)d13.45( 93.08%) 220. (0.00000) RY (10) C 15 s( 1.55%)p 0.09( 0.14%)d63.31( 98.31%) 221. (0.00470) RY ( 1) C 16 s( 0.06%)p99.99( 93.03%)d99.99( 6.91%) 0.0000 -0.0129 0.0171 0.0135 0.0220 0.5398 -0.0247 -0.7547 -0.0085 -0.2611 0.2373 0.0828 -0.0352 0.0667 0.0147 222. (0.00252) RY ( 2) C 16 s( 0.18%)p99.99( 99.00%)d 4.61( 0.82%) 0.0000 -0.0006 0.0423 0.0009 -0.0335 0.8205 -0.0238 0.5282 -0.0085 0.1900 -0.0079 -0.0020 -0.0299 0.0851 -0.0057 223. (0.00060) RY ( 3) C 16 s( 0.00%)p 1.00( 1.95%)d50.40( 98.05%) 0.0000 0.0000 -0.0001 0.0014 0.0001 0.0009 0.0036 0.0453 -0.0102 -0.1315 -0.2681 0.7534 0.4543 0.1776 0.3210 224. (0.00046) RY ( 4) C 16 s( 0.00%)p 1.00( 91.09%)d 0.10( 8.91%) 0.0000 0.0000 0.0016 0.0015 0.0000 0.0055 0.0020 0.3155 -0.0057 -0.9007 -0.0145 0.0468 -0.2303 -0.0930 -0.1582 225. (0.00016) RY ( 5) C 16 s( 92.93%)p 0.00( 0.08%)d 0.08( 6.99%) 0.0000 0.0046 0.9534 0.1427 -0.0165 -0.0130 0.0122 -0.0137 0.0041 -0.0027 -0.0193 -0.0088 0.0344 -0.2447 0.0917 226. (0.00011) RY ( 6) C 16 s( 5.22%)p 0.19( 0.97%)d17.97( 93.81%) 0.0000 0.0016 0.2278 0.0182 0.0188 -0.0763 0.0186 -0.0529 0.0066 -0.0190 -0.2850 -0.0945 -0.3086 0.8656 -0.0587 227. (0.00003) RY ( 7) C 16 s( 99.43%)p 0.00( 0.01%)d 0.01( 0.56%) 228. (0.00000) RY ( 8) C 16 s( 0.78%)p 8.18( 6.38%)d99.99( 92.84%) 229. (0.00000) RY ( 9) C 16 s( 0.00%)p 1.00( 7.01%)d13.27( 92.99%) 230. (0.00000) RY (10) C 16 s( 1.45%)p 0.45( 0.66%)d67.40( 97.89%) 231. (0.00471) RY ( 1) C 17 s( 0.01%)p99.99( 93.48%)d99.99( 6.50%) 0.0000 0.0094 -0.0001 -0.0075 0.0138 0.4817 0.0253 0.7906 0.0090 0.2772 0.1715 0.0596 0.0694 -0.1650 -0.0035 232. (0.00213) RY ( 2) C 17 s( 0.11%)p99.99( 97.49%)d21.44( 2.39%) 0.0000 -0.0128 0.0249 0.0182 -0.0267 0.8588 0.0114 -0.4606 0.0039 -0.1559 -0.1162 -0.0411 0.0246 -0.0892 0.0140 233. (0.00067) RY ( 3) C 17 s( 0.00%)p 1.00( 12.43%)d 7.05( 87.57%) 0.0000 0.0000 0.0012 0.0000 0.0001 -0.0015 0.0029 -0.1158 -0.0083 0.3328 0.2766 -0.7960 0.3212 0.1308 0.2129 234. (0.00049) RY ( 4) C 17 s( 0.00%)p 1.00( 82.37%)d 0.21( 17.63%) 0.0000 -0.0001 0.0036 0.0038 0.0002 0.0039 0.0015 0.2978 -0.0039 -0.8573 0.1382 -0.3901 -0.0539 -0.0211 -0.0415 235. (0.00016) RY ( 5) C 17 s( 93.73%)p 0.00( 0.41%)d 0.06( 5.86%) 0.0000 0.0057 0.9441 0.2144 0.0170 -0.0589 0.0111 0.0123 0.0037 0.0077 -0.0828 -0.0279 0.0089 -0.2011 0.1022 236. (0.00008) RY ( 6) C 17 s( 4.48%)p 0.55( 2.45%)d20.77( 93.07%) 237. (0.00003) RY ( 7) C 17 s( 82.55%)p 0.02( 1.33%)d 0.20( 16.12%) 238. (0.00001) RY ( 8) C 17 s( 16.90%)p 0.29( 4.90%)d 4.63( 78.20%) 239. (0.00001) RY ( 9) C 17 s( 0.83%)p 6.29( 5.24%)d99.99( 93.93%) 240. (0.00000) RY (10) C 17 s( 1.45%)p 0.04( 0.06%)d68.01( 98.50%) 241. (0.00099) RY ( 1) H 18 s(100.00%) -0.0023 1.0000 242. (0.00069) RY ( 1) H 19 s(100.00%) -0.0016 1.0000 243. (0.00067) RY ( 1) H 20 s(100.00%) -0.0016 1.0000 244. (0.00069) RY ( 1) H 21 s(100.00%) -0.0016 1.0000 245. (0.00124) RY ( 1) H 22 s(100.00%) -0.0030 1.0000 246. (0.00309) RY ( 1) H 23 s(100.00%) -0.0092 1.0000 247. (0.00112) RY ( 1) H 24 s(100.00%) -0.0022 1.0000 248. (0.00086) RY ( 1) H 25 s(100.00%) -0.0019 1.0000 249. (0.00073) RY ( 1) H 26 s(100.00%) -0.0007 1.0000 250. (0.00068) RY ( 1) H 27 s(100.00%) -0.0004 1.0000 251. (0.00079) RY ( 1) H 28 s(100.00%) -0.0012 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 16. LP ( 1) N 10 -- -- 75.5 73.4 -- -- -- -- 21. BD ( 1) C 2- C 3 108.0 64.6 108.6 66.1 1.5 72.6 243.8 1.0 22. BD ( 1) C 2- C 7 68.8 310.8 69.0 309.1 1.6 111.7 131.9 1.1 23. BD ( 2) C 2- C 7 68.8 310.8 22.4 101.3 88.5 24.8 104.5 88.7 24. BD ( 1) C 3- C 4 86.9 8.9 87.7 10.2 1.5 93.9 187.5 1.7 25. BD ( 2) C 3- C 4 86.9 8.9 22.4 103.6 88.9 157.1 284.4 89.3 27. BD ( 1) C 4- C 5 70.0 310.2 69.6 311.3 1.1 109.9 127.8 2.2 29. BD ( 1) C 5- C 6 71.4 245.0 72.5 248.4 3.5 110.1 63.0 2.4 30. BD ( 2) C 5- C 6 71.4 245.0 20.6 106.7 87.1 26.0 101.1 87.2 31. BD ( 1) C 5- N 10 88.1 11.0 -- -- -- 91.6 189.9 1.2 32. BD ( 1) C 6- C 7 92.6 188.1 92.0 189.4 1.4 86.6 6.9 1.5 35. BD ( 1) N 10- C 11 103.4 311.3 96.1 313.0 7.5 69.4 131.4 7.2 36. BD ( 2) N 10- C 11 103.4 311.3 169.3 73.9 82.5 155.1 102.4 81.5 37. BD ( 1) C 11- C 12 87.2 7.1 87.2 8.4 1.3 -- -- -- 38. BD ( 1) C 11- H 23 107.9 250.7 107.3 248.9 1.9 -- -- -- 39. BD ( 1) C 12- C 13 72.2 65.3 72.0 66.7 1.4 -- -- -- 40. BD ( 1) C 12- C 17 105.1 308.6 105.4 307.2 1.4 -- -- -- 41. BD ( 2) C 12- C 17 105.1 308.6 19.8 270.3 89.4 18.7 268.2 89.3 42. BD ( 1) C 13- C 14 87.6 6.1 87.1 7.6 1.6 91.9 184.6 1.6 43. BD ( 2) C 13- C 14 87.6 6.1 19.5 271.5 89.3 161.1 91.0 89.4 45. BD ( 1) C 14- C 15 105.1 308.3 104.8 310.0 1.7 74.5 126.6 1.7 47. BD ( 1) C 15- C 16 107.8 245.5 108.0 247.3 1.7 72.5 63.7 1.8 48. BD ( 2) C 15- C 16 107.8 245.5 161.3 90.7 89.3 160.0 89.2 89.3 50. BD ( 1) C 16- C 17 92.5 186.1 93.0 187.8 1.8 88.1 4.4 1.8 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 16. LP ( 1) N 10 63. BD*( 1) C 4- C 5 1.05 1.01 0.029 16. LP ( 1) N 10 65. BD*( 1) C 5- C 6 6.93 1.00 0.074 16. LP ( 1) N 10 66. BD*( 2) C 5- C 6 7.35 0.44 0.051 16. LP ( 1) N 10 73. BD*( 1) C 11- C 12 4.49 0.91 0.057 16. LP ( 1) N 10 74. BD*( 1) C 11- H 23 14.69 0.87 0.101 16. LP ( 1) N 10 80. BD*( 1) C 13- H 22 0.62 0.94 0.021 16. LP ( 1) N 10 129. RY ( 1) C 5 2.55 1.64 0.058 16. LP ( 1) N 10 131. RY ( 3) C 5 0.61 1.66 0.028 16. LP ( 1) N 10 167. RY ( 7) N 10 0.56 2.66 0.034 16. LP ( 1) N 10 171. RY ( 1) C 11 4.04 1.45 0.068 16. LP ( 1) N 10 172. RY ( 2) C 11 1.01 1.76 0.038 17. BD ( 1) C 1- C 2 54. BD*( 1) C 1- H 26 0.55 1.13 0.022 17. BD ( 1) C 1- C 2 55. BD*( 1) C 1- H 27 0.52 1.13 0.022 17. BD ( 1) C 1- C 2 56. BD*( 1) C 1- H 28 0.59 1.13 0.023 17. BD ( 1) C 1- C 2 57. BD*( 1) C 2- C 3 1.47 1.25 0.038 17. BD ( 1) C 1- C 2 58. BD*( 1) C 2- C 7 1.54 1.26 0.039 17. BD ( 1) C 1- C 2 60. BD*( 1) C 3- C 4 2.19 1.27 0.047 17. BD ( 1) C 1- C 2 68. BD*( 1) C 6- C 7 2.24 1.26 0.047 17. BD ( 1) C 1- C 2 109. RY ( 1) C 3 1.20 1.92 0.043 17. BD ( 1) C 1- C 2 149. RY ( 1) C 7 1.12 1.91 0.041 18. BD ( 1) C 1- H 26 58. BD*( 1) C 2- C 7 2.68 1.19 0.050 18. BD ( 1) C 1- H 26 59. BD*( 2) C 2- C 7 2.59 0.62 0.036 18. BD ( 1) C 1- H 26 101. RY ( 3) C 2 0.54 1.40 0.024 19. BD ( 1) C 1- H 27 57. BD*( 1) C 2- C 3 3.70 1.19 0.059 19. BD ( 1) C 1- H 27 100. RY ( 2) C 2 0.58 1.56 0.027 20. BD ( 1) C 1- H 28 58. BD*( 1) C 2- C 7 0.77 1.19 0.027 20. BD ( 1) C 1- H 28 59. BD*( 2) C 2- C 7 5.56 0.61 0.052 20. BD ( 1) C 1- H 28 101. RY ( 3) C 2 1.12 1.39 0.035 21. BD ( 1) C 2- C 3 53. BD*( 1) C 1- C 2 1.34 1.14 0.035 21. BD ( 1) C 2- C 3 55. BD*( 1) C 1- H 27 0.74 1.18 0.026 21. BD ( 1) C 2- C 3 58. BD*( 1) C 2- C 7 2.50 1.31 0.051 21. BD ( 1) C 2- C 3 60. BD*( 1) C 3- C 4 2.16 1.32 0.048 21. BD ( 1) C 2- C 3 62. BD*( 1) C 3- H 25 1.26 1.21 0.035 21. BD ( 1) C 2- C 3 64. BD*( 1) C 4- H 24 2.12 1.22 0.045 21. BD ( 1) C 2- C 3 70. BD*( 1) C 7- H 8 2.31 1.20 0.047 21. BD ( 1) C 2- C 3 89. RY ( 1) C 1 0.99 1.45 0.034 21. BD ( 1) C 2- C 3 119. RY ( 1) C 4 0.68 1.93 0.032 21. BD ( 1) C 2- C 3 120. RY ( 2) C 4 1.71 1.46 0.045 21. BD ( 1) C 2- C 3 149. RY ( 1) C 7 0.77 1.96 0.035 22. BD ( 1) C 2- C 7 53. BD*( 1) C 1- C 2 1.40 1.14 0.036 22. BD ( 1) C 2- C 7 54. BD*( 1) C 1- H 26 0.55 1.18 0.023 22. BD ( 1) C 2- C 7 57. BD*( 1) C 2- C 3 2.54 1.30 0.051 22. BD ( 1) C 2- C 7 62. BD*( 1) C 3- H 25 2.23 1.21 0.046 22. BD ( 1) C 2- C 7 68. BD*( 1) C 6- C 7 2.21 1.31 0.048 22. BD ( 1) C 2- C 7 69. BD*( 1) C 6- H 9 2.08 1.20 0.045 22. BD ( 1) C 2- C 7 70. BD*( 1) C 7- H 8 1.33 1.21 0.036 22. BD ( 1) C 2- C 7 89. RY ( 1) C 1 0.81 1.46 0.031 22. BD ( 1) C 2- C 7 109. RY ( 1) C 3 0.81 1.97 0.036 22. BD ( 1) C 2- C 7 139. RY ( 1) C 6 1.31 1.95 0.045 22. BD ( 1) C 2- C 7 140. RY ( 2) C 6 0.77 1.50 0.030 23. BD ( 2) C 2- C 7 54. BD*( 1) C 1- H 26 2.06 0.80 0.036 23. BD ( 2) C 2- C 7 56. BD*( 1) C 1- H 28 3.71 0.80 0.049 23. BD ( 2) C 2- C 7 61. BD*( 2) C 3- C 4 27.84 0.36 0.089 23. BD ( 2) C 2- C 7 66. BD*( 2) C 5- C 6 29.63 0.35 0.091 23. BD ( 2) C 2- C 7 90. RY ( 2) C 1 0.62 1.74 0.029 23. BD ( 2) C 2- C 7 111. RY ( 3) C 3 0.85 2.18 0.038 23. BD ( 2) C 2- C 7 112. RY ( 4) C 3 0.89 1.13 0.028 23. BD ( 2) C 2- C 7 141. RY ( 3) C 6 1.11 1.91 0.041 24. BD ( 1) C 3- C 4 53. BD*( 1) C 1- C 2 2.98 1.15 0.052 24. BD ( 1) C 3- C 4 57. BD*( 1) C 2- C 3 2.33 1.30 0.049 24. BD ( 1) C 3- C 4 62. BD*( 1) C 3- H 25 1.26 1.21 0.035 24. BD ( 1) C 3- C 4 63. BD*( 1) C 4- C 5 2.03 1.30 0.046 24. BD ( 1) C 3- C 4 64. BD*( 1) C 4- H 24 1.41 1.22 0.037 24. BD ( 1) C 3- C 4 67. BD*( 1) C 5- N 10 3.26 1.17 0.055 24. BD ( 1) C 3- C 4 99. RY ( 1) C 2 1.18 2.01 0.044 24. BD ( 1) C 3- C 4 100. RY ( 2) C 2 1.26 1.68 0.041 24. BD ( 1) C 3- C 4 129. RY ( 1) C 5 0.71 1.93 0.033 24. BD ( 1) C 3- C 4 130. RY ( 2) C 5 1.47 1.69 0.045 25. BD ( 2) C 3- C 4 59. BD*( 2) C 2- C 7 28.42 0.36 0.091 25. BD ( 2) C 3- C 4 66. BD*( 2) C 5- C 6 28.68 0.35 0.090 25. BD ( 2) C 3- C 4 101. RY ( 3) C 2 0.60 1.14 0.023 25. BD ( 2) C 3- C 4 121. RY ( 3) C 4 0.54 1.40 0.025 25. BD ( 2) C 3- C 4 134. RY ( 6) C 5 1.02 2.06 0.041 26. BD ( 1) C 3- H 25 57. BD*( 1) C 2- C 3 0.69 1.19 0.026 26. BD ( 1) C 3- H 25 58. BD*( 1) C 2- C 7 3.88 1.20 0.061 26. BD ( 1) C 3- H 25 60. BD*( 1) C 3- C 4 0.68 1.21 0.026 26. BD ( 1) C 3- H 25 63. BD*( 1) C 4- C 5 3.63 1.19 0.059 26. BD ( 1) C 3- H 25 99. RY ( 1) C 2 1.20 1.91 0.043 26. BD ( 1) C 3- H 25 119. RY ( 1) C 4 0.84 1.83 0.035 27. BD ( 1) C 4- C 5 60. BD*( 1) C 3- C 4 1.87 1.32 0.044 27. BD ( 1) C 4- C 5 62. BD*( 1) C 3- H 25 2.20 1.21 0.046 27. BD ( 1) C 4- C 5 64. BD*( 1) C 4- H 24 1.24 1.22 0.035 27. BD ( 1) C 4- C 5 65. BD*( 1) C 5- C 6 2.64 1.30 0.052 27. BD ( 1) C 4- C 5 67. BD*( 1) C 5- N 10 0.92 1.17 0.029 27. BD ( 1) C 4- C 5 69. BD*( 1) C 6- H 9 2.19 1.21 0.046 27. BD ( 1) C 4- C 5 71. BD*( 1) N 10- C 11 1.75 1.36 0.044 27. BD ( 1) C 4- C 5 109. RY ( 1) C 3 1.06 1.97 0.041 27. BD ( 1) C 4- C 5 110. RY ( 2) C 3 1.19 1.47 0.037 27. BD ( 1) C 4- C 5 139. RY ( 1) C 6 0.62 1.95 0.031 27. BD ( 1) C 4- C 5 140. RY ( 2) C 6 0.55 1.50 0.026 27. BD ( 1) C 4- C 5 161. RY ( 1) N 10 0.77 1.66 0.032 27. BD ( 1) C 4- C 5 162. RY ( 2) N 10 0.64 1.83 0.031 28. BD ( 1) C 4- H 24 57. BD*( 1) C 2- C 3 3.64 1.19 0.059 28. BD ( 1) C 4- H 24 60. BD*( 1) C 3- C 4 0.74 1.21 0.027 28. BD ( 1) C 4- H 24 63. BD*( 1) C 4- C 5 0.62 1.19 0.024 28. BD ( 1) C 4- H 24 65. BD*( 1) C 5- C 6 4.13 1.18 0.062 28. BD ( 1) C 4- H 24 67. BD*( 1) C 5- N 10 1.04 1.06 0.030 28. BD ( 1) C 4- H 24 109. RY ( 1) C 3 0.87 1.86 0.036 28. BD ( 1) C 4- H 24 129. RY ( 1) C 5 0.78 1.81 0.034 29. BD ( 1) C 5- C 6 63. BD*( 1) C 4- C 5 2.84 1.30 0.054 29. BD ( 1) C 5- C 6 64. BD*( 1) C 4- H 24 1.92 1.23 0.043 29. BD ( 1) C 5- C 6 67. BD*( 1) C 5- N 10 0.82 1.18 0.028 29. BD ( 1) C 5- C 6 68. BD*( 1) C 6- C 7 2.16 1.32 0.048 29. BD ( 1) C 5- C 6 69. BD*( 1) C 6- H 9 1.22 1.21 0.034 29. BD ( 1) C 5- C 6 70. BD*( 1) C 7- H 8 2.08 1.22 0.045 29. BD ( 1) C 5- C 6 72. BD*( 2) N 10- C 11 0.77 0.75 0.021 29. BD ( 1) C 5- C 6 119. RY ( 1) C 4 0.95 1.94 0.038 29. BD ( 1) C 5- C 6 149. RY ( 1) C 7 1.18 1.97 0.043 29. BD ( 1) C 5- C 6 150. RY ( 2) C 7 1.09 1.47 0.036 29. BD ( 1) C 5- C 6 162. RY ( 2) N 10 0.70 1.84 0.032 30. BD ( 2) C 5- C 6 59. BD*( 2) C 2- C 7 28.74 0.36 0.091 30. BD ( 2) C 5- C 6 61. BD*( 2) C 3- C 4 26.72 0.36 0.088 30. BD ( 2) C 5- C 6 72. BD*( 2) N 10- C 11 10.23 0.37 0.055 30. BD ( 2) C 5- C 6 121. RY ( 3) C 4 2.01 1.40 0.047 30. BD ( 2) C 5- C 6 152. RY ( 4) C 7 1.89 1.03 0.039 30. BD ( 2) C 5- C 6 163. RY ( 3) N 10 1.02 1.51 0.035 31. BD ( 1) C 5- N 10 60. BD*( 1) C 3- C 4 1.55 1.40 0.042 31. BD ( 1) C 5- N 10 63. BD*( 1) C 4- C 5 0.96 1.38 0.032 31. BD ( 1) C 5- N 10 65. BD*( 1) C 5- C 6 1.01 1.37 0.033 31. BD ( 1) C 5- N 10 68. BD*( 1) C 6- C 7 1.28 1.39 0.038 31. BD ( 1) C 5- N 10 71. BD*( 1) N 10- C 11 0.81 1.44 0.031 31. BD ( 1) C 5- N 10 73. BD*( 1) C 11- C 12 4.15 1.28 0.065 31. BD ( 1) C 5- N 10 119. RY ( 1) C 4 1.21 2.01 0.044 31. BD ( 1) C 5- N 10 172. RY ( 2) C 11 1.79 2.13 0.055 32. BD ( 1) C 6- C 7 53. BD*( 1) C 1- C 2 3.04 1.15 0.053 32. BD ( 1) C 6- C 7 58. BD*( 1) C 2- C 7 2.36 1.31 0.050 32. BD ( 1) C 6- C 7 65. BD*( 1) C 5- C 6 2.33 1.29 0.049 32. BD ( 1) C 6- C 7 67. BD*( 1) C 5- N 10 3.83 1.17 0.060 32. BD ( 1) C 6- C 7 69. BD*( 1) C 6- H 9 1.42 1.21 0.037 32. BD ( 1) C 6- C 7 70. BD*( 1) C 7- H 8 1.23 1.21 0.034 32. BD ( 1) C 6- C 7 99. RY ( 1) C 2 1.29 2.01 0.046 32. BD ( 1) C 6- C 7 100. RY ( 2) C 2 1.24 1.68 0.041 32. BD ( 1) C 6- C 7 129. RY ( 1) C 5 1.03 1.93 0.040 32. BD ( 1) C 6- C 7 130. RY ( 2) C 5 0.72 1.69 0.031 33. BD ( 1) C 6- H 9 58. BD*( 1) C 2- C 7 3.54 1.21 0.058 33. BD ( 1) C 6- H 9 63. BD*( 1) C 4- C 5 3.97 1.19 0.061 33. BD ( 1) C 6- H 9 65. BD*( 1) C 5- C 6 0.67 1.19 0.025 33. BD ( 1) C 6- H 9 67. BD*( 1) C 5- N 10 0.79 1.07 0.026 33. BD ( 1) C 6- H 9 68. BD*( 1) C 6- C 7 0.74 1.21 0.027 33. BD ( 1) C 6- H 9 129. RY ( 1) C 5 0.99 1.82 0.038 33. BD ( 1) C 6- H 9 149. RY ( 1) C 7 1.03 1.86 0.039 34. BD ( 1) C 7- H 8 57. BD*( 1) C 2- C 3 3.89 1.20 0.061 34. BD ( 1) C 7- H 8 58. BD*( 1) C 2- C 7 0.74 1.20 0.027 34. BD ( 1) C 7- H 8 65. BD*( 1) C 5- C 6 3.64 1.19 0.059 34. BD ( 1) C 7- H 8 68. BD*( 1) C 6- C 7 0.65 1.21 0.025 34. BD ( 1) C 7- H 8 99. RY ( 1) C 2 1.25 1.91 0.044 34. BD ( 1) C 7- H 8 139. RY ( 1) C 6 1.01 1.84 0.039 35. BD ( 1) N 10- C 11 63. BD*( 1) C 4- C 5 1.91 1.47 0.047 35. BD ( 1) N 10- C 11 67. BD*( 1) C 5- N 10 1.15 1.35 0.035 35. BD ( 1) N 10- C 11 73. BD*( 1) C 11- C 12 1.28 1.37 0.038 35. BD ( 1) N 10- C 11 74. BD*( 1) C 11- H 23 0.72 1.33 0.028 35. BD ( 1) N 10- C 11 76. BD*( 1) C 12- C 17 1.30 1.47 0.039 35. BD ( 1) N 10- C 11 130. RY ( 2) C 5 2.92 1.87 0.066 35. BD ( 1) N 10- C 11 181. RY ( 1) C 12 1.50 2.08 0.050 35. BD ( 1) N 10- C 11 182. RY ( 2) C 12 0.84 2.16 0.038 36. BD ( 2) N 10- C 11 63. BD*( 1) C 4- C 5 1.47 1.02 0.035 36. BD ( 2) N 10- C 11 65. BD*( 1) C 5- C 6 1.51 1.02 0.035 36. BD ( 2) N 10- C 11 66. BD*( 2) C 5- C 6 13.14 0.46 0.069 36. BD ( 2) N 10- C 11 77. BD*( 2) C 12- C 17 10.52 0.45 0.061 36. BD ( 2) N 10- C 11 132. RY ( 4) C 5 0.99 2.12 0.041 36. BD ( 2) N 10- C 11 183. RY ( 3) C 12 1.00 1.32 0.033 37. BD ( 1) C 11- C 12 67. BD*( 1) C 5- N 10 3.73 1.16 0.059 37. BD ( 1) C 11- C 12 71. BD*( 1) N 10- C 11 1.13 1.35 0.035 37. BD ( 1) C 11- C 12 75. BD*( 1) C 12- C 13 1.83 1.28 0.043 37. BD ( 1) C 11- C 12 76. BD*( 1) C 12- C 17 1.52 1.28 0.039 37. BD ( 1) C 11- C 12 78. BD*( 1) C 13- C 14 1.82 1.30 0.043 37. BD ( 1) C 11- C 12 86. BD*( 1) C 16- C 17 2.06 1.29 0.046 37. BD ( 1) C 11- C 12 161. RY ( 1) N 10 1.47 1.64 0.044 37. BD ( 1) C 11- C 12 191. RY ( 1) C 13 1.33 1.92 0.045 37. BD ( 1) C 11- C 12 231. RY ( 1) C 17 1.47 1.95 0.048 38. BD ( 1) C 11- H 23 75. BD*( 1) C 12- C 13 3.61 1.21 0.059 38. BD ( 1) C 11- H 23 161. RY ( 1) N 10 1.09 1.58 0.037 38. BD ( 1) C 11- H 23 162. RY ( 2) N 10 0.68 1.75 0.031 38. BD ( 1) C 11- H 23 181. RY ( 1) C 12 1.49 1.82 0.046 39. BD ( 1) C 12- C 13 73. BD*( 1) C 11- C 12 1.86 1.20 0.042 39. BD ( 1) C 12- C 13 74. BD*( 1) C 11- H 23 1.17 1.16 0.033 39. BD ( 1) C 12- C 13 76. BD*( 1) C 12- C 17 2.99 1.30 0.056 39. BD ( 1) C 12- C 13 78. BD*( 1) C 13- C 14 1.89 1.31 0.045 39. BD ( 1) C 12- C 13 80. BD*( 1) C 13- H 22 1.27 1.23 0.035 39. BD ( 1) C 12- C 13 82. BD*( 1) C 14- H 21 2.19 1.22 0.046 39. BD ( 1) C 12- C 13 88. BD*( 1) C 17- H 18 2.15 1.20 0.045 39. BD ( 1) C 12- C 13 171. RY ( 1) C 11 0.59 1.74 0.029 39. BD ( 1) C 12- C 13 201. RY ( 1) C 14 1.12 1.96 0.042 39. BD ( 1) C 12- C 13 202. RY ( 2) C 14 1.06 1.41 0.035 39. BD ( 1) C 12- C 13 231. RY ( 1) C 17 0.68 1.96 0.033 40. BD ( 1) C 12- C 17 71. BD*( 1) N 10- C 11 1.38 1.37 0.039 40. BD ( 1) C 12- C 17 73. BD*( 1) C 11- C 12 1.61 1.21 0.039 40. BD ( 1) C 12- C 17 75. BD*( 1) C 12- C 13 2.98 1.30 0.056 40. BD ( 1) C 12- C 17 80. BD*( 1) C 13- H 22 1.92 1.23 0.043 40. BD ( 1) C 12- C 17 86. BD*( 1) C 16- C 17 2.00 1.31 0.046 40. BD ( 1) C 12- C 17 87. BD*( 1) C 16- H 19 2.10 1.22 0.045 40. BD ( 1) C 12- C 17 88. BD*( 1) C 17- H 18 1.22 1.21 0.034 40. BD ( 1) C 12- C 17 171. RY ( 1) C 11 0.73 1.75 0.032 40. BD ( 1) C 12- C 17 172. RY ( 2) C 11 0.52 2.06 0.029 40. BD ( 1) C 12- C 17 191. RY ( 1) C 13 0.90 1.94 0.037 40. BD ( 1) C 12- C 17 221. RY ( 1) C 16 1.20 1.96 0.043 40. BD ( 1) C 12- C 17 222. RY ( 2) C 16 0.99 1.41 0.033 41. BD ( 2) C 12- C 17 72. BD*( 2) N 10- C 11 21.43 0.38 0.080 41. BD ( 2) C 12- C 17 79. BD*( 2) C 13- C 14 27.29 0.36 0.089 41. BD ( 2) C 12- C 17 84. BD*( 2) C 15- C 16 27.68 0.36 0.089 41. BD ( 2) C 12- C 17 174. RY ( 4) C 11 0.69 1.98 0.033 41. BD ( 2) C 12- C 17 193. RY ( 3) C 13 1.35 1.86 0.045 41. BD ( 2) C 12- C 17 223. RY ( 3) C 16 0.63 2.25 0.034 41. BD ( 2) C 12- C 17 224. RY ( 4) C 16 1.39 1.04 0.034 41. BD ( 2) C 12- C 17 234. RY ( 4) C 17 0.50 1.16 0.022 42. BD ( 1) C 13- C 14 73. BD*( 1) C 11- C 12 3.11 1.21 0.055 42. BD ( 1) C 13- C 14 75. BD*( 1) C 12- C 13 2.11 1.30 0.047 42. BD ( 1) C 13- C 14 80. BD*( 1) C 13- H 22 1.37 1.23 0.037 42. BD ( 1) C 13- C 14 81. BD*( 1) C 14- C 15 1.89 1.30 0.044 42. BD ( 1) C 13- C 14 82. BD*( 1) C 14- H 21 1.22 1.22 0.034 42. BD ( 1) C 13- C 14 85. BD*( 1) C 15- H 20 2.13 1.22 0.046 42. BD ( 1) C 13- C 14 181. RY ( 1) C 12 2.32 1.91 0.059 42. BD ( 1) C 13- C 14 211. RY ( 1) C 15 0.98 1.96 0.039 42. BD ( 1) C 13- C 14 212. RY ( 2) C 15 0.93 1.41 0.032 43. BD ( 2) C 13- C 14 77. BD*( 2) C 12- C 17 28.33 0.35 0.089 43. BD ( 2) C 13- C 14 84. BD*( 2) C 15- C 16 29.97 0.35 0.092 43. BD ( 2) C 13- C 14 186. RY ( 6) C 12 0.57 2.05 0.031 43. BD ( 2) C 13- C 14 214. RY ( 4) C 15 2.17 1.07 0.043 44. BD ( 1) C 13- H 22 75. BD*( 1) C 12- C 13 0.76 1.19 0.027 44. BD ( 1) C 13- H 22 76. BD*( 1) C 12- C 17 4.21 1.19 0.063 44. BD ( 1) C 13- H 22 78. BD*( 1) C 13- C 14 0.68 1.21 0.026 44. BD ( 1) C 13- H 22 81. BD*( 1) C 14- C 15 3.56 1.19 0.058 44. BD ( 1) C 13- H 22 182. RY ( 2) C 12 0.82 1.88 0.035 44. BD ( 1) C 13- H 22 201. RY ( 1) C 14 0.99 1.85 0.038 45. BD ( 1) C 14- C 15 78. BD*( 1) C 13- C 14 1.89 1.32 0.045 45. BD ( 1) C 14- C 15 80. BD*( 1) C 13- H 22 2.23 1.23 0.047 45. BD ( 1) C 14- C 15 82. BD*( 1) C 14- H 21 1.16 1.22 0.034 45. BD ( 1) C 14- C 15 83. BD*( 1) C 15- C 16 1.79 1.31 0.043 45. BD ( 1) C 14- C 15 85. BD*( 1) C 15- H 20 1.15 1.22 0.033 45. BD ( 1) C 14- C 15 87. BD*( 1) C 16- H 19 2.24 1.22 0.047 45. BD ( 1) C 14- C 15 191. RY ( 1) C 13 0.62 1.94 0.031 45. BD ( 1) C 14- C 15 192. RY ( 2) C 13 1.54 1.51 0.043 45. BD ( 1) C 14- C 15 221. RY ( 1) C 16 0.95 1.96 0.038 45. BD ( 1) C 14- C 15 222. RY ( 2) C 16 1.06 1.41 0.035 46. BD ( 1) C 14- H 21 75. BD*( 1) C 12- C 13 3.65 1.20 0.059 46. BD ( 1) C 14- H 21 78. BD*( 1) C 13- C 14 0.66 1.21 0.025 46. BD ( 1) C 14- H 21 81. BD*( 1) C 14- C 15 0.56 1.20 0.023 46. BD ( 1) C 14- H 21 83. BD*( 1) C 15- C 16 3.49 1.20 0.058 46. BD ( 1) C 14- H 21 191. RY ( 1) C 13 0.77 1.84 0.034 46. BD ( 1) C 14- H 21 211. RY ( 1) C 15 0.97 1.86 0.038 47. BD ( 1) C 15- C 16 81. BD*( 1) C 14- C 15 1.80 1.30 0.043 47. BD ( 1) C 15- C 16 82. BD*( 1) C 14- H 21 2.13 1.22 0.046 47. BD ( 1) C 15- C 16 85. BD*( 1) C 15- H 20 1.18 1.22 0.034 47. BD ( 1) C 15- C 16 86. BD*( 1) C 16- C 17 1.94 1.31 0.045 47. BD ( 1) C 15- C 16 87. BD*( 1) C 16- H 19 1.23 1.22 0.035 47. BD ( 1) C 15- C 16 88. BD*( 1) C 17- H 18 2.31 1.21 0.047 47. BD ( 1) C 15- C 16 201. RY ( 1) C 14 1.05 1.97 0.041 47. BD ( 1) C 15- C 16 202. RY ( 2) C 14 0.95 1.42 0.033 47. BD ( 1) C 15- C 16 231. RY ( 1) C 17 0.88 1.97 0.037 47. BD ( 1) C 15- C 16 232. RY ( 2) C 17 1.14 1.48 0.037 48. BD ( 2) C 15- C 16 77. BD*( 2) C 12- C 17 30.22 0.36 0.093 48. BD ( 2) C 15- C 16 79. BD*( 2) C 13- C 14 26.37 0.37 0.088 48. BD ( 2) C 15- C 16 203. RY ( 3) C 14 0.61 2.26 0.033 48. BD ( 2) C 15- C 16 204. RY ( 4) C 14 1.34 1.05 0.034 48. BD ( 2) C 15- C 16 234. RY ( 4) C 17 2.30 1.16 0.046 49. BD ( 1) C 15- H 20 78. BD*( 1) C 13- C 14 3.45 1.22 0.058 49. BD ( 1) C 15- H 20 81. BD*( 1) C 14- C 15 0.56 1.20 0.023 49. BD ( 1) C 15- H 20 83. BD*( 1) C 15- C 16 0.58 1.20 0.024 49. BD ( 1) C 15- H 20 86. BD*( 1) C 16- C 17 3.53 1.20 0.058 49. BD ( 1) C 15- H 20 201. RY ( 1) C 14 0.99 1.86 0.038 49. BD ( 1) C 15- H 20 221. RY ( 1) C 16 0.97 1.85 0.038 50. BD ( 1) C 16- C 17 73. BD*( 1) C 11- C 12 3.00 1.21 0.054 50. BD ( 1) C 16- C 17 76. BD*( 1) C 12- C 17 2.23 1.31 0.048 50. BD ( 1) C 16- C 17 83. BD*( 1) C 15- C 16 1.91 1.31 0.045 50. BD ( 1) C 16- C 17 85. BD*( 1) C 15- H 20 2.18 1.22 0.046 50. BD ( 1) C 16- C 17 87. BD*( 1) C 16- H 19 1.21 1.22 0.034 50. BD ( 1) C 16- C 17 88. BD*( 1) C 17- H 18 1.30 1.21 0.035 50. BD ( 1) C 16- C 17 182. RY ( 2) C 12 2.47 2.00 0.063 50. BD ( 1) C 16- C 17 211. RY ( 1) C 15 1.01 1.97 0.040 50. BD ( 1) C 16- C 17 212. RY ( 2) C 15 0.93 1.41 0.032 51. BD ( 1) C 16- H 19 76. BD*( 1) C 12- C 17 3.58 1.20 0.058 51. BD ( 1) C 16- H 19 81. BD*( 1) C 14- C 15 3.48 1.20 0.058 51. BD ( 1) C 16- H 19 83. BD*( 1) C 15- C 16 0.62 1.20 0.024 51. BD ( 1) C 16- H 19 86. BD*( 1) C 16- C 17 0.61 1.20 0.024 51. BD ( 1) C 16- H 19 211. RY ( 1) C 15 1.00 1.86 0.038 51. BD ( 1) C 16- H 19 231. RY ( 1) C 17 0.87 1.86 0.036 52. BD ( 1) C 17- H 18 75. BD*( 1) C 12- C 13 4.10 1.20 0.063 52. BD ( 1) C 17- H 18 76. BD*( 1) C 12- C 17 0.68 1.20 0.026 52. BD ( 1) C 17- H 18 83. BD*( 1) C 15- C 16 3.37 1.20 0.057 52. BD ( 1) C 17- H 18 86. BD*( 1) C 16- C 17 0.63 1.21 0.025 52. BD ( 1) C 17- H 18 182. RY ( 2) C 12 1.02 1.89 0.039 52. BD ( 1) C 17- H 18 221. RY ( 1) C 16 1.06 1.85 0.040 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C14H13N) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.54022 2. CR ( 1) C 2 2.00000 -10.55325 3. CR ( 1) C 3 2.00000 -10.54449 4. CR ( 1) C 4 2.00000 -10.54317 5. CR ( 1) C 5 2.00000 -10.57568 6. CR ( 1) C 6 2.00000 -10.54699 7. CR ( 1) C 7 2.00000 -10.54583 8. CR ( 1) N 10 2.00000 -14.75908 9. CR ( 1) C 11 2.00000 -10.59600 10. CR ( 1) C 12 2.00000 -10.55894 11. CR ( 1) C 13 2.00000 -10.55124 12. CR ( 1) C 14 2.00000 -10.55308 13. CR ( 1) C 15 2.00000 -10.55630 14. CR ( 1) C 16 2.00000 -10.55474 15. CR ( 1) C 17 2.00000 -10.55780 16. LP ( 1) N 10 1.89806 -0.36511 74(v),66(v),65(v),73(v) 171(v),129(v),63(v),172(v) 80(r),131(v),167(g) 17. BD ( 1) C 1- C 2 1.98407 -0.60301 68(v),60(v),58(g),57(g) 109(v),149(v),56(g),54(g) 55(g) 18. BD ( 1) C 1- H 26 1.98646 -0.53574 58(v),59(v),101(v) 19. BD ( 1) C 1- H 27 1.99041 -0.53702 57(v),100(v) 20. BD ( 1) C 1- H 28 1.98028 -0.53347 59(v),101(v),58(v) 21. BD ( 1) C 2- C 3 1.97623 -0.64990 58(g),70(v),60(g),64(v) 120(v),53(g),62(g),89(v) 149(v),55(v),119(v) 22. BD ( 1) C 2- C 7 1.97660 -0.65258 57(g),62(v),68(g),69(v) 53(g),70(g),139(v),89(v) 109(v),140(v),54(v) 23. BD ( 2) C 2- C 7 1.65706 -0.27737 66(v),61(v),56(v),54(v) 141(v),112(v),111(v),90(v) 24. BD ( 1) C 3- C 4 1.97837 -0.65476 67(v),53(v),57(g),63(g) 130(v),64(g),100(v),62(g) 99(v),129(v) 25. BD ( 2) C 3- C 4 1.68720 -0.28163 66(v),59(v),134(v),101(v) 121(g) 26. BD ( 1) C 3- H 25 1.98253 -0.54648 58(v),63(v),99(v),119(v) 57(g),60(g) 27. BD ( 1) C 4- C 5 1.97409 -0.65583 65(g),62(v),69(v),60(g) 71(v),64(g),110(v),109(v) 67(g),161(v),162(v),139(v) 140(v) 28. BD ( 1) C 4- H 24 1.98142 -0.54412 65(v),57(v),67(v),109(v) 129(v),60(g),63(g) 29. BD ( 1) C 5- C 6 1.97620 -0.66094 63(g),68(g),70(v),64(v) 69(g),149(v),150(v),119(v) 67(g),72(v),162(v) 30. BD ( 2) C 5- C 6 1.64977 -0.28266 59(v),61(v),72(v),121(v) 152(v),163(v) 31. BD ( 1) C 5- N 10 1.97980 -0.73348 73(v),172(v),60(v),68(v) 119(v),65(g),63(g),71(g) 32. BD ( 1) C 6- C 7 1.97746 -0.65472 67(v),53(v),58(g),65(g) 69(g),99(v),100(v),70(g) 129(v),130(v) 33. BD ( 1) C 6- H 9 1.98088 -0.55177 63(v),58(v),149(v),129(v) 67(v),68(g),65(g) 34. BD ( 1) C 7- H 8 1.98242 -0.54763 57(v),65(v),99(v),139(v) 58(g),68(g) 35. BD ( 1) N 10- C 11 1.98745 -0.82903 130(v),63(v),181(v),76(v) 73(g),67(g),182(v),74(g) 36. BD ( 2) N 10- C 11 1.92297 -0.38264 66(v),77(v),65(v),63(v) 183(v),132(v) 37. BD ( 1) C 11- C 12 1.97645 -0.64250 67(v),86(v),75(g),78(v) 76(g),161(v),231(v),191(v) 71(g) 38. BD ( 1) C 11- H 23 1.98785 -0.57335 75(v),181(v),161(v),162(v) 39. BD ( 1) C 12- C 13 1.97445 -0.65589 76(g),82(v),88(v),78(g) 73(g),80(g),74(v),201(v) 202(v),231(v),171(v) 40. BD ( 1) C 12- C 17 1.97664 -0.66279 75(g),87(v),86(g),80(v) 73(g),71(v),88(g),221(v) 222(v),191(v),171(v),172(v) 41. BD ( 2) C 12- C 17 1.64421 -0.28678 84(v),79(v),72(v),224(v) 193(v),174(v),223(v),234(g) 42. BD ( 1) C 13- C 14 1.98073 -0.66235 73(v),181(v),85(v),75(g) 81(g),80(g),82(g),211(v) 212(v) 43. BD ( 2) C 13- C 14 1.66393 -0.28605 84(v),77(v),214(v),186(v) 44. BD ( 1) C 13- H 22 1.98167 -0.54653 76(v),81(v),201(v),182(v) 75(g),78(g) 45. BD ( 1) C 14- C 15 1.98157 -0.66150 87(v),80(v),78(g),83(g) 192(v),82(g),85(g),222(v) 221(v),191(v) 46. BD ( 1) C 14- H 21 1.98341 -0.55508 75(v),83(v),211(v),191(v) 78(g),81(g) 47. BD ( 1) C 15- C 16 1.98131 -0.66411 88(v),82(v),86(g),81(g) 87(g),85(g),232(v),201(v) 202(v),231(v) 48. BD ( 2) C 15- C 16 1.66149 -0.28863 77(v),79(v),234(v),204(v) 203(v) 49. BD ( 1) C 15- H 20 1.98371 -0.55813 86(v),78(v),201(v),221(v) 83(g),81(g) 50. BD ( 1) C 16- C 17 1.98060 -0.66423 73(v),182(v),76(g),85(v) 83(g),88(g),87(g),211(v) 212(v) 51. BD ( 1) C 16- H 19 1.98349 -0.55797 76(v),81(v),211(v),231(v) 83(g),86(g) 52. BD ( 1) C 17- H 18 1.98269 -0.55946 75(v),83(v),221(v),182(v) 76(g),86(g) ------ non-Lewis ---------------------------------- 53. BD*( 1) C 1- C 2 0.01471 0.49105 54. BD*( 1) C 1- H 26 0.00608 0.52706 55. BD*( 1) C 1- H 27 0.00445 0.52874 56. BD*( 1) C 1- H 28 0.00897 0.52496 57. BD*( 1) C 2- C 3 0.02231 0.64836 58. BD*( 1) C 2- C 7 0.02175 0.65535 59. BD*( 2) C 2- C 7 0.34421 0.08129 60. BD*( 1) C 3- C 4 0.01221 0.66629 61. BD*( 2) C 3- C 4 0.31300 0.08134 62. BD*( 1) C 3- H 25 0.01261 0.55610 63. BD*( 1) C 4- C 5 0.02364 0.64229 64. BD*( 1) C 4- H 24 0.01197 0.56515 65. BD*( 1) C 5- C 6 0.02956 0.63947 66. BD*( 2) C 5- C 6 0.37982 0.07258 67. BD*( 1) C 5- N 10 0.02378 0.51894 68. BD*( 1) C 6- C 7 0.01321 0.65814 69. BD*( 1) C 6- H 9 0.01263 0.55219 70. BD*( 1) C 7- H 8 0.01294 0.55466 71. BD*( 1) N 10- C 11 0.00813 0.70468 72. BD*( 2) N 10- C 11 0.11745 0.08981 73. BD*( 1) C 11- C 12 0.03248 0.54525 74. BD*( 1) C 11- H 23 0.03813 0.50313 75. BD*( 1) C 12- C 13 0.02293 0.64059 76. BD*( 1) C 12- C 17 0.02019 0.64176 77. BD*( 2) C 12- C 17 0.36798 0.06798 78. BD*( 1) C 13- C 14 0.01343 0.65878 79. BD*( 2) C 13- C 14 0.29041 0.07639 80. BD*( 1) C 13- H 22 0.01385 0.57040 81. BD*( 1) C 14- C 15 0.01524 0.64000 82. BD*( 1) C 14- H 21 0.01215 0.55988 83. BD*( 1) C 15- C 16 0.01486 0.64493 84. BD*( 2) C 15- C 16 0.32289 0.06841 85. BD*( 1) C 15- H 20 0.01182 0.55767 86. BD*( 1) C 16- C 17 0.01361 0.64660 87. BD*( 1) C 16- H 19 0.01193 0.55716 88. BD*( 1) C 17- H 18 0.01323 0.54570 89. RY ( 1) C 1 0.00272 0.80354 90. RY ( 2) C 1 0.00063 1.46429 91. RY ( 3) C 1 0.00023 0.77476 92. RY ( 4) C 1 0.00003 1.74180 93. RY ( 5) C 1 0.00001 1.96809 94. RY ( 6) C 1 0.00001 2.10648 95. RY ( 7) C 1 0.00001 2.15607 96. RY ( 8) C 1 0.00000 2.10807 97. RY ( 9) C 1 0.00000 2.92091 98. RY (10) C 1 0.00000 2.11042 99. RY ( 1) C 2 0.00437 1.35900 100. RY ( 2) C 2 0.00310 1.02453 101. RY ( 3) C 2 0.00184 0.85934 102. RY ( 4) C 2 0.00063 1.98553 103. RY ( 5) C 2 0.00024 2.34720 104. RY ( 6) C 2 0.00016 1.58489 105. RY ( 7) C 2 0.00014 1.80662 106. RY ( 8) C 2 0.00005 3.86386 107. RY ( 9) C 2 0.00001 2.33573 108. RY (10) C 2 0.00000 2.38244 109. RY ( 1) C 3 0.00462 1.31522 110. RY ( 2) C 3 0.00228 0.81549 111. RY ( 3) C 3 0.00065 1.90050 112. RY ( 4) C 3 0.00042 0.85214 113. RY ( 5) C 3 0.00017 1.27041 114. RY ( 6) C 3 0.00008 2.23728 115. RY ( 7) C 3 0.00003 4.07465 116. RY ( 8) C 3 0.00001 2.27194 117. RY ( 9) C 3 0.00000 2.22391 118. RY (10) C 3 0.00000 2.06839 119. RY ( 1) C 4 0.00490 1.28119 120. RY ( 2) C 4 0.00294 0.80707 121. RY ( 3) C 4 0.00066 1.11905 122. RY ( 4) C 4 0.00057 1.58561 123. RY ( 5) C 4 0.00031 1.20154 124. RY ( 6) C 4 0.00009 2.33042 125. RY ( 7) C 4 0.00004 4.16611 126. RY ( 8) C 4 0.00002 1.85590 127. RY ( 9) C 4 0.00001 2.30491 128. RY (10) C 4 0.00000 2.41118 129. RY ( 1) C 5 0.00649 1.27036 130. RY ( 2) C 5 0.00521 1.04006 131. RY ( 3) C 5 0.00188 1.29981 132. RY ( 4) C 5 0.00121 1.74136 133. RY ( 5) C 5 0.00072 1.92269 134. RY ( 6) C 5 0.00056 1.77507 135. RY ( 7) C 5 0.00018 1.84380 136. RY ( 8) C 5 0.00007 3.17911 137. RY ( 9) C 5 0.00004 3.28680 138. RY (10) C 5 0.00000 2.39069 139. RY ( 1) C 6 0.00392 1.29364 140. RY ( 2) C 6 0.00254 0.84610 141. RY ( 3) C 6 0.00068 1.62948 142. RY ( 4) C 6 0.00058 1.09192 143. RY ( 5) C 6 0.00038 1.19776 144. RY ( 6) C 6 0.00007 2.42640 145. RY ( 7) C 6 0.00003 4.00286 146. RY ( 8) C 6 0.00002 2.26597 147. RY ( 9) C 6 0.00001 1.95237 148. RY (10) C 6 0.00000 2.38287 149. RY ( 1) C 7 0.00472 1.30695 150. RY ( 2) C 7 0.00235 0.80421 151. RY ( 3) C 7 0.00065 1.99259 152. RY ( 4) C 7 0.00051 0.74530 153. RY ( 5) C 7 0.00021 1.29009 154. RY ( 6) C 7 0.00007 2.21106 155. RY ( 7) C 7 0.00003 4.04716 156. RY ( 8) C 7 0.00001 2.29556 157. RY ( 9) C 7 0.00000 1.99136 158. RY (10) C 7 0.00000 2.31985 159. RY ( 1) H 8 0.00089 0.63726 160. RY ( 1) H 9 0.00101 0.65699 161. RY ( 1) N 10 0.00535 1.00208 162. RY ( 2) N 10 0.00243 1.17626 163. RY ( 3) N 10 0.00092 1.22737 164. RY ( 4) N 10 0.00030 1.93249 165. RY ( 5) N 10 0.00013 1.88395 166. RY ( 6) N 10 0.00005 2.26705 167. RY ( 7) N 10 0.00002 2.29780 168. RY ( 8) N 10 0.00001 2.47942 169. RY ( 9) N 10 0.00000 3.08253 170. RY (10) N 10 0.00000 2.65144 171. RY ( 1) C 11 0.00603 1.08883 172. RY ( 2) C 11 0.00447 1.39652 173. RY ( 3) C 11 0.00145 0.99509 174. RY ( 4) C 11 0.00096 1.69090 175. RY ( 5) C 11 0.00055 1.44197 176. RY ( 6) C 11 0.00013 2.03300 177. RY ( 7) C 11 0.00006 2.67299 178. RY ( 8) C 11 0.00002 3.07831 179. RY ( 9) C 11 0.00001 2.11359 180. RY (10) C 11 0.00000 2.26656 181. RY ( 1) C 12 0.00614 1.24631 182. RY ( 2) C 12 0.00467 1.33323 183. RY ( 3) C 12 0.00089 0.93789 184. RY ( 4) C 12 0.00067 1.96212 185. RY ( 5) C 12 0.00046 1.20336 186. RY ( 6) C 12 0.00023 1.76551 187. RY ( 7) C 12 0.00012 2.85781 188. RY ( 8) C 12 0.00008 3.07518 189. RY ( 9) C 12 0.00002 3.12015 190. RY (10) C 12 0.00000 2.33705 191. RY ( 1) C 13 0.00483 1.28199 192. RY ( 2) C 13 0.00295 0.84920 193. RY ( 3) C 13 0.00062 1.57652 194. RY ( 4) C 13 0.00041 1.13197 195. RY ( 5) C 13 0.00017 1.26093 196. RY ( 6) C 13 0.00008 2.28165 197. RY ( 7) C 13 0.00003 3.43476 198. RY ( 8) C 13 0.00002 3.03998 199. RY ( 9) C 13 0.00001 1.82385 200. RY (10) C 13 0.00000 2.36753 201. RY ( 1) C 14 0.00466 1.30377 202. RY ( 2) C 14 0.00245 0.75716 203. RY ( 3) C 14 0.00061 1.96845 204. RY ( 4) C 14 0.00039 0.76253 205. RY ( 5) C 14 0.00018 1.13018 206. RY ( 6) C 14 0.00012 2.38892 207. RY ( 7) C 14 0.00003 4.19047 208. RY ( 8) C 14 0.00000 2.18380 209. RY ( 9) C 14 0.00000 2.04886 210. RY (10) C 14 0.00000 2.11573 211. RY ( 1) C 15 0.00458 1.30143 212. RY ( 2) C 15 0.00227 0.74814 213. RY ( 3) C 15 0.00064 1.92837 214. RY ( 4) C 15 0.00050 0.78325 215. RY ( 5) C 15 0.00013 1.31450 216. RY ( 6) C 15 0.00011 2.14103 217. RY ( 7) C 15 0.00003 4.23390 218. RY ( 8) C 15 0.00000 2.19513 219. RY ( 9) C 15 0.00000 1.78756 220. RY (10) C 15 0.00000 2.35486 221. RY ( 1) C 16 0.00470 1.29541 222. RY ( 2) C 16 0.00252 0.74939 223. RY ( 3) C 16 0.00060 1.95945 224. RY ( 4) C 16 0.00046 0.75391 225. RY ( 5) C 16 0.00016 1.20003 226. RY ( 6) C 16 0.00011 2.32809 227. RY ( 7) C 16 0.00003 4.16771 228. RY ( 8) C 16 0.00000 2.18307 229. RY ( 9) C 16 0.00000 1.78782 230. RY (10) C 16 0.00000 2.38585 231. RY ( 1) C 17 0.00471 1.30691 232. RY ( 2) C 17 0.00213 0.82048 233. RY ( 3) C 17 0.00067 1.81633 234. RY ( 4) C 17 0.00049 0.87508 235. RY ( 5) C 17 0.00016 1.14787 236. RY ( 6) C 17 0.00008 2.33647 237. RY ( 7) C 17 0.00003 3.82573 238. RY ( 8) C 17 0.00001 2.63175 239. RY ( 9) C 17 0.00001 1.84727 240. RY (10) C 17 0.00000 2.33286 241. RY ( 1) H 18 0.00099 0.63215 242. RY ( 1) H 19 0.00069 0.61775 243. RY ( 1) H 20 0.00067 0.61873 244. RY ( 1) H 21 0.00069 0.62130 245. RY ( 1) H 22 0.00124 0.66705 246. RY ( 1) H 23 0.00309 0.69838 247. RY ( 1) H 24 0.00112 0.63177 248. RY ( 1) H 25 0.00086 0.63430 249. RY ( 1) H 26 0.00073 0.71443 250. RY ( 1) H 27 0.00068 0.71859 251. RY ( 1) H 28 0.00079 0.70950 ------------------------------- Total Lewis 101.23391 ( 97.3403%) Valence non-Lewis 2.60858 ( 2.5082%) Rydberg non-Lewis 0.15751 ( 0.1514%) ------------------------------- Total unit 1 104.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 10 1 END BOND S 1 2 S 1 26 S 1 27 S 1 28 S 2 3 D 2 7 D 3 4 S 3 25 S 4 5 S 4 24 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 D 10 11 S 11 12 S 11 23 S 12 13 D 12 17 D 13 14 S 13 22 S 14 15 S 14 21 D 15 16 S 15 20 S 16 17 S 16 19 S 17 18 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 5691911 words of 99797922 available TOPSTR: too many structures; consider setting NRTRES > 300 and/or NRTCHG < 1 Maximum scratch memory used by NBO was 5691911 words (43.43 MB) Maximum scratch memory used by G09NBO was 350470 words (2.67 MB) Read Unf file /scratch/webmo-13362/200923/Gau-14605.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title trans n-benzylidene-p-toluidine NAtoms= 28 NBasis= 251 NBsUse= 251 ICharg= 0 Multip= 1 NE= 104 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Recovered energy= -595.802156344 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-15\SP\RM062X\6-31G(d)\C14H13N1\ZDANOVSKAIA\22-Jan-2 018\0\\#N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectiv ity\\trans n-benzylidene-p-toluidine\\0,1\C\C,1,1.50738912\C,2,1.39916 5914,1,120.7062329\C,3,1.387023183,2,121.2120646,1,178.0405597,0\C,4,1 .399055844,3,120.3529229,2,1.71871166,0\C,5,1.398375199,4,118.8665724, 3,-2.30234743,0\C,6,1.391264511,5,120.2096638,4,1.43474491,0\H,7,1.087 372113,6,119.3480611,5,-179.4304782,0\H,6,1.08637849,5,119.6035738,4,- 176.5623409,0\N,5,1.40890995,4,117.9735388,3,179.6935812,0\C,10,1.2735 70766,5,118.8351245,4,-141.8172012,0\C,11,1.471471974,10,122.3517813,5 ,-177.6654427,0\C,12,1.39990357,11,121.0792597,10,1.266191,0\C,13,1.38 7626612,12,120.0021409,11,-179.8951005,0\C,14,1.396227815,13,120.22139 66,12,-0.09549681,0\C,15,1.391776666,14,120.0306494,13,0.04171493,0\C, 16,1.391612877,15,119.8000557,14,0.02241563,0\H,17,1.087647669,16,120. 1190503,15,179.858773,0\H,16,1.085490592,15,120.2255476,14,179.9790438 ,0\H,15,1.085830274,14,119.9700889,13,-179.9298723,0\H,14,1.085767238, 13,119.8421042,12,-179.954115,0\H,13,1.085313588,12,118.5513602,11,0.0 8856929,0\H,11,1.100430443,10,121.7430924,5,3.11583815,0\H,4,1.0854944 49,3,121.1851269,2,-179.3442538,0\H,3,1.087501856,2,119.2587158,7,-179 .6279883,0\H,1,1.094164068,2,111.2062468,3,42.5809165,0\H,1,1.09329612 4,2,111.2658059,3,163.1390466,0\H,1,1.095782438,2,111.1119147,3,-76.94 365546,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-595.8021563\RMSD=9.16 3e-09\Dipole=-0.374819,-0.3075458,0.0443549\Quadrupole=-0.7171818,-6.7 172135,7.4343954,2.7439411,-1.1693195,-0.6472979\PG=C01 [X(C14H13N1)]\ \@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 5 minutes 30.2 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 13:26:32 2018.