Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4836. 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: EM64W-G09RevD.01 13-Apr-2013 16-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Influence of func tional groups\JLS_N(CH3)3(CH2CN)_MO.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ---------------------------- N(CH3)3(CH2CN) optimistation ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.58614 -0.88696 -1.2374 H 0.65678 -0.25041 -2.11994 H 1.41769 -1.5909 -1.21589 H -0.36227 -1.42349 -1.23364 C 1.97485 0.73923 0.00018 H 2.02711 1.35984 -0.89481 H 2.02677 1.36 0.89508 H 2.79146 0.01773 0.0004 C -0.4683 1.00179 -0.00023 H -0.35389 1.62889 0.88831 H -0.35388 1.62851 -0.88904 C 0.58572 -0.88682 1.23747 H 1.41723 -1.59081 1.21629 H 0.65613 -0.25018 2.11996 H -0.36272 -1.4233 1.23347 N 0.66687 -0.01846 0. C -1.77678 0.35435 -0.00008 N -2.80546 -0.18088 0.00002 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586137 -0.886961 -1.237400 2 1 0 0.656782 -0.250405 -2.119940 3 1 0 1.417692 -1.590898 -1.215894 4 1 0 -0.362266 -1.423494 -1.233639 5 6 0 1.974847 0.739228 0.000180 6 1 0 2.027105 1.359841 -0.894808 7 1 0 2.026767 1.359997 0.895079 8 1 0 2.791460 0.017733 0.000397 9 6 0 -0.468298 1.001789 -0.000229 10 1 0 -0.353885 1.628885 0.888311 11 1 0 -0.353880 1.628506 -0.889036 12 6 0 0.585715 -0.886823 1.237467 13 1 0 1.417233 -1.590814 1.216286 14 1 0 0.656133 -0.250178 2.119962 15 1 0 -0.362721 -1.423297 1.233473 16 7 0 0.666868 -0.018460 0.000001 17 6 0 -1.776776 0.354350 -0.000078 18 7 0 -2.805462 -0.180881 0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090445 0.000000 3 H 1.089713 1.786954 0.000000 4 H 1.089656 1.788890 1.787901 0.000000 5 C 2.470751 2.685438 2.686772 3.414934 0.000000 6 H 2.691074 2.443691 3.030073 3.683864 1.090365 7 H 3.416387 3.682471 3.678989 4.241078 1.090364 8 H 2.685901 3.020692 2.440143 3.680485 1.089684 9 C 2.491947 2.706838 3.428823 2.722965 2.457213 10 H 3.425167 3.688191 4.234757 3.717494 2.646367 11 H 2.707871 2.463101 3.689155 3.071404 2.646600 12 C 2.474867 3.417932 2.684565 2.700564 2.470751 13 H 2.684531 3.674967 2.432180 3.032614 2.686809 14 H 3.417934 4.239902 3.674974 3.696004 2.685406 15 H 2.700593 3.696003 3.032715 2.467112 3.414930 16 N 1.513926 2.132616 2.124782 2.134269 1.511589 17 C 2.941968 3.283557 3.932788 2.585196 3.771314 18 N 3.678683 4.060321 4.615369 3.005864 4.868055 6 7 8 9 10 6 H 0.000000 7 H 1.789887 0.000000 8 H 1.785185 1.785185 0.000000 9 C 2.674978 2.674928 3.405053 0.000000 10 H 2.986806 2.395799 3.643816 1.093546 0.000000 11 H 2.396102 2.987079 3.644015 1.093546 1.777347 12 C 3.416387 2.691108 2.685866 2.491925 2.708052 13 H 3.678998 3.030180 2.440145 3.428808 3.689294 14 H 3.682467 2.443694 3.020588 2.706839 2.463327 15 H 4.241074 3.683869 3.680476 2.722905 3.071649 16 N 2.133223 2.133221 2.124900 1.526273 2.131848 17 C 4.034980 4.034795 4.580621 1.459895 2.106726 18 N 5.150558 5.150327 5.600445 2.619359 3.174041 11 12 13 14 15 11 H 0.000000 12 C 3.425162 0.000000 13 H 4.234766 1.089713 0.000000 14 H 3.688312 1.090446 1.786955 0.000000 15 H 3.717341 1.089656 1.787902 1.788892 0.000000 16 N 2.131856 1.513923 2.124781 2.132614 2.134262 17 C 2.106740 2.941665 3.932543 3.283149 2.584807 18 N 3.174045 3.678274 4.615015 4.059752 3.005325 16 17 18 16 N 0.000000 17 C 2.471919 0.000000 18 N 3.476127 1.159598 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586137 -0.886961 -1.237400 2 1 0 0.656782 -0.250405 -2.119940 3 1 0 1.417692 -1.590898 -1.215894 4 1 0 -0.362266 -1.423494 -1.233639 5 6 0 1.974847 0.739228 0.000180 6 1 0 2.027105 1.359841 -0.894808 7 1 0 2.026767 1.359997 0.895079 8 1 0 2.791460 0.017733 0.000397 9 6 0 -0.468298 1.001789 -0.000229 10 1 0 -0.353885 1.628885 0.888311 11 1 0 -0.353880 1.628506 -0.889036 12 6 0 0.585715 -0.886823 1.237467 13 1 0 1.417233 -1.590814 1.216286 14 1 0 0.656133 -0.250178 2.119962 15 1 0 -0.362721 -1.423297 1.233473 16 7 0 0.666868 -0.018460 0.000001 17 6 0 -1.776776 0.354350 -0.000078 18 7 0 -2.805462 -0.180881 0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766420 1.7564953 1.7397647 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9095678067 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393770320 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0099 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21471 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83534 -0.74402 -0.72369 Alpha occ. eigenvalues -- -0.71782 -0.66918 -0.65223 -0.61722 -0.60854 Alpha occ. eigenvalues -- -0.60037 -0.59334 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50048 Alpha virt. eigenvalues -- -0.18181 -0.14118 -0.12381 -0.08298 -0.07809 Alpha virt. eigenvalues -- -0.07107 -0.06114 -0.04149 -0.03691 -0.03558 Alpha virt. eigenvalues -- -0.02098 -0.02022 -0.01672 0.00412 0.01293 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03898 0.17189 0.27894 Alpha virt. eigenvalues -- 0.27956 0.28842 0.29388 0.34992 0.36062 Alpha virt. eigenvalues -- 0.39370 0.41894 0.44265 0.47139 0.49040 Alpha virt. eigenvalues -- 0.52000 0.52642 0.54753 0.57856 0.58817 Alpha virt. eigenvalues -- 0.60938 0.61922 0.63652 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68194 0.68247 0.69544 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77623 0.77827 0.80149 Alpha virt. eigenvalues -- 0.81862 0.82386 0.99766 1.02748 1.09796 Alpha virt. eigenvalues -- 1.24654 1.25284 1.26100 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30688 1.34490 1.37105 1.45168 1.52358 Alpha virt. eigenvalues -- 1.55031 1.60009 1.60936 1.61380 1.63367 Alpha virt. eigenvalues -- 1.65753 1.66704 1.68693 1.68962 1.76404 Alpha virt. eigenvalues -- 1.77188 1.81553 1.82007 1.82653 1.83826 Alpha virt. eigenvalues -- 1.86022 1.86807 1.89078 1.89093 1.90518 Alpha virt. eigenvalues -- 1.90878 1.92031 1.94662 1.97169 2.07533 Alpha virt. eigenvalues -- 2.10271 2.11242 2.16833 2.20410 2.21351 Alpha virt. eigenvalues -- 2.31455 2.38773 2.40795 2.43292 2.43654 Alpha virt. eigenvalues -- 2.45538 2.46560 2.47905 2.49435 2.53358 Alpha virt. eigenvalues -- 2.61615 2.65559 2.67046 2.67456 2.71159 Alpha virt. eigenvalues -- 2.71236 2.73178 2.76835 2.80025 2.94406 Alpha virt. eigenvalues -- 2.99816 3.03132 3.03355 3.15007 3.19424 Alpha virt. eigenvalues -- 3.20226 3.21975 3.22348 3.23272 3.29899 Alpha virt. eigenvalues -- 3.31099 3.90481 3.97325 4.09729 4.30694 Alpha virt. eigenvalues -- 4.32287 4.33554 4.54453 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 1 1 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.82321 2 2S -0.00002 -0.00002 -0.00046 -0.00045 0.04157 3 2PX 0.00002 0.00000 0.00008 -0.00012 0.00006 4 2PY 0.00015 0.00000 -0.00014 -0.00009 0.00042 5 2PZ 0.00021 0.00000 0.00000 -0.00001 0.00068 6 3S -0.00024 0.00011 0.00171 0.00150 -0.01385 7 3PX -0.00001 -0.00004 -0.00091 0.00125 -0.00002 8 3PY -0.00003 0.00003 0.00119 0.00095 -0.00019 9 3PZ -0.00008 0.00002 0.00020 0.00015 -0.00152 10 4XX 0.00001 -0.00001 -0.00014 -0.00009 -0.00724 11 4YY 0.00010 -0.00001 -0.00007 -0.00006 -0.00726 12 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 -0.00740 13 4XY 0.00001 0.00000 -0.00009 0.00008 0.00000 14 4XZ 0.00001 0.00000 -0.00004 0.00006 0.00000 15 4YZ 0.00014 0.00000 0.00006 0.00005 -0.00006 16 2 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00008 17 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00172 18 3PX 0.00000 0.00000 0.00006 -0.00008 0.00002 19 3PY -0.00002 0.00000 -0.00006 -0.00004 0.00013 20 3PZ -0.00005 0.00000 -0.00002 -0.00002 -0.00009 21 3 H 1S -0.00002 0.00000 0.00004 -0.00014 0.00003 22 2S -0.00003 0.00001 0.00063 -0.00039 0.00231 23 3PX 0.00001 0.00000 -0.00003 -0.00007 0.00011 24 3PY -0.00004 0.00000 0.00001 -0.00006 -0.00009 25 3PZ -0.00004 0.00000 0.00000 0.00000 0.00009 26 4 H 1S -0.00002 0.00000 -0.00014 0.00003 0.00002 27 2S -0.00001 -0.00004 -0.00035 0.00076 0.00236 28 3PX -0.00002 -0.00001 0.00007 0.00003 -0.00011 29 3PY -0.00003 0.00000 -0.00009 0.00001 -0.00006 30 3PZ -0.00004 0.00000 -0.00001 -0.00001 0.00009 31 5 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00022 32 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00010 33 2PX -0.00024 0.00000 0.00007 -0.00083 0.00000 34 2PY -0.00014 0.00000 -0.00002 -0.00041 0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00015 36 3S -0.00008 -0.00002 0.00035 -0.01614 0.00042 37 3PX -0.00001 0.00000 -0.00008 0.00153 -0.00007 38 3PY 0.00004 0.00001 0.00051 0.00048 -0.00023 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00156 40 4XX 0.00022 0.00000 0.00001 -0.00892 -0.00003 41 4YY 0.00007 0.00000 -0.00002 -0.00881 -0.00002 42 4ZZ 0.00001 0.00000 -0.00006 -0.00877 -0.00003 43 4XY 0.00013 0.00000 -0.00008 -0.00009 0.00002 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00009 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00011 46 6 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00015 47 2S -0.00004 0.00000 -0.00039 0.00250 -0.00068 48 3PX 0.00004 0.00000 0.00003 -0.00007 0.00000 49 3PY 0.00003 0.00000 -0.00002 0.00008 0.00006 50 3PZ -0.00001 0.00000 -0.00002 -0.00016 0.00004 51 7 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00013 52 2S -0.00004 0.00000 -0.00039 0.00250 0.00072 53 3PX 0.00004 0.00000 0.00003 -0.00007 0.00000 54 3PY 0.00003 0.00000 -0.00002 0.00008 -0.00004 55 3PZ 0.00001 0.00000 0.00002 0.00016 0.00002 56 8 H 1S -0.00002 0.00000 0.00003 -0.00006 -0.00004 57 2S -0.00003 0.00001 0.00016 0.00227 -0.00011 58 3PX 0.00006 0.00000 -0.00001 0.00008 0.00001 59 3PY 0.00002 0.00000 -0.00003 -0.00017 0.00001 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 61 9 C 1S -0.00002 0.00004 0.99318 0.00003 0.00001 62 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00011 63 2PX 0.00019 -0.00022 0.00009 -0.00013 0.00000 64 2PY -0.00016 -0.00012 -0.00079 -0.00004 0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00020 66 3S 0.00040 -0.00145 -0.02388 -0.00166 0.00049 67 3PX -0.00013 0.00027 0.00240 0.00319 -0.00004 68 3PY -0.00017 0.00017 0.00321 0.00120 -0.00025 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00189 70 4XX 0.00016 0.00045 -0.00874 0.00002 -0.00003 71 4YY 0.00012 0.00016 -0.00864 -0.00008 -0.00002 72 4ZZ -0.00001 0.00006 -0.00849 -0.00006 -0.00003 73 4XY -0.00015 0.00022 0.00008 -0.00006 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00008 76 10 H 1S -0.00003 0.00004 0.00017 -0.00008 0.00017 77 2S -0.00003 0.00008 0.00255 -0.00040 0.00083 78 3PX -0.00003 0.00000 -0.00001 -0.00012 -0.00001 79 3PY 0.00005 0.00000 -0.00001 -0.00003 -0.00006 80 3PZ 0.00001 0.00000 0.00019 0.00003 0.00001 81 11 H 1S -0.00003 0.00004 0.00017 -0.00008 -0.00020 82 2S -0.00003 0.00008 0.00255 -0.00040 -0.00081 83 3PX -0.00003 0.00000 -0.00001 -0.00012 0.00001 84 3PY 0.00005 0.00000 -0.00001 -0.00003 0.00008 85 3PZ -0.00001 0.00000 -0.00019 -0.00003 0.00003 86 12 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.55542 87 2S -0.00002 -0.00002 -0.00046 -0.00045 -0.02822 88 2PX 0.00002 0.00000 0.00008 -0.00012 -0.00004 89 2PY 0.00015 0.00000 -0.00014 -0.00009 -0.00025 90 2PZ -0.00021 0.00000 0.00000 0.00001 0.00051 91 3S -0.00024 0.00011 0.00171 0.00149 0.01003 92 3PX -0.00001 -0.00004 -0.00091 0.00125 -0.00002 93 3PY -0.00003 0.00003 0.00119 0.00095 -0.00021 94 3PZ 0.00008 -0.00002 -0.00020 -0.00015 -0.00158 95 4XX 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0.00000 0.00000 0.00001 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 18 N 1S 0.00229 0.00300 0.00095 0.00000 -0.00065 147 2S -0.03206 -0.02823 -0.00944 0.00000 0.00441 148 2PX 0.03206 -0.00261 0.00317 0.00000 -0.00589 149 2PY 0.00709 0.00297 0.03046 0.00000 0.00087 150 2PZ 0.00000 0.00000 0.00000 0.04901 0.00000 151 3S -0.09114 -0.03884 -0.01220 0.00000 0.00781 152 3PX 0.04473 0.01744 0.00369 0.00000 -0.00372 153 3PY 0.01114 0.00295 0.05200 0.00000 0.00055 154 3PZ 0.00000 0.00000 0.00000 0.07436 0.00000 155 4XX 0.00622 -0.00463 0.00189 0.00000 -0.00058 156 4YY 0.00040 0.00406 -0.00120 0.00000 0.00014 157 4ZZ -0.00080 0.00309 0.00067 0.00000 0.00002 158 4XY 0.00062 -0.00002 0.00138 0.00000 -0.00007 159 4XZ 0.00000 0.00000 0.00000 0.00236 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00060 0.00000 141 142 143 144 145 141 4YY 0.00131 142 4ZZ 0.00029 0.00122 143 4XY 0.00000 0.00000 0.00110 144 4XZ 0.00000 0.00000 0.00000 0.00109 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00044 146 18 N 1S 0.00003 0.00001 -0.00056 0.00000 0.00000 147 2S -0.00065 -0.00100 0.00314 0.00000 0.00000 148 2PX -0.00110 -0.00137 0.00064 0.00000 0.00000 149 2PY 0.00024 -0.00034 0.00029 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00409 0.00135 151 3S -0.00097 -0.00358 0.00176 0.00000 0.00000 152 3PX -0.00089 -0.00238 0.00004 0.00000 0.00000 153 3PY -0.00121 -0.00063 0.00068 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00196 0.00065 155 4XX 0.00001 -0.00011 0.00002 0.00000 0.00000 156 4YY -0.00006 0.00004 0.00002 0.00000 0.00000 157 4ZZ 0.00004 0.00011 -0.00006 0.00000 0.00000 158 4XY 0.00003 -0.00010 0.00002 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00035 0.00017 160 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00001 146 147 148 149 150 146 18 N 1S 2.07751 147 2S -0.03303 0.44734 148 2PX 0.00000 0.00000 0.56215 149 2PY 0.00000 0.00000 0.00000 0.44530 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.42976 151 3S -0.04983 0.48308 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.14806 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.12251 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.11924 155 4XX -0.00033 -0.01143 0.00000 0.00000 0.00000 156 4YY -0.00045 -0.00924 0.00000 0.00000 0.00000 157 4ZZ -0.00048 -0.00908 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 3S 0.88574 152 3PX 0.00000 0.14521 153 3PY 0.00000 0.00000 0.12527 154 3PZ 0.00000 0.00000 0.00000 0.12285 155 4XX -0.01905 0.00000 0.00000 0.00000 0.00390 156 4YY -0.01331 0.00000 0.00000 0.00000 -0.00024 157 4ZZ -0.01153 0.00000 0.00000 0.00000 -0.00012 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 4YY 0.00183 157 4ZZ 0.00024 0.00106 158 4XY 0.00000 0.00000 0.00246 159 4XZ 0.00000 0.00000 0.00000 0.00199 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00048 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.69457 3 2PX 0.77305 4 2PY 0.69677 5 2PZ 0.62063 6 3S 0.61494 7 3PX 0.36046 8 3PY 0.27314 9 3PZ 0.18364 10 4XX -0.00812 11 4YY -0.01194 12 4ZZ -0.00597 13 4XY 0.00944 14 4XZ 0.00185 15 4YZ 0.01366 16 2 H 1S 0.52550 17 2S 0.27896 18 3PX 0.00230 19 3PY 0.00337 20 3PZ 0.00620 21 3 H 1S 0.52489 22 2S 0.27568 23 3PX 0.00547 24 3PY 0.00480 25 3PZ 0.00164 26 4 H 1S 0.52216 27 2S 0.26126 28 3PX 0.00679 29 3PY 0.00368 30 3PZ 0.00165 31 5 C 1S 1.99212 32 2S 0.69528 33 2PX 0.60752 34 2PY 0.71579 35 2PZ 0.76731 36 3S 0.60998 37 3PX 0.16555 38 3PY 0.29135 39 3PZ 0.35013 40 4XX -0.00492 41 4YY -0.01209 42 4ZZ -0.00847 43 4XY 0.01290 44 4XZ 0.00208 45 4YZ 0.00981 46 6 H 1S 0.52539 47 2S 0.27736 48 3PX 0.00169 49 3PY 0.00419 50 3PZ 0.00605 51 7 H 1S 0.52539 52 2S 0.27736 53 3PX 0.00169 54 3PY 0.00419 55 3PZ 0.00605 56 8 H 1S 0.52432 57 2S 0.27391 58 3PX 0.00555 59 3PY 0.00411 60 3PZ 0.00228 61 9 C 1S 1.99236 62 2S 0.69444 63 2PX 0.62615 64 2PY 0.67485 65 2PZ 0.78776 66 3S 0.55965 67 3PX 0.16434 68 3PY 0.20936 69 3PZ 0.36894 70 4XX -0.00158 71 4YY -0.00991 72 4ZZ -0.00828 73 4XY 0.01531 74 4XZ 0.00440 75 4YZ 0.01102 76 10 H 1S 0.51997 77 2S 0.24855 78 3PX 0.00159 79 3PY 0.00416 80 3PZ 0.00619 81 11 H 1S 0.51997 82 2S 0.24854 83 3PX 0.00159 84 3PY 0.00416 85 3PZ 0.00619 86 12 C 1S 1.99208 87 2S 0.69457 88 2PX 0.77305 89 2PY 0.69679 90 2PZ 0.62061 91 3S 0.61495 92 3PX 0.36045 93 3PY 0.27316 94 3PZ 0.18362 95 4XX -0.00812 96 4YY -0.01194 97 4ZZ -0.00597 98 4XY 0.00944 99 4XZ 0.00185 100 4YZ 0.01366 101 13 H 1S 0.52490 102 2S 0.27568 103 3PX 0.00546 104 3PY 0.00480 105 3PZ 0.00164 106 14 H 1S 0.52550 107 2S 0.27896 108 3PX 0.00230 109 3PY 0.00337 110 3PZ 0.00620 111 15 H 1S 0.52215 112 2S 0.26126 113 3PX 0.00680 114 3PY 0.00368 115 3PZ 0.00165 116 16 N 1S 1.99180 117 2S 0.78079 118 2PX 0.81238 119 2PY 0.81930 120 2PZ 0.83213 121 3S 0.89656 122 3PX 0.41729 123 3PY 0.41571 124 3PZ 0.42413 125 4XX -0.00354 126 4YY -0.00515 127 4ZZ -0.00294 128 4XY 0.01279 129 4XZ 0.00790 130 4YZ 0.01193 131 17 C 1S 1.99209 132 2S 0.72393 133 2PX 0.76744 134 2PY 0.65638 135 2PZ 0.60709 136 3S 0.33041 137 3PX -0.00514 138 3PY 0.24526 139 3PZ 0.33938 140 4XX 0.00946 141 4YY -0.01759 142 4ZZ -0.02719 143 4XY 0.01019 144 4XZ 0.01044 145 4YZ 0.00368 146 18 N 1S 1.99293 147 2S 0.85930 148 2PX 0.87996 149 2PY 0.69036 150 2PZ 0.65764 151 3S 1.18702 152 3PX 0.39492 153 3PY 0.37654 154 3PZ 0.37853 155 4XX -0.01174 156 4YY -0.01693 157 4ZZ -0.02106 158 4XY 0.01243 159 4XZ 0.01164 160 4YZ 0.00291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953209 0.388589 0.389960 0.387882 -0.043504 -0.002931 2 H 0.388589 0.497750 -0.022780 -0.021640 -0.002729 0.003107 3 H 0.389960 -0.022780 0.490783 -0.020526 -0.002938 -0.000404 4 H 0.387882 -0.021640 -0.020526 0.469169 0.003515 0.000025 5 C -0.043504 -0.002729 -0.002938 0.003515 4.926257 0.389364 6 H -0.002931 0.003107 -0.000404 0.000025 0.389364 0.495962 7 H 0.003738 0.000011 0.000032 -0.000174 0.389365 -0.023096 8 H -0.003011 -0.000379 0.002965 -0.000007 0.391938 -0.022246 9 C -0.042354 -0.001304 0.003877 -0.006127 -0.045879 -0.003096 10 H 0.003578 0.000016 -0.000144 0.000103 -0.002248 -0.000471 11 H -0.002920 0.003119 -0.000046 -0.000257 -0.002247 0.003454 12 C -0.044235 0.003663 -0.003286 -0.002682 -0.043504 0.003738 13 H -0.003286 0.000030 0.003275 -0.000363 -0.002938 0.000032 14 H 0.003663 -0.000188 0.000030 0.000029 -0.002728 0.000011 15 H -0.002682 0.000029 -0.000363 0.002658 0.003515 -0.000174 16 N 0.229812 -0.029739 -0.028157 -0.027975 0.234950 -0.028733 17 C -0.005724 -0.001203 0.000176 0.009687 0.004183 0.000126 18 N -0.001584 -0.000019 0.000025 0.002226 -0.000043 0.000001 7 8 9 10 11 12 1 C 0.003738 -0.003011 -0.042354 0.003578 -0.002920 -0.044235 2 H 0.000011 -0.000379 -0.001304 0.000016 0.003119 0.003663 3 H 0.000032 0.002965 0.003877 -0.000144 -0.000046 -0.003286 4 H -0.000174 -0.000007 -0.006127 0.000103 -0.000257 -0.002682 5 C 0.389365 0.391938 -0.045879 -0.002248 -0.002247 -0.043504 6 H -0.023096 -0.022246 -0.003096 -0.000471 0.003454 0.003738 7 H 0.495961 -0.022245 -0.003099 0.003456 -0.000470 -0.002932 8 H -0.022245 0.488270 0.003616 -0.000018 -0.000018 -0.003011 9 C -0.003099 0.003616 5.056631 0.386227 0.386221 -0.042359 10 H 0.003456 -0.000018 0.386227 0.471637 -0.020942 -0.002920 11 H -0.000470 -0.000018 0.386221 -0.020942 0.471632 0.003578 12 C -0.002932 -0.003011 -0.042359 -0.002920 0.003578 4.953229 13 H -0.000404 0.002965 0.003877 -0.000047 -0.000144 0.389957 14 H 0.003107 -0.000379 -0.001300 0.003117 0.000016 0.388590 15 H 0.000025 -0.000007 -0.006132 -0.000257 0.000103 0.387879 16 N -0.028733 -0.028045 0.221359 -0.031016 -0.031015 0.229813 17 C 0.000126 -0.000216 0.258819 -0.029246 -0.029239 -0.005727 18 N 0.000001 0.000000 -0.080175 -0.000373 -0.000373 -0.001587 13 14 15 16 17 18 1 C -0.003286 0.003663 -0.002682 0.229812 -0.005724 -0.001584 2 H 0.000030 -0.000188 0.000029 -0.029739 -0.001203 -0.000019 3 H 0.003275 0.000030 -0.000363 -0.028157 0.000176 0.000025 4 H -0.000363 0.000029 0.002658 -0.027975 0.009687 0.002226 5 C -0.002938 -0.002728 0.003515 0.234950 0.004183 -0.000043 6 H 0.000032 0.000011 -0.000174 -0.028733 0.000126 0.000001 7 H -0.000404 0.003107 0.000025 -0.028733 0.000126 0.000001 8 H 0.002965 -0.000379 -0.000007 -0.028045 -0.000216 0.000000 9 C 0.003877 -0.001300 -0.006132 0.221359 0.258819 -0.080175 10 H -0.000047 0.003117 -0.000257 -0.031016 -0.029246 -0.000373 11 H -0.000144 0.000016 0.000103 -0.031015 -0.029239 -0.000373 12 C 0.389957 0.388590 0.387879 0.229813 -0.005727 -0.001587 13 H 0.490789 -0.022781 -0.020524 -0.028157 0.000176 0.000025 14 H -0.022781 0.497748 -0.021639 -0.029741 -0.001205 -0.000019 15 H -0.020524 -0.021639 0.469160 -0.027975 0.009694 0.002230 16 N -0.028157 -0.029741 -0.027975 6.853118 -0.037591 -0.001098 17 C 0.000176 -0.001205 0.009694 -0.037591 4.680633 0.792354 18 N 0.000025 -0.000019 0.002230 -0.001098 0.792354 6.682843 Mulliken charges: 1 1 C -0.208202 2 H 0.183667 3 H 0.187522 4 H 0.204455 5 C -0.194329 6 H 0.185330 7 H 0.185329 8 H 0.189827 9 C -0.088803 10 H 0.219547 11 H 0.219549 12 C -0.208205 13 H 0.187517 14 H 0.183669 15 H 0.204460 16 N -0.411077 17 C 0.354176 18 N -0.394434 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367442 5 C 0.366157 9 C 0.350293 12 C 0.367441 16 N -0.411077 17 C 0.354176 18 N -0.394434 Electronic spatial extent (au): = 802.1787 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6747 Y= 1.0110 Z= -0.0002 Tot= 5.7640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9026 YY= -33.6699 ZZ= -34.6166 XY= -1.8541 XZ= 0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5062 YY= 2.7265 ZZ= 1.7797 XY= -1.8541 XZ= 0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0438 YYY= 1.2400 ZZZ= -0.0008 XYY= 5.5347 XXY= 5.1577 XXZ= -0.0004 XZZ= 5.7461 YZZ= -0.9996 YYZ= -0.0001 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.1860 YYYY= -189.5852 ZZZZ= -178.0648 XXXY= -9.8133 XXXZ= 0.0049 YYYX= -3.1047 YYYZ= 0.0020 ZZZX= -0.0027 ZZZY= -0.0012 XXYY= -126.8849 XXZZ= -134.7257 YYZZ= -55.9439 XXYZ= -0.0003 YYXZ= 0.0006 ZZXY= -0.0590 N-N= 3.159095678067D+02 E-N=-1.330078139766D+03 KE= 3.033945922553D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668352 21.960814 2 O -14.515148 21.963300 3 O -10.471393 15.887314 4 O -10.429867 15.884223 5 O -10.424559 15.884781 6 O -10.424549 15.882961 7 O -10.403074 15.874281 8 O -1.214710 1.767810 9 O -1.078765 2.253457 10 O -0.972404 1.571610 11 O -0.940054 1.425672 12 O -0.937387 1.421663 13 O -0.835344 1.536419 14 O -0.744024 1.384202 15 O -0.723691 1.201510 16 O -0.717817 1.174041 17 O -0.669178 1.321407 18 O -0.652227 1.056697 19 O -0.617221 1.177022 20 O -0.608539 1.205992 21 O -0.600375 1.270078 22 O -0.593339 1.182103 23 O -0.591773 1.246114 24 O -0.591125 1.178302 25 O -0.525544 2.046943 26 O -0.508924 1.479392 27 O -0.500475 1.459189 28 V -0.181811 1.690748 29 V -0.141178 1.515149 30 V -0.123807 1.241588 31 V -0.082984 1.577151 32 V -0.078087 1.435999 33 V -0.071071 1.592548 34 V -0.061144 1.451120 35 V -0.041489 1.283378 36 V -0.036910 1.205950 37 V -0.035575 1.382162 38 V -0.020981 0.989767 39 V -0.020224 1.150594 40 V -0.016716 1.457252 41 V 0.004122 1.340353 42 V 0.012928 1.885600 43 V 0.023804 1.118424 44 V 0.033567 1.132077 45 V 0.038982 1.695121 46 V 0.171893 1.422245 47 V 0.278936 1.736738 48 V 0.279564 1.763240 49 V 0.288425 1.831294 50 V 0.293877 1.791311 51 V 0.349917 2.150325 52 V 0.360619 2.219970 53 V 0.393699 2.048281 54 V 0.418943 1.876456 55 V 0.442652 1.889583 56 V 0.471393 2.234040 57 V 0.490402 2.239995 58 V 0.519996 1.883161 59 V 0.526423 2.607559 60 V 0.547534 2.502278 61 V 0.578557 2.330472 62 V 0.588173 2.403514 63 V 0.609383 2.541817 64 V 0.619225 2.195277 65 V 0.636523 2.376521 66 V 0.642048 2.202560 67 V 0.668960 2.491503 68 V 0.681944 2.116861 69 V 0.682470 2.232007 70 V 0.695443 2.260538 71 V 0.714820 2.540961 72 V 0.726552 2.381146 73 V 0.732808 2.464259 74 V 0.745161 2.345274 75 V 0.776229 2.508610 76 V 0.778274 2.644852 77 V 0.801486 2.416958 78 V 0.818616 3.491752 79 V 0.823857 2.293106 80 V 0.997665 2.417521 81 V 1.027476 2.361980 82 V 1.097963 2.726048 83 V 1.246539 2.456763 84 V 1.252839 2.640199 85 V 1.260997 2.517680 86 V 1.263146 2.563728 87 V 1.290615 2.562845 88 V 1.306877 2.577485 89 V 1.344899 2.648035 90 V 1.371051 2.654111 91 V 1.451675 2.820292 92 V 1.523577 2.940764 93 V 1.550314 3.162074 94 V 1.600087 3.231186 95 V 1.609361 3.164767 96 V 1.613800 3.154851 97 V 1.633669 2.951241 98 V 1.657532 3.337087 99 V 1.667042 3.288674 100 V 1.686933 3.372613 101 V 1.689618 3.090750 102 V 1.764041 3.075265 103 V 1.771884 3.178055 104 V 1.815526 2.887058 105 V 1.820067 3.056542 106 V 1.826526 2.875397 107 V 1.838256 3.141276 108 V 1.860217 3.205377 109 V 1.868068 3.299522 110 V 1.890782 3.234098 111 V 1.890934 3.400871 112 V 1.905178 3.357269 113 V 1.908783 3.389694 114 V 1.920310 3.185025 115 V 1.946616 3.322033 116 V 1.971690 3.582536 117 V 2.075329 3.269879 118 V 2.102708 3.508309 119 V 2.112416 3.502439 120 V 2.168330 3.522514 121 V 2.204102 3.374101 122 V 2.213508 3.365986 123 V 2.314555 3.574286 124 V 2.387726 3.698782 125 V 2.407955 3.723074 126 V 2.432917 3.733846 127 V 2.436538 3.608602 128 V 2.455382 3.595584 129 V 2.465602 3.665798 130 V 2.479054 3.829363 131 V 2.494353 3.929204 132 V 2.533582 3.915306 133 V 2.616153 4.493513 134 V 2.655588 3.792825 135 V 2.670459 3.904592 136 V 2.674559 3.899540 137 V 2.711589 4.080438 138 V 2.712360 4.107216 139 V 2.731785 4.215309 140 V 2.768346 4.285496 141 V 2.800250 4.289917 142 V 2.944060 5.218120 143 V 2.998156 5.257397 144 V 3.031318 4.967024 145 V 3.033545 4.946432 146 V 3.150067 5.539205 147 V 3.194244 5.054522 148 V 3.202256 5.058212 149 V 3.219750 5.088153 150 V 3.223483 5.112271 151 V 3.232720 5.216189 152 V 3.298990 5.172343 153 V 3.310987 5.146387 154 V 3.904813 10.327537 155 V 3.973246 10.478006 156 V 4.097290 10.384536 157 V 4.306940 10.109494 158 V 4.322874 10.125467 159 V 4.335540 10.131210 160 V 4.544533 10.579140 Total kinetic energy from orbitals= 3.033945922553D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N(CH3)3(CH2CN) optimistation Storage needed: 77950 in NPA, 103219 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.30174 2 C 1 S Val( 2S) 1.11894 -0.48844 3 C 1 S Ryd( 3S) 0.00134 1.10038 4 C 1 S Ryd( 4S) 0.00001 4.12383 5 C 1 px Val( 2p) 1.29634 -0.31276 6 C 1 px Ryd( 3p) 0.00298 0.51965 7 C 1 py Val( 2p) 1.12057 -0.29930 8 C 1 py Ryd( 3p) 0.00328 0.48123 9 C 1 pz Val( 2p) 0.93856 -0.28516 10 C 1 pz Ryd( 3p) 0.00334 0.43148 11 C 1 dxy Ryd( 3d) 0.00088 2.32159 12 C 1 dxz Ryd( 3d) 0.00017 1.84519 13 C 1 dyz Ryd( 3d) 0.00135 2.18412 14 C 1 dx2y2 Ryd( 3d) 0.00046 1.97361 15 C 1 dz2 Ryd( 3d) 0.00085 2.14305 16 H 2 S Val( 1S) 0.72951 -0.10254 17 H 2 S Ryd( 2S) 0.00050 0.46720 18 H 2 px Ryd( 2p) 0.00006 2.16576 19 H 2 py Ryd( 2p) 0.00012 2.34292 20 H 2 pz Ryd( 2p) 0.00033 2.56882 21 H 3 S Val( 1S) 0.72528 -0.09950 22 H 3 S Ryd( 2S) 0.00048 0.46685 23 H 3 px Ryd( 2p) 0.00022 2.54494 24 H 3 py Ryd( 2p) 0.00022 2.42852 25 H 3 pz Ryd( 2p) 0.00005 2.10638 26 H 4 S Val( 1S) 0.71681 -0.09014 27 H 4 S Ryd( 2S) 0.00062 0.50400 28 H 4 px Ryd( 2p) 0.00030 2.66977 29 H 4 py Ryd( 2p) 0.00016 2.32617 30 H 4 pz Ryd( 2p) 0.00005 2.11676 31 C 5 S Cor( 1S) 1.99946 -10.30719 32 C 5 S Val( 2S) 1.11683 -0.49283 33 C 5 S Ryd( 3S) 0.00127 1.11984 34 C 5 S Ryd( 4S) 0.00001 4.12128 35 C 5 px Val( 2p) 0.90258 -0.28770 36 C 5 px Ryd( 3p) 0.00338 0.42950 37 C 5 py Val( 2p) 1.16308 -0.30779 38 C 5 py Ryd( 3p) 0.00326 0.48282 39 C 5 pz Val( 2p) 1.28864 -0.31675 40 C 5 pz Ryd( 3p) 0.00302 0.51322 41 C 5 dxy Ryd( 3d) 0.00123 2.19105 42 C 5 dxz Ryd( 3d) 0.00017 1.85129 43 C 5 dyz Ryd( 3d) 0.00094 2.31913 44 C 5 dx2y2 Ryd( 3d) 0.00047 1.93861 45 C 5 dz2 Ryd( 3d) 0.00092 2.16085 46 H 6 S Val( 1S) 0.72825 -0.10601 47 H 6 S Ryd( 2S) 0.00051 0.46549 48 H 6 px Ryd( 2p) 0.00006 2.10105 49 H 6 py Ryd( 2p) 0.00018 2.36553 50 H 6 pz Ryd( 2p) 0.00026 2.59776 51 H 7 S Val( 1S) 0.72825 -0.10601 52 H 7 S Ryd( 2S) 0.00051 0.46550 53 H 7 px Ryd( 2p) 0.00006 2.10102 54 H 7 py Ryd( 2p) 0.00018 2.36564 55 H 7 pz Ryd( 2p) 0.00026 2.59769 56 H 8 S Val( 1S) 0.72219 -0.10113 57 H 8 S Ryd( 2S) 0.00046 0.46223 58 H 8 px Ryd( 2p) 0.00029 2.50026 59 H 8 py Ryd( 2p) 0.00015 2.41901 60 H 8 pz Ryd( 2p) 0.00006 2.15938 61 C 9 S Cor( 1S) 1.99915 -10.34205 62 C 9 S Val( 2S) 1.05523 -0.47723 63 C 9 S Ryd( 3S) 0.00201 1.23110 64 C 9 S Ryd( 4S) 0.00004 4.18106 65 C 9 px Val( 2p) 0.92138 -0.31016 66 C 9 px Ryd( 3p) 0.00333 0.47120 67 C 9 py Val( 2p) 1.04681 -0.32370 68 C 9 py Ryd( 3p) 0.00184 0.45371 69 C 9 pz Val( 2p) 1.31922 -0.34819 70 C 9 pz Ryd( 3p) 0.00431 0.69604 71 C 9 dxy Ryd( 3d) 0.00140 2.07491 72 C 9 dxz Ryd( 3d) 0.00037 1.82419 73 C 9 dyz Ryd( 3d) 0.00100 2.29079 74 C 9 dx2y2 Ryd( 3d) 0.00065 1.95708 75 C 9 dz2 Ryd( 3d) 0.00095 2.10082 76 H 10 S Val( 1S) 0.68972 -0.10785 77 H 10 S Ryd( 2S) 0.00091 0.44778 78 H 10 px Ryd( 2p) 0.00006 2.16039 79 H 10 py Ryd( 2p) 0.00019 2.37941 80 H 10 pz Ryd( 2p) 0.00027 2.59091 81 H 11 S Val( 1S) 0.68972 -0.10785 82 H 11 S Ryd( 2S) 0.00091 0.44777 83 H 11 px Ryd( 2p) 0.00006 2.16044 84 H 11 py Ryd( 2p) 0.00019 2.37916 85 H 11 pz Ryd( 2p) 0.00027 2.59115 86 C 12 S Cor( 1S) 1.99946 -10.30174 87 C 12 S Val( 2S) 1.11894 -0.48844 88 C 12 S Ryd( 3S) 0.00134 1.10039 89 C 12 S Ryd( 4S) 0.00001 4.12384 90 C 12 px Val( 2p) 1.29633 -0.31276 91 C 12 px Ryd( 3p) 0.00298 0.51966 92 C 12 py Val( 2p) 1.12062 -0.29930 93 C 12 py Ryd( 3p) 0.00328 0.48126 94 C 12 pz Val( 2p) 0.93852 -0.28515 95 C 12 pz Ryd( 3p) 0.00334 0.43148 96 C 12 dxy Ryd( 3d) 0.00088 2.32159 97 C 12 dxz Ryd( 3d) 0.00017 1.84517 98 C 12 dyz Ryd( 3d) 0.00135 2.18413 99 C 12 dx2y2 Ryd( 3d) 0.00046 1.97364 100 C 12 dz2 Ryd( 3d) 0.00085 2.14304 101 H 13 S Val( 1S) 0.72528 -0.09950 102 H 13 S Ryd( 2S) 0.00048 0.46685 103 H 13 px Ryd( 2p) 0.00022 2.54490 104 H 13 py Ryd( 2p) 0.00022 2.42857 105 H 13 pz Ryd( 2p) 0.00005 2.10638 106 H 14 S Val( 1S) 0.72951 -0.10254 107 H 14 S Ryd( 2S) 0.00050 0.46720 108 H 14 px Ryd( 2p) 0.00006 2.16575 109 H 14 py Ryd( 2p) 0.00012 2.34300 110 H 14 pz Ryd( 2p) 0.00033 2.56877 111 H 15 S Val( 1S) 0.71680 -0.09014 112 H 15 S Ryd( 2S) 0.00062 0.50404 113 H 15 px Ryd( 2p) 0.00030 2.66983 114 H 15 py Ryd( 2p) 0.00016 2.32615 115 H 15 pz Ryd( 2p) 0.00005 2.11676 116 N 16 S Cor( 1S) 1.99950 -14.50012 117 N 16 S Val( 2S) 1.25950 -0.83729 118 N 16 S Ryd( 3S) 0.00071 1.53824 119 N 16 S Ryd( 4S) 0.00001 3.83145 120 N 16 px Val( 2p) 1.32831 -0.51447 121 N 16 px Ryd( 3p) 0.00033 0.76755 122 N 16 py Val( 2p) 1.33983 -0.51464 123 N 16 py Ryd( 3p) 0.00044 0.79826 124 N 16 pz Val( 2p) 1.35549 -0.51536 125 N 16 pz Ryd( 3p) 0.00039 0.82631 126 N 16 dxy Ryd( 3d) 0.00110 2.10132 127 N 16 dxz Ryd( 3d) 0.00070 1.70620 128 N 16 dyz Ryd( 3d) 0.00101 2.11362 129 N 16 dx2y2 Ryd( 3d) 0.00070 1.80866 130 N 16 dz2 Ryd( 3d) 0.00103 2.01860 131 C 17 S Cor( 1S) 1.99940 -10.27352 132 C 17 S Val( 2S) 0.83804 -0.32312 133 C 17 S Ryd( 3S) 0.00738 0.93428 134 C 17 S Ryd( 4S) 0.00029 3.48946 135 C 17 px Val( 2p) 0.99191 -0.15438 136 C 17 px Ryd( 3p) 0.01578 0.56760 137 C 17 py Val( 2p) 0.97787 -0.24498 138 C 17 py Ryd( 3p) 0.00535 0.53277 139 C 17 pz Val( 2p) 0.95090 -0.27663 140 C 17 pz Ryd( 3p) 0.00233 0.46878 141 C 17 dxy Ryd( 3d) 0.00047 2.51503 142 C 17 dxz Ryd( 3d) 0.00055 2.09247 143 C 17 dyz Ryd( 3d) 0.00028 1.73465 144 C 17 dx2y2 Ryd( 3d) 0.00058 2.37292 145 C 17 dz2 Ryd( 3d) 0.00019 1.95617 146 N 18 S Cor( 1S) 1.99966 -14.24949 147 N 18 S Val( 2S) 1.59680 -0.75082 148 N 18 S Ryd( 3S) 0.00415 1.73394 149 N 18 S Ryd( 4S) 0.00000 3.91902 150 N 18 px Val( 2p) 1.39902 -0.33177 151 N 18 px Ryd( 3p) 0.00154 0.64314 152 N 18 py Val( 2p) 1.11087 -0.31116 153 N 18 py Ryd( 3p) 0.00093 0.64928 154 N 18 pz Val( 2p) 1.05917 -0.30481 155 N 18 pz Ryd( 3p) 0.00023 0.65135 156 N 18 dxy Ryd( 3d) 0.00411 2.03442 157 N 18 dxz Ryd( 3d) 0.00350 1.69259 158 N 18 dyz Ryd( 3d) 0.00082 1.61293 159 N 18 dx2y2 Ryd( 3d) 0.00407 1.86785 160 N 18 dz2 Ryd( 3d) 0.00137 1.78352 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48853 1.99946 4.47440 0.01468 6.48853 H 2 0.26948 0.00000 0.72951 0.00101 0.73052 H 3 0.27375 0.00000 0.72528 0.00098 0.72625 H 4 0.28206 0.00000 0.71681 0.00113 0.71794 C 5 -0.48528 1.99946 4.47113 0.01468 6.48528 H 6 0.27074 0.00000 0.72825 0.00101 0.72926 H 7 0.27074 0.00000 0.72825 0.00101 0.72926 H 8 0.27685 0.00000 0.72219 0.00096 0.72315 C 9 -0.35768 1.99915 4.34264 0.01589 6.35768 H 10 0.30885 0.00000 0.68972 0.00143 0.69115 H 11 0.30885 0.00000 0.68972 0.00143 0.69115 C 12 -0.48854 1.99946 4.47441 0.01468 6.48854 H 13 0.27374 0.00000 0.72528 0.00098 0.72626 H 14 0.26949 0.00000 0.72951 0.00101 0.73051 H 15 0.28207 0.00000 0.71680 0.00113 0.71793 N 16 -0.28903 1.99950 5.28313 0.00641 7.28903 C 17 0.20870 1.99940 3.75871 0.03319 5.79130 N 18 -0.18626 1.99966 5.16586 0.02074 7.18626 ======================================================================= * Total * 1.00000 13.99608 39.87159 0.13233 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87159 ( 99.6790% of 40) Natural Minimal Basis 53.86767 ( 99.7549% of 54) Natural Rydberg Basis 0.13233 ( 0.2451% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.72) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.72) C 9 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 10 1S( 0.69) H 11 1S( 0.69) C 12 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 13 1S( 0.73) H 14 1S( 0.73) H 15 1S( 0.72) N 16 [core]2S( 1.26)2p( 4.02) C 17 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 18 [core]2S( 1.60)2p( 3.57)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 53.68735 0.31265 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69129 ( 99.228% of 40) ================== ============================ Total Lewis 53.68735 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23955 ( 0.444% of 54) Rydberg non-Lewis 0.07310 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31265 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99102) BD ( 1) C 1 - H 2 ( 63.48%) 0.7968* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.0569 -0.0020 0.5150 -0.0250 -0.6830 -0.0117 0.0019 -0.0023 -0.0200 -0.0089 0.0065 ( 36.52%) 0.6043* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0012 -0.0096 0.0211 2. (1.98976) BD ( 1) C 1 - H 3 ( 63.66%) 0.7979* C 1 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 0.6589 -0.0134 -0.5464 -0.0062 0.0307 -0.0220 -0.0184 0.0040 -0.0033 0.0058 -0.0110 ( 36.34%) 0.6028* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0160 0.0164 0.0032 3. (1.98996) BD ( 1) C 1 - H 4 ( 64.14%) 0.8009* C 1 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.7481 -0.0135 0.4119 0.0088 -0.0176 0.0227 -0.0149 0.0039 0.0022 -0.0121 0.0110 ( 35.86%) 0.5988* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0192 -0.0130 -0.0033 4. (1.98447) BD ( 1) C 1 - N 16 ( 33.12%) 0.5755* C 1 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.0436 -0.0037 -0.5141 -0.0215 -0.7268 -0.0328 -0.0018 -0.0029 -0.0336 0.0117 -0.0204 ( 66.88%) 0.8178* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.0509 -0.0011 0.4938 0.0009 0.7069 -0.0008 -0.0011 -0.0019 -0.0140 0.0045 -0.0092 5. (1.99104) BD ( 1) C 5 - H 6 ( 63.55%) 0.7972* C 5 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.0234 0.0248 0.4835 0.0045 -0.7068 0.0116 -0.0018 0.0020 -0.0177 -0.0057 0.0133 ( 36.45%) 0.6037* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0141 0.0177 6. (1.99104) BD ( 1) C 5 - H 7 ( 63.55%) 0.7972* C 5 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.0232 0.0248 0.4837 0.0045 0.7067 -0.0116 -0.0018 -0.0021 0.0177 -0.0057 0.0133 ( 36.45%) 0.6037* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0141 -0.0177 7. (1.98974) BD ( 1) C 5 - H 8 ( 63.81%) 0.7988* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 0.6315 0.0112 -0.5788 0.0241 0.0002 0.0000 -0.0196 0.0000 0.0000 -0.0024 -0.0110 ( 36.19%) 0.6015* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0197 0.0122 0.0000 8. (1.98350) BD ( 1) C 5 - N 16 ( 33.36%) 0.5776* C 5 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.7720 -0.0313 -0.4418 -0.0219 -0.0001 0.0000 0.0302 0.0000 0.0000 0.0178 -0.0207 ( 66.64%) 0.8163* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 0.0000 0.7474 0.0013 0.4346 -0.0041 0.0001 0.0000 0.0136 0.0000 0.0000 0.0068 -0.0094 9. (1.97039) BD ( 1) C 9 - H 10 ( 65.40%) 0.8087* C 9 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.0962 -0.0139 0.4788 0.0127 0.7066 -0.0193 0.0025 0.0019 0.0161 -0.0037 0.0132 ( 34.60%) 0.5882* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0007 -0.0153 -0.0180 10. (1.97039) BD ( 1) C 9 - H 11 ( 65.40%) 0.8087* C 9 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.0962 -0.0139 0.4785 0.0127 -0.7068 0.0193 0.0025 -0.0019 -0.0161 -0.0037 0.0132 ( 34.60%) 0.5882* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0007 -0.0152 0.0180 11. (1.97747) BD ( 1) C 9 - N 16 ( 35.48%) 0.5956* C 9 s( 20.82%)p 3.80( 79.04%)d 0.01( 0.14%) 0.0000 -0.4558 0.0205 0.0000 -0.6428 -0.0249 0.6135 0.0174 -0.0001 0.0000 0.0320 0.0000 0.0000 0.0011 0.0197 ( 64.52%) 0.8033* N 16 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 -0.4907 0.0010 -0.0003 0.6601 -0.0021 -0.5684 -0.0038 0.0001 0.0000 0.0166 0.0000 0.0000 -0.0024 0.0097 12. (1.98885) BD ( 1) C 9 - C 17 ( 51.35%) 0.7166* C 9 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5196 0.0093 -0.0016 0.7524 0.0109 0.4035 -0.0128 -0.0001 0.0000 -0.0205 0.0000 0.0000 -0.0105 0.0126 ( 48.65%) 0.6975* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 -0.7202 -0.0407 -0.0020 -0.6223 0.0128 -0.3030 -0.0093 0.0001 0.0000 -0.0114 0.0000 0.0000 -0.0124 0.0105 13. (1.98976) BD ( 1) C 12 - H 13 ( 63.66%) 0.7979* C 12 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 0.6589 -0.0134 -0.5464 -0.0062 -0.0304 0.0220 -0.0184 -0.0040 0.0033 0.0058 -0.0110 ( 36.34%) 0.6028* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0160 0.0164 -0.0032 14. (1.99102) BD ( 1) C 12 - H 14 ( 63.48%) 0.7968* C 12 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.0568 -0.0020 0.5151 -0.0250 0.6830 0.0117 0.0019 0.0023 0.0200 -0.0090 0.0065 ( 36.52%) 0.6043* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0012 -0.0096 -0.0211 15. (1.98996) BD ( 1) C 12 - H 15 ( 64.14%) 0.8009* C 12 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.7482 -0.0135 0.4119 0.0088 0.0178 -0.0227 -0.0149 -0.0039 -0.0022 -0.0121 0.0110 ( 35.86%) 0.5988* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0192 -0.0130 0.0033 16. (1.98447) BD ( 1) C 12 - N 16 ( 33.12%) 0.5755* C 12 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.0438 -0.0037 -0.5140 -0.0215 0.7269 0.0328 -0.0018 0.0029 0.0336 0.0117 -0.0204 ( 66.88%) 0.8178* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.0511 -0.0011 0.4937 0.0009 -0.7070 0.0008 -0.0011 0.0019 0.0140 0.0045 -0.0092 17. (1.99595) BD ( 1) C 17 - N 18 ( 42.68%) 0.6533* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.6290 -0.0592 -0.3471 -0.0265 0.0001 0.0000 0.0114 0.0000 0.0000 0.0068 -0.0084 ( 57.32%) 0.7571* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.6637 0.0069 0.3231 0.0044 -0.0001 0.0000 0.0412 0.0000 0.0000 0.0315 -0.0303 18. (1.98640) BD ( 2) C 17 - N 18 ( 47.13%) 0.6865* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.9996 -0.0159 0.0000 -0.0193 -0.0134 0.0000 0.0000 ( 52.87%) 0.7271* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.9979 0.0143 0.0000 0.0574 0.0278 0.0000 0.0000 19. (1.96828) BD ( 3) C 17 - N 18 ( 49.36%) 0.7026* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0256 -0.0157 -0.0026 -0.4601 0.0087 0.8868 -0.0209 -0.0002 0.0000 -0.0102 0.0000 0.0000 0.0174 0.0011 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.45( 0.40%) 0.0000 0.0160 -0.0026 0.0004 -0.4498 -0.0058 0.8906 0.0143 -0.0002 0.0000 0.0386 0.0000 0.0000 -0.0506 0.0003 20. (1.99945) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99915) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99945) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99949) CR ( 1) N 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99940) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99965) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0004 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.96784) LP ( 1) N 18 s( 54.91%)p 0.82( 45.03%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 -0.5930 0.0232 -0.3128 0.0146 0.0001 0.0000 -0.0181 0.0000 0.0000 -0.0133 0.0125 28. (0.00309) RY*( 1) C 1 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0018 -0.0029 -0.1145 -0.0159 -0.7867 0.0128 0.5273 -0.0281 -0.0285 -0.1290 0.0625 0.2580 29. (0.00283) RY*( 2) C 1 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.96%) 0.0000 -0.0015 0.0071 -0.0035 0.0226 0.9457 -0.0032 -0.1206 -0.0005 0.0303 0.2312 0.1822 -0.0194 0.0495 0.0128 30. (0.00149) RY*( 3) C 1 s( 59.56%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 0.0031 -0.0222 0.0268 -0.3307 0.0378 -0.5257 -0.0181 -0.0042 0.1136 -0.0344 0.0390 31. (0.00029) RY*( 4) C 1 s( 37.65%)p 1.56( 58.68%)d 0.10( 3.68%) 0.0000 0.0167 0.5870 0.1777 -0.0013 0.0360 -0.0200 0.4343 -0.0291 0.6290 0.0070 -0.0020 0.1511 -0.0761 0.0899 32. (0.00002) RY*( 5) C 1 s( 0.72%)p 7.88( 5.70%)d99.99( 93.58%) 33. (0.00002) RY*( 6) C 1 s( 0.14%)p22.40( 3.18%)d99.99( 96.68%) 34. (0.00002) RY*( 7) C 1 s( 3.54%)p 0.69( 2.44%)d26.56( 94.02%) 35. (0.00001) RY*( 8) C 1 s( 1.07%)p 0.72( 0.78%)d91.63( 98.15%) 36. (0.00002) RY*( 9) C 1 s( 3.66%)p 1.72( 6.29%)d24.60( 90.05%) 37. (0.00000) RY*(10) C 1 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.08%) 38. (0.00050) RY*( 1) H 2 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0014 0.0108 -0.0408 39. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 40. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 41. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 42. (0.00048) RY*( 1) H 3 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0274 -0.0327 -0.0119 43. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.25%)p99.99( 99.75%) 46. (0.00062) RY*( 1) H 4 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0124 -0.0358 -0.0170 47. (0.00006) RY*( 2) H 4 s( 0.12%)p99.99( 99.88%) 48. (0.00005) RY*( 3) H 4 s( 0.02%)p99.99( 99.98%) 49. (0.00001) RY*( 4) H 4 s( 0.09%)p99.99( 99.91%) 50. (0.00310) RY*( 1) C 5 s( 0.00%)p 1.00( 91.11%)d 0.10( 8.89%) 0.0000 0.0025 0.0056 -0.0008 -0.0134 -0.4834 0.0191 0.8227 0.0000 -0.0001 -0.1831 0.0001 0.0000 0.2238 -0.0727 51. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0207 0.9503 0.0000 -0.2144 -0.2249 0.0000 0.0000 52. (0.00137) RY*( 3) C 5 s( 61.05%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0070 0.7813 0.0068 -0.0375 0.5284 -0.0232 0.2993 0.0000 0.0001 0.0892 0.0000 0.0000 0.0691 -0.0780 53. (0.00027) RY*( 4) C 5 s( 36.53%)p 1.66( 60.48%)d 0.08( 2.99%) 0.0000 0.0170 0.5738 0.1891 0.0301 -0.6632 0.0180 -0.4046 0.0000 -0.0001 0.1089 0.0000 0.0000 0.1014 -0.0880 54. (0.00002) RY*( 5) C 5 s( 2.93%)p 1.24( 3.64%)d31.92( 93.43%) 55. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 56. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 4.87%)d19.52( 95.13%) 57. (0.00002) RY*( 8) C 5 s( 1.51%)p 3.35( 5.07%)d61.71( 93.42%) 58. (0.00001) RY*( 9) C 5 s( 2.14%)p 0.28( 0.59%)d45.42( 97.27%) 59. (0.00000) RY*(10) C 5 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 60. (0.00051) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0238 0.0183 -0.0341 61. (0.00005) RY*( 2) H 6 s( 0.01%)p99.99( 99.99%) 62. (0.00005) RY*( 3) H 6 s( 0.01%)p 1.00( 99.99%) 63. (0.00000) RY*( 4) H 6 s( 0.24%)p99.99( 99.76%) 64. (0.00051) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0238 0.0183 0.0341 65. (0.00005) RY*( 2) H 7 s( 0.01%)p99.99( 99.99%) 66. (0.00005) RY*( 3) H 7 s( 0.01%)p 1.00( 99.99%) 67. (0.00000) RY*( 4) H 7 s( 0.24%)p99.99( 99.76%) 68. (0.00046) RY*( 1) H 8 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0361 -0.0230 0.0000 69. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00006) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 72. (0.00384) RY*( 1) C 9 s( 0.00%)p 1.00( 91.02%)d 0.10( 8.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0324 0.9535 0.0000 0.0852 -0.2872 0.0000 0.0001 73. (0.00324) RY*( 2) C 9 s( 0.73%)p99.99( 88.44%)d14.87( 10.84%) 0.0000 -0.0011 0.0802 0.0293 0.0072 -0.8386 -0.0190 -0.4250 0.0000 0.0000 -0.0170 0.0000 0.0000 -0.3189 0.0797 74. (0.00182) RY*( 3) C 9 s( 87.80%)p 0.12( 10.34%)d 0.02( 1.86%) 0.0000 0.0025 0.9370 0.0109 0.0140 -0.0434 -0.0290 0.3170 0.0000 -0.0001 0.0974 0.0000 0.0000 -0.0854 -0.0427 75. (0.00064) RY*( 4) C 9 s( 1.70%)p30.59( 52.04%)d27.18( 46.26%) 0.0000 0.0128 0.1264 -0.0295 -0.0066 0.4667 0.0027 -0.5501 0.0000 0.0001 0.4797 -0.0001 -0.0001 -0.4441 0.1876 76. (0.00037) RY*( 5) C 9 s( 8.26%)p 4.67( 38.56%)d 6.44( 53.19%) 0.0000 0.0090 0.2872 -0.0053 -0.0355 0.2235 0.0261 -0.5776 0.0000 0.0001 -0.6577 0.0000 -0.0001 0.2336 -0.2114 77. (0.00038) RY*( 6) C 9 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0100 0.0261 0.0002 0.9318 0.3619 0.0000 -0.0002 78. (0.00004) RY*( 7) C 9 s( 0.67%)p15.48( 10.30%)d99.99( 89.04%) 79. (0.00003) RY*( 8) C 9 s( 97.35%)p 0.00( 0.17%)d 0.03( 2.48%) 80. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 8.95%)d10.17( 91.05%) 81. (0.00001) RY*(10) C 9 s( 3.46%)p 0.13( 0.44%)d27.77( 96.10%) 82. (0.00094) RY*( 1) H 10 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 -0.1216 -0.0233 0.0700 83. (0.00005) RY*( 2) H 10 s( 1.36%)p72.68( 98.64%) 84. (0.00005) RY*( 3) H 10 s( 0.43%)p99.99( 99.57%) 85. (0.00001) RY*( 4) H 10 s( 0.29%)p99.99( 99.71%) 86. (0.00094) RY*( 1) H 11 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 -0.1216 -0.0233 -0.0699 87. (0.00005) RY*( 2) H 11 s( 1.36%)p72.69( 98.64%) 88. (0.00005) RY*( 3) H 11 s( 0.43%)p99.99( 99.57%) 89. (0.00001) RY*( 4) H 11 s( 0.29%)p99.99( 99.71%) 90. (0.00309) RY*( 1) C 12 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0018 -0.0029 -0.1146 -0.0159 -0.7867 -0.0128 -0.5273 -0.0282 0.0284 0.1290 0.0625 0.2580 91. (0.00283) RY*( 2) C 12 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0070 -0.0035 0.0226 0.9457 -0.0032 -0.1208 0.0005 -0.0302 0.2312 -0.1822 0.0196 0.0496 0.0127 92. (0.00149) RY*( 3) C 12 s( 59.57%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7718 0.0035 0.0031 -0.0223 0.0268 -0.3306 -0.0378 0.5257 -0.0180 0.0041 -0.1137 -0.0344 0.0391 93. (0.00029) RY*( 4) C 12 s( 37.64%)p 1.56( 58.68%)d 0.10( 3.68%) 0.0000 0.0167 0.5870 0.1776 -0.0013 0.0362 -0.0200 0.4342 0.0291 -0.6290 0.0071 0.0019 -0.1510 -0.0761 0.0900 94. (0.00002) RY*( 5) C 12 s( 0.73%)p 7.86( 5.70%)d99.99( 93.57%) 95. (0.00002) RY*( 6) C 12 s( 0.14%)p22.56( 3.18%)d99.99( 96.68%) 96. (0.00002) RY*( 7) C 12 s( 3.54%)p 0.69( 2.44%)d26.57( 94.02%) 97. (0.00001) RY*( 8) C 12 s( 1.07%)p 0.72( 0.78%)d91.56( 98.15%) 98. (0.00002) RY*( 9) C 12 s( 3.66%)p 1.72( 6.29%)d24.58( 90.05%) 99. (0.00000) RY*(10) C 12 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.09%) 100. (0.00048) RY*( 1) H 13 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0274 -0.0327 0.0120 101. (0.00005) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 102. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 103. (0.00000) RY*( 4) H 13 s( 0.25%)p99.99( 99.75%) 104. (0.00050) RY*( 1) H 14 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0014 0.0108 0.0408 105. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 106. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 107. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 108. (0.00062) RY*( 1) H 15 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0124 -0.0358 0.0169 109. (0.00006) RY*( 2) H 15 s( 0.12%)p99.99( 99.88%) 110. (0.00005) RY*( 3) H 15 s( 0.02%)p99.99( 99.98%) 111. (0.00001) RY*( 4) H 15 s( 0.09%)p99.99( 99.91%) 112. (0.00075) RY*( 1) N 16 s( 71.94%)p 0.10( 6.87%)d 0.29( 21.18%) 0.0000 0.0011 0.8482 -0.0030 -0.0045 0.2230 0.0009 0.1378 0.0000 0.0000 0.2736 0.0000 0.0000 -0.3471 -0.1286 113. (0.00075) RY*( 2) N 16 s( 0.00%)p 1.00( 23.81%)d 3.20( 76.19%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0070 -0.4879 0.0000 0.7607 -0.4281 0.0000 0.0004 114. (0.00068) RY*( 3) N 16 s( 14.58%)p 0.02( 0.24%)d 5.84( 85.18%) 0.0000 0.0008 0.3812 0.0224 -0.0008 -0.0348 0.0074 -0.0334 0.0000 -0.0001 -0.0472 -0.0006 -0.0002 0.5991 0.7005 115. (0.00065) RY*( 4) N 16 s( 0.00%)p 1.00( 10.05%)d 8.95( 89.95%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0163 0.3166 -0.0001 0.6113 0.7252 0.0000 0.0008 116. (0.00061) RY*( 5) N 16 s( 5.11%)p 7.65( 39.11%)d10.90( 55.77%) 0.0000 0.0008 0.2232 -0.0362 -0.0101 -0.3902 -0.0127 -0.4885 0.0000 0.0003 0.2048 0.0005 0.0002 0.4653 -0.5470 117. (0.00057) RY*( 6) N 16 s( 6.35%)p 0.42( 2.66%)d14.33( 91.00%) 0.0000 0.0000 0.2511 0.0210 0.0183 0.1034 -0.0114 0.1241 0.0000 0.0000 -0.8944 0.0002 0.0000 0.1360 -0.3027 118. (0.00040) RY*( 7) N 16 s( 1.65%)p32.38( 53.55%)d27.08( 44.80%) 0.0000 0.0003 0.1153 -0.0570 0.0046 -0.3064 0.0101 -0.6645 0.0000 0.0002 -0.2823 -0.0002 -0.0001 -0.5181 0.3160 119. (0.00022) RY*( 8) N 16 s( 0.00%)p 1.00( 66.18%)d 0.51( 33.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 -0.0092 0.8135 0.0001 0.2184 -0.5390 0.0000 0.0001 120. (0.00021) RY*( 9) N 16 s( 0.92%)p99.99( 97.21%)d 2.03( 1.87%) 0.0000 0.0031 0.0954 0.0095 0.0035 -0.8316 0.0015 0.5296 0.0000 -0.0003 -0.0283 -0.0001 0.0001 -0.1279 0.0392 121. (0.00001) RY*(10) N 16 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 122. (0.01851) RY*( 1) C 17 s( 17.98%)p 4.53( 81.39%)d 0.03( 0.63%) 0.0000 0.0440 0.4155 -0.0725 -0.0589 0.7990 -0.0231 0.4142 0.0000 -0.0001 0.0486 0.0000 0.0000 0.0482 -0.0399 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.44%)d 0.17( 14.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0236 0.9240 0.0001 0.3170 0.2125 -0.0001 -0.0001 124. (0.00211) RY*( 3) C 17 s( 15.14%)p 5.25( 79.46%)d 0.36( 5.40%) 0.0000 -0.0184 0.3816 0.0734 -0.0336 -0.5541 0.0170 0.6972 0.0000 -0.0002 0.1679 -0.0001 0.0000 -0.1602 0.0127 125. (0.00086) RY*( 4) C 17 s( 67.55%)p 0.32( 21.73%)d 0.16( 10.72%) 0.0000 -0.0087 0.7569 0.3201 -0.0281 -0.1324 -0.0161 -0.4458 0.0000 0.0001 -0.2553 0.0001 0.0001 0.2050 -0.0027 126. (0.00009) RY*( 5) C 17 s( 66.85%)p 0.06( 4.04%)d 0.44( 29.11%) 127. (0.00003) RY*( 6) C 17 s( 0.00%)p 1.00( 7.01%)d13.26( 92.99%) 128. (0.00002) RY*( 7) C 17 s( 23.26%)p 0.28( 6.57%)d 3.02( 70.17%) 129. (0.00001) RY*( 8) C 17 s( 8.94%)p 0.68( 6.10%)d 9.50( 84.96%) 130. (0.00001) RY*( 9) C 17 s( 0.00%)p 1.00( 7.61%)d12.15( 92.39%) 131. (0.00000) RY*(10) C 17 s( 0.22%)p 3.86( 0.86%)d99.99( 98.91%) 132. (0.00222) RY*( 1) N 18 s( 72.03%)p 0.38( 27.08%)d 0.01( 0.89%) 0.0000 0.0254 0.8481 0.0180 0.0314 -0.3753 0.0183 -0.3587 0.0000 0.0001 -0.0352 0.0000 0.0000 -0.0771 0.0411 133. (0.00016) RY*( 2) N 18 s( 21.23%)p 2.90( 61.55%)d 0.81( 17.22%) 0.0000 -0.0221 0.4449 -0.1177 0.0034 0.7699 0.0008 0.1507 0.0000 0.0000 0.3233 -0.0001 0.0000 0.1526 -0.2107 134. (0.00002) RY*( 3) N 18 s( 6.62%)p12.57( 83.24%)d 1.53( 10.14%) 135. (0.00000) RY*( 4) N 18 s( 96.03%)p 0.04( 3.88%)d 0.00( 0.09%) 136. (0.00001) RY*( 5) N 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 137. (0.00000) RY*( 6) N 18 s( 2.82%)p 4.21( 11.88%)d30.19( 85.29%) 138. (0.00000) RY*( 7) N 18 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 139. (0.00000) RY*( 8) N 18 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 140. (0.00000) RY*( 9) N 18 s( 0.41%)p21.83( 8.96%)d99.99( 90.63%) 141. (0.00000) RY*(10) N 18 s( 0.77%)p 5.64( 4.33%)d99.99( 94.91%) 142. (0.00443) BD*( 1) C 1 - H 2 ( 36.52%) 0.6043* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.0569 0.0020 -0.5150 0.0250 0.6830 0.0117 -0.0019 0.0023 0.0200 0.0089 -0.0065 ( 63.48%) -0.7968* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0012 0.0096 -0.0211 143. (0.00412) BD*( 1) C 1 - H 3 ( 36.34%) 0.6028* C 1 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 -0.6589 0.0134 0.5464 0.0062 -0.0307 0.0220 0.0184 -0.0040 0.0033 -0.0058 0.0110 ( 63.66%) -0.7979* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0160 -0.0164 -0.0032 144. (0.00555) BD*( 1) C 1 - H 4 ( 35.86%) 0.5988* C 1 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.7481 0.0135 -0.4119 -0.0088 0.0176 -0.0227 0.0149 -0.0039 -0.0022 0.0121 -0.0110 ( 64.14%) -0.8009* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0192 0.0130 0.0033 145. (0.01787) BD*( 1) C 1 - N 16 ( 66.88%) 0.8178* C 1 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.0436 -0.0037 -0.5141 -0.0215 -0.7268 -0.0328 -0.0018 -0.0029 -0.0336 0.0117 -0.0204 ( 33.12%) -0.5755* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.0509 -0.0011 0.4938 0.0009 0.7069 -0.0008 -0.0011 -0.0019 -0.0140 0.0045 -0.0092 146. (0.00470) BD*( 1) C 5 - H 6 ( 36.45%) 0.6037* C 5 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.0234 -0.0248 -0.4835 -0.0045 0.7068 -0.0116 0.0018 -0.0020 0.0177 0.0057 -0.0133 ( 63.55%) -0.7972* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0141 -0.0177 147. (0.00470) BD*( 1) C 5 - H 7 ( 36.45%) 0.6037* C 5 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.0232 -0.0248 -0.4837 -0.0045 -0.7067 0.0116 0.0018 0.0021 -0.0177 0.0057 -0.0133 ( 63.55%) -0.7972* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0141 0.0177 148. (0.00406) BD*( 1) C 5 - H 8 ( 36.19%) 0.6015* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 -0.6315 -0.0112 0.5788 -0.0241 -0.0002 0.0000 0.0196 0.0000 0.0000 0.0024 0.0110 ( 63.81%) -0.7988* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0197 -0.0122 0.0000 149. (0.01630) BD*( 1) C 5 - N 16 ( 66.64%) 0.8163* C 5 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.7720 -0.0313 -0.4418 -0.0219 -0.0001 0.0000 0.0302 0.0000 0.0000 0.0178 -0.0207 ( 33.36%) -0.5776* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 0.0000 0.7474 0.0013 0.4346 -0.0041 0.0001 0.0000 0.0136 0.0000 0.0000 0.0068 -0.0094 150. (0.01270) BD*( 1) C 9 - H 10 ( 34.60%) 0.5882* C 9 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.0962 0.0139 -0.4788 -0.0127 -0.7066 0.0193 -0.0025 -0.0019 -0.0161 0.0037 -0.0132 ( 65.40%) -0.8087* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0007 0.0153 0.0180 151. (0.01270) BD*( 1) C 9 - H 11 ( 34.60%) 0.5882* C 9 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.0962 0.0139 -0.4785 -0.0127 0.7068 -0.0193 -0.0025 0.0019 0.0161 0.0037 -0.0132 ( 65.40%) -0.8087* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0007 0.0152 -0.0180 152. (0.04330) BD*( 1) C 9 - N 16 ( 64.52%) 0.8033* C 9 s( 20.82%)p 3.80( 79.04%)d 0.01( 0.14%) 0.0000 -0.4558 0.0205 0.0000 -0.6428 -0.0249 0.6135 0.0174 -0.0001 0.0000 0.0320 0.0000 0.0000 0.0011 0.0197 ( 35.48%) -0.5956* N 16 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 -0.4907 0.0010 -0.0003 0.6601 -0.0021 -0.5684 -0.0038 0.0001 0.0000 0.0166 0.0000 0.0000 -0.0024 0.0097 153. (0.02336) BD*( 1) C 9 - C 17 ( 48.65%) 0.6975* C 9 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5196 -0.0093 0.0016 -0.7524 -0.0109 -0.4035 0.0128 0.0001 0.0000 0.0205 0.0000 0.0000 0.0105 -0.0126 ( 51.35%) -0.7166* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 0.7202 0.0407 0.0020 0.6223 -0.0128 0.3030 0.0093 -0.0001 0.0000 0.0114 0.0000 0.0000 0.0124 -0.0105 154. (0.00412) BD*( 1) C 12 - H 13 ( 36.34%) 0.6028* C 12 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 -0.6589 0.0134 0.5464 0.0062 0.0304 -0.0220 0.0184 0.0040 -0.0033 -0.0058 0.0110 ( 63.66%) -0.7979* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0160 -0.0164 0.0032 155. (0.00443) BD*( 1) C 12 - H 14 ( 36.52%) 0.6043* C 12 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.0568 0.0020 -0.5151 0.0250 -0.6830 -0.0117 -0.0019 -0.0023 -0.0200 0.0090 -0.0065 ( 63.48%) -0.7968* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0012 0.0096 0.0211 156. (0.00556) BD*( 1) C 12 - H 15 ( 35.86%) 0.5988* C 12 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.7482 0.0135 -0.4119 -0.0088 -0.0178 0.0227 0.0149 0.0039 0.0022 0.0121 -0.0110 ( 64.14%) -0.8009* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0192 0.0130 -0.0033 157. (0.01787) BD*( 1) C 12 - N 16 ( 66.88%) 0.8178* C 12 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.0438 -0.0037 -0.5140 -0.0215 0.7269 0.0328 -0.0018 0.0029 0.0336 0.0117 -0.0204 ( 33.12%) -0.5755* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.0511 -0.0011 0.4937 0.0009 -0.7070 0.0008 -0.0011 0.0019 0.0140 0.0045 -0.0092 158. (0.00989) BD*( 1) C 17 - N 18 ( 57.32%) 0.7571* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.6290 -0.0592 -0.3471 -0.0265 0.0001 0.0000 0.0114 0.0000 0.0000 0.0068 -0.0084 ( 42.68%) -0.6533* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.6637 0.0069 0.3231 0.0044 -0.0001 0.0000 0.0412 0.0000 0.0000 0.0315 -0.0303 159. (0.02867) BD*( 2) C 17 - N 18 ( 52.87%) 0.7271* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.9996 -0.0159 0.0000 -0.0193 -0.0134 0.0000 0.0000 ( 47.13%) -0.6865* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.9979 0.0143 0.0000 0.0574 0.0278 0.0000 0.0000 160. (0.01519) BD*( 3) C 17 - N 18 ( 50.64%) 0.7116* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0256 -0.0157 -0.0026 -0.4601 0.0087 0.8868 -0.0209 -0.0002 0.0000 -0.0102 0.0000 0.0000 0.0174 0.0011 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.45( 0.40%) 0.0000 0.0160 -0.0026 0.0004 -0.4498 -0.0058 0.8906 0.0143 -0.0002 0.0000 0.0386 0.0000 0.0000 -0.0506 0.0003 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 11. BD ( 1) C 9 - N 16 90.0 318.1 90.0 316.6 1.4 -- -- -- 17. BD ( 1) C 17 - N 18 90.0 207.5 90.0 208.5 1.0 90.0 26.0 1.5 18. BD ( 2) C 17 - N 18 90.0 207.5 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 3) C 17 - N 18 90.0 207.5 90.0 117.5 90.0 90.0 116.7 89.2 27. LP ( 1) N 18 -- -- 90.0 207.6 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /157. BD*( 1) C 12 - N 16 2.59 0.77 0.040 2. BD ( 1) C 1 - H 3 /152. BD*( 1) C 9 - N 16 3.00 0.74 0.042 3. BD ( 1) C 1 - H 4 /149. BD*( 1) C 5 - N 16 2.58 0.76 0.040 4. BD ( 1) C 1 - N 16 / 51. RY*( 2) C 5 0.95 1.60 0.035 4. BD ( 1) C 1 - N 16 / 72. RY*( 1) C 9 1.22 1.81 0.042 4. BD ( 1) C 1 - N 16 / 90. RY*( 1) C 12 1.27 1.59 0.040 4. BD ( 1) C 1 - N 16 /147. BD*( 1) C 5 - H 7 1.06 1.18 0.032 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 5 - N 16 0.71 0.96 0.023 4. BD ( 1) C 1 - N 16 /150. BD*( 1) C 9 - H 10 0.99 1.17 0.030 4. BD ( 1) C 1 - N 16 /152. BD*( 1) C 9 - N 16 0.56 0.94 0.021 4. BD ( 1) C 1 - N 16 /155. BD*( 1) C 12 - H 14 1.01 1.19 0.031 4. BD ( 1) C 1 - N 16 /157. BD*( 1) C 12 - N 16 0.64 0.96 0.022 5. BD ( 1) C 5 - H 6 /157. BD*( 1) C 12 - N 16 2.55 0.77 0.040 6. BD ( 1) C 5 - H 7 /145. BD*( 1) C 1 - N 16 2.55 0.77 0.040 7. BD ( 1) C 5 - H 8 /152. BD*( 1) C 9 - N 16 2.64 0.74 0.040 8. BD ( 1) C 5 - N 16 / 29. RY*( 2) C 1 0.82 1.60 0.032 8. BD ( 1) C 5 - N 16 / 73. RY*( 2) C 9 1.13 1.57 0.038 8. BD ( 1) C 5 - N 16 / 91. RY*( 2) C 12 0.82 1.60 0.032 8. BD ( 1) C 5 - N 16 /144. BD*( 1) C 1 - H 4 1.05 1.20 0.032 8. BD ( 1) C 5 - N 16 /145. BD*( 1) C 1 - N 16 0.68 0.97 0.023 8. BD ( 1) C 5 - N 16 /152. BD*( 1) C 9 - N 16 0.71 0.94 0.023 8. BD ( 1) C 5 - N 16 /153. BD*( 1) C 9 - C 17 1.59 1.18 0.039 8. BD ( 1) C 5 - N 16 /156. BD*( 1) C 12 - H 15 1.05 1.20 0.032 8. BD ( 1) C 5 - N 16 /157. BD*( 1) C 12 - N 16 0.68 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. RY*( 2) C 17 1.12 1.45 0.036 9. BD ( 1) C 9 - H 10 /145. BD*( 1) C 1 - N 16 2.64 0.78 0.041 9. BD ( 1) C 9 - H 10 /153. BD*( 1) C 9 - C 17 0.97 0.99 0.028 9. BD ( 1) C 9 - H 10 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 9. BD ( 1) C 9 - H 10 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 9. BD ( 1) C 9 - H 10 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 10. BD ( 1) C 9 - H 11 /123. RY*( 2) C 17 1.12 1.45 0.036 10. BD ( 1) C 9 - H 11 /153. BD*( 1) C 9 - C 17 0.97 0.99 0.028 10. BD ( 1) C 9 - H 11 /157. BD*( 1) C 12 - N 16 2.64 0.78 0.041 10. BD ( 1) C 9 - H 11 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 10. BD ( 1) C 9 - H 11 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 10. BD ( 1) C 9 - H 11 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 11. BD ( 1) C 9 - N 16 / 29. RY*( 2) C 1 0.86 1.60 0.033 11. BD ( 1) C 9 - N 16 / 50. RY*( 1) C 5 1.30 1.60 0.041 11. BD ( 1) C 9 - N 16 / 91. RY*( 2) C 12 0.86 1.60 0.033 11. BD ( 1) C 9 - N 16 /124. RY*( 3) C 17 0.61 1.62 0.028 11. BD ( 1) C 9 - N 16 /143. BD*( 1) C 1 - H 3 0.95 1.19 0.030 11. BD ( 1) C 9 - N 16 /145. BD*( 1) C 1 - N 16 0.53 0.97 0.020 11. BD ( 1) C 9 - N 16 /148. BD*( 1) C 5 - H 8 0.97 1.19 0.031 11. BD ( 1) C 9 - N 16 /154. BD*( 1) C 12 - H 13 0.95 1.19 0.030 11. BD ( 1) C 9 - N 16 /157. BD*( 1) C 12 - N 16 0.53 0.97 0.020 11. BD ( 1) C 9 - N 16 /158. BD*( 1) C 17 - N 18 2.05 1.64 0.052 11. BD ( 1) C 9 - N 16 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 12. BD ( 1) C 9 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 12. BD ( 1) C 9 - C 17 /149. BD*( 1) C 5 - N 16 1.53 0.96 0.034 12. BD ( 1) C 9 - C 17 /150. BD*( 1) C 9 - H 10 0.61 1.16 0.024 12. BD ( 1) C 9 - C 17 /151. BD*( 1) C 9 - H 11 0.61 1.16 0.024 12. BD ( 1) C 9 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 13. BD ( 1) C 12 - H 13 /152. BD*( 1) C 9 - N 16 3.00 0.74 0.042 14. BD ( 1) C 12 - H 14 /145. BD*( 1) C 1 - N 16 2.59 0.77 0.040 15. BD ( 1) C 12 - H 15 /149. BD*( 1) C 5 - N 16 2.58 0.76 0.040 16. BD ( 1) C 12 - N 16 / 28. RY*( 1) C 1 1.27 1.59 0.040 16. BD ( 1) C 12 - N 16 / 51. RY*( 2) C 5 0.95 1.60 0.035 16. BD ( 1) C 12 - N 16 / 72. RY*( 1) C 9 1.22 1.81 0.042 16. BD ( 1) C 12 - N 16 /142. BD*( 1) C 1 - H 2 1.01 1.19 0.031 16. BD ( 1) C 12 - N 16 /145. BD*( 1) C 1 - N 16 0.64 0.96 0.022 16. BD ( 1) C 12 - N 16 /146. BD*( 1) C 5 - H 6 1.06 1.18 0.032 16. BD ( 1) C 12 - N 16 /149. BD*( 1) C 5 - N 16 0.71 0.96 0.023 16. BD ( 1) C 12 - N 16 /151. BD*( 1) C 9 - H 11 0.99 1.17 0.030 16. BD ( 1) C 12 - N 16 /152. BD*( 1) C 9 - N 16 0.56 0.94 0.021 17. BD ( 1) C 17 - N 18 / 74. RY*( 3) C 9 0.54 2.41 0.032 17. BD ( 1) C 17 - N 18 /122. RY*( 1) C 17 1.17 1.74 0.040 17. BD ( 1) C 17 - N 18 /153. BD*( 1) C 9 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /150. BD*( 1) C 9 - H 10 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /151. BD*( 1) C 9 - H 11 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 / 75. RY*( 4) C 9 0.50 1.69 0.026 19. BD ( 3) C 17 - N 18 /150. BD*( 1) C 9 - H 10 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /151. BD*( 1) C 9 - H 11 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /152. BD*( 1) C 9 - N 16 6.38 0.53 0.052 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.53 10.76 0.068 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.54 10.76 0.068 20. CR ( 1) C 1 / 46. RY*( 1) H 4 0.62 10.81 0.073 21. CR ( 1) C 5 / 60. RY*( 1) H 6 0.54 10.77 0.068 21. CR ( 1) C 5 / 64. RY*( 1) H 7 0.54 10.77 0.068 21. CR ( 1) C 5 / 68. RY*( 1) H 8 0.55 10.76 0.069 22. CR ( 1) C 9 / 82. RY*( 1) H 10 0.56 10.82 0.069 22. CR ( 1) C 9 / 86. RY*( 1) H 11 0.56 10.82 0.069 22. CR ( 1) C 9 /120. RY*( 9) N 16 0.74 11.12 0.081 22. CR ( 1) C 9 /122. RY*( 1) C 17 1.23 10.86 0.104 22. CR ( 1) C 9 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 23. CR ( 1) C 12 /100. RY*( 1) H 13 0.54 10.76 0.068 23. CR ( 1) C 12 /104. RY*( 1) H 14 0.53 10.76 0.068 23. CR ( 1) C 12 /108. RY*( 1) H 15 0.62 10.81 0.073 24. CR ( 1) N 16 / 30. RY*( 3) C 1 0.78 15.39 0.098 24. CR ( 1) N 16 / 52. RY*( 3) C 5 0.76 15.43 0.097 24. CR ( 1) N 16 / 92. RY*( 3) C 12 0.78 15.39 0.098 25. CR ( 1) C 17 / 73. RY*( 2) C 9 1.10 10.92 0.098 25. CR ( 1) C 17 /132. RY*( 1) N 18 0.91 11.82 0.093 25. CR ( 1) C 17 /133. RY*( 2) N 18 0.85 11.40 0.088 25. CR ( 1) C 17 /158. BD*( 1) C 17 - N 18 0.74 10.99 0.081 26. CR ( 1) N 18 /122. RY*( 1) C 17 6.68 14.77 0.282 26. CR ( 1) N 18 /153. BD*( 1) C 9 - C 17 4.76 14.50 0.236 27. LP ( 1) N 18 /122. RY*( 1) C 17 16.69 1.20 0.127 27. LP ( 1) N 18 /126. RY*( 5) C 17 0.81 4.49 0.054 27. LP ( 1) N 18 /153. BD*( 1) C 9 - C 17 12.71 0.94 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11N2) 1. BD ( 1) C 1 - H 2 1.99102 -0.72199 157(v) 2. BD ( 1) C 1 - H 3 1.98976 -0.72135 152(v) 3. BD ( 1) C 1 - H 4 1.98996 -0.72016 149(v) 4. BD ( 1) C 1 - N 16 1.98447 -0.92014 90(v),72(v),147(v),155(v) 150(v),51(v),149(g),157(g) 152(g) 5. BD ( 1) C 5 - H 6 1.99104 -0.72680 157(v) 6. BD ( 1) C 5 - H 7 1.99104 -0.72680 145(v) 7. BD ( 1) C 5 - H 8 1.98974 -0.72526 152(v) 8. BD ( 1) C 5 - N 16 1.98350 -0.92283 153(v),73(v),144(v),156(v) 29(v),91(v),152(g),145(g) 157(g) 9. BD ( 1) C 9 - H 10 1.97039 -0.74002 159(v),158(v),145(v),123(v) 160(v),153(g) 10. BD ( 1) C 9 - H 11 1.97039 -0.74002 159(v),158(v),157(v),123(v) 160(v),153(g) 11. BD ( 1) C 9 - N 16 1.97747 -0.92424 160(v),158(v),50(v),148(v) 143(v),154(v),29(v),91(v) 124(v),145(g),157(g) 12. BD ( 1) C 9 - C 17 1.98885 -0.91560 158(g),132(v),149(v),150(g) 151(g) 13. BD ( 1) C 12 - H 13 1.98976 -0.72135 152(v) 14. BD ( 1) C 12 - H 14 1.99102 -0.72198 145(v) 15. BD ( 1) C 12 - H 15 1.98996 -0.72016 149(v) 16. BD ( 1) C 12 - N 16 1.98447 -0.92014 28(v),72(v),146(v),142(v) 151(v),51(v),149(g),145(g) 152(g) 17. BD ( 1) C 17 - N 18 1.99595 -1.21722 153(g),122(g),74(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50922 150(v),151(v) 19. BD ( 3) C 17 - N 18 1.96828 -0.50996 152(v),150(v),151(v),75(v) 20. CR ( 1) C 1 1.99945 -10.30162 46(v),42(v),38(v) 21. CR ( 1) C 5 1.99946 -10.30705 68(v),60(v),64(v) 22. CR ( 1) C 9 1.99915 -10.34250 158(v),122(v),120(v),82(v) 86(v) 23. CR ( 1) C 12 1.99945 -10.30162 108(v),100(v),104(v) 24. CR ( 1) N 16 1.99949 -14.50021 30(v),92(v),52(v) 25. CR ( 1) C 17 1.99940 -10.27372 73(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25137 122(v),153(v) 27. LP ( 1) N 18 1.96784 -0.68177 122(v),153(v),126(v) 28. RY*( 1) C 1 0.00309 0.66732 29. RY*( 2) C 1 0.00283 0.67226 30. RY*( 3) C 1 0.00149 0.89011 31. RY*( 4) C 1 0.00029 0.83120 32. RY*( 5) C 1 0.00002 2.20340 33. RY*( 6) C 1 0.00002 1.83007 34. RY*( 7) C 1 0.00002 2.11207 35. RY*( 8) C 1 0.00001 1.97544 36. RY*( 9) C 1 0.00002 2.07584 37. RY*( 10) C 1 0.00000 3.83415 38. RY*( 1) H 2 0.00050 0.46294 39. RY*( 2) H 2 0.00006 2.16411 40. RY*( 3) H 2 0.00005 2.14669 41. RY*( 4) H 2 0.00000 2.76600 42. RY*( 1) H 3 0.00048 0.46249 43. RY*( 2) H 3 0.00005 2.16547 44. RY*( 3) H 3 0.00005 2.14719 45. RY*( 4) H 3 0.00000 2.76652 46. RY*( 1) H 4 0.00062 0.50556 47. RY*( 2) H 4 0.00006 2.18103 48. RY*( 3) H 4 0.00005 2.16959 49. RY*( 4) H 4 0.00001 2.75528 50. RY*( 1) C 5 0.00310 0.67159 51. RY*( 2) C 5 0.00304 0.67760 52. RY*( 3) C 5 0.00137 0.93124 53. RY*( 4) C 5 0.00027 0.82956 54. RY*( 5) C 5 0.00002 2.12014 55. RY*( 6) C 5 0.00001 1.80888 56. RY*( 7) C 5 0.00001 2.19233 57. RY*( 8) C 5 0.00002 1.86325 58. RY*( 9) C 5 0.00001 2.13788 59. RY*( 10) C 5 0.00000 3.86303 60. RY*( 1) H 6 0.00051 0.46155 61. RY*( 2) H 6 0.00005 2.15114 62. RY*( 3) H 6 0.00005 2.15462 63. RY*( 4) H 6 0.00000 2.75750 64. RY*( 1) H 7 0.00051 0.46156 65. RY*( 2) H 7 0.00005 2.15114 66. RY*( 3) H 7 0.00005 2.15463 67. RY*( 4) H 7 0.00000 2.75750 68. RY*( 1) H 8 0.00046 0.45756 69. RY*( 2) H 8 0.00005 2.15433 70. RY*( 3) H 8 0.00006 2.15938 71. RY*( 4) H 8 0.00000 2.76456 72. RY*( 1) C 9 0.00384 0.88530 73. RY*( 2) C 9 0.00324 0.64949 74. RY*( 3) C 9 0.00182 1.19141 75. RY*( 4) C 9 0.00064 1.18460 76. RY*( 5) C 9 0.00037 1.33472 77. RY*( 6) C 9 0.00038 1.94408 78. RY*( 7) C 9 0.00004 1.99907 79. RY*( 8) C 9 0.00003 4.09670 80. RY*( 9) C 9 0.00001 1.97682 81. RY*( 10) C 9 0.00001 1.99087 82. RY*( 1) H 10 0.00094 0.47817 83. RY*( 2) H 10 0.00005 2.15889 84. RY*( 3) H 10 0.00005 2.19138 85. RY*( 4) H 10 0.00001 2.74346 86. RY*( 1) H 11 0.00094 0.47816 87. RY*( 2) H 11 0.00005 2.15894 88. RY*( 3) H 11 0.00005 2.19138 89. RY*( 4) H 11 0.00001 2.74345 90. RY*( 1) C 12 0.00309 0.66733 91. RY*( 2) C 12 0.00283 0.67229 92. RY*( 3) C 12 0.00149 0.89012 93. RY*( 4) C 12 0.00029 0.83118 94. RY*( 5) C 12 0.00002 2.20343 95. RY*( 6) C 12 0.00002 1.83003 96. RY*( 7) C 12 0.00002 2.11201 97. RY*( 8) C 12 0.00001 1.97548 98. RY*( 9) C 12 0.00002 2.07590 99. RY*( 10) C 12 0.00000 3.83415 100. RY*( 1) H 13 0.00048 0.46249 101. RY*( 2) H 13 0.00005 2.16547 102. RY*( 3) H 13 0.00005 2.14720 103. RY*( 4) H 13 0.00000 2.76652 104. RY*( 1) H 14 0.00050 0.46294 105. RY*( 2) H 14 0.00006 2.16413 106. RY*( 3) H 14 0.00005 2.14669 107. RY*( 4) H 14 0.00000 2.76601 108. RY*( 1) H 15 0.00062 0.50561 109. RY*( 2) H 15 0.00006 2.18106 110. RY*( 3) H 15 0.00005 2.16962 111. RY*( 4) H 15 0.00001 2.75525 112. RY*( 1) N 16 0.00075 1.51341 113. RY*( 2) N 16 0.00075 1.57220 114. RY*( 3) N 16 0.00068 1.71922 115. RY*( 4) N 16 0.00065 1.94759 116. RY*( 5) N 16 0.00061 1.72977 117. RY*( 6) N 16 0.00057 2.03445 118. RY*( 7) N 16 0.00040 1.26574 119. RY*( 8) N 16 0.00022 1.12424 120. RY*( 9) N 16 0.00021 0.77731 121. RY*( 10) N 16 0.00001 3.81916 122. RY*( 1) C 17 0.01851 0.52129 123. RY*( 2) C 17 0.00266 0.70694 124. RY*( 3) C 17 0.00211 0.69732 125. RY*( 4) C 17 0.00086 0.93506 126. RY*( 5) C 17 0.00009 3.80480 127. RY*( 6) C 17 0.00003 1.72132 128. RY*( 7) C 17 0.00002 2.41730 129. RY*( 8) C 17 0.00001 2.26282 130. RY*( 9) C 17 0.00001 1.86698 131. RY*( 10) C 17 0.00000 1.71776 132. RY*( 1) N 18 0.00222 1.54135 133. RY*( 2) N 18 0.00016 1.12179 134. RY*( 3) N 18 0.00002 0.98183 135. RY*( 4) N 18 0.00000 3.81603 136. RY*( 5) N 18 0.00001 0.64922 137. RY*( 6) N 18 0.00000 1.82089 138. RY*( 7) N 18 0.00000 1.69336 139. RY*( 8) N 18 0.00000 1.61323 140. RY*( 9) N 18 0.00000 1.68684 141. RY*( 10) N 18 0.00000 1.64814 142. BD*( 1) C 1 - H 2 0.00443 0.26688 143. BD*( 1) C 1 - H 3 0.00412 0.26949 144. BD*( 1) C 1 - H 4 0.00555 0.27688 145. BD*( 1) C 1 - N 16 0.01787 0.04441 146. BD*( 1) C 5 - H 6 0.00470 0.26296 147. BD*( 1) C 5 - H 7 0.00470 0.26296 148. BD*( 1) C 5 - H 8 0.00406 0.26675 149. BD*( 1) C 5 - N 16 0.01630 0.04343 150. BD*( 1) C 9 - H 10 0.01270 0.24912 151. BD*( 1) C 9 - H 11 0.01270 0.24912 152. BD*( 1) C 9 - N 16 0.04330 0.01937 153. BD*( 1) C 9 - C 17 0.02336 0.25338 154. BD*( 1) C 12 - H 13 0.00412 0.26949 155. BD*( 1) C 12 - H 14 0.00443 0.26688 156. BD*( 1) C 12 - H 15 0.00556 0.27688 157. BD*( 1) C 12 - N 16 0.01787 0.04441 158. BD*( 1) C 17 - N 18 0.00989 0.71770 159. BD*( 2) C 17 - N 18 0.02867 -0.07050 160. BD*( 3) C 17 - N 18 0.01519 -0.07046 ------------------------------- Total Lewis 53.68735 ( 99.4210%) Valence non-Lewis 0.23955 ( 0.4436%) Rydberg non-Lewis 0.07310 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-290|SP|RB3LYP|6-31G(d,p)|C5H11N2(1+)|JLS12| 16-Dec-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||N( CH3)3(CH2CN) optimistation||1,1|C,0,0.586137,-0.886961,-1.2374|H,0,0.6 56782,-0.250405,-2.11994|H,0,1.417692,-1.590898,-1.215894|H,0,-0.36226 6,-1.423494,-1.233639|C,0,1.974847,0.739228,0.00018|H,0,2.027105,1.359 841,-0.894808|H,0,2.026767,1.359997,0.895079|H,0,2.79146,0.017733,0.00 0397|C,0,-0.468298,1.001789,-0.000229|H,0,-0.353885,1.628885,0.888311| H,0,-0.35388,1.628506,-0.889036|C,0,0.585715,-0.886823,1.237467|H,0,1. 417233,-1.590814,1.216286|H,0,0.656133,-0.250178,2.119962|H,0,-0.36272 1,-1.423297,1.233473|N,0,0.666868,-0.01846,0.000001|C,0,-1.776776,0.35 435,-0.000078|N,0,-2.805462,-0.180881,0.000023||Version=EM64W-G09RevD. 01|State=1-A|HF=-306.3937703|RMSD=2.045e-009|Dipole=2.2325891,0.397773 2,-0.0000847|Quadrupole=-3.3502673,2.0270909,1.3231764,-1.3785066,0.00 02111,-0.0001039|PG=C01 [X(C5H11N2)]||@ OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 16 15:51:44 2014.