Entering Link 1 = C:\G09W\l1.exe PID= 3884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 23-Nov-2012 ****************************************** ----------------------------------------------------------- # ub3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ----------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=2/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; --------------------- NMe3CH2CN+popanalysis --------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.09735 0.3232 1.19394 H 1.18746 0.31637 1.16952 H -0.27551 1.34762 1.16943 H -0.25754 -0.18 2.09298 C -1.94247 -0.42001 0.01512 H -2.29272 0.61265 0.00698 H -2.31367 -0.95179 -0.86054 H -2.26923 -0.91949 0.92683 C 0.07945 -1.84799 0.01422 H -0.29714 -2.37503 -0.86202 H 1.16979 -1.83307 0.00659 H -0.28222 -2.32413 0.92526 C 0.07509 0.29228 -1.26236 H 1.16801 0.29806 -1.22582 H -0.28305 1.32483 -1.22341 C -0.38922 -0.36105 -2.48245 N -0.76896 -0.89569 -3.43883 N -0.42881 -0.42223 -0.01114 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097351 0.323200 1.193941 2 1 0 1.187459 0.316369 1.169516 3 1 0 -0.275505 1.347618 1.169433 4 1 0 -0.257536 -0.179995 2.092979 5 6 0 -1.942470 -0.420005 0.015117 6 1 0 -2.292724 0.612646 0.006979 7 1 0 -2.313665 -0.951794 -0.860538 8 1 0 -2.269227 -0.919485 0.926828 9 6 0 0.079450 -1.847989 0.014221 10 1 0 -0.297137 -2.375034 -0.862018 11 1 0 1.169792 -1.833070 0.006587 12 1 0 -0.282222 -2.324129 0.925259 13 6 0 0.075087 0.292279 -1.262358 14 1 0 1.168005 0.298057 -1.225818 15 1 0 -0.283048 1.324825 -1.223409 16 6 0 -0.389218 -0.361054 -2.482446 17 7 0 -0.768964 -0.895691 -3.438827 18 7 0 -0.428812 -0.422227 -0.011144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090403 0.000000 3 H 1.090438 1.789899 0.000000 4 H 1.089688 1.785265 1.785178 0.000000 5 C 2.470395 3.416334 2.689927 2.685911 0.000000 6 H 2.684235 3.681161 2.441445 3.020210 1.090464 7 H 3.414600 4.241135 3.682686 3.680571 1.089659 8 H 2.686318 3.678982 3.028785 2.440011 1.089710 9 C 2.471057 2.691995 3.416491 2.686447 2.475338 10 H 3.415122 3.684400 4.240920 3.681273 2.701597 11 H 2.685040 2.443932 3.682101 3.020423 3.418040 12 H 2.687865 3.031807 3.679863 2.441616 2.685232 13 C 2.456595 2.674315 2.673997 3.404698 2.491952 14 H 2.646161 2.395483 2.987060 3.643503 3.424995 15 H 2.644151 2.984202 2.392962 3.641918 2.707778 16 C 3.771044 4.035051 4.033449 4.580899 2.941749 17 N 4.868135 5.151068 5.148980 5.601309 3.678739 18 N 1.511535 2.133498 2.132983 2.124934 1.513887 6 7 8 9 10 6 H 0.000000 7 H 1.788993 0.000000 8 H 1.787204 1.788210 0.000000 9 C 3.417892 2.700994 2.685378 0.000000 10 H 3.696452 2.468198 3.034424 1.089674 0.000000 11 H 4.239168 3.696353 3.675368 1.090471 1.788877 12 H 3.675596 3.033008 2.433355 1.089728 1.788064 13 C 2.705620 2.723107 3.428807 2.492071 2.722753 14 H 3.687194 3.717201 4.234484 2.707058 3.069920 15 H 2.461676 3.072145 3.688544 3.424891 3.717494 16 C 3.281564 2.585161 3.933119 2.943463 2.586577 17 N 4.058387 3.006131 4.616308 3.681062 3.008491 18 N 2.132008 2.134147 2.124661 1.513860 2.134193 11 12 13 14 15 11 H 0.000000 12 H 1.787020 0.000000 13 C 2.706605 3.429129 0.000000 14 H 2.461814 3.688652 1.093544 0.000000 15 H 3.687267 4.234577 1.093585 1.777586 0.000000 16 C 3.285214 3.934154 1.459807 2.106771 2.106807 17 N 4.063045 4.617640 2.619296 3.174003 3.174096 18 N 2.132212 2.124987 1.526424 2.131682 2.131437 16 17 18 16 C 0.000000 17 N 1.159616 0.000000 18 N 2.472376 3.476907 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4760733 1.7560696 1.7394633 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8993105941 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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(UB3LYP) = -306.393766636 A.U. after 14 cycles Convg = 0.4405D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66833 -14.51516 -10.47139 -10.42987 -10.42458 Alpha occ. eigenvalues -- -10.42457 -10.40307 -1.21471 -1.07876 -0.97238 Alpha occ. eigenvalues -- -0.94006 -0.93745 -0.83531 -0.74406 -0.72364 Alpha occ. eigenvalues -- -0.71783 -0.66918 -0.65223 -0.61721 -0.60860 Alpha occ. eigenvalues -- -0.60036 -0.59336 -0.59178 -0.59114 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18187 -0.14120 -0.12380 -0.08300 -0.07811 Alpha virt. eigenvalues -- -0.07103 -0.06117 -0.04145 -0.03694 -0.03557 Alpha virt. eigenvalues -- -0.02099 -0.02023 -0.01671 0.00409 0.01295 Alpha virt. eigenvalues -- 0.02380 0.03356 0.03903 0.17195 0.27887 Alpha virt. eigenvalues -- 0.27961 0.28841 0.29386 0.34987 0.36067 Alpha virt. eigenvalues -- 0.39368 0.41888 0.44264 0.47135 0.49051 Alpha virt. eigenvalues -- 0.51994 0.52644 0.54755 0.57855 0.58832 Alpha virt. eigenvalues -- 0.60945 0.61897 0.63649 0.64210 0.66893 Alpha virt. eigenvalues -- 0.68207 0.68248 0.69537 0.71476 0.72653 Alpha virt. eigenvalues -- 0.73284 0.74516 0.77614 0.77822 0.80152 Alpha virt. eigenvalues -- 0.81857 0.82386 0.99779 1.02745 1.09775 Alpha virt. eigenvalues -- 1.24635 1.25261 1.26137 1.26325 1.29074 Alpha virt. eigenvalues -- 1.30708 1.34485 1.37087 1.45189 1.52359 Alpha virt. eigenvalues -- 1.55025 1.60012 1.60945 1.61386 1.63371 Alpha virt. eigenvalues -- 1.65760 1.66693 1.68730 1.68959 1.76402 Alpha virt. eigenvalues -- 1.77191 1.81552 1.81990 1.82644 1.83816 Alpha virt. eigenvalues -- 1.86034 1.86790 1.89068 1.89084 1.90511 Alpha virt. eigenvalues -- 1.90871 1.92017 1.94654 1.97180 2.07530 Alpha virt. eigenvalues -- 2.10276 2.11223 2.16822 2.20418 2.21350 Alpha virt. eigenvalues -- 2.31466 2.38778 2.40808 2.43305 2.43632 Alpha virt. eigenvalues -- 2.45520 2.46531 2.47925 2.49425 2.53348 Alpha virt. eigenvalues -- 2.61620 2.65546 2.67038 2.67458 2.71160 Alpha virt. eigenvalues -- 2.71239 2.73171 2.76838 2.80016 2.94408 Alpha virt. eigenvalues -- 2.99823 3.03125 3.03354 3.15001 3.19417 Alpha virt. eigenvalues -- 3.20220 3.21987 3.22345 3.23264 3.29889 Alpha virt. eigenvalues -- 3.31087 3.90475 3.97336 4.09741 4.30687 Alpha virt. eigenvalues -- 4.32289 4.33543 4.54467 Beta occ. eigenvalues -- -14.66833 -14.51516 -10.47139 -10.42987 -10.42458 Beta occ. eigenvalues -- -10.42457 -10.40307 -1.21471 -1.07876 -0.97238 Beta occ. eigenvalues -- -0.94006 -0.93745 -0.83531 -0.74406 -0.72364 Beta occ. eigenvalues -- -0.71783 -0.66918 -0.65223 -0.61721 -0.60860 Beta occ. eigenvalues -- -0.60036 -0.59336 -0.59178 -0.59114 -0.52554 Beta occ. eigenvalues -- -0.50892 -0.50047 Beta virt. eigenvalues -- -0.18187 -0.14120 -0.12380 -0.08300 -0.07811 Beta virt. eigenvalues -- -0.07103 -0.06117 -0.04145 -0.03694 -0.03557 Beta virt. eigenvalues -- -0.02099 -0.02023 -0.01671 0.00409 0.01295 Beta virt. eigenvalues -- 0.02380 0.03356 0.03903 0.17195 0.27887 Beta virt. eigenvalues -- 0.27961 0.28841 0.29386 0.34987 0.36067 Beta virt. eigenvalues -- 0.39368 0.41888 0.44264 0.47135 0.49051 Beta virt. eigenvalues -- 0.51994 0.52644 0.54755 0.57855 0.58832 Beta virt. eigenvalues -- 0.60945 0.61897 0.63649 0.64210 0.66893 Beta virt. eigenvalues -- 0.68207 0.68248 0.69537 0.71476 0.72653 Beta virt. eigenvalues -- 0.73284 0.74516 0.77614 0.77822 0.80152 Beta virt. eigenvalues -- 0.81857 0.82386 0.99779 1.02745 1.09775 Beta virt. eigenvalues -- 1.24635 1.25261 1.26137 1.26325 1.29074 Beta virt. eigenvalues -- 1.30708 1.34485 1.37087 1.45189 1.52359 Beta virt. eigenvalues -- 1.55025 1.60012 1.60945 1.61386 1.63371 Beta virt. eigenvalues -- 1.65760 1.66693 1.68730 1.68959 1.76402 Beta virt. eigenvalues -- 1.77191 1.81552 1.81990 1.82644 1.83816 Beta virt. eigenvalues -- 1.86034 1.86790 1.89068 1.89084 1.90511 Beta virt. eigenvalues -- 1.90871 1.92017 1.94654 1.97180 2.07530 Beta virt. eigenvalues -- 2.10276 2.11223 2.16822 2.20418 2.21350 Beta virt. eigenvalues -- 2.31466 2.38778 2.40808 2.43305 2.43632 Beta virt. eigenvalues -- 2.45520 2.46531 2.47925 2.49425 2.53348 Beta virt. eigenvalues -- 2.61620 2.65546 2.67038 2.67458 2.71160 Beta virt. eigenvalues -- 2.71239 2.73171 2.76838 2.80016 2.94408 Beta virt. eigenvalues -- 2.99823 3.03125 3.03354 3.15001 3.19417 Beta virt. eigenvalues -- 3.20220 3.21987 3.22345 3.23264 3.29889 Beta virt. eigenvalues -- 3.31087 3.90475 3.97336 4.09741 4.30687 Beta virt. eigenvalues -- 4.32289 4.33543 4.54467 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66833 -14.51516 -10.47139 -10.42987 -10.42458 1 1 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00057 2 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00025 3 2PX -0.00010 0.00000 -0.00001 -0.00030 -0.00008 4 2PY -0.00014 0.00000 -0.00001 -0.00042 0.00012 5 2PZ -0.00022 0.00000 0.00007 -0.00077 0.00000 6 3S -0.00008 -0.00002 0.00035 -0.01614 0.00110 7 3PX 0.00002 0.00001 0.00029 0.00039 0.00078 8 3PY 0.00004 0.00001 0.00040 0.00054 -0.00130 9 3PZ -0.00001 0.00000 -0.00014 0.00146 -0.00011 10 4XX 0.00004 0.00000 -0.00005 -0.00879 -0.00015 11 4YY 0.00007 0.00000 -0.00005 -0.00881 0.00003 12 4ZZ 0.00019 0.00001 0.00003 -0.00890 -0.00009 13 4XY 0.00005 0.00000 0.00001 -0.00003 -0.00002 14 4XZ 0.00009 0.00000 -0.00004 -0.00006 -0.00003 15 4YZ 0.00012 0.00000 -0.00006 -0.00008 0.00007 16 2 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00016 17 2S -0.00004 0.00000 -0.00039 0.00249 -0.00058 18 3PX 0.00003 0.00000 0.00001 0.00017 0.00000 19 3PY 0.00002 0.00000 -0.00002 -0.00003 0.00008 20 3PZ 0.00004 0.00000 0.00004 -0.00008 0.00000 21 3 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00009 22 2S -0.00004 0.00000 -0.00039 0.00250 0.00066 23 3PX 0.00001 0.00000 -0.00002 -0.00008 -0.00001 24 3PY 0.00004 0.00000 0.00000 0.00015 -0.00002 25 3PZ 0.00004 0.00000 0.00004 -0.00008 0.00001 26 4 H 1S -0.00002 0.00000 0.00003 -0.00006 -0.00010 27 2S -0.00003 0.00001 0.00016 0.00227 -0.00029 28 3PX 0.00001 0.00000 -0.00002 -0.00009 -0.00006 29 3PY 0.00002 0.00000 -0.00003 -0.00013 0.00008 30 3PZ 0.00005 0.00000 -0.00001 0.00010 0.00001 31 5 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.26236 32 2S -0.00003 -0.00002 -0.00046 -0.00045 -0.01355 33 2PX 0.00026 0.00000 -0.00008 -0.00007 -0.00030 34 2PY 0.00000 0.00000 -0.00011 -0.00008 0.00011 35 2PZ 0.00000 0.00000 0.00010 -0.00011 -0.00001 36 3S -0.00024 0.00011 0.00171 0.00150 0.00560 37 3PX -0.00008 0.00003 0.00078 0.00075 0.00088 38 3PY 0.00002 0.00001 0.00076 0.00081 -0.00126 39 3PZ -0.00001 -0.00004 -0.00105 0.00112 0.00001 40 4XX 0.00028 -0.00001 -0.00006 -0.00004 0.00231 41 4YY 0.00001 -0.00001 -0.00014 -0.00012 0.00225 42 4ZZ 0.00001 -0.00001 -0.00012 -0.00011 0.00220 43 4XY 0.00000 0.00000 0.00003 0.00006 -0.00010 44 4XZ 0.00000 0.00000 -0.00009 0.00008 0.00000 45 4YZ 0.00000 0.00000 -0.00005 0.00003 0.00000 46 6 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00007 47 2S -0.00005 -0.00001 -0.00043 -0.00049 -0.00009 48 3PX -0.00005 0.00000 -0.00005 -0.00005 0.00000 49 3PY 0.00001 0.00000 -0.00003 -0.00002 -0.00007 50 3PZ 0.00000 0.00000 0.00006 -0.00007 0.00000 51 7 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00011 52 2S -0.00001 -0.00004 -0.00035 0.00077 -0.00115 53 3PX -0.00005 0.00000 -0.00006 0.00000 -0.00004 54 3PY -0.00001 0.00000 -0.00006 0.00001 0.00009 55 3PZ -0.00001 -0.00001 0.00008 0.00003 0.00002 56 8 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00013 57 2S -0.00003 0.00001 0.00063 -0.00039 -0.00110 58 3PX -0.00005 0.00000 0.00000 -0.00004 -0.00004 59 3PY -0.00001 0.00000 0.00000 -0.00006 0.00009 60 3PZ 0.00001 0.00000 -0.00003 -0.00006 -0.00002 61 9 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.95774 62 2S -0.00002 -0.00002 -0.00046 -0.00045 0.04821 63 2PX -0.00008 0.00000 -0.00008 -0.00005 -0.00031 64 2PY 0.00025 0.00000 -0.00011 -0.00009 0.00086 65 2PZ 0.00000 0.00000 0.00010 -0.00011 0.00001 66 3S -0.00024 0.00011 0.00171 0.00149 -0.01552 67 3PX 0.00005 0.00000 0.00046 0.00051 0.00077 68 3PY -0.00007 0.00003 0.00099 0.00098 -0.00116 69 3PZ -0.00001 -0.00004 -0.00105 0.00112 0.00001 70 4XX 0.00004 -0.00001 -0.00015 -0.00014 -0.00851 71 4YY 0.00025 -0.00001 -0.00006 -0.00002 -0.00861 72 4ZZ 0.00001 -0.00001 -0.00012 -0.00011 -0.00847 73 4XY -0.00009 0.00000 -0.00001 0.00001 0.00008 74 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.00010 0.00009 0.00000 76 10 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00002 77 2S -0.00001 -0.00004 -0.00036 0.00076 0.00255 78 3PX 0.00001 0.00000 -0.00004 0.00001 -0.00010 79 3PY -0.00005 0.00000 -0.00007 0.00001 -0.00001 80 3PZ -0.00001 -0.00001 0.00008 0.00003 -0.00013 81 11 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00007 82 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00223 83 3PX 0.00003 0.00000 -0.00001 -0.00001 0.00017 84 3PY -0.00004 0.00000 -0.00005 -0.00005 0.00007 85 3PZ 0.00000 0.00000 0.00006 -0.00007 0.00000 86 12 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00002 87 2S -0.00003 0.00001 0.00064 -0.00039 0.00251 88 3PX 0.00001 0.00000 0.00000 -0.00004 -0.00010 89 3PY -0.00005 0.00000 0.00000 -0.00006 -0.00002 90 3PZ 0.00001 0.00000 -0.00003 -0.00006 0.00014 91 13 C 1S -0.00002 0.00004 0.99318 0.00003 0.00002 92 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00029 93 2PX -0.00008 -0.00009 -0.00045 -0.00003 -0.00011 94 2PY -0.00012 -0.00012 -0.00063 -0.00004 0.00015 95 2PZ 0.00021 -0.00021 0.00019 -0.00013 0.00000 96 3S 0.00041 -0.00145 -0.02389 -0.00166 0.00126 97 3PX -0.00011 0.00012 0.00201 0.00091 0.00099 98 3PY -0.00015 0.00016 0.00284 0.00129 -0.00149 99 3PZ -0.00011 0.00025 0.00199 0.00302 -0.00003 100 4XX 0.00002 0.00011 -0.00853 -0.00007 -0.00013 101 4YY 0.00005 0.00016 -0.00858 -0.00008 -0.00001 102 4ZZ 0.00019 0.00040 -0.00875 0.00003 -0.00008 103 4XY 0.00005 0.00008 -0.00007 -0.00002 -0.00001 104 4XZ -0.00008 0.00015 0.00004 -0.00003 0.00003 105 4YZ -0.00011 0.00021 0.00005 -0.00004 -0.00007 106 14 H 1S -0.00003 0.00004 0.00017 -0.00008 -0.00020 107 2S -0.00003 0.00008 0.00255 -0.00040 -0.00070 108 3PX 0.00003 0.00000 0.00015 0.00000 0.00001 109 3PY 0.00003 0.00000 -0.00012 -0.00006 0.00009 110 3PZ -0.00004 0.00000 -0.00001 -0.00012 0.00001 111 15 H 1S -0.00003 0.00004 0.00017 -0.00008 0.00013 112 2S -0.00003 0.00008 0.00256 -0.00040 0.00075 113 3PX 0.00002 0.00000 -0.00016 -0.00006 -0.00002 114 3PY 0.00004 0.00000 0.00010 -0.00002 -0.00004 115 3PZ -0.00004 0.00000 -0.00001 -0.00012 0.00000 116 16 C 1S 0.00001 0.00004 0.00223 -0.00010 -0.00007 117 2S 0.00009 0.00017 -0.00025 -0.00022 -0.00003 118 2PX 0.00000 0.00025 -0.00010 -0.00004 -0.00004 119 2PY 0.00001 0.00036 -0.00014 -0.00006 0.00003 120 2PZ 0.00000 0.00063 -0.00012 0.00001 -0.00008 121 3S -0.00029 -0.00193 0.00610 0.00156 -0.00021 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160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 4YY 0.00146 157 4ZZ -0.00008 0.00138 158 4XY 0.00000 0.00000 0.00110 159 4XZ 0.00000 0.00000 0.00000 0.00107 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00124 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99212 0.99606 0.99606 0.00000 2 2S 0.69527 0.34763 0.34763 0.00000 3 2PX 0.74210 0.37105 0.37105 0.00000 4 2PY 0.71658 0.35829 0.35829 0.00000 5 2PZ 0.63194 0.31597 0.31597 0.00000 6 3S 0.61003 0.30501 0.30501 0.00000 7 3PX 0.32131 0.16066 0.16066 0.00000 8 3PY 0.29217 0.14609 0.14609 0.00000 9 3PZ 0.19361 0.09680 0.09680 0.00000 10 4XX -0.00680 -0.00340 -0.00340 0.00000 11 4YY -0.00795 -0.00397 -0.00397 0.00000 12 4ZZ -0.00591 -0.00295 -0.00295 0.00000 13 4XY 0.00453 0.00227 0.00227 0.00000 14 4XZ 0.00572 0.00286 0.00286 0.00000 15 4YZ 0.00970 0.00485 0.00485 0.00000 16 2 H 1S 0.52537 0.26268 0.26268 0.00000 17 2S 0.27735 0.13867 0.13867 0.00000 18 3PX 0.00817 0.00408 0.00408 0.00000 19 3PY 0.00205 0.00103 0.00103 0.00000 20 3PZ 0.00170 0.00085 0.00085 0.00000 21 3 H 1S 0.52538 0.26269 0.26269 0.00000 22 2S 0.27741 0.13870 0.13870 0.00000 23 3PX 0.00268 0.00134 0.00134 0.00000 24 3PY 0.00754 0.00377 0.00377 0.00000 25 3PZ 0.00170 0.00085 0.00085 0.00000 26 4 H 1S 0.52432 0.26216 0.26216 0.00000 27 2S 0.27392 0.13696 0.13696 0.00000 28 3PX 0.00263 0.00131 0.00131 0.00000 29 3PY 0.00298 0.00149 0.00149 0.00000 30 3PZ 0.00634 0.00317 0.00317 0.00000 31 5 C 1S 1.99208 0.99604 0.99604 0.00000 32 2S 0.69459 0.34729 0.34729 0.00000 33 2PX 0.54961 0.27481 0.27481 0.00000 34 2PY 0.76825 0.38413 0.38413 0.00000 35 2PZ 0.77255 0.38628 0.38628 0.00000 36 3S 0.61501 0.30750 0.30750 0.00000 37 3PX 0.10458 0.05229 0.05229 0.00000 38 3PY 0.35252 0.17626 0.17626 0.00000 39 3PZ 0.35999 0.18000 0.18000 0.00000 40 4XX -0.00113 -0.00056 -0.00056 0.00000 41 4YY -0.00833 -0.00416 -0.00416 0.00000 42 4ZZ -0.00814 -0.00407 -0.00407 0.00000 43 4XY 0.00519 0.00260 0.00260 0.00000 44 4XZ 0.00505 0.00252 0.00252 0.00000 45 4YZ 0.00629 0.00314 0.00314 0.00000 46 6 H 1S 0.52552 0.26276 0.26276 0.00000 47 2S 0.27901 0.13951 0.13951 0.00000 48 3PX 0.00238 0.00119 0.00119 0.00000 49 3PY 0.00722 0.00361 0.00361 0.00000 50 3PZ 0.00228 0.00114 0.00114 0.00000 51 7 H 1S 0.52216 0.26108 0.26108 0.00000 52 2S 0.26126 0.13063 0.13063 0.00000 53 3PX 0.00244 0.00122 0.00122 0.00000 54 3PY 0.00360 0.00180 0.00180 0.00000 55 3PZ 0.00609 0.00305 0.00305 0.00000 56 8 H 1S 0.52490 0.26245 0.26245 0.00000 57 2S 0.27566 0.13783 0.13783 0.00000 58 3PX 0.00225 0.00113 0.00113 0.00000 59 3PY 0.00346 0.00173 0.00173 0.00000 60 3PZ 0.00619 0.00310 0.00310 0.00000 61 9 C 1S 1.99207 0.99604 0.99604 0.00000 62 2S 0.69456 0.34728 0.34728 0.00000 63 2PX 0.74252 0.37126 0.37126 0.00000 64 2PY 0.57539 0.28769 0.28769 0.00000 65 2PZ 0.77253 0.38626 0.38626 0.00000 66 3S 0.61500 0.30750 0.30750 0.00000 67 3PX 0.32245 0.16123 0.16123 0.00000 68 3PY 0.13475 0.06738 0.06738 0.00000 69 3PZ 0.36009 0.18005 0.18005 0.00000 70 4XX -0.00692 -0.00346 -0.00346 0.00000 71 4YY -0.00378 -0.00189 -0.00189 0.00000 72 4ZZ -0.00815 -0.00408 -0.00408 0.00000 73 4XY 0.00644 0.00322 0.00322 0.00000 74 4XZ 0.00365 0.00183 0.00183 0.00000 75 4YZ 0.00768 0.00384 0.00384 0.00000 76 10 H 1S 0.52214 0.26107 0.26107 0.00000 77 2S 0.26126 0.13063 0.13063 0.00000 78 3PX 0.00268 0.00134 0.00134 0.00000 79 3PY 0.00335 0.00168 0.00168 0.00000 80 3PZ 0.00609 0.00305 0.00305 0.00000 81 11 H 1S 0.52551 0.26275 0.26275 0.00000 82 2S 0.27899 0.13950 0.13950 0.00000 83 3PX 0.00815 0.00407 0.00407 0.00000 84 3PY 0.00145 0.00072 0.00072 0.00000 85 3PZ 0.00228 0.00114 0.00114 0.00000 86 12 H 1S 0.52487 0.26243 0.26243 0.00000 87 2S 0.27563 0.13781 0.13781 0.00000 88 3PX 0.00265 0.00132 0.00132 0.00000 89 3PY 0.00307 0.00153 0.00153 0.00000 90 3PZ 0.00619 0.00309 0.00309 0.00000 91 13 C 1S 1.99236 0.99618 0.99618 0.00000 92 2S 0.69447 0.34723 0.34723 0.00000 93 2PX 0.75535 0.37767 0.37767 0.00000 94 2PY 0.72279 0.36140 0.36140 0.00000 95 2PZ 0.61057 0.30529 0.30529 0.00000 96 3S 0.55960 0.27980 0.27980 0.00000 97 3PX 0.32083 0.16042 0.16042 0.00000 98 3PY 0.27264 0.13632 0.13632 0.00000 99 3PZ 0.14904 0.07452 0.07452 0.00000 100 4XX -0.00583 -0.00292 -0.00292 0.00000 101 4YY -0.00656 -0.00328 -0.00328 0.00000 102 4ZZ -0.00101 -0.00050 -0.00050 0.00000 103 4XY 0.00494 0.00247 0.00247 0.00000 104 4XZ 0.00786 0.00393 0.00393 0.00000 105 4YZ 0.01156 0.00578 0.00578 0.00000 106 14 H 1S 0.51998 0.25999 0.25999 0.00000 107 2S 0.24858 0.12429 0.12429 0.00000 108 3PX 0.00844 0.00422 0.00422 0.00000 109 3PY 0.00200 0.00100 0.00100 0.00000 110 3PZ 0.00150 0.00075 0.00075 0.00000 111 15 H 1S 0.51998 0.25999 0.25999 0.00000 112 2S 0.24864 0.12432 0.12432 0.00000 113 3PX 0.00264 0.00132 0.00132 0.00000 114 3PY 0.00780 0.00390 0.00390 0.00000 115 3PZ 0.00150 0.00075 0.00075 0.00000 116 16 C 1S 1.99209 0.99604 0.99604 0.00000 117 2S 0.72393 0.36196 0.36196 0.00000 118 2PX 0.62992 0.31496 0.31496 0.00000 119 2PY 0.65238 0.32619 0.32619 0.00000 120 2PZ 0.74863 0.37432 0.37432 0.00000 121 3S 0.33040 0.16520 0.16520 0.00000 122 3PX 0.29077 0.14538 0.14538 0.00000 123 3PY 0.24314 0.12157 0.12157 0.00000 124 3PZ 0.04558 0.02279 0.02279 0.00000 125 4XX -0.02163 -0.01081 -0.01081 0.00000 126 4YY -0.01702 -0.00851 -0.00851 0.00000 127 4ZZ 0.00503 0.00252 0.00252 0.00000 128 4XY 0.00353 0.00177 0.00177 0.00000 129 4XZ 0.00932 0.00466 0.00466 0.00000 130 4YZ 0.00974 0.00487 0.00487 0.00000 131 17 N 1S 1.99293 0.99647 0.99647 0.00000 132 2S 0.85932 0.42966 0.42966 0.00000 133 2PX 0.68055 0.34027 0.34027 0.00000 134 2PY 0.70281 0.35140 0.35140 0.00000 135 2PZ 0.84456 0.42228 0.42228 0.00000 136 3S 1.18704 0.59352 0.59352 0.00000 137 3PX 0.37988 0.18994 0.18994 0.00000 138 3PY 0.38113 0.19057 0.19057 0.00000 139 3PZ 0.38899 0.19450 0.19450 0.00000 140 4XX -0.01910 -0.00955 -0.00955 0.00000 141 4YY -0.01729 -0.00865 -0.00865 0.00000 142 4ZZ -0.01236 -0.00618 -0.00618 0.00000 143 4XY 0.00419 0.00210 0.00210 0.00000 144 4XZ 0.01064 0.00532 0.00532 0.00000 145 4YZ 0.01116 0.00558 0.00558 0.00000 146 18 N 1S 1.99180 0.99590 0.99590 0.00000 147 2S 0.78079 0.39040 0.39040 0.00000 148 2PX 0.82895 0.41448 0.41448 0.00000 149 2PY 0.82564 0.41282 0.41282 0.00000 150 2PZ 0.80922 0.40461 0.40461 0.00000 151 3S 0.89654 0.44827 0.44827 0.00000 152 3PX 0.42172 0.21086 0.21086 0.00000 153 3PY 0.41946 0.20973 0.20973 0.00000 154 3PZ 0.41587 0.20793 0.20793 0.00000 155 4XX -0.00250 -0.00125 -0.00125 0.00000 156 4YY -0.00327 -0.00164 -0.00164 0.00000 157 4ZZ -0.00336 -0.00168 -0.00168 0.00000 158 4XY 0.00962 0.00481 0.00481 0.00000 159 4XZ 0.00943 0.00472 0.00472 0.00000 160 4YZ 0.01108 0.00554 0.00554 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926426 0.389351 0.389359 0.391926 -0.043549 -0.002741 2 H 0.389351 0.495924 -0.023100 -0.022236 0.003738 0.000012 3 H 0.389359 -0.023100 0.496038 -0.022245 -0.002944 0.003119 4 H 0.391926 -0.022236 -0.022245 0.488270 -0.003012 -0.000379 5 C -0.043549 0.003738 -0.002944 -0.003012 4.953145 0.388596 6 H -0.002741 0.000012 0.003119 -0.000379 0.388596 0.497860 7 H 0.003518 -0.000174 0.000026 -0.000007 0.387886 -0.021647 8 H -0.002937 0.000032 -0.000406 0.002967 0.389964 -0.022765 9 C -0.043466 -0.002931 0.003738 -0.002997 -0.044177 0.003664 10 H 0.003515 0.000025 -0.000174 -0.000007 -0.002684 0.000029 11 H -0.002727 0.003107 0.000012 -0.000380 0.003663 -0.000188 12 H -0.002936 -0.000402 0.000031 0.002961 -0.003276 0.000030 13 C -0.045948 -0.003092 -0.003126 0.003619 -0.042348 -0.001298 14 H -0.002256 0.003454 -0.000470 -0.000018 0.003581 0.000016 15 H -0.002252 -0.000475 0.003472 -0.000017 -0.002929 0.003127 16 C 0.004187 0.000128 0.000125 -0.000216 -0.005720 -0.001214 17 N -0.000043 0.000001 0.000001 0.000000 -0.001582 -0.000020 18 N 0.235004 -0.028721 -0.028746 -0.028056 0.229746 -0.029789 7 8 9 10 11 12 1 C 0.003518 -0.002937 -0.043466 0.003515 -0.002727 -0.002936 2 H -0.000174 0.000032 -0.002931 0.000025 0.003107 -0.000402 3 H 0.000026 -0.000406 0.003738 -0.000174 0.000012 0.000031 4 H -0.000007 0.002967 -0.002997 -0.000007 -0.000380 0.002961 5 C 0.387886 0.389964 -0.044177 -0.002684 0.003663 -0.003276 6 H -0.021647 -0.022765 0.003664 0.000029 -0.000188 0.000030 7 H 0.469161 -0.020504 -0.002669 0.002656 0.000029 -0.000364 8 H -0.020504 0.490733 -0.003281 -0.000362 0.000030 0.003269 9 C -0.002669 -0.003281 4.953100 0.387887 0.388581 0.389973 10 H 0.002656 -0.000362 0.387887 0.469198 -0.021657 -0.020514 11 H 0.000029 0.000030 0.388581 -0.021657 0.497828 -0.022770 12 H -0.000364 0.003269 0.389973 -0.020514 -0.022770 0.490647 13 C -0.006130 0.003878 -0.042331 -0.006113 -0.001322 0.003874 14 H 0.000103 -0.000145 -0.002919 -0.000259 0.003130 -0.000046 15 H -0.000255 -0.000047 0.003581 0.000103 0.000016 -0.000145 16 C 0.009686 0.000177 -0.005716 0.009665 -0.001197 0.000174 17 N 0.002226 0.000025 -0.001569 0.002214 -0.000019 0.000025 18 N -0.027998 -0.028163 0.229813 -0.027990 -0.029762 -0.028135 13 14 15 16 17 18 1 C -0.045948 -0.002256 -0.002252 0.004187 -0.000043 0.235004 2 H -0.003092 0.003454 -0.000475 0.000128 0.000001 -0.028721 3 H -0.003126 -0.000470 0.003472 0.000125 0.000001 -0.028746 4 H 0.003619 -0.000018 -0.000017 -0.000216 0.000000 -0.028056 5 C -0.042348 0.003581 -0.002929 -0.005720 -0.001582 0.229746 6 H -0.001298 0.000016 0.003127 -0.001214 -0.000020 -0.029789 7 H -0.006130 0.000103 -0.000255 0.009686 0.002226 -0.027998 8 H 0.003878 -0.000145 -0.000047 0.000177 0.000025 -0.028163 9 C -0.042331 -0.002919 0.003581 -0.005716 -0.001569 0.229813 10 H -0.006113 -0.000259 0.000103 0.009665 0.002214 -0.027990 11 H -0.001322 0.003130 0.000016 -0.001197 -0.000019 -0.029762 12 H 0.003874 -0.000046 -0.000145 0.000174 0.000025 -0.028135 13 C 5.056693 0.386237 0.386268 0.258740 -0.080212 0.221235 14 H 0.386237 0.471679 -0.020932 -0.029240 -0.000375 -0.031038 15 H 0.386268 -0.020932 0.471772 -0.029282 -0.000377 -0.031065 16 C 0.258740 -0.029240 -0.029282 4.680637 0.792419 -0.037531 17 N -0.080212 -0.000375 -0.000377 0.792419 6.682822 -0.001093 18 N 0.221235 -0.031038 -0.031065 -0.037531 -0.001093 6.853285 Mulliken atomic charges: 1 1 C -0.194428 2 H 0.185360 3 H 0.185289 4 H 0.189826 5 C -0.208100 6 H 0.183590 7 H 0.204457 8 H 0.187535 9 C -0.208281 10 H 0.204467 11 H 0.183627 12 H 0.187603 13 C -0.088622 14 H 0.219501 15 H 0.219438 16 C 0.354177 17 N -0.394443 18 N -0.410995 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366047 5 C 0.367482 9 C 0.367416 13 C 0.350317 16 C 0.354177 17 N -0.394443 18 N -0.410995 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 N 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 N 0.000000 18 N 0.000000 Sum of Mulliken atomic spin densities = 0.00000 Electronic spatial extent (au): = 982.3491 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2530 Y= -0.8920 Z= 2.2661 Tot= 2.7388 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3661 YY= -34.5822 ZZ= -45.6045 XY= 0.1332 XZ= -3.2682 YZ= -4.1772 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8182 YY= 3.6020 ZZ= -7.4202 XY= 0.1332 XZ= -3.2682 YZ= -4.1772 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.6980 YYY= 50.7690 ZZZ= 132.2388 XYY= 17.6776 XXY= 17.3175 XXZ= 32.0842 XZZ= 29.1320 YZZ= 32.6269 YYZ= 33.2680 XYZ= 3.4350 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -222.9686 YYYY= -232.9094 ZZZZ= -894.3529 XXXY= -26.2245 XXXZ= -59.5236 YYYX= -32.7335 YYYZ= -67.8491 ZZZX= -100.6097 ZZZY= -116.9781 XXYY= -81.8391 XXZZ= -173.7843 YYZZ= -176.3834 XXYZ= -24.0693 YYXZ= -22.1853 ZZXY= -17.8989 N-N= 3.158993105941D+02 E-N=-1.995086051551D+03 KE= 4.550917529739D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668332 21.960812 2 O -14.515157 21.963301 3 O -10.471391 15.887315 4 O -10.429872 15.884226 5 O -10.424584 15.884372 6 O -10.424566 15.883372 7 O -10.403068 15.874282 8 O -1.214712 1.767763 9 O -1.078756 2.253442 10 O -0.972377 1.571689 11 O -0.940061 1.425703 12 O -0.937446 1.421628 13 O -0.835315 1.536436 14 O -0.744056 1.384222 15 O -0.723644 1.201487 16 O -0.717831 1.173859 17 O -0.669184 1.321222 18 O -0.652232 1.056800 19 O -0.617207 1.177014 20 O -0.608600 1.205738 21 O -0.600358 1.270207 22 O -0.593357 1.182725 23 O -0.591776 1.246233 24 O -0.591139 1.177892 25 O -0.525540 2.047038 26 O -0.508921 1.479299 27 O -0.500470 1.459174 28 V -0.181869 1.690358 29 V -0.141203 1.514897 30 V -0.123801 1.241834 31 V -0.083002 1.576886 32 V -0.078113 1.434777 33 V -0.071029 1.593460 34 V -0.061168 1.450539 35 V -0.041449 1.283787 36 V -0.036940 1.206177 37 V -0.035568 1.383026 38 V -0.020986 0.990051 39 V -0.020229 1.151026 40 V -0.016713 1.455749 41 V 0.004087 1.340658 42 V 0.012952 1.885621 43 V 0.023800 1.118291 44 V 0.033559 1.132391 45 V 0.039029 1.695791 46 V 0.171947 1.422496 47 V 0.278873 1.736994 48 V 0.279612 1.763355 49 V 0.288412 1.830947 50 V 0.293864 1.791688 51 V 0.349865 2.151014 52 V 0.360666 2.218615 53 V 0.393679 2.048617 54 V 0.418880 1.876384 55 V 0.442641 1.889642 56 V 0.471354 2.234209 57 V 0.490507 2.239365 58 V 0.519937 1.883024 59 V 0.526435 2.607447 60 V 0.547548 2.503231 61 V 0.578546 2.333465 62 V 0.588318 2.400367 63 V 0.609449 2.541681 64 V 0.618969 2.192600 65 V 0.636494 2.376596 66 V 0.642104 2.204065 67 V 0.668932 2.491402 68 V 0.682067 2.117107 69 V 0.682479 2.232043 70 V 0.695373 2.261556 71 V 0.714757 2.540974 72 V 0.726526 2.381029 73 V 0.732840 2.463930 74 V 0.745165 2.345998 75 V 0.776136 2.508873 76 V 0.778218 2.644311 77 V 0.801522 2.418638 78 V 0.818570 3.489315 79 V 0.823862 2.292533 80 V 0.997795 2.417693 81 V 1.027447 2.361944 82 V 1.097749 2.727151 83 V 1.246352 2.457088 84 V 1.252613 2.638053 85 V 1.261367 2.521290 86 V 1.263247 2.561658 87 V 1.290741 2.562960 88 V 1.307076 2.577347 89 V 1.344854 2.648046 90 V 1.370870 2.653886 91 V 1.451894 2.820735 92 V 1.523590 2.940808 93 V 1.550248 3.161941 94 V 1.600117 3.232463 95 V 1.609447 3.165177 96 V 1.613856 3.153711 97 V 1.633712 2.951253 98 V 1.657597 3.335017 99 V 1.666929 3.289803 100 V 1.687297 3.372744 101 V 1.689593 3.091171 102 V 1.764017 3.075026 103 V 1.771908 3.178294 104 V 1.815519 2.887184 105 V 1.819896 3.056294 106 V 1.826440 2.875068 107 V 1.838161 3.141056 108 V 1.860342 3.205901 109 V 1.867899 3.298518 110 V 1.890678 3.239620 111 V 1.890845 3.394260 112 V 1.905115 3.354892 113 V 1.908715 3.392859 114 V 1.920168 3.184914 115 V 1.946542 3.321857 116 V 1.971803 3.583564 117 V 2.075299 3.269754 118 V 2.102757 3.508195 119 V 2.112230 3.502341 120 V 2.168216 3.522486 121 V 2.204180 3.374019 122 V 2.213501 3.366247 123 V 2.314656 3.574475 124 V 2.387778 3.698859 125 V 2.408077 3.723105 126 V 2.433045 3.733222 127 V 2.436325 3.608084 128 V 2.455196 3.596367 129 V 2.465315 3.664587 130 V 2.479250 3.830055 131 V 2.494254 3.929316 132 V 2.533477 3.914771 133 V 2.616195 4.493975 134 V 2.655456 3.792660 135 V 2.670384 3.904513 136 V 2.674583 3.899547 137 V 2.711599 4.080637 138 V 2.712386 4.107497 139 V 2.731707 4.215159 140 V 2.768379 4.285559 141 V 2.800162 4.289650 142 V 2.944078 5.217153 143 V 2.998231 5.257969 144 V 3.031253 4.967027 145 V 3.033544 4.946477 146 V 3.150006 5.539000 147 V 3.194169 5.054371 148 V 3.202199 5.058093 149 V 3.219874 5.088188 150 V 3.223448 5.111973 151 V 3.232644 5.216494 152 V 3.298885 5.172427 153 V 3.310869 5.146240 154 V 3.904746 10.327245 155 V 3.973355 10.477512 156 V 4.097411 10.385526 157 V 4.306875 10.109726 158 V 4.322888 10.125374 159 V 4.335431 10.131212 160 V 4.544670 10.579471 Orbital energies and kinetic energies (beta): 1 2 1 O -14.668332 21.960812 2 O -14.515157 21.963301 3 O -10.471391 15.887315 4 O -10.429872 15.884226 5 O -10.424584 15.884372 6 O -10.424566 15.883372 7 O -10.403068 15.874282 8 O -1.214712 1.767763 9 O -1.078756 2.253442 10 O -0.972377 1.571689 11 O -0.940061 1.425703 12 O -0.937446 1.421628 13 O -0.835315 1.536436 14 O -0.744056 1.384222 15 O -0.723644 1.201487 16 O -0.717831 1.173859 17 O -0.669184 1.321222 18 O -0.652232 1.056800 19 O -0.617207 1.177014 20 O -0.608600 1.205738 21 O -0.600358 1.270207 22 O -0.593357 1.182725 23 O -0.591776 1.246233 24 O -0.591139 1.177892 25 O -0.525540 2.047038 26 O -0.508921 1.479299 27 O -0.500470 1.459174 28 V -0.181869 1.690358 29 V -0.141203 1.514897 30 V -0.123801 1.241834 31 V -0.083002 1.576886 32 V -0.078113 1.434777 33 V -0.071029 1.593460 34 V -0.061168 1.450539 35 V -0.041449 1.283787 36 V -0.036940 1.206177 37 V -0.035568 1.383026 38 V -0.020986 0.990051 39 V -0.020229 1.151026 40 V -0.016713 1.455749 41 V 0.004087 1.340658 42 V 0.012952 1.885621 43 V 0.023800 1.118291 44 V 0.033559 1.132391 45 V 0.039029 1.695791 46 V 0.171947 1.422496 47 V 0.278873 1.736994 48 V 0.279612 1.763355 49 V 0.288412 1.830947 50 V 0.293864 1.791688 51 V 0.349865 2.151014 52 V 0.360666 2.218615 53 V 0.393679 2.048617 54 V 0.418880 1.876384 55 V 0.442641 1.889642 56 V 0.471354 2.234209 57 V 0.490507 2.239365 58 V 0.519937 1.883024 59 V 0.526435 2.607447 60 V 0.547548 2.503231 61 V 0.578546 2.333465 62 V 0.588318 2.400367 63 V 0.609449 2.541681 64 V 0.618969 2.192600 65 V 0.636494 2.376596 66 V 0.642104 2.204065 67 V 0.668932 2.491402 68 V 0.682067 2.117107 69 V 0.682479 2.232043 70 V 0.695373 2.261556 71 V 0.714757 2.540974 72 V 0.726526 2.381029 73 V 0.732840 2.463930 74 V 0.745165 2.345998 75 V 0.776136 2.508873 76 V 0.778218 2.644311 77 V 0.801522 2.418638 78 V 0.818570 3.489315 79 V 0.823862 2.292533 80 V 0.997795 2.417693 81 V 1.027447 2.361944 82 V 1.097749 2.727151 83 V 1.246352 2.457088 84 V 1.252613 2.638053 85 V 1.261367 2.521290 86 V 1.263247 2.561658 87 V 1.290741 2.562960 88 V 1.307076 2.577347 89 V 1.344854 2.648046 90 V 1.370870 2.653886 91 V 1.451894 2.820735 92 V 1.523590 2.940808 93 V 1.550248 3.161941 94 V 1.600117 3.232463 95 V 1.609447 3.165177 96 V 1.613856 3.153711 97 V 1.633712 2.951253 98 V 1.657597 3.335017 99 V 1.666929 3.289803 100 V 1.687297 3.372744 101 V 1.689593 3.091171 102 V 1.764017 3.075026 103 V 1.771908 3.178294 104 V 1.815519 2.887184 105 V 1.819896 3.056294 106 V 1.826440 2.875068 107 V 1.838161 3.141056 108 V 1.860342 3.205901 109 V 1.867899 3.298518 110 V 1.890678 3.239620 111 V 1.890845 3.394260 112 V 1.905115 3.354892 113 V 1.908715 3.392859 114 V 1.920168 3.184914 115 V 1.946542 3.321857 116 V 1.971803 3.583564 117 V 2.075299 3.269754 118 V 2.102757 3.508195 119 V 2.112230 3.502341 120 V 2.168216 3.522486 121 V 2.204180 3.374019 122 V 2.213501 3.366247 123 V 2.314656 3.574475 124 V 2.387778 3.698859 125 V 2.408077 3.723105 126 V 2.433045 3.733222 127 V 2.436325 3.608084 128 V 2.455196 3.596367 129 V 2.465315 3.664587 130 V 2.479250 3.830055 131 V 2.494254 3.929316 132 V 2.533477 3.914771 133 V 2.616195 4.493975 134 V 2.655456 3.792660 135 V 2.670384 3.904513 136 V 2.674583 3.899547 137 V 2.711599 4.080637 138 V 2.712386 4.107497 139 V 2.731707 4.215159 140 V 2.768379 4.285559 141 V 2.800162 4.289650 142 V 2.944078 5.217153 143 V 2.998231 5.257969 144 V 3.031253 4.967027 145 V 3.033544 4.946477 146 V 3.150006 5.539000 147 V 3.194169 5.054371 148 V 3.202199 5.058093 149 V 3.219874 5.088188 150 V 3.223448 5.111973 151 V 3.232644 5.216494 152 V 3.298885 5.172427 153 V 3.310869 5.146240 154 V 3.904746 10.327245 155 V 3.973355 10.477512 156 V 4.097411 10.385526 157 V 4.306875 10.109726 158 V 4.322888 10.125374 159 V 4.335431 10.131212 160 V 4.544670 10.579471 Total kinetic energy from orbitals= 3.033945019826D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 C(13) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 C(13) 0.00000 0.00000 0.00000 0.00000 10 H(1) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 H(1) 0.00000 0.00000 0.00000 0.00000 13 C(13) 0.00000 0.00000 0.00000 0.00000 14 H(1) 0.00000 0.00000 0.00000 0.00000 15 H(1) 0.00000 0.00000 0.00000 0.00000 16 C(13) 0.00000 0.00000 0.00000 0.00000 17 N(14) 0.00000 0.00000 0.00000 0.00000 18 N(14) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 13 Atom 0.000000 0.000000 0.000000 14 Atom 0.000000 0.000000 0.000000 15 Atom 0.000000 0.000000 0.000000 16 Atom 0.000000 0.000000 0.000000 17 Atom 0.000000 0.000000 0.000000 18 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 13 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 14 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 15 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 16 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 17 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 18 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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: NMe3CH2CN+popanalysis Storage needed: 77950 in NPA, 103219 in NBO ( 33552632 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 2 C 1 S Val( 2S) 1.11683 3 C 1 S Ryd( 3S) 0.00127 4 C 1 S Ryd( 4S) 0.00001 5 C 1 px Val( 2p) 1.22735 6 C 1 px Ryd( 3p) 0.00311 7 C 1 py Val( 2p) 1.16530 8 C 1 py Ryd( 3p) 0.00319 9 C 1 pz Val( 2p) 0.96174 10 C 1 pz Ryd( 3p) 0.00337 11 C 1 dxy Ryd( 3d) 0.00050 12 C 1 dxz Ryd( 3d) 0.00056 13 C 1 dyz Ryd( 3d) 0.00095 14 C 1 dx2y2 Ryd( 3d) 0.00089 15 C 1 dz2 Ryd( 3d) 0.00084 16 H 2 S Val( 1S) 0.72821 17 H 2 S Ryd( 2S) 0.00051 18 H 2 px Ryd( 2p) 0.00040 19 H 2 py Ryd( 2p) 0.00005 20 H 2 pz Ryd( 2p) 0.00006 21 H 3 S Val( 1S) 0.72828 22 H 3 S Ryd( 2S) 0.00051 23 H 3 px Ryd( 2p) 0.00008 24 H 3 py Ryd( 2p) 0.00037 25 H 3 pz Ryd( 2p) 0.00006 26 H 4 S Val( 1S) 0.72217 27 H 4 S Ryd( 2S) 0.00046 28 H 4 px Ryd( 2p) 0.00008 29 H 4 py Ryd( 2p) 0.00010 30 H 4 pz Ryd( 2p) 0.00033 31 C 5 S Cor( 1S) 1.99946 32 C 5 S Val( 2S) 1.11898 33 C 5 S Ryd( 3S) 0.00134 34 C 5 S Ryd( 4S) 0.00001 35 C 5 px Val( 2p) 0.76794 36 C 5 px Ryd( 3p) 0.00351 37 C 5 py Val( 2p) 1.29093 38 C 5 py Ryd( 3p) 0.00311 39 C 5 pz Val( 2p) 1.29646 40 C 5 pz Ryd( 3p) 0.00298 41 C 5 dxy Ryd( 3d) 0.00037 42 C 5 dxz Ryd( 3d) 0.00036 43 C 5 dyz Ryd( 3d) 0.00070 44 C 5 dx2y2 Ryd( 3d) 0.00136 45 C 5 dz2 Ryd( 3d) 0.00093 46 H 6 S Val( 1S) 0.72959 47 H 6 S Ryd( 2S) 0.00050 48 H 6 px Ryd( 2p) 0.00013 49 H 6 py Ryd( 2p) 0.00032 50 H 6 pz Ryd( 2p) 0.00006 51 H 7 S Val( 1S) 0.71681 52 H 7 S Ryd( 2S) 0.00062 53 H 7 px Ryd( 2p) 0.00013 54 H 7 py Ryd( 2p) 0.00013 55 H 7 pz Ryd( 2p) 0.00026 56 H 8 S Val( 1S) 0.72527 57 H 8 S Ryd( 2S) 0.00048 58 H 8 px Ryd( 2p) 0.00012 59 H 8 py Ryd( 2p) 0.00012 60 H 8 pz Ryd( 2p) 0.00027 61 C 9 S Cor( 1S) 1.99946 62 C 9 S Val( 2S) 1.11893 63 C 9 S Ryd( 3S) 0.00134 64 C 9 S Ryd( 4S) 0.00001 65 C 9 px Val( 2p) 1.22993 66 C 9 px Ryd( 3p) 0.00313 67 C 9 py Val( 2p) 0.82905 68 C 9 py Ryd( 3p) 0.00349 69 C 9 pz Val( 2p) 1.29649 70 C 9 pz Ryd( 3p) 0.00298 71 C 9 dxy Ryd( 3d) 0.00059 72 C 9 dxz Ryd( 3d) 0.00045 73 C 9 dyz Ryd( 3d) 0.00060 74 C 9 dx2y2 Ryd( 3d) 0.00114 75 C 9 dz2 Ryd( 3d) 0.00093 76 H 10 S Val( 1S) 0.71683 77 H 10 S Ryd( 2S) 0.00061 78 H 10 px Ryd( 2p) 0.00008 79 H 10 py Ryd( 2p) 0.00018 80 H 10 pz Ryd( 2p) 0.00026 81 H 11 S Val( 1S) 0.72955 82 H 11 S Ryd( 2S) 0.00050 83 H 11 px Ryd( 2p) 0.00039 84 H 11 py Ryd( 2p) 0.00006 85 H 11 pz Ryd( 2p) 0.00006 86 H 12 S Val( 1S) 0.72523 87 H 12 S Ryd( 2S) 0.00048 88 H 12 px Ryd( 2p) 0.00008 89 H 12 py Ryd( 2p) 0.00016 90 H 12 pz Ryd( 2p) 0.00027 91 C 13 S Cor( 1S) 1.99915 92 C 13 S Val( 2S) 1.05526 93 C 13 S Ryd( 3S) 0.00201 94 C 13 S Ryd( 4S) 0.00004 95 C 13 px Val( 2p) 1.24114 96 C 13 px Ryd( 3p) 0.00350 97 C 13 py Val( 2p) 1.16275 98 C 13 py Ryd( 3p) 0.00269 99 C 13 pz Val( 2p) 0.88343 100 C 13 pz Ryd( 3p) 0.00328 101 C 13 dxy Ryd( 3d) 0.00058 102 C 13 dxz Ryd( 3d) 0.00070 103 C 13 dyz Ryd( 3d) 0.00105 104 C 13 dx2y2 Ryd( 3d) 0.00096 105 C 13 dz2 Ryd( 3d) 0.00107 106 H 14 S Val( 1S) 0.68975 107 H 14 S Ryd( 2S) 0.00092 108 H 14 px Ryd( 2p) 0.00040 109 H 14 py Ryd( 2p) 0.00006 110 H 14 pz Ryd( 2p) 0.00006 111 H 15 S Val( 1S) 0.68979 112 H 15 S Ryd( 2S) 0.00092 113 H 15 px Ryd( 2p) 0.00008 114 H 15 py Ryd( 2p) 0.00037 115 H 15 pz Ryd( 2p) 0.00006 116 C 16 S Cor( 1S) 1.99940 117 C 16 S Val( 2S) 0.83800 118 C 16 S Ryd( 3S) 0.00738 119 C 16 S Ryd( 4S) 0.00029 120 C 16 px Val( 2p) 0.96018 121 C 16 px Ryd( 3p) 0.00391 122 C 16 py Val( 2p) 0.96945 123 C 16 py Ryd( 3p) 0.00546 124 C 16 pz Val( 2p) 0.99113 125 C 16 pz Ryd( 3p) 0.01409 126 C 16 dxy Ryd( 3d) 0.00020 127 C 16 dxz Ryd( 3d) 0.00046 128 C 16 dyz Ryd( 3d) 0.00046 129 C 16 dx2y2 Ryd( 3d) 0.00035 130 C 16 dz2 Ryd( 3d) 0.00059 131 N 17 S Cor( 1S) 1.99966 132 N 17 S Val( 2S) 1.59683 133 N 17 S Ryd( 3S) 0.00415 134 N 17 S Ryd( 4S) 0.00000 135 N 17 px Val( 2p) 1.09497 136 N 17 px Ryd( 3p) 0.00054 137 N 17 py Val( 2p) 1.12980 138 N 17 py Ryd( 3p) 0.00085 139 N 17 pz Val( 2p) 1.34415 140 N 17 pz Ryd( 3p) 0.00131 141 N 17 dxy Ryd( 3d) 0.00123 142 N 17 dxz Ryd( 3d) 0.00341 143 N 17 dyz Ryd( 3d) 0.00376 144 N 17 dx2y2 Ryd( 3d) 0.00127 145 N 17 dz2 Ryd( 3d) 0.00422 146 N 18 S Cor( 1S) 1.99950 147 N 18 S Val( 2S) 1.25951 148 N 18 S Ryd( 3S) 0.00071 149 N 18 S Ryd( 4S) 0.00001 150 N 18 px Val( 2p) 1.35170 151 N 18 px Ryd( 3p) 0.00042 152 N 18 py Val( 2p) 1.34782 153 N 18 py Ryd( 3p) 0.00044 154 N 18 pz Val( 2p) 1.32409 155 N 18 pz Ryd( 3p) 0.00030 156 N 18 dxy Ryd( 3d) 0.00085 157 N 18 dxz Ryd( 3d) 0.00082 158 N 18 dyz Ryd( 3d) 0.00095 159 N 18 dx2y2 Ryd( 3d) 0.00100 160 N 18 dz2 Ryd( 3d) 0.00091 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48537 1.99946 4.47122 0.01469 6.48537 H 2 0.27077 0.00000 0.72821 0.00101 0.72923 H 3 0.27071 0.00000 0.72828 0.00102 0.72929 H 4 0.27687 0.00000 0.72217 0.00096 0.72313 C 5 -0.48844 1.99946 4.47430 0.01467 6.48844 H 6 0.26941 0.00000 0.72959 0.00101 0.73059 H 7 0.28206 0.00000 0.71681 0.00113 0.71794 H 8 0.27375 0.00000 0.72527 0.00098 0.72625 C 9 -0.48854 1.99946 4.47441 0.01468 6.48854 H 10 0.28205 0.00000 0.71683 0.00113 0.71795 H 11 0.26945 0.00000 0.72955 0.00101 0.73055 H 12 0.27379 0.00000 0.72523 0.00098 0.72621 C 13 -0.35762 1.99915 4.34258 0.01589 6.35762 H 14 0.30882 0.00000 0.68975 0.00143 0.69118 H 15 0.30878 0.00000 0.68979 0.00143 0.69122 C 16 0.20866 1.99940 3.75876 0.03318 5.79134 N 17 -0.18615 1.99966 5.16576 0.02074 7.18615 N 18 -0.28901 1.99950 5.28311 0.00641 7.28901 ======================================================================= * 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( 3.35)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( 3.36)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.72) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 10 1S( 0.72) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 14 1S( 0.69) H 15 1S( 0.69) C 16 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 17 [core]2S( 1.60)2p( 3.57)3d( 0.01) N 18 [core]2S( 1.26)2p( 4.02) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99973 -10.30720 2 C 1 S Val( 2S) 0.55841 -0.49286 3 C 1 S Ryd( 3S) 0.00064 1.12003 4 C 1 S Ryd( 4S) 0.00001 4.12125 5 C 1 px Val( 2p) 0.61368 -0.31221 6 C 1 px Ryd( 3p) 0.00156 0.49809 7 C 1 py Val( 2p) 0.58265 -0.30764 8 C 1 py Ryd( 3p) 0.00160 0.48230 9 C 1 pz Val( 2p) 0.48087 -0.29246 10 C 1 pz Ryd( 3p) 0.00168 0.44539 11 C 1 dxy Ryd( 3d) 0.00025 1.99787 12 C 1 dxz Ryd( 3d) 0.00028 1.95984 13 C 1 dyz Ryd( 3d) 0.00047 2.07220 14 C 1 dx2y2 Ryd( 3d) 0.00044 2.28083 15 C 1 dz2 Ryd( 3d) 0.00042 2.15005 16 H 2 S Val( 1S) 0.36411 -0.10602 17 H 2 S Ryd( 2S) 0.00025 0.46546 18 H 2 px Ryd( 2p) 0.00020 2.81877 19 H 2 py Ryd( 2p) 0.00003 2.13881 20 H 2 pz Ryd( 2p) 0.00003 2.10665 21 H 3 S Val( 1S) 0.36414 -0.10613 22 H 3 S Ryd( 2S) 0.00025 0.46573 23 H 3 px Ryd( 2p) 0.00004 2.21868 24 H 3 py Ryd( 2p) 0.00018 2.73883 25 H 3 pz Ryd( 2p) 0.00003 2.10659 26 H 4 S Val( 1S) 0.36109 -0.10110 27 H 4 S Ryd( 2S) 0.00023 0.46215 28 H 4 px Ryd( 2p) 0.00004 2.21684 29 H 4 py Ryd( 2p) 0.00005 2.27463 30 H 4 pz Ryd( 2p) 0.00016 2.58722 31 C 5 S Cor( 1S) 0.99973 -10.30174 32 C 5 S Val( 2S) 0.55949 -0.48845 33 C 5 S Ryd( 3S) 0.00067 1.10041 34 C 5 S Ryd( 4S) 0.00001 4.12376 35 C 5 px Val( 2p) 0.38397 -0.27222 36 C 5 px Ryd( 3p) 0.00176 0.39310 37 C 5 py Val( 2p) 0.64546 -0.31204 38 C 5 py Ryd( 3p) 0.00156 0.51827 39 C 5 pz Val( 2p) 0.64823 -0.31296 40 C 5 pz Ryd( 3p) 0.00149 0.52089 41 C 5 dxy Ryd( 3d) 0.00018 1.99235 42 C 5 dxz Ryd( 3d) 0.00018 1.98671 43 C 5 dyz Ryd( 3d) 0.00035 2.18448 44 C 5 dx2y2 Ryd( 3d) 0.00068 2.13426 45 C 5 dz2 Ryd( 3d) 0.00047 2.16988 46 H 6 S Val( 1S) 0.36479 -0.10265 47 H 6 S Ryd( 2S) 0.00025 0.46740 48 H 6 px Ryd( 2p) 0.00006 2.16604 49 H 6 py Ryd( 2p) 0.00016 2.74796 50 H 6 pz Ryd( 2p) 0.00003 2.16327 51 H 7 S Val( 1S) 0.35841 -0.09014 52 H 7 S Ryd( 2S) 0.00031 0.50398 53 H 7 px Ryd( 2p) 0.00006 2.19198 54 H 7 py Ryd( 2p) 0.00006 2.32667 55 H 7 pz Ryd( 2p) 0.00013 2.59388 56 H 8 S Val( 1S) 0.36263 -0.09949 57 H 8 S Ryd( 2S) 0.00024 0.46679 58 H 8 px Ryd( 2p) 0.00006 2.15522 59 H 8 py Ryd( 2p) 0.00006 2.30015 60 H 8 pz Ryd( 2p) 0.00013 2.62435 61 C 9 S Cor( 1S) 0.99973 -10.30177 62 C 9 S Val( 2S) 0.55947 -0.48845 63 C 9 S Ryd( 3S) 0.00067 1.10010 64 C 9 S Ryd( 4S) 0.00001 4.12383 65 C 9 px Val( 2p) 0.61497 -0.30740 66 C 9 px Ryd( 3p) 0.00157 0.50185 67 C 9 py Val( 2p) 0.41453 -0.27687 68 C 9 py Ryd( 3p) 0.00174 0.40929 69 C 9 pz Val( 2p) 0.64825 -0.31298 70 C 9 pz Ryd( 3p) 0.00149 0.52066 71 C 9 dxy Ryd( 3d) 0.00030 1.93960 72 C 9 dxz Ryd( 3d) 0.00022 2.02045 73 C 9 dyz Ryd( 3d) 0.00030 2.15077 74 C 9 dx2y2 Ryd( 3d) 0.00057 2.18704 75 C 9 dz2 Ryd( 3d) 0.00046 2.16953 76 H 10 S Val( 1S) 0.35841 -0.09019 77 H 10 S Ryd( 2S) 0.00031 0.50385 78 H 10 px Ryd( 2p) 0.00004 2.23100 79 H 10 py Ryd( 2p) 0.00009 2.28709 80 H 10 pz Ryd( 2p) 0.00013 2.59438 81 H 11 S Val( 1S) 0.36477 -0.10262 82 H 11 S Ryd( 2S) 0.00025 0.46731 83 H 11 px Ryd( 2p) 0.00020 2.82217 84 H 11 py Ryd( 2p) 0.00003 2.09187 85 H 11 pz Ryd( 2p) 0.00003 2.16315 86 H 12 S Val( 1S) 0.36262 -0.09949 87 H 12 S Ryd( 2S) 0.00024 0.46672 88 H 12 px Ryd( 2p) 0.00004 2.21897 89 H 12 py Ryd( 2p) 0.00008 2.23712 90 H 12 pz Ryd( 2p) 0.00013 2.62358 91 C 13 S Cor( 1S) 0.99958 -10.34205 92 C 13 S Val( 2S) 0.52763 -0.47724 93 C 13 S Ryd( 3S) 0.00100 1.23125 94 C 13 S Ryd( 4S) 0.00002 4.18109 95 C 13 px Val( 2p) 0.62057 -0.34104 96 C 13 px Ryd( 3p) 0.00175 0.61641 97 C 13 py Val( 2p) 0.58137 -0.33390 98 C 13 py Ryd( 3p) 0.00135 0.53709 99 C 13 pz Val( 2p) 0.44172 -0.30710 100 C 13 pz Ryd( 3p) 0.00164 0.46810 101 C 13 dxy Ryd( 3d) 0.00029 1.93757 102 C 13 dxz Ryd( 3d) 0.00035 1.90845 103 C 13 dyz Ryd( 3d) 0.00053 2.00802 104 C 13 dx2y2 Ryd( 3d) 0.00048 2.26096 105 C 13 dz2 Ryd( 3d) 0.00054 2.13291 106 H 14 S Val( 1S) 0.34487 -0.10787 107 H 14 S Ryd( 2S) 0.00046 0.44784 108 H 14 px Ryd( 2p) 0.00020 2.79493 109 H 14 py Ryd( 2p) 0.00003 2.18793 110 H 14 pz Ryd( 2p) 0.00003 2.14812 111 H 15 S Val( 1S) 0.34489 -0.10796 112 H 15 S Ryd( 2S) 0.00046 0.44800 113 H 15 px Ryd( 2p) 0.00004 2.25427 114 H 15 py Ryd( 2p) 0.00019 2.72848 115 H 15 pz Ryd( 2p) 0.00003 2.14767 116 C 16 S Cor( 1S) 0.99970 -10.27351 117 C 16 S Val( 2S) 0.41900 -0.32307 118 C 16 S Ryd( 3S) 0.00369 0.93466 119 C 16 S Ryd( 4S) 0.00014 3.48898 120 C 16 px Val( 2p) 0.48009 -0.26038 121 C 16 px Ryd( 3p) 0.00196 0.49315 122 C 16 py Val( 2p) 0.48472 -0.24445 123 C 16 py Ryd( 3p) 0.00273 0.51708 124 C 16 pz Val( 2p) 0.49557 -0.17114 125 C 16 pz Ryd( 3p) 0.00704 0.55881 126 C 16 dxy Ryd( 3d) 0.00010 1.84101 127 C 16 dxz Ryd( 3d) 0.00023 2.21886 128 C 16 dyz Ryd( 3d) 0.00023 2.41165 129 C 16 dx2y2 Ryd( 3d) 0.00018 1.80896 130 C 16 dz2 Ryd( 3d) 0.00029 2.39077 131 N 17 S Cor( 1S) 0.99983 -14.24952 132 N 17 S Val( 2S) 0.79841 -0.75082 133 N 17 S Ryd( 3S) 0.00208 1.73398 134 N 17 S Ryd( 4S) 0.00000 3.91923 135 N 17 px Val( 2p) 0.54749 -0.30831 136 N 17 px Ryd( 3p) 0.00027 0.65049 137 N 17 py Val( 2p) 0.56490 -0.31174 138 N 17 py Ryd( 3p) 0.00042 0.64955 139 N 17 pz Val( 2p) 0.67208 -0.32765 140 N 17 pz Ryd( 3p) 0.00066 0.64373 141 N 17 dxy Ryd( 3d) 0.00061 1.66857 142 N 17 dxz Ryd( 3d) 0.00170 1.82818 143 N 17 dyz Ryd( 3d) 0.00188 1.97686 144 N 17 dx2y2 Ryd( 3d) 0.00063 1.63359 145 N 17 dz2 Ryd( 3d) 0.00211 1.88412 146 N 18 S Cor( 1S) 0.99975 -14.50009 147 N 18 S Val( 2S) 0.62976 -0.83727 148 N 18 S Ryd( 3S) 0.00035 1.53835 149 N 18 S Ryd( 4S) 0.00000 3.83152 150 N 18 px Val( 2p) 0.67585 -0.51527 151 N 18 px Ryd( 3p) 0.00021 0.81944 152 N 18 py Val( 2p) 0.67391 -0.51519 153 N 18 py Ryd( 3p) 0.00022 0.81270 154 N 18 pz Val( 2p) 0.66204 -0.51399 155 N 18 pz Ryd( 3p) 0.00015 0.75975 156 N 18 dxy Ryd( 3d) 0.00043 1.84188 157 N 18 dxz Ryd( 3d) 0.00041 1.83983 158 N 18 dyz Ryd( 3d) 0.00048 1.97900 159 N 18 dx2y2 Ryd( 3d) 0.00050 2.08326 160 N 18 dz2 Ryd( 3d) 0.00045 2.00457 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24268 0.99973 2.23561 0.00734 3.24268 H 2 0.13539 0.00000 0.36411 0.00051 0.36461 H 3 0.13535 0.00000 0.36414 0.00051 0.36465 H 4 0.13843 0.00000 0.36109 0.00048 0.36157 C 5 -0.24422 0.99973 2.23715 0.00734 3.24422 H 6 0.13470 0.00000 0.36479 0.00050 0.36530 H 7 0.14103 0.00000 0.35841 0.00056 0.35897 H 8 0.13688 0.00000 0.36263 0.00049 0.36312 C 9 -0.24427 0.99973 2.23720 0.00734 3.24427 H 10 0.14102 0.00000 0.35841 0.00056 0.35898 H 11 0.13472 0.00000 0.36477 0.00050 0.36528 H 12 0.13690 0.00000 0.36262 0.00049 0.36310 C 13 -0.17881 0.99958 2.17129 0.00794 3.17881 H 14 0.15441 0.00000 0.34487 0.00072 0.34559 H 15 0.15439 0.00000 0.34489 0.00072 0.34561 C 16 0.10433 0.99970 1.87938 0.01659 2.89567 N 17 -0.09308 0.99983 2.58288 0.01037 3.59308 N 18 -0.14450 0.99975 2.64155 0.00320 3.64450 ======================================================================= * Total * 0.50000 6.99804 19.93580 0.06617 27.00000 Natural Population -------------------------------------------------------- Core 6.99804 ( 99.9720% of 7) Valence 19.93580 ( 99.6790% of 20) Natural Minimal Basis 26.93383 ( 99.7549% of 27) Natural Rydberg Basis 0.06617 ( 0.2451% of 27) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.56)2p( 1.68) H 2 1S( 0.36) H 3 1S( 0.36) H 4 1S( 0.36) C 5 [core]2S( 0.56)2p( 1.68) H 6 1S( 0.36) H 7 1S( 0.36) H 8 1S( 0.36) C 9 [core]2S( 0.56)2p( 1.68) H 10 1S( 0.36) H 11 1S( 0.36) H 12 1S( 0.36) C 13 [core]2S( 0.53)2p( 1.64) H 14 1S( 0.34) H 15 1S( 0.34) C 16 [core]2S( 0.42)2p( 1.46)3p( 0.01) N 17 [core]2S( 0.80)2p( 1.78)3d( 0.01) N 18 [core]2S( 0.63)2p( 2.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 26.84365 0.15635 7 19 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 6.99803 ( 99.972% of 7) Valence Lewis 19.84562 ( 99.228% of 20) ================== ============================ Total Lewis 26.84365 ( 99.421% of 27) ----------------------------------------------------- Valence non-Lewis 0.11981 ( 0.444% of 27) Rydberg non-Lewis 0.03655 ( 0.135% of 27) ================== ============================ Total non-Lewis 0.15635 ( 0.579% of 27) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99552) BD ( 1) C 1 - H 2 ( 63.56%) 0.7972* C 1 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5146 0.0037 -0.0004 0.8558 -0.0052 -0.0127 0.0128 -0.0363 0.0241 -0.0026 -0.0052 -0.0001 0.0193 -0.0110 ( 36.44%) 0.6037* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0229 -0.0017 -0.0034 2. (0.99551) BD ( 1) C 1 - H 3 ( 63.55%) 0.7972* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5144 0.0037 -0.0004 -0.2995 0.0138 0.8019 -0.0006 -0.0362 0.0241 -0.0143 0.0016 -0.0050 -0.0133 -0.0110 ( 36.45%) 0.6037* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0061 -0.0221 -0.0034 3. (0.99487) BD ( 1) C 1 - H 4 ( 63.82%) 0.7988* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.2863 0.0146 -0.4061 0.0206 0.6978 0.0081 0.0078 -0.0113 -0.0160 -0.0028 0.0076 ( 36.18%) 0.6015* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0056 0.0079 -0.0211 4. (0.99175) BD ( 1) C 1 - N 18 ( 33.36%) 0.5776* C 1 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) 0.0003 0.4530 -0.0236 0.0026 -0.3073 -0.0148 -0.4357 -0.0210 -0.7119 -0.0284 0.0122 0.0194 0.0275 -0.0043 0.0189 ( 66.64%) 0.8163* N 18 s( 25.21%)p 2.97( 74.76%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 0.0000 0.3017 -0.0023 0.4271 -0.0033 0.6886 0.0018 0.0062 0.0086 0.0122 -0.0022 0.0075 5. (0.99550) BD ( 1) C 5 - H 6 ( 63.48%) 0.7967* C 5 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 0.5135 0.0034 -0.0004 -0.2584 -0.0241 0.8174 -0.0137 -0.0067 0.0011 -0.0077 -0.0001 -0.0004 -0.0186 -0.0112 ( 36.52%) 0.6043* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0116 -0.0201 0.0000 6. (0.99498) BD ( 1) C 5 - H 7 ( 64.14%) 0.8009* C 5 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.2745 -0.0226 -0.4188 0.0073 -0.6920 0.0145 0.0043 0.0071 0.0163 -0.0043 0.0125 ( 35.86%) 0.5988* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0115 0.0106 0.0174 7. (0.99488) BD ( 1) C 5 - H 8 ( 63.66%) 0.7979* C 5 s( 26.52%)p 2.77( 73.42%)d 0.00( 0.05%) 0.0000 0.5150 0.0023 -0.0003 -0.2414 -0.0225 -0.3944 0.0064 0.7209 -0.0125 0.0033 -0.0059 -0.0159 -0.0042 0.0143 ( 36.34%) 0.6028* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0109 0.0098 -0.0179 8. (0.99224) BD ( 1) C 5 - N 18 ( 33.12%) 0.5755* C 5 s( 20.22%)p 3.94( 79.61%)d 0.01( 0.17%) -0.0003 -0.4490 0.0244 -0.0023 -0.8912 -0.0394 -0.0013 0.0012 0.0197 -0.0010 -0.0002 0.0016 0.0002 -0.0357 0.0204 ( 66.88%) 0.8178* N 18 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.8637 -0.0002 -0.0025 0.0011 -0.0099 -0.0012 0.0006 -0.0001 0.0001 -0.0152 0.0086 9. (0.99498) BD ( 1) C 9 - H 10 ( 64.14%) 0.8009* C 9 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.3026 0.0144 -0.3982 -0.0189 -0.6925 0.0145 0.0061 0.0129 0.0121 0.0006 0.0125 ( 35.86%) 0.5989* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0061 0.0144 0.0175 10. (0.99550) BD ( 1) C 9 - H 11 ( 63.48%) 0.7967* C 9 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 0.5135 0.0034 -0.0004 0.8568 -0.0049 0.0297 -0.0272 -0.0064 0.0010 0.0058 -0.0003 -0.0002 0.0193 -0.0112 ( 36.52%) 0.6043* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0228 0.0042 0.0000 11. (0.99488) BD ( 1) C 9 - H 12 ( 63.66%) 0.7979* C 9 s( 26.52%)p 2.77( 73.42%)d 0.00( 0.05%) 0.0000 0.5150 0.0023 -0.0003 -0.2912 0.0135 -0.3601 -0.0190 0.7204 -0.0125 0.0052 -0.0130 -0.0110 0.0012 0.0142 ( 36.34%) 0.6028* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0056 0.0136 -0.0179 12. (0.99224) BD ( 1) C 9 - N 18 ( 33.12%) 0.5755* C 9 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.2968 0.0142 -0.8402 -0.0367 0.0191 -0.0010 0.0223 -0.0003 0.0016 0.0278 0.0204 ( 66.88%) 0.8178* N 18 s( 25.37%)p 2.94( 74.60%)d 0.00( 0.03%) 0.0000 -0.5036 0.0014 0.0001 -0.2913 0.0011 0.8131 0.0002 -0.0095 -0.0012 0.0100 0.0001 0.0000 0.0114 0.0086 13. (0.98519) BD ( 1) C 13 - H 14 ( 65.40%) 0.8087* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.8581 -0.0095 -0.0108 0.0201 0.0365 -0.0153 -0.0034 0.0008 0.0013 0.0184 -0.0102 ( 34.60%) 0.5882* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0235 -0.0020 0.0012 14. (0.98519) BD ( 1) C 13 - H 15 ( 65.39%) 0.8087* C 13 s( 26.10%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 -0.2956 0.0221 0.8056 -0.0022 0.0383 -0.0154 -0.0142 0.0009 0.0013 -0.0122 -0.0102 ( 34.61%) 0.5883* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0059 -0.0228 0.0011 15. (0.99443) BD ( 1) C 13 - C 16 ( 51.35%) 0.7166* C 13 s( 27.01%)p 2.70( 72.92%)d 0.00( 0.07%) 0.0000 -0.5197 0.0093 -0.0016 0.2849 -0.0065 0.4011 -0.0092 0.6977 0.0124 -0.0078 -0.0130 -0.0183 0.0027 -0.0108 ( 48.65%) 0.6975* C 16 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 -0.7202 -0.0407 -0.0020 -0.2180 -0.0044 -0.3067 -0.0063 -0.5809 0.0138 -0.0042 -0.0081 -0.0114 0.0015 -0.0133 16. (0.98873) BD ( 1) C 13 - N 18 ( 35.48%) 0.5956* C 13 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0204 0.0000 -0.3059 -0.0082 -0.4338 -0.0117 0.7126 0.0268 0.0129 -0.0181 -0.0256 -0.0046 0.0156 ( 64.52%) 0.8033* N 18 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 0.4906 -0.0010 0.0003 0.2787 0.0023 0.3951 0.0032 -0.7247 0.0016 0.0049 -0.0090 -0.0127 -0.0017 0.0103 17. (0.99797) BD ( 1) C 16 - N 17 ( 42.68%) 0.6533* C 16 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.2436 -0.0194 -0.3430 -0.0273 -0.5823 -0.0555 0.0050 0.0073 0.0103 -0.0017 0.0076 ( 57.32%) 0.7571* N 17 s( 45.14%)p 1.21( 54.50%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.2323 0.0030 0.3269 0.0042 0.6198 0.0063 0.0150 0.0275 0.0388 -0.0052 0.0331 18. (0.99320) BD ( 2) C 16 - N 17 ( 47.13%) 0.6865* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0001 0.0000 0.0000 0.8161 -0.0130 -0.5773 0.0092 -0.0013 0.0000 -0.0052 -0.0143 0.0101 -0.0147 0.0000 ( 52.87%) 0.7271* N 17 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.8146 0.0117 -0.5763 -0.0083 -0.0013 0.0000 0.0114 0.0437 -0.0310 0.0326 -0.0001 19. (0.98412) BD ( 3) C 16 - N 17 ( 49.36%) 0.7026* C 16 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 0.4756 -0.0114 0.6736 -0.0161 -0.5642 0.0111 -0.0100 -0.0033 -0.0047 0.0035 0.0162 ( 50.64%) 0.7116* N 17 s( 0.03%)p99.99( 99.57%)d15.36( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4785 0.0078 0.6777 0.0110 -0.5543 -0.0075 0.0272 0.0145 0.0207 -0.0096 -0.0507 20. (0.99973) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.99973) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.99973) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (0.99957) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (0.99970) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.99983) CR ( 1) N 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.99975) CR ( 1) N 18 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (0.98392) LP ( 1) N 17 s( 54.91%)p 0.82( 45.02%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 -0.2214 0.0100 -0.3117 0.0141 -0.5508 0.0213 -0.0061 -0.0120 -0.0169 0.0021 -0.0137 28. (0.00155) RY*( 1) C 1 s( 0.00%)p 1.00( 91.10%)d 0.10( 8.90%) 0.0000 0.0025 0.0052 -0.0008 0.0103 0.4514 0.0139 0.6079 -0.0157 -0.5807 -0.0656 -0.0739 -0.0986 0.0182 0.2630 29. (0.00152) RY*( 2) C 1 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 -0.0001 0.0001 0.0000 0.0167 0.7679 -0.0121 -0.5597 0.0003 0.0114 -0.0824 -0.1499 0.1087 -0.2355 -0.0049 30. (0.00068) RY*( 3) C 1 s( 61.08%)p 0.61( 37.03%)d 0.03( 1.88%) 0.0000 -0.0070 0.7815 0.0069 -0.0159 0.2084 -0.0226 0.2960 -0.0343 0.4872 0.0422 0.0596 0.0845 -0.0152 0.0783 31. (0.00014) RY*( 4) C 1 s( 36.49%)p 1.66( 60.52%)d 0.08( 2.99%) 0.0000 0.0170 0.5735 0.1890 0.0124 -0.2785 0.0177 -0.3946 0.0277 -0.6089 0.0379 0.0752 0.1064 -0.0137 0.1062 32. (0.00000) RY*( 5) C 1 s( 97.81%)p 0.02( 2.15%)d 0.00( 0.04%) 33. (0.00001) RY*( 6) C 1 s( 0.31%)p 3.86( 1.20%)d99.99( 98.49%) 34. (0.00001) RY*( 7) C 1 s( 0.80%)p 3.83( 3.06%)d99.99( 96.14%) 35. (0.00001) RY*( 8) C 1 s( 1.62%)p 1.63( 2.65%)d59.03( 95.73%) 36. (0.00001) RY*( 9) C 1 s( 0.04%)p99.99( 5.40%)d99.99( 94.56%) 37. (0.00001) RY*(10) C 1 s( 1.82%)p 3.79( 6.89%)d50.24( 91.30%) 38. (0.00025) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0400 -0.0023 0.0216 39. (0.00003) RY*( 2) H 2 s( 0.01%)p 1.00( 99.99%) 40. (0.00003) RY*( 3) H 2 s( 0.01%)p99.99( 99.99%) 41. (0.00000) RY*( 4) H 2 s( 0.24%)p99.99( 99.76%) 42. (0.00026) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0157 0.0368 0.0215 43. (0.00003) RY*( 2) H 3 s( 0.01%)p 1.00( 99.99%) 44. (0.00003) RY*( 3) H 3 s( 0.01%)p99.99( 99.99%) 45. (0.00000) RY*( 4) H 3 s( 0.24%)p99.99( 99.76%) 46. (0.00023) RY*( 1) H 4 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0107 -0.0151 0.0387 47. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 50. (0.00154) RY*( 1) C 5 s( 0.08%)p99.99( 91.05%)d99.99( 8.87%) 0.0000 -0.0008 0.0274 -0.0017 0.0011 -0.0287 -0.0206 -0.9534 -0.0010 -0.0203 -0.2863 -0.0180 -0.0029 -0.0381 -0.0705 51. (0.00141) RY*( 2) C 5 s( 0.01%)p 1.00( 91.02%)d 0.10( 8.98%) 0.0000 -0.0015 0.0067 -0.0035 -0.0006 0.0227 -0.0001 -0.0237 0.0229 0.9532 -0.0064 0.2862 0.0873 0.0050 -0.0137 52. (0.00074) RY*( 3) C 5 s( 59.55%)p 0.65( 38.85%)d 0.03( 1.60%) 0.0000 -0.0069 0.7716 0.0034 0.0464 -0.6204 0.0002 0.0340 -0.0002 0.0189 0.0194 -0.0295 -0.0108 0.1123 -0.0447 53. (0.00014) RY*( 4) C 5 s( 37.65%)p 1.56( 58.66%)d 0.10( 3.68%) 0.0000 0.0168 0.5871 0.1776 -0.0354 0.7649 0.0005 -0.0075 0.0012 -0.0174 0.0124 -0.0233 0.0024 0.1545 -0.1106 54. (0.00001) RY*( 5) C 5 s( 0.55%)p15.11( 8.26%)d99.99( 91.20%) 55. (0.00001) RY*( 6) C 5 s( 0.02%)p99.99( 8.29%)d99.99( 91.68%) 56. (0.00000) RY*( 7) C 5 s( 97.65%)p 0.02( 1.97%)d 0.00( 0.37%) 57. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 58. (0.00001) RY*( 9) C 5 s( 3.38%)p 0.18( 0.62%)d28.45( 96.01%) 59. (0.00001) RY*(10) C 5 s( 1.09%)p 0.80( 0.86%)d90.20( 98.05%) 60. (0.00025) RY*( 1) H 6 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0269 0.0322 -0.0029 61. (0.00002) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 62. (0.00003) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 63. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 64. (0.00031) RY*( 1) H 7 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9992 -0.0332 -0.0180 0.0165 65. (0.00003) RY*( 2) H 7 s( 0.01%)p99.99( 99.99%) 66. (0.00003) RY*( 3) H 7 s( 0.13%)p99.99( 99.87%) 67. (0.00000) RY*( 4) H 7 s( 0.09%)p99.99( 99.91%) 68. (0.00024) RY*( 1) H 8 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0260 -0.0170 0.0315 69. (0.00002) RY*( 2) H 8 s( 0.08%)p99.99( 99.92%) 70. (0.00002) RY*( 3) H 8 s( 0.04%)p99.99( 99.96%) 71. (0.00001) RY*( 4) H 8 s( 0.13%)p99.99( 99.87%) 72. (0.00155) RY*( 1) C 9 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0272 -0.0017 -0.0198 -0.8890 -0.0058 -0.3458 -0.0008 -0.0150 -0.1982 0.0031 -0.0164 0.2100 -0.0706 73. (0.00142) RY*( 2) C 9 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.96%) 0.0000 -0.0015 0.0077 -0.0035 0.0002 -0.0244 -0.0006 0.0140 0.0229 0.9534 -0.0071 -0.0134 0.2986 -0.0009 -0.0131 74. (0.00074) RY*( 3) C 9 s( 59.50%)p 0.65( 38.90%)d 0.03( 1.60%) 0.0000 -0.0069 0.7713 0.0034 -0.0153 0.2396 0.0439 -0.5737 -0.0002 0.0172 -0.0557 -0.0002 -0.0317 -0.0994 -0.0447 75. (0.00014) RY*( 4) C 9 s( 37.71%)p 1.55( 58.61%)d 0.10( 3.68%) 0.0000 0.0167 0.5875 0.1780 0.0123 -0.2628 -0.0331 0.7180 0.0011 -0.0169 -0.0879 0.0100 -0.0211 -0.1277 -0.1104 76. (0.00001) RY*( 5) C 9 s( 0.56%)p15.85( 8.94%)d99.99( 90.50%) 77. (0.00001) RY*( 6) C 9 s( 1.01%)p 4.18( 4.23%)d93.65( 94.76%) 78. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 79. (0.00000) RY*( 8) C 9 s( 97.60%)p 0.02( 1.91%)d 0.01( 0.49%) 80. (0.00001) RY*( 9) C 9 s( 2.42%)p 1.93( 4.68%)d38.31( 92.90%) 81. (0.00001) RY*(10) C 9 s( 1.08%)p 0.86( 0.93%)d90.84( 97.99%) 82. (0.00031) RY*( 1) H 10 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0056 -0.0377 0.0165 83. (0.00003) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 84. (0.00003) RY*( 3) H 10 s( 0.14%)p99.99( 99.86%) 85. (0.00000) RY*( 4) H 10 s( 0.09%)p99.99( 99.91%) 86. (0.00025) RY*( 1) H 11 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0394 -0.0147 -0.0028 87. (0.00002) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00003) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 90. (0.00024) RY*( 1) H 12 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0069 -0.0305 0.0313 91. (0.00003) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00002) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.25%)p99.99( 99.75%) 94. (0.00192) RY*( 1) C 13 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0002 0.0000 -0.0264 -0.7786 0.0187 0.5505 0.0001 0.0003 0.0917 -0.0977 0.0687 0.2588 0.0000 95. (0.00162) RY*( 2) C 13 s( 0.73%)p99.99( 88.43%)d14.88( 10.84%) 0.0000 -0.0012 0.0802 0.0293 -0.0103 -0.3026 -0.0147 -0.4277 0.0094 -0.7807 0.0788 -0.0544 -0.0763 -0.0280 -0.3043 96. (0.00091) RY*( 3) C 13 s( 87.81%)p 0.12( 10.33%)d 0.02( 1.86%) 0.0000 0.0025 0.9370 0.0109 -0.0156 0.1786 -0.0222 0.2523 0.0174 -0.0815 0.0850 0.0428 0.0603 -0.0299 -0.0711 97. (0.00032) RY*( 4) C 13 s( 1.68%)p30.88( 51.90%)d27.62( 46.42%) 0.0000 0.0128 0.1256 -0.0295 0.0011 -0.2816 0.0016 -0.3990 -0.0068 0.5296 0.1048 0.2064 0.2941 -0.0363 -0.5682 98. (0.00019) RY*( 5) C 13 s( 1.08%)p 4.73( 5.12%)d86.68( 93.80%) 0.0000 0.0033 0.1040 -0.0019 0.0121 -0.1339 0.0010 -0.1474 -0.0139 0.1057 -0.1489 -0.7912 0.3034 -0.4148 0.1604 99. (0.00019) RY*( 6) C 13 s( 7.19%)p 4.68( 33.66%)d 8.23( 59.15%) 0.0000 0.0084 0.2679 -0.0050 0.0086 -0.2866 0.0186 -0.4218 -0.0359 0.2736 0.0477 -0.0529 -0.6271 0.1637 0.4079 100. (0.00002) RY*( 7) C 13 s( 99.82%)p 0.00( 0.17%)d 0.00( 0.01%) 101. (0.00002) RY*( 8) C 13 s( 0.63%)p16.37( 10.32%)d99.99( 89.05%) 102. (0.00001) RY*( 9) C 13 s( 0.10%)p81.63( 8.11%)d99.99( 91.79%) 103. (0.00001) RY*(10) C 13 s( 0.93%)p 1.35( 1.26%)d99.99( 97.81%) 104. (0.00047) RY*( 1) H 14 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 0.0351 -0.0714 -0.1179 105. (0.00002) RY*( 2) H 14 s( 0.59%)p99.99( 99.41%) 106. (0.00002) RY*( 3) H 14 s( 1.20%)p82.51( 98.80%) 107. (0.00000) RY*( 4) H 14 s( 0.29%)p99.99( 99.71%) 108. (0.00047) RY*( 1) H 15 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 -0.0792 0.0095 -0.1177 109. (0.00002) RY*( 2) H 15 s( 0.51%)p99.99( 99.49%) 110. (0.00002) RY*( 3) H 15 s( 1.28%)p77.43( 98.72%) 111. (0.00000) RY*( 4) H 15 s( 0.29%)p99.99( 99.71%) 112. (0.00925) RY*( 1) C 16 s( 17.97%)p 4.53( 81.40%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 -0.0174 0.2941 -0.0245 0.4141 -0.0557 0.7430 0.0161 0.0341 0.0479 -0.0056 0.0503 113. (0.00133) RY*( 2) C 16 s( 0.00%)p 1.00( 85.46%)d 0.17( 14.54%) 0.0000 0.0000 0.0002 0.0001 0.0193 0.7544 -0.0137 -0.5338 -0.0001 -0.0013 0.0825 0.2354 -0.1670 0.2351 -0.0005 114. (0.00106) RY*( 3) C 16 s( 15.11%)p 5.26( 79.49%)d 0.36( 5.41%) 0.0000 -0.0184 0.3812 0.0734 0.0074 0.3604 0.0105 0.5110 -0.0354 -0.6344 0.0821 0.0716 0.1018 -0.0290 -0.1761 115. (0.00043) RY*( 4) C 16 s( 67.57%)p 0.32( 21.70%)d 0.16( 10.73%) 0.0000 -0.0087 0.7570 0.3203 -0.0112 -0.2648 -0.0158 -0.3738 -0.0260 -0.0778 -0.1208 -0.1145 -0.1621 0.0421 0.2271 116. (0.00005) RY*( 5) C 16 s( 66.89%)p 0.06( 4.05%)d 0.43( 29.06%) 117. (0.00000) RY*( 6) C 16 s( 0.47%)p 4.79( 2.23%)d99.99( 97.31%) 118. (0.00000) RY*( 7) C 16 s( 5.39%)p 1.25( 6.76%)d16.31( 87.86%) 119. (0.00001) RY*( 8) C 16 s( 8.90%)p 0.59( 5.24%)d 9.65( 85.86%) 120. (0.00001) RY*( 9) C 16 s( 0.05%)p99.99( 5.29%)d99.99( 94.67%) 121. (0.00001) RY*(10) C 16 s( 17.60%)p 0.49( 8.62%)d 4.19( 73.78%) 122. (0.00111) RY*( 1) N 17 s( 72.05%)p 0.38( 27.07%)d 0.01( 0.88%) 0.0000 0.0254 0.8482 0.0180 0.0127 -0.2320 0.0179 -0.3271 0.0290 -0.3295 -0.0023 -0.0306 -0.0429 0.0007 -0.0778 123. (0.00008) RY*( 2) N 17 s( 21.24%)p 2.90( 61.53%)d 0.81( 17.23%) 124. (0.00001) RY*( 3) N 17 s( 2.96%)p32.51( 96.14%)d 0.30( 0.90%) 125. (0.00001) RY*( 4) N 17 s( 4.08%)p23.22( 94.68%)d 0.31( 1.25%) 126. (0.00000) RY*( 5) N 17 s( 98.19%)p 0.02( 1.56%)d 0.00( 0.24%) 127. (0.00000) RY*( 6) N 17 s( 0.41%)p 3.68( 1.51%)d99.99( 98.07%) 128. (0.00000) RY*( 7) N 17 s( 0.49%)p 7.29( 3.54%)d99.99( 95.97%) 129. (0.00000) RY*( 8) N 17 s( 0.45%)p24.16( 10.91%)d99.99( 88.64%) 130. (0.00000) RY*( 9) N 17 s( 0.05%)p 5.82( 0.27%)d99.99( 99.68%) 131. (0.00000) RY*(10) N 17 s( 0.01%)p99.99( 4.09%)d99.99( 95.90%) 132. (0.00037) RY*( 1) N 18 s( 71.52%)p 0.10( 7.08%)d 0.30( 21.40%) 0.0000 0.0011 0.8457 -0.0028 0.0005 0.1185 -0.0001 0.1211 -0.0045 0.2051 0.3052 0.0661 0.1703 -0.0877 -0.2824 133. (0.00038) RY*( 2) N 18 s( 0.22%)p99.99( 23.59%)d99.99( 76.20%) 0.0000 0.0001 0.0464 -0.0003 -0.0057 -0.3915 0.0040 0.2871 -0.0002 0.0113 -0.0920 0.6662 -0.4576 -0.3162 -0.0153 134. (0.00034) RY*( 3) N 18 s( 14.95%)p 0.02( 0.24%)d 5.67( 84.81%) 0.0000 0.0008 0.3859 0.0223 0.0042 -0.0220 0.0058 -0.0315 -0.0017 -0.0300 -0.8482 0.0603 0.0806 0.3035 0.1628 135. (0.00032) RY*( 4) N 18 s( 0.00%)p 1.00( 10.07%)d 8.93( 89.93%) 0.0000 0.0000 0.0029 0.0000 -0.0133 -0.2609 0.0094 0.1798 -0.0001 -0.0015 -0.2680 -0.4184 0.2996 -0.7501 0.0010 136. (0.00031) RY*( 5) N 18 s( 5.09%)p 7.67( 39.07%)d10.96( 55.84%) 0.0000 0.0008 0.2227 -0.0365 -0.0079 -0.3063 -0.0113 -0.4345 -0.0085 -0.3284 0.2608 0.1816 0.2558 -0.0876 0.6199 137. (0.00028) RY*( 6) N 18 s( 6.15%)p 0.43( 2.64%)d14.83( 91.21%) 0.0000 0.0000 0.2471 0.0208 -0.0053 0.0765 -0.0074 0.1112 0.0196 0.0878 0.0817 -0.4817 -0.6803 -0.0307 0.4579 138. (0.00020) RY*( 7) N 18 s( 1.72%)p31.10( 53.47%)d26.06( 44.82%) 0.0000 0.0003 0.1181 -0.0570 0.0061 -0.4010 0.0086 -0.5697 0.0034 -0.2218 -0.0514 -0.2305 -0.3284 0.0189 -0.5331 139. (0.00010) RY*( 8) N 18 s( 0.91%)p99.99( 97.01%)d 2.28( 2.08%) 0.0000 0.0032 0.0949 0.0098 0.0006 0.2952 0.0020 0.3094 0.0034 -0.8872 0.0093 -0.0169 -0.0619 -0.0452 -0.1206 140. (0.00011) RY*( 9) N 18 s( 0.00%)p 1.00( 66.52%)d 0.50( 33.48%) 0.0000 0.0003 0.0064 0.0006 0.0075 -0.6443 -0.0051 0.4953 0.0003 -0.0685 0.1701 -0.2334 0.1586 0.4755 -0.0112 141. (0.00000) RY*(10) N 18 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 142. (0.00235) BD*( 1) C 1 - H 2 ( 36.44%) 0.6037* C 1 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5146 -0.0037 0.0004 -0.8558 0.0052 0.0127 -0.0128 0.0363 -0.0241 0.0026 0.0052 0.0001 -0.0193 0.0110 ( 63.56%) -0.7972* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0229 0.0017 0.0034 143. (0.00235) BD*( 1) C 1 - H 3 ( 36.45%) 0.6037* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5144 -0.0037 0.0004 0.2995 -0.0138 -0.8019 0.0006 0.0362 -0.0241 0.0143 -0.0016 0.0050 0.0133 0.0110 ( 63.55%) -0.7972* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0061 0.0221 0.0034 144. (0.00203) BD*( 1) C 1 - H 4 ( 36.18%) 0.6015* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.2863 -0.0146 0.4061 -0.0206 -0.6978 -0.0081 -0.0078 0.0113 0.0160 0.0028 -0.0076 ( 63.82%) -0.7988* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0056 -0.0079 0.0211 145. (0.00815) BD*( 1) C 1 - N 18 ( 66.64%) 0.8163* C 1 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) 0.0003 0.4530 -0.0236 0.0026 -0.3073 -0.0148 -0.4357 -0.0210 -0.7119 -0.0284 0.0122 0.0194 0.0275 -0.0043 0.0189 ( 33.36%) -0.5776* N 18 s( 25.21%)p 2.97( 74.76%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 0.0000 0.3017 -0.0023 0.4271 -0.0033 0.6886 0.0018 0.0062 0.0086 0.0122 -0.0022 0.0075 146. (0.00222) BD*( 1) C 5 - H 6 ( 36.52%) 0.6043* C 5 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 -0.5135 -0.0034 0.0004 0.2584 0.0241 -0.8174 0.0137 0.0067 -0.0011 0.0077 0.0001 0.0004 0.0186 0.0112 ( 63.48%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0116 0.0201 0.0000 147. (0.00278) BD*( 1) C 5 - H 7 ( 35.86%) 0.5988* C 5 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.2745 0.0226 0.4188 -0.0073 0.6920 -0.0145 -0.0043 -0.0071 -0.0163 0.0043 -0.0125 ( 64.14%) -0.8009* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0115 -0.0106 -0.0174 148. (0.00206) BD*( 1) C 5 - H 8 ( 36.34%) 0.6028* C 5 s( 26.52%)p 2.77( 73.42%)d 0.00( 0.05%) 0.0000 -0.5150 -0.0023 0.0003 0.2414 0.0225 0.3944 -0.0064 -0.7209 0.0125 -0.0033 0.0059 0.0159 0.0042 -0.0143 ( 63.66%) -0.7979* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0109 -0.0098 0.0179 149. (0.00894) BD*( 1) C 5 - N 18 ( 66.88%) 0.8178* C 5 s( 20.22%)p 3.94( 79.61%)d 0.01( 0.17%) -0.0003 -0.4490 0.0244 -0.0023 -0.8912 -0.0394 -0.0013 0.0012 0.0197 -0.0010 -0.0002 0.0016 0.0002 -0.0357 0.0204 ( 33.12%) -0.5755* N 18 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.8637 -0.0002 -0.0025 0.0011 -0.0099 -0.0012 0.0006 -0.0001 0.0001 -0.0152 0.0086 150. (0.00277) BD*( 1) C 9 - H 10 ( 35.86%) 0.5989* C 9 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.3026 -0.0144 0.3982 0.0189 0.6925 -0.0145 -0.0061 -0.0129 -0.0121 -0.0006 -0.0125 ( 64.14%) -0.8009* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0061 -0.0144 -0.0175 151. (0.00222) BD*( 1) C 9 - H 11 ( 36.52%) 0.6043* C 9 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 -0.5135 -0.0034 0.0004 -0.8568 0.0049 -0.0297 0.0272 0.0064 -0.0010 -0.0058 0.0003 0.0002 -0.0193 0.0112 ( 63.48%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0228 -0.0042 0.0000 152. (0.00206) BD*( 1) C 9 - H 12 ( 36.34%) 0.6028* C 9 s( 26.52%)p 2.77( 73.42%)d 0.00( 0.05%) 0.0000 -0.5150 -0.0023 0.0003 0.2912 -0.0135 0.3601 0.0190 -0.7204 0.0125 -0.0052 0.0130 0.0110 -0.0012 -0.0142 ( 63.66%) -0.7979* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0056 -0.0136 0.0179 153. (0.00894) BD*( 1) C 9 - N 18 ( 66.88%) 0.8178* C 9 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.2968 0.0142 -0.8402 -0.0367 0.0191 -0.0010 0.0223 -0.0003 0.0016 0.0278 0.0204 ( 33.12%) -0.5755* N 18 s( 25.37%)p 2.94( 74.60%)d 0.00( 0.03%) 0.0000 -0.5036 0.0014 0.0001 -0.2913 0.0011 0.8131 0.0002 -0.0095 -0.0012 0.0100 0.0001 0.0000 0.0114 0.0086 154. (0.00635) BD*( 1) C 13 - H 14 ( 34.60%) 0.5882* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.8581 0.0095 0.0108 -0.0201 -0.0365 0.0153 0.0034 -0.0008 -0.0013 -0.0184 0.0102 ( 65.40%) -0.8087* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0235 0.0020 -0.0012 155. (0.00636) BD*( 1) C 13 - H 15 ( 34.61%) 0.5883* C 13 s( 26.10%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 0.2956 -0.0221 -0.8056 0.0022 -0.0383 0.0154 0.0142 -0.0009 -0.0013 0.0122 0.0102 ( 65.39%) -0.8087* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0059 0.0228 -0.0011 156. (0.01168) BD*( 1) C 13 - C 16 ( 48.65%) 0.6975* C 13 s( 27.01%)p 2.70( 72.92%)d 0.00( 0.07%) 0.0000 0.5197 -0.0093 0.0016 -0.2849 0.0065 -0.4011 0.0092 -0.6977 -0.0124 0.0078 0.0130 0.0183 -0.0027 0.0108 ( 51.35%) -0.7166* C 16 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 0.7202 0.0407 0.0020 0.2180 0.0044 0.3067 0.0063 0.5809 -0.0138 0.0042 0.0081 0.0114 -0.0015 0.0133 157. (0.02167) BD*( 1) C 13 - N 18 ( 64.52%) 0.8033* C 13 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0204 0.0000 -0.3059 -0.0082 -0.4338 -0.0117 0.7126 0.0268 0.0129 -0.0181 -0.0256 -0.0046 0.0156 ( 35.48%) -0.5956* N 18 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 0.4906 -0.0010 0.0003 0.2787 0.0023 0.3951 0.0032 -0.7247 0.0016 0.0049 -0.0090 -0.0127 -0.0017 0.0103 158. (0.00495) BD*( 1) C 16 - N 17 ( 57.32%) 0.7571* C 16 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.2436 -0.0194 -0.3430 -0.0273 -0.5823 -0.0555 0.0050 0.0073 0.0103 -0.0017 0.0076 ( 42.68%) -0.6533* N 17 s( 45.14%)p 1.21( 54.50%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.2323 0.0030 0.3269 0.0042 0.6198 0.0063 0.0150 0.0275 0.0388 -0.0052 0.0331 159. (0.01433) BD*( 2) C 16 - N 17 ( 52.87%) 0.7271* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0001 0.0000 0.0000 0.8161 -0.0130 -0.5773 0.0092 -0.0013 0.0000 -0.0052 -0.0143 0.0101 -0.0147 0.0000 ( 47.13%) -0.6865* N 17 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.8146 0.0117 -0.5763 -0.0083 -0.0013 0.0000 0.0114 0.0437 -0.0310 0.0326 -0.0001 160. (0.00760) BD*( 3) C 16 - N 17 ( 50.64%) 0.7116* C 16 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 0.4756 -0.0114 0.6736 -0.0161 -0.5642 0.0111 -0.0100 -0.0033 -0.0047 0.0035 0.0162 ( 49.36%) -0.7026* N 17 s( 0.03%)p99.99( 99.57%)d15.36( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4785 0.0078 0.6777 0.0110 -0.5543 -0.0075 0.0272 0.0145 0.0207 -0.0096 -0.0507 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 ======================================================================================== 16. BD ( 1) C 13 - N 18 34.9 234.8 36.4 234.8 1.5 -- -- -- 17. BD ( 1) C 16 - N 17 145.6 234.6 144.5 234.6 1.0 33.0 54.6 1.5 18. BD ( 2) C 16 - N 17 145.6 234.6 90.1 324.7 90.0 90.1 324.7 90.0 19. BD ( 3) C 16 - N 17 145.6 234.6 124.5 54.8 89.9 123.7 54.8 89.2 27. LP ( 1) N 17 -- -- 145.4 234.6 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 /149. BD*( 1) C 5 - N 18 1.27 0.77 0.040 2. BD ( 1) C 1 - H 3 /153. BD*( 1) C 9 - N 18 1.28 0.77 0.040 3. BD ( 1) C 1 - H 4 /157. BD*( 1) C 13 - N 18 1.32 0.74 0.040 4. BD ( 1) C 1 - N 18 / 51. RY*( 2) C 5 0.41 1.60 0.032 4. BD ( 1) C 1 - N 18 / 73. RY*( 2) C 9 0.41 1.59 0.032 4. BD ( 1) C 1 - N 18 / 95. RY*( 2) C 13 0.57 1.57 0.038 4. BD ( 1) C 1 - N 18 /147. BD*( 1) C 5 - H 7 0.53 1.20 0.032 4. BD ( 1) C 1 - N 18 /149. BD*( 1) C 5 - N 18 0.34 0.97 0.023 4. BD ( 1) C 1 - N 18 /150. BD*( 1) C 9 - H 10 0.52 1.20 0.032 4. BD ( 1) C 1 - N 18 /153. BD*( 1) C 9 - N 18 0.34 0.97 0.023 4. BD ( 1) C 1 - N 18 /156. BD*( 1) C 13 - C 16 0.80 1.18 0.039 4. BD ( 1) C 1 - N 18 /157. BD*( 1) C 13 - N 18 0.36 0.94 0.023 5. BD ( 1) C 5 - H 6 /153. BD*( 1) C 9 - N 18 1.30 0.77 0.040 6. BD ( 1) C 5 - H 7 /145. BD*( 1) C 1 - N 18 1.29 0.76 0.040 7. BD ( 1) C 5 - H 8 /157. BD*( 1) C 13 - N 18 1.50 0.74 0.042 8. BD ( 1) C 5 - N 18 / 29. RY*( 2) C 1 0.46 1.60 0.034 8. BD ( 1) C 5 - N 18 / 72. RY*( 1) C 9 0.63 1.59 0.040 8. BD ( 1) C 5 - N 18 / 94. RY*( 1) C 13 0.61 1.81 0.042 8. BD ( 1) C 5 - N 18 /142. BD*( 1) C 1 - H 2 0.53 1.18 0.032 8. BD ( 1) C 5 - N 18 /145. BD*( 1) C 1 - N 18 0.35 0.96 0.023 8. BD ( 1) C 5 - N 18 /151. BD*( 1) C 9 - H 11 0.51 1.19 0.031 8. BD ( 1) C 5 - N 18 /153. BD*( 1) C 9 - N 18 0.32 0.96 0.022 8. BD ( 1) C 5 - N 18 /154. BD*( 1) C 13 - H 14 0.49 1.17 0.030 8. BD ( 1) C 5 - N 18 /157. BD*( 1) C 13 - N 18 0.28 0.94 0.021 9. BD ( 1) C 9 - H 10 /145. BD*( 1) C 1 - N 18 1.29 0.76 0.040 10. BD ( 1) C 9 - H 11 /149. BD*( 1) C 5 - N 18 1.30 0.77 0.040 11. BD ( 1) C 9 - H 12 /157. BD*( 1) C 13 - N 18 1.50 0.74 0.042 12. BD ( 1) C 9 - N 18 / 29. RY*( 2) C 1 0.48 1.60 0.035 12. BD ( 1) C 9 - N 18 / 50. RY*( 1) C 5 0.63 1.59 0.040 12. BD ( 1) C 9 - N 18 / 94. RY*( 1) C 13 0.61 1.81 0.042 12. BD ( 1) C 9 - N 18 /143. BD*( 1) C 1 - H 3 0.53 1.18 0.032 12. BD ( 1) C 9 - N 18 /145. BD*( 1) C 1 - N 18 0.35 0.96 0.023 12. BD ( 1) C 9 - N 18 /146. BD*( 1) C 5 - H 6 0.50 1.19 0.031 12. BD ( 1) C 9 - N 18 /149. BD*( 1) C 5 - N 18 0.32 0.96 0.022 12. BD ( 1) C 9 - N 18 /155. BD*( 1) C 13 - H 15 0.49 1.17 0.030 12. BD ( 1) C 9 - N 18 /157. BD*( 1) C 13 - N 18 0.28 0.94 0.021 13. BD ( 1) C 13 - H 14 /113. RY*( 2) C 16 0.56 1.45 0.036 13. BD ( 1) C 13 - H 14 /149. BD*( 1) C 5 - N 18 1.32 0.78 0.041 13. BD ( 1) C 13 - H 14 /156. BD*( 1) C 13 - C 16 0.48 0.99 0.028 13. BD ( 1) C 13 - H 14 /158. BD*( 1) C 16 - N 17 1.86 1.46 0.066 13. BD ( 1) C 13 - H 14 /159. BD*( 2) C 16 - N 17 2.23 0.67 0.049 13. BD ( 1) C 13 - H 14 /160. BD*( 3) C 16 - N 17 0.54 0.67 0.024 14. BD ( 1) C 13 - H 15 /113. RY*( 2) C 16 0.56 1.45 0.036 14. BD ( 1) C 13 - H 15 /153. BD*( 1) C 9 - N 18 1.32 0.78 0.041 14. BD ( 1) C 13 - H 15 /156. BD*( 1) C 13 - C 16 0.48 0.99 0.028 14. BD ( 1) C 13 - H 15 /158. BD*( 1) C 16 - N 17 1.86 1.46 0.066 14. BD ( 1) C 13 - H 15 /159. BD*( 2) C 16 - N 17 2.23 0.67 0.049 14. BD ( 1) C 13 - H 15 /160. BD*( 3) C 16 - N 17 0.54 0.67 0.024 15. BD ( 1) C 13 - C 16 /122. RY*( 1) N 17 1.27 2.46 0.071 15. BD ( 1) C 13 - C 16 /145. BD*( 1) C 1 - N 18 0.76 0.96 0.034 15. BD ( 1) C 13 - C 16 /154. BD*( 1) C 13 - H 14 0.31 1.16 0.024 15. BD ( 1) C 13 - C 16 /155. BD*( 1) C 13 - H 15 0.31 1.16 0.024 15. BD ( 1) C 13 - C 16 /158. BD*( 1) C 16 - N 17 2.56 1.63 0.082 16. BD ( 1) C 13 - N 18 / 28. RY*( 1) C 1 0.65 1.60 0.041 16. BD ( 1) C 13 - N 18 / 51. RY*( 2) C 5 0.43 1.60 0.033 16. BD ( 1) C 13 - N 18 / 73. RY*( 2) C 9 0.43 1.60 0.033 16. BD ( 1) C 13 - N 18 /114. RY*( 3) C 16 0.31 1.62 0.028 16. BD ( 1) C 13 - N 18 /144. BD*( 1) C 1 - H 4 0.49 1.19 0.031 16. BD ( 1) C 13 - N 18 /148. BD*( 1) C 5 - H 8 0.48 1.19 0.030 16. BD ( 1) C 13 - N 18 /149. BD*( 1) C 5 - N 18 0.27 0.97 0.020 16. BD ( 1) C 13 - N 18 /152. BD*( 1) C 9 - H 12 0.48 1.19 0.030 16. BD ( 1) C 13 - N 18 /153. BD*( 1) C 9 - N 18 0.27 0.97 0.020 16. BD ( 1) C 13 - N 18 /158. BD*( 1) C 16 - N 17 1.03 1.64 0.052 16. BD ( 1) C 13 - N 18 /160. BD*( 3) C 16 - N 17 1.04 0.85 0.038 17. BD ( 1) C 16 - N 17 / 96. RY*( 3) C 13 0.27 2.41 0.032 17. BD ( 1) C 16 - N 17 /112. RY*( 1) C 16 0.58 1.74 0.040 17. BD ( 1) C 16 - N 17 /156. BD*( 1) C 13 - C 16 2.63 1.47 0.079 18. BD ( 2) C 16 - N 17 /154. BD*( 1) C 13 - H 14 1.01 0.76 0.035 18. BD ( 2) C 16 - N 17 /155. BD*( 1) C 13 - H 15 1.01 0.76 0.035 19. BD ( 3) C 16 - N 17 / 97. RY*( 4) C 13 0.25 1.70 0.026 19. BD ( 3) C 16 - N 17 /154. BD*( 1) C 13 - H 14 0.31 0.76 0.019 19. BD ( 3) C 16 - N 17 /155. BD*( 1) C 13 - H 15 0.31 0.76 0.019 19. BD ( 3) C 16 - N 17 /157. BD*( 1) C 13 - N 18 3.20 0.53 0.052 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.27 10.77 0.068 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.27 10.77 0.068 20. CR ( 1) C 1 / 46. RY*( 1) H 4 0.28 10.76 0.069 21. CR ( 1) C 5 / 60. RY*( 1) H 6 0.27 10.76 0.068 21. CR ( 1) C 5 / 64. RY*( 1) H 7 0.31 10.81 0.073 21. CR ( 1) C 5 / 68. RY*( 1) H 8 0.27 10.76 0.068 22. CR ( 1) C 9 / 82. RY*( 1) H 10 0.31 10.81 0.073 22. CR ( 1) C 9 / 86. RY*( 1) H 11 0.27 10.76 0.068 22. CR ( 1) C 9 / 90. RY*( 1) H 12 0.27 10.76 0.068 23. CR ( 1) C 13 /104. RY*( 1) H 14 0.28 10.82 0.069 23. CR ( 1) C 13 /108. RY*( 1) H 15 0.28 10.82 0.069 23. CR ( 1) C 13 /112. RY*( 1) C 16 0.62 10.86 0.104 23. CR ( 1) C 13 /139. RY*( 8) N 18 0.37 11.12 0.081 23. CR ( 1) C 13 /158. BD*( 1) C 16 - N 17 1.78 11.06 0.177 24. CR ( 1) C 16 / 95. RY*( 2) C 13 0.55 10.92 0.098 24. CR ( 1) C 16 /122. RY*( 1) N 17 0.46 11.82 0.093 24. CR ( 1) C 16 /123. RY*( 2) N 17 0.42 11.40 0.088 24. CR ( 1) C 16 /158. BD*( 1) C 16 - N 17 0.37 10.99 0.081 25. CR ( 1) N 17 /112. RY*( 1) C 16 3.34 14.77 0.282 25. CR ( 1) N 17 /156. BD*( 1) C 13 - C 16 2.38 14.50 0.236 26. CR ( 1) N 18 / 30. RY*( 3) C 1 0.38 15.43 0.097 26. CR ( 1) N 18 / 52. RY*( 3) C 5 0.39 15.39 0.098 26. CR ( 1) N 18 / 74. RY*( 3) C 9 0.39 15.39 0.098 27. LP ( 1) N 17 /112. RY*( 1) C 16 8.34 1.20 0.127 27. LP ( 1) N 17 /116. RY*( 5) C 16 0.41 4.49 0.054 27. LP ( 1) N 17 /156. BD*( 1) C 13 - C 16 6.36 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 0.99552 -0.72681 149(v) 2. BD ( 1) C 1 - H 3 0.99551 -0.72677 153(v) 3. BD ( 1) C 1 - H 4 0.99487 -0.72526 157(v) 4. BD ( 1) C 1 - N 18 0.99175 -0.92284 156(v),95(v),147(v),150(v) 73(v),51(v),157(g),149(g) 153(g) 5. BD ( 1) C 5 - H 6 0.99550 -0.72199 153(v) 6. BD ( 1) C 5 - H 7 0.99498 -0.72018 145(v) 7. BD ( 1) C 5 - H 8 0.99488 -0.72140 157(v) 8. BD ( 1) C 5 - N 18 0.99224 -0.92016 72(v),94(v),142(v),151(v) 154(v),29(v),145(g),153(g) 157(g) 9. BD ( 1) C 9 - H 10 0.99498 -0.72017 145(v) 10. BD ( 1) C 9 - H 11 0.99550 -0.72197 149(v) 11. BD ( 1) C 9 - H 12 0.99488 -0.72139 157(v) 12. BD ( 1) C 9 - N 18 0.99224 -0.92025 50(v),94(v),143(v),146(v) 155(v),29(v),145(g),149(g) 157(g) 13. BD ( 1) C 13 - H 14 0.98519 -0.74003 159(v),158(v),149(v),113(v) 160(v),156(g) 14. BD ( 1) C 13 - H 15 0.98519 -0.74000 159(v),158(v),153(v),113(v) 160(v),156(g) 15. BD ( 1) C 13 - C 16 0.99443 -0.91568 158(g),122(v),145(v),154(g) 155(g) 16. BD ( 1) C 13 - N 18 0.98873 -0.92406 160(v),158(v),28(v),144(v) 152(v),148(v),51(v),73(v) 114(v),149(g),153(g) 17. BD ( 1) C 16 - N 17 0.99797 -1.21717 156(g),112(g),96(v) 18. BD ( 2) C 16 - N 17 0.99320 -0.50921 154(v),155(v) 19. BD ( 3) C 16 - N 17 0.98412 -0.50995 157(v),155(v),154(v),97(v) 20. CR ( 1) C 1 0.99973 -10.30706 46(v),38(v),42(v) 21. CR ( 1) C 5 0.99973 -10.30162 64(v),68(v),60(v) 22. CR ( 1) C 9 0.99973 -10.30165 82(v),90(v),86(v) 23. CR ( 1) C 13 0.99957 -10.34250 158(v),112(v),139(v),104(v) 108(v) 24. CR ( 1) C 16 0.99970 -10.27371 95(v),122(v),123(v),158(g) 25. CR ( 1) N 17 0.99983 -14.25139 112(v),156(v) 26. CR ( 1) N 18 0.99975 -14.50019 74(v),52(v),30(v) 27. LP ( 1) N 17 0.98392 -0.68179 112(v),156(v),116(v) 28. RY*( 1) C 1 0.00155 0.67201 29. RY*( 2) C 1 0.00152 0.67757 30. RY*( 3) C 1 0.00068 0.93171 31. RY*( 4) C 1 0.00014 0.82918 32. RY*( 5) C 1 0.00000 3.91938 33. RY*( 6) C 1 0.00001 1.98481 34. RY*( 7) C 1 0.00001 1.91832 35. RY*( 8) C 1 0.00001 2.01134 36. RY*( 9) C 1 0.00001 2.15312 37. RY*( 10) C 1 0.00001 1.99836 38. RY*( 1) H 2 0.00025 0.46153 39. RY*( 2) H 2 0.00003 2.15345 40. RY*( 3) H 2 0.00003 2.15225 41. RY*( 4) H 2 0.00000 2.75744 42. RY*( 1) H 3 0.00026 0.46180 43. RY*( 2) H 3 0.00003 2.15321 44. RY*( 3) H 3 0.00003 2.15250 45. RY*( 4) H 3 0.00000 2.75732 46. RY*( 1) H 4 0.00023 0.45748 47. RY*( 2) H 4 0.00003 2.15779 48. RY*( 3) H 4 0.00003 2.15595 49. RY*( 4) H 4 0.00000 2.76459 50. RY*( 1) C 5 0.00154 0.66701 51. RY*( 2) C 5 0.00141 0.67262 52. RY*( 3) C 5 0.00074 0.89013 53. RY*( 4) C 5 0.00014 0.83125 54. RY*( 5) C 5 0.00001 1.88207 55. RY*( 6) C 5 0.00001 1.87694 56. RY*( 7) C 5 0.00000 3.93097 57. RY*( 8) C 5 0.00001 2.14306 58. RY*( 9) C 5 0.00001 2.07540 59. RY*( 10) C 5 0.00001 2.12237 60. RY*( 1) H 6 0.00025 0.46313 61. RY*( 2) H 6 0.00002 2.14742 62. RY*( 3) H 6 0.00003 2.16333 63. RY*( 4) H 6 0.00000 2.76582 64. RY*( 1) H 7 0.00031 0.50549 65. RY*( 2) H 7 0.00003 2.16401 66. RY*( 3) H 7 0.00003 2.18668 67. RY*( 4) H 7 0.00000 2.75509 68. RY*( 1) H 8 0.00024 0.46240 69. RY*( 2) H 8 0.00002 2.15471 70. RY*( 3) H 8 0.00002 2.29987 71. RY*( 4) H 8 0.00001 2.62451 72. RY*( 1) C 9 0.00155 0.66692 73. RY*( 2) C 9 0.00142 0.67213 74. RY*( 3) C 9 0.00074 0.88928 75. RY*( 4) C 9 0.00014 0.83210 76. RY*( 5) C 9 0.00001 2.00389 77. RY*( 6) C 9 0.00001 1.88019 78. RY*( 7) C 9 0.00001 2.02121 79. RY*( 8) C 9 0.00000 3.93408 80. RY*( 9) C 9 0.00001 2.06734 81. RY*( 10) C 9 0.00001 2.12368 82. RY*( 1) H 10 0.00031 0.50539 83. RY*( 2) H 10 0.00003 2.16404 84. RY*( 3) H 10 0.00003 2.18639 85. RY*( 4) H 10 0.00000 2.75526 86. RY*( 1) H 11 0.00025 0.46304 87. RY*( 2) H 11 0.00002 2.14735 88. RY*( 3) H 11 0.00003 2.16322 89. RY*( 4) H 11 0.00000 2.76592 90. RY*( 1) H 12 0.00024 0.46235 91. RY*( 2) H 12 0.00003 2.15353 92. RY*( 3) H 12 0.00002 2.15904 93. RY*( 4) H 12 0.00000 2.76647 94. RY*( 1) C 13 0.00192 0.88521 95. RY*( 2) C 13 0.00162 0.64995 96. RY*( 3) C 13 0.00091 1.19173 97. RY*( 4) C 13 0.00032 1.18723 98. RY*( 5) C 13 0.00019 1.86466 99. RY*( 6) C 13 0.00019 1.41212 100. RY*( 7) C 13 0.00002 4.16988 101. RY*( 8) C 13 0.00002 1.99651 102. RY*( 9) C 13 0.00001 1.97118 103. RY*( 10) C 13 0.00001 1.92553 104. RY*( 1) H 14 0.00047 0.47824 105. RY*( 2) H 14 0.00002 2.18998 106. RY*( 3) H 14 0.00002 2.16067 107. RY*( 4) H 14 0.00000 2.74334 108. RY*( 1) H 15 0.00047 0.47839 109. RY*( 2) H 15 0.00002 2.19062 110. RY*( 3) H 15 0.00002 2.15947 111. RY*( 4) H 15 0.00000 2.74336 112. RY*( 1) C 16 0.00925 0.52117 113. RY*( 2) C 16 0.00133 0.70658 114. RY*( 3) C 16 0.00106 0.69706 115. RY*( 4) C 16 0.00043 0.93548 116. RY*( 5) C 16 0.00005 3.80552 117. RY*( 6) C 16 0.00000 1.76496 118. RY*( 7) C 16 0.00000 2.09556 119. RY*( 8) C 16 0.00001 2.21223 120. RY*( 9) C 16 0.00001 1.69324 121. RY*( 10) C 16 0.00001 2.21960 122. RY*( 1) N 17 0.00111 1.54149 123. RY*( 2) N 17 0.00008 1.12209 124. RY*( 3) N 17 0.00001 0.67180 125. RY*( 4) N 17 0.00001 0.69503 126. RY*( 5) N 17 0.00000 3.87639 127. RY*( 6) N 17 0.00000 1.63000 128. RY*( 7) N 17 0.00000 1.73859 129. RY*( 8) N 17 0.00000 1.82154 130. RY*( 9) N 17 0.00000 1.62879 131. RY*( 10) N 17 0.00000 1.84724 132. RY*( 1) N 18 0.00037 1.51175 133. RY*( 2) N 18 0.00038 1.57237 134. RY*( 3) N 18 0.00034 1.71867 135. RY*( 4) N 18 0.00032 1.94913 136. RY*( 5) N 18 0.00031 1.73064 137. RY*( 6) N 18 0.00028 2.03526 138. RY*( 7) N 18 0.00020 1.26651 139. RY*( 8) N 18 0.00010 0.77918 140. RY*( 9) N 18 0.00011 1.12037 141. RY*( 10) N 18 0.00000 3.81932 142. BD*( 1) C 1 - H 2 0.00235 0.26291 143. BD*( 1) C 1 - H 3 0.00235 0.26277 144. BD*( 1) C 1 - H 4 0.00203 0.26678 145. BD*( 1) C 1 - N 18 0.00815 0.04345 146. BD*( 1) C 5 - H 6 0.00222 0.26677 147. BD*( 1) C 5 - H 7 0.00278 0.27689 148. BD*( 1) C 5 - H 8 0.00206 0.26951 149. BD*( 1) C 5 - N 18 0.00894 0.04446 150. BD*( 1) C 9 - H 10 0.00277 0.27683 151. BD*( 1) C 9 - H 11 0.00222 0.26678 152. BD*( 1) C 9 - H 12 0.00206 0.26948 153. BD*( 1) C 9 - N 18 0.00894 0.04450 154. BD*( 1) C 13 - H 14 0.00635 0.24911 155. BD*( 1) C 13 - H 15 0.00636 0.24900 156. BD*( 1) C 13 - C 16 0.01168 0.25354 157. BD*( 1) C 13 - N 18 0.02167 0.01922 158. BD*( 1) C 16 - N 17 0.00495 0.71765 159. BD*( 2) C 16 - N 17 0.01433 -0.07050 160. BD*( 3) C 16 - N 17 0.00760 -0.07045 ------------------------------- Total Lewis 26.84365 ( 99.4209%) Valence non-Lewis 0.11981 ( 0.4437%) Rydberg non-Lewis 0.03655 ( 0.1354%) ------------------------------- Total unit 1 27.00000 (100.0000%) Charge unit 1 0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99973 -10.30720 2 C 1 S Val( 2S) 0.55841 -0.49286 3 C 1 S Ryd( 3S) 0.00064 1.12003 4 C 1 S Ryd( 4S) 0.00001 4.12125 5 C 1 px Val( 2p) 0.61368 -0.31221 6 C 1 px Ryd( 3p) 0.00156 0.49809 7 C 1 py Val( 2p) 0.58265 -0.30764 8 C 1 py Ryd( 3p) 0.00160 0.48230 9 C 1 pz Val( 2p) 0.48087 -0.29246 10 C 1 pz Ryd( 3p) 0.00168 0.44539 11 C 1 dxy Ryd( 3d) 0.00025 1.99787 12 C 1 dxz Ryd( 3d) 0.00028 1.95984 13 C 1 dyz Ryd( 3d) 0.00047 2.07220 14 C 1 dx2y2 Ryd( 3d) 0.00044 2.28083 15 C 1 dz2 Ryd( 3d) 0.00042 2.15005 16 H 2 S Val( 1S) 0.36411 -0.10602 17 H 2 S Ryd( 2S) 0.00025 0.46546 18 H 2 px Ryd( 2p) 0.00020 2.81877 19 H 2 py Ryd( 2p) 0.00003 2.13881 20 H 2 pz Ryd( 2p) 0.00003 2.10665 21 H 3 S Val( 1S) 0.36414 -0.10613 22 H 3 S Ryd( 2S) 0.00025 0.46573 23 H 3 px Ryd( 2p) 0.00004 2.21868 24 H 3 py Ryd( 2p) 0.00018 2.73883 25 H 3 pz Ryd( 2p) 0.00003 2.10659 26 H 4 S Val( 1S) 0.36109 -0.10110 27 H 4 S Ryd( 2S) 0.00023 0.46215 28 H 4 px Ryd( 2p) 0.00004 2.21684 29 H 4 py Ryd( 2p) 0.00005 2.27463 30 H 4 pz Ryd( 2p) 0.00016 2.58722 31 C 5 S Cor( 1S) 0.99973 -10.30174 32 C 5 S Val( 2S) 0.55949 -0.48845 33 C 5 S Ryd( 3S) 0.00067 1.10041 34 C 5 S Ryd( 4S) 0.00001 4.12376 35 C 5 px Val( 2p) 0.38397 -0.27222 36 C 5 px Ryd( 3p) 0.00176 0.39310 37 C 5 py Val( 2p) 0.64546 -0.31204 38 C 5 py Ryd( 3p) 0.00156 0.51827 39 C 5 pz Val( 2p) 0.64823 -0.31296 40 C 5 pz Ryd( 3p) 0.00149 0.52089 41 C 5 dxy Ryd( 3d) 0.00018 1.99235 42 C 5 dxz Ryd( 3d) 0.00018 1.98671 43 C 5 dyz Ryd( 3d) 0.00035 2.18448 44 C 5 dx2y2 Ryd( 3d) 0.00068 2.13426 45 C 5 dz2 Ryd( 3d) 0.00047 2.16988 46 H 6 S Val( 1S) 0.36479 -0.10265 47 H 6 S Ryd( 2S) 0.00025 0.46740 48 H 6 px Ryd( 2p) 0.00006 2.16604 49 H 6 py Ryd( 2p) 0.00016 2.74796 50 H 6 pz Ryd( 2p) 0.00003 2.16327 51 H 7 S Val( 1S) 0.35841 -0.09014 52 H 7 S Ryd( 2S) 0.00031 0.50398 53 H 7 px Ryd( 2p) 0.00006 2.19198 54 H 7 py Ryd( 2p) 0.00006 2.32667 55 H 7 pz Ryd( 2p) 0.00013 2.59388 56 H 8 S Val( 1S) 0.36263 -0.09949 57 H 8 S Ryd( 2S) 0.00024 0.46679 58 H 8 px Ryd( 2p) 0.00006 2.15522 59 H 8 py Ryd( 2p) 0.00006 2.30015 60 H 8 pz Ryd( 2p) 0.00013 2.62435 61 C 9 S Cor( 1S) 0.99973 -10.30177 62 C 9 S Val( 2S) 0.55947 -0.48845 63 C 9 S Ryd( 3S) 0.00067 1.10010 64 C 9 S Ryd( 4S) 0.00001 4.12383 65 C 9 px Val( 2p) 0.61497 -0.30740 66 C 9 px Ryd( 3p) 0.00157 0.50185 67 C 9 py Val( 2p) 0.41453 -0.27687 68 C 9 py Ryd( 3p) 0.00174 0.40929 69 C 9 pz Val( 2p) 0.64825 -0.31298 70 C 9 pz Ryd( 3p) 0.00149 0.52066 71 C 9 dxy Ryd( 3d) 0.00030 1.93960 72 C 9 dxz Ryd( 3d) 0.00022 2.02045 73 C 9 dyz Ryd( 3d) 0.00030 2.15077 74 C 9 dx2y2 Ryd( 3d) 0.00057 2.18704 75 C 9 dz2 Ryd( 3d) 0.00046 2.16953 76 H 10 S Val( 1S) 0.35841 -0.09019 77 H 10 S Ryd( 2S) 0.00031 0.50385 78 H 10 px Ryd( 2p) 0.00004 2.23100 79 H 10 py Ryd( 2p) 0.00009 2.28709 80 H 10 pz Ryd( 2p) 0.00013 2.59438 81 H 11 S Val( 1S) 0.36477 -0.10262 82 H 11 S Ryd( 2S) 0.00025 0.46731 83 H 11 px Ryd( 2p) 0.00020 2.82217 84 H 11 py Ryd( 2p) 0.00003 2.09187 85 H 11 pz Ryd( 2p) 0.00003 2.16315 86 H 12 S Val( 1S) 0.36262 -0.09949 87 H 12 S Ryd( 2S) 0.00024 0.46672 88 H 12 px Ryd( 2p) 0.00004 2.21897 89 H 12 py Ryd( 2p) 0.00008 2.23712 90 H 12 pz Ryd( 2p) 0.00013 2.62358 91 C 13 S Cor( 1S) 0.99958 -10.34205 92 C 13 S Val( 2S) 0.52763 -0.47724 93 C 13 S Ryd( 3S) 0.00100 1.23125 94 C 13 S Ryd( 4S) 0.00002 4.18109 95 C 13 px Val( 2p) 0.62057 -0.34104 96 C 13 px Ryd( 3p) 0.00175 0.61641 97 C 13 py Val( 2p) 0.58137 -0.33390 98 C 13 py Ryd( 3p) 0.00135 0.53709 99 C 13 pz Val( 2p) 0.44172 -0.30710 100 C 13 pz Ryd( 3p) 0.00164 0.46810 101 C 13 dxy Ryd( 3d) 0.00029 1.93757 102 C 13 dxz Ryd( 3d) 0.00035 1.90845 103 C 13 dyz Ryd( 3d) 0.00053 2.00802 104 C 13 dx2y2 Ryd( 3d) 0.00048 2.26096 105 C 13 dz2 Ryd( 3d) 0.00054 2.13291 106 H 14 S Val( 1S) 0.34487 -0.10787 107 H 14 S Ryd( 2S) 0.00046 0.44784 108 H 14 px Ryd( 2p) 0.00020 2.79493 109 H 14 py Ryd( 2p) 0.00003 2.18793 110 H 14 pz Ryd( 2p) 0.00003 2.14812 111 H 15 S Val( 1S) 0.34489 -0.10796 112 H 15 S Ryd( 2S) 0.00046 0.44800 113 H 15 px Ryd( 2p) 0.00004 2.25427 114 H 15 py Ryd( 2p) 0.00019 2.72848 115 H 15 pz Ryd( 2p) 0.00003 2.14767 116 C 16 S Cor( 1S) 0.99970 -10.27351 117 C 16 S Val( 2S) 0.41900 -0.32307 118 C 16 S Ryd( 3S) 0.00369 0.93466 119 C 16 S Ryd( 4S) 0.00014 3.48898 120 C 16 px Val( 2p) 0.48009 -0.26038 121 C 16 px Ryd( 3p) 0.00196 0.49315 122 C 16 py Val( 2p) 0.48472 -0.24445 123 C 16 py Ryd( 3p) 0.00273 0.51708 124 C 16 pz Val( 2p) 0.49557 -0.17114 125 C 16 pz Ryd( 3p) 0.00704 0.55881 126 C 16 dxy Ryd( 3d) 0.00010 1.84101 127 C 16 dxz Ryd( 3d) 0.00023 2.21886 128 C 16 dyz Ryd( 3d) 0.00023 2.41165 129 C 16 dx2y2 Ryd( 3d) 0.00018 1.80896 130 C 16 dz2 Ryd( 3d) 0.00029 2.39077 131 N 17 S Cor( 1S) 0.99983 -14.24952 132 N 17 S Val( 2S) 0.79841 -0.75082 133 N 17 S Ryd( 3S) 0.00208 1.73398 134 N 17 S Ryd( 4S) 0.00000 3.91923 135 N 17 px Val( 2p) 0.54749 -0.30831 136 N 17 px Ryd( 3p) 0.00027 0.65049 137 N 17 py Val( 2p) 0.56490 -0.31174 138 N 17 py Ryd( 3p) 0.00042 0.64955 139 N 17 pz Val( 2p) 0.67208 -0.32765 140 N 17 pz Ryd( 3p) 0.00066 0.64373 141 N 17 dxy Ryd( 3d) 0.00061 1.66857 142 N 17 dxz Ryd( 3d) 0.00170 1.82818 143 N 17 dyz Ryd( 3d) 0.00188 1.97686 144 N 17 dx2y2 Ryd( 3d) 0.00063 1.63359 145 N 17 dz2 Ryd( 3d) 0.00211 1.88412 146 N 18 S Cor( 1S) 0.99975 -14.50009 147 N 18 S Val( 2S) 0.62976 -0.83727 148 N 18 S Ryd( 3S) 0.00035 1.53835 149 N 18 S Ryd( 4S) 0.00000 3.83152 150 N 18 px Val( 2p) 0.67585 -0.51527 151 N 18 px Ryd( 3p) 0.00021 0.81944 152 N 18 py Val( 2p) 0.67391 -0.51519 153 N 18 py Ryd( 3p) 0.00022 0.81270 154 N 18 pz Val( 2p) 0.66204 -0.51399 155 N 18 pz Ryd( 3p) 0.00015 0.75975 156 N 18 dxy Ryd( 3d) 0.00043 1.84188 157 N 18 dxz Ryd( 3d) 0.00041 1.83983 158 N 18 dyz Ryd( 3d) 0.00048 1.97900 159 N 18 dx2y2 Ryd( 3d) 0.00050 2.08326 160 N 18 dz2 Ryd( 3d) 0.00045 2.00457 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.24268 0.99973 2.23561 0.00734 3.24268 H 2 0.13539 0.00000 0.36411 0.00051 0.36461 H 3 0.13535 0.00000 0.36414 0.00051 0.36465 H 4 0.13843 0.00000 0.36109 0.00048 0.36157 C 5 -0.24422 0.99973 2.23715 0.00734 3.24422 H 6 0.13470 0.00000 0.36479 0.00050 0.36530 H 7 0.14103 0.00000 0.35841 0.00056 0.35897 H 8 0.13688 0.00000 0.36263 0.00049 0.36312 C 9 -0.24427 0.99973 2.23720 0.00734 3.24427 H 10 0.14102 0.00000 0.35841 0.00056 0.35898 H 11 0.13472 0.00000 0.36477 0.00050 0.36528 H 12 0.13690 0.00000 0.36262 0.00049 0.36310 C 13 -0.17881 0.99958 2.17129 0.00794 3.17881 H 14 0.15441 0.00000 0.34487 0.00072 0.34559 H 15 0.15439 0.00000 0.34489 0.00072 0.34561 C 16 0.10433 0.99970 1.87938 0.01659 2.89567 N 17 -0.09308 0.99983 2.58288 0.01037 3.59308 N 18 -0.14450 0.99975 2.64155 0.00320 3.64450 ======================================================================= * Total * 0.50000 6.99804 19.93580 0.06617 27.00000 Natural Population -------------------------------------------------------- Core 6.99804 ( 99.9720% of 7) Valence 19.93580 ( 99.6790% of 20) Natural Minimal Basis 26.93383 ( 99.7549% of 27) Natural Rydberg Basis 0.06617 ( 0.2451% of 27) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.56)2p( 1.68) H 2 1S( 0.36) H 3 1S( 0.36) H 4 1S( 0.36) C 5 [core]2S( 0.56)2p( 1.68) H 6 1S( 0.36) H 7 1S( 0.36) H 8 1S( 0.36) C 9 [core]2S( 0.56)2p( 1.68) H 10 1S( 0.36) H 11 1S( 0.36) H 12 1S( 0.36) C 13 [core]2S( 0.53)2p( 1.64) H 14 1S( 0.34) H 15 1S( 0.34) C 16 [core]2S( 0.42)2p( 1.46)3p( 0.01) N 17 [core]2S( 0.80)2p( 1.78)3d( 0.01) N 18 [core]2S( 0.63)2p( 2.01) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 26.84365 0.15635 7 19 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 6.99803 ( 99.972% of 7) Valence Lewis 19.84562 ( 99.228% of 20) ================== ============================ Total Lewis 26.84365 ( 99.421% of 27) ----------------------------------------------------- Valence non-Lewis 0.11981 ( 0.444% of 27) Rydberg non-Lewis 0.03655 ( 0.135% of 27) ================== ============================ Total non-Lewis 0.15635 ( 0.579% of 27) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99552) BD ( 1) C 1 - H 2 ( 63.56%) 0.7972* C 1 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5146 0.0037 -0.0004 0.8558 -0.0052 -0.0127 0.0128 -0.0363 0.0241 -0.0026 -0.0052 -0.0001 0.0193 -0.0110 ( 36.44%) 0.6037* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0229 -0.0017 -0.0034 2. (0.99551) BD ( 1) C 1 - H 3 ( 63.55%) 0.7972* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5144 0.0037 -0.0004 -0.2995 0.0138 0.8019 -0.0006 -0.0362 0.0241 -0.0143 0.0016 -0.0050 -0.0133 -0.0110 ( 36.45%) 0.6037* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0061 -0.0221 -0.0034 3. (0.99487) BD ( 1) C 1 - H 4 ( 63.82%) 0.7988* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.2863 0.0146 -0.4061 0.0206 0.6978 0.0081 0.0078 -0.0113 -0.0160 -0.0028 0.0076 ( 36.18%) 0.6015* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0056 0.0079 -0.0211 4. (0.99175) BD ( 1) C 1 - N 18 ( 33.36%) 0.5776* C 1 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) 0.0003 0.4530 -0.0236 0.0026 -0.3073 -0.0148 -0.4357 -0.0210 -0.7119 -0.0284 0.0122 0.0194 0.0275 -0.0043 0.0189 ( 66.64%) 0.8163* N 18 s( 25.21%)p 2.97( 74.76%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 0.0000 0.3017 -0.0023 0.4271 -0.0033 0.6886 0.0018 0.0062 0.0086 0.0122 -0.0022 0.0075 5. (0.99550) BD ( 1) C 5 - H 6 ( 63.48%) 0.7967* C 5 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 0.5135 0.0034 -0.0004 -0.2584 -0.0241 0.8174 -0.0137 -0.0067 0.0011 -0.0077 -0.0001 -0.0004 -0.0186 -0.0112 ( 36.52%) 0.6043* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0116 -0.0201 0.0000 6. (0.99498) BD ( 1) C 5 - H 7 ( 64.14%) 0.8009* C 5 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.2745 -0.0226 -0.4188 0.0073 -0.6920 0.0145 0.0043 0.0071 0.0163 -0.0043 0.0125 ( 35.86%) 0.5988* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0115 0.0106 0.0174 7. (0.99488) BD ( 1) C 5 - H 8 ( 63.66%) 0.7979* C 5 s( 26.52%)p 2.77( 73.42%)d 0.00( 0.05%) 0.0000 0.5150 0.0023 -0.0003 -0.2414 -0.0225 -0.3944 0.0064 0.7209 -0.0125 0.0033 -0.0059 -0.0159 -0.0042 0.0143 ( 36.34%) 0.6028* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0109 0.0098 -0.0179 8. (0.99224) BD ( 1) C 5 - N 18 ( 33.12%) 0.5755* C 5 s( 20.22%)p 3.94( 79.61%)d 0.01( 0.17%) -0.0003 -0.4490 0.0244 -0.0023 -0.8912 -0.0394 -0.0013 0.0012 0.0197 -0.0010 -0.0002 0.0016 0.0002 -0.0357 0.0204 ( 66.88%) 0.8178* N 18 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.8637 -0.0002 -0.0025 0.0011 -0.0099 -0.0012 0.0006 -0.0001 0.0001 -0.0152 0.0086 9. (0.99498) BD ( 1) C 9 - H 10 ( 64.14%) 0.8009* C 9 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.3026 0.0144 -0.3982 -0.0189 -0.6925 0.0145 0.0061 0.0129 0.0121 0.0006 0.0125 ( 35.86%) 0.5989* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0061 0.0144 0.0175 10. (0.99550) BD ( 1) C 9 - H 11 ( 63.48%) 0.7967* C 9 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 0.5135 0.0034 -0.0004 0.8568 -0.0049 0.0297 -0.0272 -0.0064 0.0010 0.0058 -0.0003 -0.0002 0.0193 -0.0112 ( 36.52%) 0.6043* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0228 0.0042 0.0000 11. (0.99488) BD ( 1) C 9 - H 12 ( 63.66%) 0.7979* C 9 s( 26.52%)p 2.77( 73.42%)d 0.00( 0.05%) 0.0000 0.5150 0.0023 -0.0003 -0.2912 0.0135 -0.3601 -0.0190 0.7204 -0.0125 0.0052 -0.0130 -0.0110 0.0012 0.0142 ( 36.34%) 0.6028* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0056 0.0136 -0.0179 12. (0.99224) BD ( 1) C 9 - N 18 ( 33.12%) 0.5755* C 9 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.2968 0.0142 -0.8402 -0.0367 0.0191 -0.0010 0.0223 -0.0003 0.0016 0.0278 0.0204 ( 66.88%) 0.8178* N 18 s( 25.37%)p 2.94( 74.60%)d 0.00( 0.03%) 0.0000 -0.5036 0.0014 0.0001 -0.2913 0.0011 0.8131 0.0002 -0.0095 -0.0012 0.0100 0.0001 0.0000 0.0114 0.0086 13. (0.98519) BD ( 1) C 13 - H 14 ( 65.40%) 0.8087* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.8581 -0.0095 -0.0108 0.0201 0.0365 -0.0153 -0.0034 0.0008 0.0013 0.0184 -0.0102 ( 34.60%) 0.5882* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0235 -0.0020 0.0012 14. (0.98519) BD ( 1) C 13 - H 15 ( 65.39%) 0.8087* C 13 s( 26.10%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 -0.2956 0.0221 0.8056 -0.0022 0.0383 -0.0154 -0.0142 0.0009 0.0013 -0.0122 -0.0102 ( 34.61%) 0.5883* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0059 -0.0228 0.0011 15. (0.99443) BD ( 1) C 13 - C 16 ( 51.35%) 0.7166* C 13 s( 27.01%)p 2.70( 72.92%)d 0.00( 0.07%) 0.0000 -0.5197 0.0093 -0.0016 0.2849 -0.0065 0.4011 -0.0092 0.6977 0.0124 -0.0078 -0.0130 -0.0183 0.0027 -0.0108 ( 48.65%) 0.6975* C 16 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 -0.7202 -0.0407 -0.0020 -0.2180 -0.0044 -0.3067 -0.0063 -0.5809 0.0138 -0.0042 -0.0081 -0.0114 0.0015 -0.0133 16. (0.98873) BD ( 1) C 13 - N 18 ( 35.48%) 0.5956* C 13 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0204 0.0000 -0.3059 -0.0082 -0.4338 -0.0117 0.7126 0.0268 0.0129 -0.0181 -0.0256 -0.0046 0.0156 ( 64.52%) 0.8033* N 18 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 0.4906 -0.0010 0.0003 0.2787 0.0023 0.3951 0.0032 -0.7247 0.0016 0.0049 -0.0090 -0.0127 -0.0017 0.0103 17. (0.99797) BD ( 1) C 16 - N 17 ( 42.68%) 0.6533* C 16 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.2436 -0.0194 -0.3430 -0.0273 -0.5823 -0.0555 0.0050 0.0073 0.0103 -0.0017 0.0076 ( 57.32%) 0.7571* N 17 s( 45.14%)p 1.21( 54.50%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.2323 0.0030 0.3269 0.0042 0.6198 0.0063 0.0150 0.0275 0.0388 -0.0052 0.0331 18. (0.99320) BD ( 2) C 16 - N 17 ( 47.13%) 0.6865* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0001 0.0000 0.0000 0.8161 -0.0130 -0.5773 0.0092 -0.0013 0.0000 -0.0052 -0.0143 0.0101 -0.0147 0.0000 ( 52.87%) 0.7271* N 17 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.8146 0.0117 -0.5763 -0.0083 -0.0013 0.0000 0.0114 0.0437 -0.0310 0.0326 -0.0001 19. (0.98412) BD ( 3) C 16 - N 17 ( 49.36%) 0.7026* C 16 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 0.4756 -0.0114 0.6736 -0.0161 -0.5642 0.0111 -0.0100 -0.0033 -0.0047 0.0035 0.0162 ( 50.64%) 0.7116* N 17 s( 0.03%)p99.99( 99.57%)d15.36( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4785 0.0078 0.6777 0.0110 -0.5543 -0.0075 0.0272 0.0145 0.0207 -0.0096 -0.0507 20. (0.99973) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (0.99973) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.99973) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (0.99957) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (0.99970) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (0.99983) CR ( 1) N 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.99975) CR ( 1) N 18 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (0.98392) LP ( 1) N 17 s( 54.91%)p 0.82( 45.02%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 -0.2214 0.0100 -0.3117 0.0141 -0.5508 0.0213 -0.0061 -0.0120 -0.0169 0.0021 -0.0137 28. (0.00155) RY*( 1) C 1 s( 0.00%)p 1.00( 91.10%)d 0.10( 8.90%) 0.0000 0.0025 0.0052 -0.0008 0.0103 0.4514 0.0139 0.6079 -0.0157 -0.5807 -0.0656 -0.0739 -0.0986 0.0182 0.2630 29. (0.00152) RY*( 2) C 1 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 -0.0001 0.0001 0.0000 0.0167 0.7679 -0.0121 -0.5597 0.0003 0.0114 -0.0824 -0.1499 0.1087 -0.2355 -0.0049 30. (0.00068) RY*( 3) C 1 s( 61.08%)p 0.61( 37.03%)d 0.03( 1.88%) 0.0000 -0.0070 0.7815 0.0069 -0.0159 0.2084 -0.0226 0.2960 -0.0343 0.4872 0.0422 0.0596 0.0845 -0.0152 0.0783 31. (0.00014) RY*( 4) C 1 s( 36.49%)p 1.66( 60.52%)d 0.08( 2.99%) 0.0000 0.0170 0.5735 0.1890 0.0124 -0.2785 0.0177 -0.3946 0.0277 -0.6089 0.0379 0.0752 0.1064 -0.0137 0.1062 32. (0.00000) RY*( 5) C 1 s( 97.81%)p 0.02( 2.15%)d 0.00( 0.04%) 33. (0.00001) RY*( 6) C 1 s( 0.31%)p 3.86( 1.20%)d99.99( 98.49%) 34. (0.00001) RY*( 7) C 1 s( 0.80%)p 3.83( 3.06%)d99.99( 96.14%) 35. (0.00001) RY*( 8) C 1 s( 1.62%)p 1.63( 2.65%)d59.03( 95.73%) 36. (0.00001) RY*( 9) C 1 s( 0.04%)p99.99( 5.40%)d99.99( 94.56%) 37. (0.00001) RY*(10) C 1 s( 1.82%)p 3.79( 6.89%)d50.24( 91.30%) 38. (0.00025) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0400 -0.0023 0.0216 39. (0.00003) RY*( 2) H 2 s( 0.01%)p 1.00( 99.99%) 40. (0.00003) RY*( 3) H 2 s( 0.01%)p99.99( 99.99%) 41. (0.00000) RY*( 4) H 2 s( 0.24%)p99.99( 99.76%) 42. (0.00026) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0157 0.0368 0.0215 43. (0.00003) RY*( 2) H 3 s( 0.01%)p 1.00( 99.99%) 44. (0.00003) RY*( 3) H 3 s( 0.01%)p99.99( 99.99%) 45. (0.00000) RY*( 4) H 3 s( 0.24%)p99.99( 99.76%) 46. (0.00023) RY*( 1) H 4 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0107 -0.0151 0.0387 47. (0.00003) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00003) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 50. (0.00154) RY*( 1) C 5 s( 0.08%)p99.99( 91.05%)d99.99( 8.87%) 0.0000 -0.0008 0.0274 -0.0017 0.0011 -0.0287 -0.0206 -0.9534 -0.0010 -0.0203 -0.2863 -0.0180 -0.0029 -0.0381 -0.0705 51. (0.00141) RY*( 2) C 5 s( 0.01%)p 1.00( 91.02%)d 0.10( 8.98%) 0.0000 -0.0015 0.0067 -0.0035 -0.0006 0.0227 -0.0001 -0.0237 0.0229 0.9532 -0.0064 0.2862 0.0873 0.0050 -0.0137 52. (0.00074) RY*( 3) C 5 s( 59.55%)p 0.65( 38.85%)d 0.03( 1.60%) 0.0000 -0.0069 0.7716 0.0034 0.0464 -0.6204 0.0002 0.0340 -0.0002 0.0189 0.0194 -0.0295 -0.0108 0.1123 -0.0447 53. (0.00014) RY*( 4) C 5 s( 37.65%)p 1.56( 58.66%)d 0.10( 3.68%) 0.0000 0.0168 0.5871 0.1776 -0.0354 0.7649 0.0005 -0.0075 0.0012 -0.0174 0.0124 -0.0233 0.0024 0.1545 -0.1106 54. (0.00001) RY*( 5) C 5 s( 0.55%)p15.11( 8.26%)d99.99( 91.20%) 55. (0.00001) RY*( 6) C 5 s( 0.02%)p99.99( 8.29%)d99.99( 91.68%) 56. (0.00000) RY*( 7) C 5 s( 97.65%)p 0.02( 1.97%)d 0.00( 0.37%) 57. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 58. (0.00001) RY*( 9) C 5 s( 3.38%)p 0.18( 0.62%)d28.45( 96.01%) 59. (0.00001) RY*(10) C 5 s( 1.09%)p 0.80( 0.86%)d90.20( 98.05%) 60. (0.00025) RY*( 1) H 6 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0269 0.0322 -0.0029 61. (0.00002) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 62. (0.00003) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 63. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 64. (0.00031) RY*( 1) H 7 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9992 -0.0332 -0.0180 0.0165 65. (0.00003) RY*( 2) H 7 s( 0.01%)p99.99( 99.99%) 66. (0.00003) RY*( 3) H 7 s( 0.13%)p99.99( 99.87%) 67. (0.00000) RY*( 4) H 7 s( 0.09%)p99.99( 99.91%) 68. (0.00024) RY*( 1) H 8 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0260 -0.0170 0.0315 69. (0.00002) RY*( 2) H 8 s( 0.08%)p99.99( 99.92%) 70. (0.00002) RY*( 3) H 8 s( 0.04%)p99.99( 99.96%) 71. (0.00001) RY*( 4) H 8 s( 0.13%)p99.99( 99.87%) 72. (0.00155) RY*( 1) C 9 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0272 -0.0017 -0.0198 -0.8890 -0.0058 -0.3458 -0.0008 -0.0150 -0.1982 0.0031 -0.0164 0.2100 -0.0706 73. (0.00142) RY*( 2) C 9 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.96%) 0.0000 -0.0015 0.0077 -0.0035 0.0002 -0.0244 -0.0006 0.0140 0.0229 0.9534 -0.0071 -0.0134 0.2986 -0.0009 -0.0131 74. (0.00074) RY*( 3) C 9 s( 59.50%)p 0.65( 38.90%)d 0.03( 1.60%) 0.0000 -0.0069 0.7713 0.0034 -0.0153 0.2396 0.0439 -0.5737 -0.0002 0.0172 -0.0557 -0.0002 -0.0317 -0.0994 -0.0447 75. (0.00014) RY*( 4) C 9 s( 37.71%)p 1.55( 58.61%)d 0.10( 3.68%) 0.0000 0.0167 0.5875 0.1780 0.0123 -0.2628 -0.0331 0.7180 0.0011 -0.0169 -0.0879 0.0100 -0.0211 -0.1277 -0.1104 76. (0.00001) RY*( 5) C 9 s( 0.56%)p15.85( 8.94%)d99.99( 90.50%) 77. (0.00001) RY*( 6) C 9 s( 1.01%)p 4.18( 4.23%)d93.65( 94.76%) 78. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 79. (0.00000) RY*( 8) C 9 s( 97.60%)p 0.02( 1.91%)d 0.01( 0.49%) 80. (0.00001) RY*( 9) C 9 s( 2.42%)p 1.93( 4.68%)d38.31( 92.90%) 81. (0.00001) RY*(10) C 9 s( 1.08%)p 0.86( 0.93%)d90.84( 97.99%) 82. (0.00031) RY*( 1) H 10 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0056 -0.0377 0.0165 83. (0.00003) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 84. (0.00003) RY*( 3) H 10 s( 0.14%)p99.99( 99.86%) 85. (0.00000) RY*( 4) H 10 s( 0.09%)p99.99( 99.91%) 86. (0.00025) RY*( 1) H 11 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0394 -0.0147 -0.0028 87. (0.00002) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00003) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 90. (0.00024) RY*( 1) H 12 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0069 -0.0305 0.0313 91. (0.00003) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00002) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.25%)p99.99( 99.75%) 94. (0.00192) RY*( 1) C 13 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0002 0.0000 -0.0264 -0.7786 0.0187 0.5505 0.0001 0.0003 0.0917 -0.0977 0.0687 0.2588 0.0000 95. (0.00162) RY*( 2) C 13 s( 0.73%)p99.99( 88.43%)d14.88( 10.84%) 0.0000 -0.0012 0.0802 0.0293 -0.0103 -0.3026 -0.0147 -0.4277 0.0094 -0.7807 0.0788 -0.0544 -0.0763 -0.0280 -0.3043 96. (0.00091) RY*( 3) C 13 s( 87.81%)p 0.12( 10.33%)d 0.02( 1.86%) 0.0000 0.0025 0.9370 0.0109 -0.0156 0.1786 -0.0222 0.2523 0.0174 -0.0815 0.0850 0.0428 0.0603 -0.0299 -0.0711 97. (0.00032) RY*( 4) C 13 s( 1.68%)p30.88( 51.90%)d27.62( 46.42%) 0.0000 0.0128 0.1256 -0.0295 0.0011 -0.2816 0.0016 -0.3990 -0.0068 0.5296 0.1048 0.2064 0.2941 -0.0363 -0.5682 98. (0.00019) RY*( 5) C 13 s( 1.08%)p 4.73( 5.12%)d86.68( 93.80%) 0.0000 0.0033 0.1040 -0.0019 0.0121 -0.1339 0.0010 -0.1474 -0.0139 0.1057 -0.1489 -0.7912 0.3034 -0.4148 0.1604 99. (0.00019) RY*( 6) C 13 s( 7.19%)p 4.68( 33.66%)d 8.23( 59.15%) 0.0000 0.0084 0.2679 -0.0050 0.0086 -0.2866 0.0186 -0.4218 -0.0359 0.2736 0.0477 -0.0529 -0.6271 0.1637 0.4079 100. (0.00002) RY*( 7) C 13 s( 99.82%)p 0.00( 0.17%)d 0.00( 0.01%) 101. (0.00002) RY*( 8) C 13 s( 0.63%)p16.37( 10.32%)d99.99( 89.05%) 102. (0.00001) RY*( 9) C 13 s( 0.10%)p81.63( 8.11%)d99.99( 91.79%) 103. (0.00001) RY*(10) C 13 s( 0.93%)p 1.35( 1.26%)d99.99( 97.81%) 104. (0.00047) RY*( 1) H 14 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 0.0351 -0.0714 -0.1179 105. (0.00002) RY*( 2) H 14 s( 0.59%)p99.99( 99.41%) 106. (0.00002) RY*( 3) H 14 s( 1.20%)p82.51( 98.80%) 107. (0.00000) RY*( 4) H 14 s( 0.29%)p99.99( 99.71%) 108. (0.00047) RY*( 1) H 15 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 -0.0792 0.0095 -0.1177 109. (0.00002) RY*( 2) H 15 s( 0.51%)p99.99( 99.49%) 110. (0.00002) RY*( 3) H 15 s( 1.28%)p77.43( 98.72%) 111. (0.00000) RY*( 4) H 15 s( 0.29%)p99.99( 99.71%) 112. (0.00925) RY*( 1) C 16 s( 17.97%)p 4.53( 81.40%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 -0.0174 0.2941 -0.0245 0.4141 -0.0557 0.7430 0.0161 0.0341 0.0479 -0.0056 0.0503 113. (0.00133) RY*( 2) C 16 s( 0.00%)p 1.00( 85.46%)d 0.17( 14.54%) 0.0000 0.0000 0.0002 0.0001 0.0193 0.7544 -0.0137 -0.5338 -0.0001 -0.0013 0.0825 0.2354 -0.1670 0.2351 -0.0005 114. (0.00106) RY*( 3) C 16 s( 15.11%)p 5.26( 79.49%)d 0.36( 5.41%) 0.0000 -0.0184 0.3812 0.0734 0.0074 0.3604 0.0105 0.5110 -0.0354 -0.6344 0.0821 0.0716 0.1018 -0.0290 -0.1761 115. (0.00043) RY*( 4) C 16 s( 67.57%)p 0.32( 21.70%)d 0.16( 10.73%) 0.0000 -0.0087 0.7570 0.3203 -0.0112 -0.2648 -0.0158 -0.3738 -0.0260 -0.0778 -0.1208 -0.1145 -0.1621 0.0421 0.2271 116. (0.00005) RY*( 5) C 16 s( 66.89%)p 0.06( 4.05%)d 0.43( 29.06%) 117. (0.00000) RY*( 6) C 16 s( 0.47%)p 4.79( 2.23%)d99.99( 97.31%) 118. (0.00000) RY*( 7) C 16 s( 5.39%)p 1.25( 6.76%)d16.31( 87.86%) 119. (0.00001) RY*( 8) C 16 s( 8.90%)p 0.59( 5.24%)d 9.65( 85.86%) 120. (0.00001) RY*( 9) C 16 s( 0.05%)p99.99( 5.29%)d99.99( 94.67%) 121. (0.00001) RY*(10) C 16 s( 17.60%)p 0.49( 8.62%)d 4.19( 73.78%) 122. (0.00111) RY*( 1) N 17 s( 72.05%)p 0.38( 27.07%)d 0.01( 0.88%) 0.0000 0.0254 0.8482 0.0180 0.0127 -0.2320 0.0179 -0.3271 0.0290 -0.3295 -0.0023 -0.0306 -0.0429 0.0007 -0.0778 123. (0.00008) RY*( 2) N 17 s( 21.24%)p 2.90( 61.53%)d 0.81( 17.23%) 124. (0.00001) RY*( 3) N 17 s( 2.96%)p32.51( 96.14%)d 0.30( 0.90%) 125. (0.00001) RY*( 4) N 17 s( 4.08%)p23.22( 94.68%)d 0.31( 1.25%) 126. (0.00000) RY*( 5) N 17 s( 98.19%)p 0.02( 1.56%)d 0.00( 0.24%) 127. (0.00000) RY*( 6) N 17 s( 0.41%)p 3.68( 1.51%)d99.99( 98.07%) 128. (0.00000) RY*( 7) N 17 s( 0.49%)p 7.29( 3.54%)d99.99( 95.97%) 129. (0.00000) RY*( 8) N 17 s( 0.45%)p24.16( 10.91%)d99.99( 88.64%) 130. (0.00000) RY*( 9) N 17 s( 0.05%)p 5.82( 0.27%)d99.99( 99.68%) 131. (0.00000) RY*(10) N 17 s( 0.01%)p99.99( 4.09%)d99.99( 95.90%) 132. (0.00037) RY*( 1) N 18 s( 71.52%)p 0.10( 7.08%)d 0.30( 21.40%) 0.0000 0.0011 0.8457 -0.0028 0.0005 0.1185 -0.0001 0.1211 -0.0045 0.2051 0.3052 0.0661 0.1703 -0.0877 -0.2824 133. (0.00038) RY*( 2) N 18 s( 0.22%)p99.99( 23.59%)d99.99( 76.20%) 0.0000 0.0001 0.0464 -0.0003 -0.0057 -0.3915 0.0040 0.2871 -0.0002 0.0113 -0.0920 0.6662 -0.4576 -0.3162 -0.0153 134. (0.00034) RY*( 3) N 18 s( 14.95%)p 0.02( 0.24%)d 5.67( 84.81%) 0.0000 0.0008 0.3859 0.0223 0.0042 -0.0220 0.0058 -0.0315 -0.0017 -0.0300 -0.8482 0.0603 0.0806 0.3035 0.1628 135. (0.00032) RY*( 4) N 18 s( 0.00%)p 1.00( 10.07%)d 8.93( 89.93%) 0.0000 0.0000 0.0029 0.0000 -0.0133 -0.2609 0.0094 0.1798 -0.0001 -0.0015 -0.2680 -0.4184 0.2996 -0.7501 0.0010 136. (0.00031) RY*( 5) N 18 s( 5.09%)p 7.67( 39.07%)d10.96( 55.84%) 0.0000 0.0008 0.2227 -0.0365 -0.0079 -0.3063 -0.0113 -0.4345 -0.0085 -0.3284 0.2608 0.1816 0.2558 -0.0876 0.6199 137. (0.00028) RY*( 6) N 18 s( 6.15%)p 0.43( 2.64%)d14.83( 91.21%) 0.0000 0.0000 0.2471 0.0208 -0.0053 0.0765 -0.0074 0.1112 0.0196 0.0878 0.0817 -0.4817 -0.6803 -0.0307 0.4579 138. (0.00020) RY*( 7) N 18 s( 1.72%)p31.10( 53.47%)d26.06( 44.82%) 0.0000 0.0003 0.1181 -0.0570 0.0061 -0.4010 0.0086 -0.5697 0.0034 -0.2218 -0.0514 -0.2305 -0.3284 0.0189 -0.5331 139. (0.00010) RY*( 8) N 18 s( 0.91%)p99.99( 97.01%)d 2.28( 2.08%) 0.0000 0.0032 0.0949 0.0098 0.0006 0.2952 0.0020 0.3094 0.0034 -0.8872 0.0093 -0.0169 -0.0619 -0.0452 -0.1206 140. (0.00011) RY*( 9) N 18 s( 0.00%)p 1.00( 66.52%)d 0.50( 33.48%) 0.0000 0.0003 0.0064 0.0006 0.0075 -0.6443 -0.0051 0.4953 0.0003 -0.0685 0.1701 -0.2334 0.1586 0.4755 -0.0112 141. (0.00000) RY*(10) N 18 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 142. (0.00235) BD*( 1) C 1 - H 2 ( 36.44%) 0.6037* C 1 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5146 -0.0037 0.0004 -0.8558 0.0052 0.0127 -0.0128 0.0363 -0.0241 0.0026 0.0052 0.0001 -0.0193 0.0110 ( 63.56%) -0.7972* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0229 0.0017 0.0034 143. (0.00235) BD*( 1) C 1 - H 3 ( 36.45%) 0.6037* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5144 -0.0037 0.0004 0.2995 -0.0138 -0.8019 0.0006 0.0362 -0.0241 0.0143 -0.0016 0.0050 0.0133 0.0110 ( 63.55%) -0.7972* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0061 0.0221 0.0034 144. (0.00203) BD*( 1) C 1 - H 4 ( 36.18%) 0.6015* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.2863 -0.0146 0.4061 -0.0206 -0.6978 -0.0081 -0.0078 0.0113 0.0160 0.0028 -0.0076 ( 63.82%) -0.7988* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0056 -0.0079 0.0211 145. (0.00815) BD*( 1) C 1 - N 18 ( 66.64%) 0.8163* C 1 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) 0.0003 0.4530 -0.0236 0.0026 -0.3073 -0.0148 -0.4357 -0.0210 -0.7119 -0.0284 0.0122 0.0194 0.0275 -0.0043 0.0189 ( 33.36%) -0.5776* N 18 s( 25.21%)p 2.97( 74.76%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 0.0000 0.3017 -0.0023 0.4271 -0.0033 0.6886 0.0018 0.0062 0.0086 0.0122 -0.0022 0.0075 146. (0.00222) BD*( 1) C 5 - H 6 ( 36.52%) 0.6043* C 5 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 -0.5135 -0.0034 0.0004 0.2584 0.0241 -0.8174 0.0137 0.0067 -0.0011 0.0077 0.0001 0.0004 0.0186 0.0112 ( 63.48%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0116 0.0201 0.0000 147. (0.00278) BD*( 1) C 5 - H 7 ( 35.86%) 0.5988* C 5 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.2745 0.0226 0.4188 -0.0073 0.6920 -0.0145 -0.0043 -0.0071 -0.0163 0.0043 -0.0125 ( 64.14%) -0.8009* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0115 -0.0106 -0.0174 148. (0.00206) BD*( 1) C 5 - H 8 ( 36.34%) 0.6028* C 5 s( 26.52%)p 2.77( 73.42%)d 0.00( 0.05%) 0.0000 -0.5150 -0.0023 0.0003 0.2414 0.0225 0.3944 -0.0064 -0.7209 0.0125 -0.0033 0.0059 0.0159 0.0042 -0.0143 ( 63.66%) -0.7979* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0109 -0.0098 0.0179 149. (0.00894) BD*( 1) C 5 - N 18 ( 66.88%) 0.8178* C 5 s( 20.22%)p 3.94( 79.61%)d 0.01( 0.17%) -0.0003 -0.4490 0.0244 -0.0023 -0.8912 -0.0394 -0.0013 0.0012 0.0197 -0.0010 -0.0002 0.0016 0.0002 -0.0357 0.0204 ( 33.12%) -0.5755* N 18 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.8637 -0.0002 -0.0025 0.0011 -0.0099 -0.0012 0.0006 -0.0001 0.0001 -0.0152 0.0086 150. (0.00277) BD*( 1) C 9 - H 10 ( 35.86%) 0.5989* C 9 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.3026 -0.0144 0.3982 0.0189 0.6925 -0.0145 -0.0061 -0.0129 -0.0121 -0.0006 -0.0125 ( 64.14%) -0.8009* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0061 -0.0144 -0.0175 151. (0.00222) BD*( 1) C 9 - H 11 ( 36.52%) 0.6043* C 9 s( 26.37%)p 2.79( 73.58%)d 0.00( 0.05%) 0.0000 -0.5135 -0.0034 0.0004 -0.8568 0.0049 -0.0297 0.0272 0.0064 -0.0010 -0.0058 0.0003 0.0002 -0.0193 0.0112 ( 63.48%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0228 -0.0042 0.0000 152. (0.00206) BD*( 1) C 9 - H 12 ( 36.34%) 0.6028* C 9 s( 26.52%)p 2.77( 73.42%)d 0.00( 0.05%) 0.0000 -0.5150 -0.0023 0.0003 0.2912 -0.0135 0.3601 0.0190 -0.7204 0.0125 -0.0052 0.0130 0.0110 -0.0012 -0.0142 ( 63.66%) -0.7979* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0056 -0.0136 0.0179 153. (0.00894) BD*( 1) C 9 - N 18 ( 66.88%) 0.8178* C 9 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.2968 0.0142 -0.8402 -0.0367 0.0191 -0.0010 0.0223 -0.0003 0.0016 0.0278 0.0204 ( 33.12%) -0.5755* N 18 s( 25.37%)p 2.94( 74.60%)d 0.00( 0.03%) 0.0000 -0.5036 0.0014 0.0001 -0.2913 0.0011 0.8131 0.0002 -0.0095 -0.0012 0.0100 0.0001 0.0000 0.0114 0.0086 154. (0.00635) BD*( 1) C 13 - H 14 ( 34.60%) 0.5882* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.8581 0.0095 0.0108 -0.0201 -0.0365 0.0153 0.0034 -0.0008 -0.0013 -0.0184 0.0102 ( 65.40%) -0.8087* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0235 0.0020 -0.0012 155. (0.00636) BD*( 1) C 13 - H 15 ( 34.61%) 0.5883* C 13 s( 26.10%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 0.2956 -0.0221 -0.8056 0.0022 -0.0383 0.0154 0.0142 -0.0009 -0.0013 0.0122 0.0102 ( 65.39%) -0.8087* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0059 0.0228 -0.0011 156. (0.01168) BD*( 1) C 13 - C 16 ( 48.65%) 0.6975* C 13 s( 27.01%)p 2.70( 72.92%)d 0.00( 0.07%) 0.0000 0.5197 -0.0093 0.0016 -0.2849 0.0065 -0.4011 0.0092 -0.6977 -0.0124 0.0078 0.0130 0.0183 -0.0027 0.0108 ( 51.35%) -0.7166* C 16 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 0.7202 0.0407 0.0020 0.2180 0.0044 0.3067 0.0063 0.5809 -0.0138 0.0042 0.0081 0.0114 -0.0015 0.0133 157. (0.02167) BD*( 1) C 13 - N 18 ( 64.52%) 0.8033* C 13 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0204 0.0000 -0.3059 -0.0082 -0.4338 -0.0117 0.7126 0.0268 0.0129 -0.0181 -0.0256 -0.0046 0.0156 ( 35.48%) -0.5956* N 18 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 0.4906 -0.0010 0.0003 0.2787 0.0023 0.3951 0.0032 -0.7247 0.0016 0.0049 -0.0090 -0.0127 -0.0017 0.0103 158. (0.00495) BD*( 1) C 16 - N 17 ( 57.32%) 0.7571* C 16 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.2436 -0.0194 -0.3430 -0.0273 -0.5823 -0.0555 0.0050 0.0073 0.0103 -0.0017 0.0076 ( 42.68%) -0.6533* N 17 s( 45.14%)p 1.21( 54.50%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.2323 0.0030 0.3269 0.0042 0.6198 0.0063 0.0150 0.0275 0.0388 -0.0052 0.0331 159. (0.01433) BD*( 2) C 16 - N 17 ( 52.87%) 0.7271* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0001 0.0000 0.0000 0.8161 -0.0130 -0.5773 0.0092 -0.0013 0.0000 -0.0052 -0.0143 0.0101 -0.0147 0.0000 ( 47.13%) -0.6865* N 17 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.8146 0.0117 -0.5763 -0.0083 -0.0013 0.0000 0.0114 0.0437 -0.0310 0.0326 -0.0001 160. (0.00760) BD*( 3) C 16 - N 17 ( 50.64%) 0.7116* C 16 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 0.4756 -0.0114 0.6736 -0.0161 -0.5642 0.0111 -0.0100 -0.0033 -0.0047 0.0035 0.0162 ( 49.36%) -0.7026* N 17 s( 0.03%)p99.99( 99.57%)d15.36( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4785 0.0078 0.6777 0.0110 -0.5543 -0.0075 0.0272 0.0145 0.0207 -0.0096 -0.0507 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 ======================================================================================== 16. BD ( 1) C 13 - N 18 34.9 234.8 36.4 234.8 1.5 -- -- -- 17. BD ( 1) C 16 - N 17 145.6 234.6 144.5 234.6 1.0 33.0 54.6 1.5 18. BD ( 2) C 16 - N 17 145.6 234.6 90.1 324.7 90.0 90.1 324.7 90.0 19. BD ( 3) C 16 - N 17 145.6 234.6 124.5 54.8 89.9 123.7 54.8 89.2 27. LP ( 1) N 17 -- -- 145.4 234.6 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 /149. BD*( 1) C 5 - N 18 1.27 0.77 0.040 2. BD ( 1) C 1 - H 3 /153. BD*( 1) C 9 - N 18 1.28 0.77 0.040 3. BD ( 1) C 1 - H 4 /157. BD*( 1) C 13 - N 18 1.32 0.74 0.040 4. BD ( 1) C 1 - N 18 / 51. RY*( 2) C 5 0.41 1.60 0.032 4. BD ( 1) C 1 - N 18 / 73. RY*( 2) C 9 0.41 1.59 0.032 4. BD ( 1) C 1 - N 18 / 95. RY*( 2) C 13 0.57 1.57 0.038 4. BD ( 1) C 1 - N 18 /147. BD*( 1) C 5 - H 7 0.53 1.20 0.032 4. BD ( 1) C 1 - N 18 /149. BD*( 1) C 5 - N 18 0.34 0.97 0.023 4. BD ( 1) C 1 - N 18 /150. BD*( 1) C 9 - H 10 0.52 1.20 0.032 4. BD ( 1) C 1 - N 18 /153. BD*( 1) C 9 - N 18 0.34 0.97 0.023 4. BD ( 1) C 1 - N 18 /156. BD*( 1) C 13 - C 16 0.80 1.18 0.039 4. BD ( 1) C 1 - N 18 /157. BD*( 1) C 13 - N 18 0.36 0.94 0.023 5. BD ( 1) C 5 - H 6 /153. BD*( 1) C 9 - N 18 1.30 0.77 0.040 6. BD ( 1) C 5 - H 7 /145. BD*( 1) C 1 - N 18 1.29 0.76 0.040 7. BD ( 1) C 5 - H 8 /157. BD*( 1) C 13 - N 18 1.50 0.74 0.042 8. BD ( 1) C 5 - N 18 / 29. RY*( 2) C 1 0.46 1.60 0.034 8. BD ( 1) C 5 - N 18 / 72. RY*( 1) C 9 0.63 1.59 0.040 8. BD ( 1) C 5 - N 18 / 94. RY*( 1) C 13 0.61 1.81 0.042 8. BD ( 1) C 5 - N 18 /142. BD*( 1) C 1 - H 2 0.53 1.18 0.032 8. BD ( 1) C 5 - N 18 /145. BD*( 1) C 1 - N 18 0.35 0.96 0.023 8. BD ( 1) C 5 - N 18 /151. BD*( 1) C 9 - H 11 0.51 1.19 0.031 8. BD ( 1) C 5 - N 18 /153. BD*( 1) C 9 - N 18 0.32 0.96 0.022 8. BD ( 1) C 5 - N 18 /154. BD*( 1) C 13 - H 14 0.49 1.17 0.030 8. BD ( 1) C 5 - N 18 /157. BD*( 1) C 13 - N 18 0.28 0.94 0.021 9. BD ( 1) C 9 - H 10 /145. BD*( 1) C 1 - N 18 1.29 0.76 0.040 10. BD ( 1) C 9 - H 11 /149. BD*( 1) C 5 - N 18 1.30 0.77 0.040 11. BD ( 1) C 9 - H 12 /157. BD*( 1) C 13 - N 18 1.50 0.74 0.042 12. BD ( 1) C 9 - N 18 / 29. RY*( 2) C 1 0.48 1.60 0.035 12. BD ( 1) C 9 - N 18 / 50. RY*( 1) C 5 0.63 1.59 0.040 12. BD ( 1) C 9 - N 18 / 94. RY*( 1) C 13 0.61 1.81 0.042 12. BD ( 1) C 9 - N 18 /143. BD*( 1) C 1 - H 3 0.53 1.18 0.032 12. BD ( 1) C 9 - N 18 /145. BD*( 1) C 1 - N 18 0.35 0.96 0.023 12. BD ( 1) C 9 - N 18 /146. BD*( 1) C 5 - H 6 0.50 1.19 0.031 12. BD ( 1) C 9 - N 18 /149. BD*( 1) C 5 - N 18 0.32 0.96 0.022 12. BD ( 1) C 9 - N 18 /155. BD*( 1) C 13 - H 15 0.49 1.17 0.030 12. BD ( 1) C 9 - N 18 /157. BD*( 1) C 13 - N 18 0.28 0.94 0.021 13. BD ( 1) C 13 - H 14 /113. RY*( 2) C 16 0.56 1.45 0.036 13. BD ( 1) C 13 - H 14 /149. BD*( 1) C 5 - N 18 1.32 0.78 0.041 13. BD ( 1) C 13 - H 14 /156. BD*( 1) C 13 - C 16 0.48 0.99 0.028 13. BD ( 1) C 13 - H 14 /158. BD*( 1) C 16 - N 17 1.86 1.46 0.066 13. BD ( 1) C 13 - H 14 /159. BD*( 2) C 16 - N 17 2.23 0.67 0.049 13. BD ( 1) C 13 - H 14 /160. BD*( 3) C 16 - N 17 0.54 0.67 0.024 14. BD ( 1) C 13 - H 15 /113. RY*( 2) C 16 0.56 1.45 0.036 14. BD ( 1) C 13 - H 15 /153. BD*( 1) C 9 - N 18 1.32 0.78 0.041 14. BD ( 1) C 13 - H 15 /156. BD*( 1) C 13 - C 16 0.48 0.99 0.028 14. BD ( 1) C 13 - H 15 /158. BD*( 1) C 16 - N 17 1.86 1.46 0.066 14. BD ( 1) C 13 - H 15 /159. BD*( 2) C 16 - N 17 2.23 0.67 0.049 14. BD ( 1) C 13 - H 15 /160. BD*( 3) C 16 - N 17 0.54 0.67 0.024 15. BD ( 1) C 13 - C 16 /122. RY*( 1) N 17 1.27 2.46 0.071 15. BD ( 1) C 13 - C 16 /145. BD*( 1) C 1 - N 18 0.76 0.96 0.034 15. BD ( 1) C 13 - C 16 /154. BD*( 1) C 13 - H 14 0.31 1.16 0.024 15. BD ( 1) C 13 - C 16 /155. BD*( 1) C 13 - H 15 0.31 1.16 0.024 15. BD ( 1) C 13 - C 16 /158. BD*( 1) C 16 - N 17 2.56 1.63 0.082 16. BD ( 1) C 13 - N 18 / 28. RY*( 1) C 1 0.65 1.60 0.041 16. BD ( 1) C 13 - N 18 / 51. RY*( 2) C 5 0.43 1.60 0.033 16. BD ( 1) C 13 - N 18 / 73. RY*( 2) C 9 0.43 1.60 0.033 16. BD ( 1) C 13 - N 18 /114. RY*( 3) C 16 0.31 1.62 0.028 16. BD ( 1) C 13 - N 18 /144. BD*( 1) C 1 - H 4 0.49 1.19 0.031 16. BD ( 1) C 13 - N 18 /148. BD*( 1) C 5 - H 8 0.48 1.19 0.030 16. BD ( 1) C 13 - N 18 /149. BD*( 1) C 5 - N 18 0.27 0.97 0.020 16. BD ( 1) C 13 - N 18 /152. BD*( 1) C 9 - H 12 0.48 1.19 0.030 16. BD ( 1) C 13 - N 18 /153. BD*( 1) C 9 - N 18 0.27 0.97 0.020 16. BD ( 1) C 13 - N 18 /158. BD*( 1) C 16 - N 17 1.03 1.64 0.052 16. BD ( 1) C 13 - N 18 /160. BD*( 3) C 16 - N 17 1.04 0.85 0.038 17. BD ( 1) C 16 - N 17 / 96. RY*( 3) C 13 0.27 2.41 0.032 17. BD ( 1) C 16 - N 17 /112. RY*( 1) C 16 0.58 1.74 0.040 17. BD ( 1) C 16 - N 17 /156. BD*( 1) C 13 - C 16 2.63 1.47 0.079 18. BD ( 2) C 16 - N 17 /154. BD*( 1) C 13 - H 14 1.01 0.76 0.035 18. BD ( 2) C 16 - N 17 /155. BD*( 1) C 13 - H 15 1.01 0.76 0.035 19. BD ( 3) C 16 - N 17 / 97. RY*( 4) C 13 0.25 1.70 0.026 19. BD ( 3) C 16 - N 17 /154. BD*( 1) C 13 - H 14 0.31 0.76 0.019 19. BD ( 3) C 16 - N 17 /155. BD*( 1) C 13 - H 15 0.31 0.76 0.019 19. BD ( 3) C 16 - N 17 /157. BD*( 1) C 13 - N 18 3.20 0.53 0.052 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.27 10.77 0.068 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.27 10.77 0.068 20. CR ( 1) C 1 / 46. RY*( 1) H 4 0.28 10.76 0.069 21. CR ( 1) C 5 / 60. RY*( 1) H 6 0.27 10.76 0.068 21. CR ( 1) C 5 / 64. RY*( 1) H 7 0.31 10.81 0.073 21. CR ( 1) C 5 / 68. RY*( 1) H 8 0.27 10.76 0.068 22. CR ( 1) C 9 / 82. RY*( 1) H 10 0.31 10.81 0.073 22. CR ( 1) C 9 / 86. RY*( 1) H 11 0.27 10.76 0.068 22. CR ( 1) C 9 / 90. RY*( 1) H 12 0.27 10.76 0.068 23. CR ( 1) C 13 /104. RY*( 1) H 14 0.28 10.82 0.069 23. CR ( 1) C 13 /108. RY*( 1) H 15 0.28 10.82 0.069 23. CR ( 1) C 13 /112. RY*( 1) C 16 0.62 10.86 0.104 23. CR ( 1) C 13 /139. RY*( 8) N 18 0.37 11.12 0.081 23. CR ( 1) C 13 /158. BD*( 1) C 16 - N 17 1.78 11.06 0.177 24. CR ( 1) C 16 / 95. RY*( 2) C 13 0.55 10.92 0.098 24. CR ( 1) C 16 /122. RY*( 1) N 17 0.46 11.82 0.093 24. CR ( 1) C 16 /123. RY*( 2) N 17 0.42 11.40 0.088 24. CR ( 1) C 16 /158. BD*( 1) C 16 - N 17 0.37 10.99 0.081 25. CR ( 1) N 17 /112. RY*( 1) C 16 3.34 14.77 0.282 25. CR ( 1) N 17 /156. BD*( 1) C 13 - C 16 2.38 14.50 0.236 26. CR ( 1) N 18 / 30. RY*( 3) C 1 0.38 15.43 0.097 26. CR ( 1) N 18 / 52. RY*( 3) C 5 0.39 15.39 0.098 26. CR ( 1) N 18 / 74. RY*( 3) C 9 0.39 15.39 0.098 27. LP ( 1) N 17 /112. RY*( 1) C 16 8.34 1.20 0.127 27. LP ( 1) N 17 /116. RY*( 5) C 16 0.41 4.49 0.054 27. LP ( 1) N 17 /156. BD*( 1) C 13 - C 16 6.36 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 0.99552 -0.72681 149(v) 2. BD ( 1) C 1 - H 3 0.99551 -0.72677 153(v) 3. BD ( 1) C 1 - H 4 0.99487 -0.72526 157(v) 4. BD ( 1) C 1 - N 18 0.99175 -0.92284 156(v),95(v),147(v),150(v) 73(v),51(v),157(g),149(g) 153(g) 5. BD ( 1) C 5 - H 6 0.99550 -0.72199 153(v) 6. BD ( 1) C 5 - H 7 0.99498 -0.72018 145(v) 7. BD ( 1) C 5 - H 8 0.99488 -0.72140 157(v) 8. BD ( 1) C 5 - N 18 0.99224 -0.92016 72(v),94(v),142(v),151(v) 154(v),29(v),145(g),153(g) 157(g) 9. BD ( 1) C 9 - H 10 0.99498 -0.72017 145(v) 10. BD ( 1) C 9 - H 11 0.99550 -0.72197 149(v) 11. BD ( 1) C 9 - H 12 0.99488 -0.72139 157(v) 12. BD ( 1) C 9 - N 18 0.99224 -0.92025 50(v),94(v),143(v),146(v) 155(v),29(v),145(g),149(g) 157(g) 13. BD ( 1) C 13 - H 14 0.98519 -0.74003 159(v),158(v),149(v),113(v) 160(v),156(g) 14. BD ( 1) C 13 - H 15 0.98519 -0.74000 159(v),158(v),153(v),113(v) 160(v),156(g) 15. BD ( 1) C 13 - C 16 0.99443 -0.91568 158(g),122(v),145(v),154(g) 155(g) 16. BD ( 1) C 13 - N 18 0.98873 -0.92406 160(v),158(v),28(v),144(v) 152(v),148(v),51(v),73(v) 114(v),149(g),153(g) 17. BD ( 1) C 16 - N 17 0.99797 -1.21717 156(g),112(g),96(v) 18. BD ( 2) C 16 - N 17 0.99320 -0.50921 154(v),155(v) 19. BD ( 3) C 16 - N 17 0.98412 -0.50995 157(v),155(v),154(v),97(v) 20. CR ( 1) C 1 0.99973 -10.30706 46(v),38(v),42(v) 21. CR ( 1) C 5 0.99973 -10.30162 64(v),68(v),60(v) 22. CR ( 1) C 9 0.99973 -10.30165 82(v),90(v),86(v) 23. CR ( 1) C 13 0.99957 -10.34250 158(v),112(v),139(v),104(v) 108(v) 24. CR ( 1) C 16 0.99970 -10.27371 95(v),122(v),123(v),158(g) 25. CR ( 1) N 17 0.99983 -14.25139 112(v),156(v) 26. CR ( 1) N 18 0.99975 -14.50019 74(v),52(v),30(v) 27. LP ( 1) N 17 0.98392 -0.68179 112(v),156(v),116(v) 28. RY*( 1) C 1 0.00155 0.67201 29. RY*( 2) C 1 0.00152 0.67757 30. RY*( 3) C 1 0.00068 0.93171 31. RY*( 4) C 1 0.00014 0.82918 32. RY*( 5) C 1 0.00000 3.91938 33. RY*( 6) C 1 0.00001 1.98481 34. RY*( 7) C 1 0.00001 1.91832 35. RY*( 8) C 1 0.00001 2.01134 36. RY*( 9) C 1 0.00001 2.15312 37. RY*( 10) C 1 0.00001 1.99836 38. RY*( 1) H 2 0.00025 0.46153 39. RY*( 2) H 2 0.00003 2.15345 40. RY*( 3) H 2 0.00003 2.15225 41. RY*( 4) H 2 0.00000 2.75744 42. RY*( 1) H 3 0.00026 0.46180 43. RY*( 2) H 3 0.00003 2.15321 44. RY*( 3) H 3 0.00003 2.15250 45. RY*( 4) H 3 0.00000 2.75732 46. RY*( 1) H 4 0.00023 0.45748 47. RY*( 2) H 4 0.00003 2.15779 48. RY*( 3) H 4 0.00003 2.15595 49. RY*( 4) H 4 0.00000 2.76459 50. RY*( 1) C 5 0.00154 0.66701 51. RY*( 2) C 5 0.00141 0.67262 52. RY*( 3) C 5 0.00074 0.89013 53. RY*( 4) C 5 0.00014 0.83125 54. RY*( 5) C 5 0.00001 1.88207 55. RY*( 6) C 5 0.00001 1.87694 56. RY*( 7) C 5 0.00000 3.93097 57. RY*( 8) C 5 0.00001 2.14306 58. RY*( 9) C 5 0.00001 2.07540 59. RY*( 10) C 5 0.00001 2.12237 60. RY*( 1) H 6 0.00025 0.46313 61. RY*( 2) H 6 0.00002 2.14742 62. RY*( 3) H 6 0.00003 2.16333 63. RY*( 4) H 6 0.00000 2.76582 64. RY*( 1) H 7 0.00031 0.50549 65. RY*( 2) H 7 0.00003 2.16401 66. RY*( 3) H 7 0.00003 2.18668 67. RY*( 4) H 7 0.00000 2.75509 68. RY*( 1) H 8 0.00024 0.46240 69. RY*( 2) H 8 0.00002 2.15471 70. RY*( 3) H 8 0.00002 2.29987 71. RY*( 4) H 8 0.00001 2.62451 72. RY*( 1) C 9 0.00155 0.66692 73. RY*( 2) C 9 0.00142 0.67213 74. RY*( 3) C 9 0.00074 0.88928 75. RY*( 4) C 9 0.00014 0.83210 76. RY*( 5) C 9 0.00001 2.00389 77. RY*( 6) C 9 0.00001 1.88019 78. RY*( 7) C 9 0.00001 2.02121 79. RY*( 8) C 9 0.00000 3.93408 80. RY*( 9) C 9 0.00001 2.06734 81. RY*( 10) C 9 0.00001 2.12368 82. RY*( 1) H 10 0.00031 0.50539 83. RY*( 2) H 10 0.00003 2.16404 84. RY*( 3) H 10 0.00003 2.18639 85. RY*( 4) H 10 0.00000 2.75526 86. RY*( 1) H 11 0.00025 0.46304 87. RY*( 2) H 11 0.00002 2.14735 88. RY*( 3) H 11 0.00003 2.16322 89. RY*( 4) H 11 0.00000 2.76592 90. RY*( 1) H 12 0.00024 0.46235 91. RY*( 2) H 12 0.00003 2.15353 92. RY*( 3) H 12 0.00002 2.15904 93. RY*( 4) H 12 0.00000 2.76647 94. RY*( 1) C 13 0.00192 0.88521 95. RY*( 2) C 13 0.00162 0.64995 96. RY*( 3) C 13 0.00091 1.19173 97. RY*( 4) C 13 0.00032 1.18723 98. RY*( 5) C 13 0.00019 1.86466 99. RY*( 6) C 13 0.00019 1.41212 100. RY*( 7) C 13 0.00002 4.16988 101. RY*( 8) C 13 0.00002 1.99651 102. RY*( 9) C 13 0.00001 1.97118 103. RY*( 10) C 13 0.00001 1.92553 104. RY*( 1) H 14 0.00047 0.47824 105. RY*( 2) H 14 0.00002 2.18998 106. RY*( 3) H 14 0.00002 2.16067 107. RY*( 4) H 14 0.00000 2.74334 108. RY*( 1) H 15 0.00047 0.47839 109. RY*( 2) H 15 0.00002 2.19062 110. RY*( 3) H 15 0.00002 2.15947 111. RY*( 4) H 15 0.00000 2.74336 112. RY*( 1) C 16 0.00925 0.52117 113. RY*( 2) C 16 0.00133 0.70658 114. RY*( 3) C 16 0.00106 0.69706 115. RY*( 4) C 16 0.00043 0.93548 116. RY*( 5) C 16 0.00005 3.80552 117. RY*( 6) C 16 0.00000 1.76496 118. RY*( 7) C 16 0.00000 2.09556 119. RY*( 8) C 16 0.00001 2.21223 120. RY*( 9) C 16 0.00001 1.69324 121. RY*( 10) C 16 0.00001 2.21960 122. RY*( 1) N 17 0.00111 1.54149 123. RY*( 2) N 17 0.00008 1.12209 124. RY*( 3) N 17 0.00001 0.67180 125. RY*( 4) N 17 0.00001 0.69503 126. RY*( 5) N 17 0.00000 3.87639 127. RY*( 6) N 17 0.00000 1.63000 128. RY*( 7) N 17 0.00000 1.73859 129. RY*( 8) N 17 0.00000 1.82154 130. RY*( 9) N 17 0.00000 1.62879 131. RY*( 10) N 17 0.00000 1.84724 132. RY*( 1) N 18 0.00037 1.51175 133. RY*( 2) N 18 0.00038 1.57237 134. RY*( 3) N 18 0.00034 1.71867 135. RY*( 4) N 18 0.00032 1.94913 136. RY*( 5) N 18 0.00031 1.73064 137. RY*( 6) N 18 0.00028 2.03526 138. RY*( 7) N 18 0.00020 1.26651 139. RY*( 8) N 18 0.00010 0.77918 140. RY*( 9) N 18 0.00011 1.12037 141. RY*( 10) N 18 0.00000 3.81932 142. BD*( 1) C 1 - H 2 0.00235 0.26291 143. BD*( 1) C 1 - H 3 0.00235 0.26277 144. BD*( 1) C 1 - H 4 0.00203 0.26678 145. BD*( 1) C 1 - N 18 0.00815 0.04345 146. BD*( 1) C 5 - H 6 0.00222 0.26677 147. BD*( 1) C 5 - H 7 0.00278 0.27689 148. BD*( 1) C 5 - H 8 0.00206 0.26951 149. BD*( 1) C 5 - N 18 0.00894 0.04446 150. BD*( 1) C 9 - H 10 0.00277 0.27683 151. BD*( 1) C 9 - H 11 0.00222 0.26678 152. BD*( 1) C 9 - H 12 0.00206 0.26948 153. BD*( 1) C 9 - N 18 0.00894 0.04450 154. BD*( 1) C 13 - H 14 0.00635 0.24911 155. BD*( 1) C 13 - H 15 0.00636 0.24900 156. BD*( 1) C 13 - C 16 0.01168 0.25354 157. BD*( 1) C 13 - N 18 0.02167 0.01922 158. BD*( 1) C 16 - N 17 0.00495 0.71765 159. BD*( 2) C 16 - N 17 0.01433 -0.07050 160. BD*( 3) C 16 - N 17 0.00760 -0.07045 ------------------------------- Total Lewis 26.84365 ( 99.4209%) Valence non-Lewis 0.11981 ( 0.4437%) Rydberg non-Lewis 0.03655 ( 0.1354%) ------------------------------- Total unit 1 27.00000 (100.0000%) Charge unit 1 0.50000 1|1|UNPC-CHWS-114|SP|UB3LYP|6-31G(d,p)|C5H11N2(1+)|DL2310|23-Nov-2012| 0||# ub3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity||NMe3CH 2CN+popanalysis||1,1|C,0,0.097351,0.3232,1.193941|H,0,1.187459,0.31636 9,1.169516|H,0,-0.275505,1.347618,1.169433|H,0,-0.257536,-0.179995,2.0 92979|C,0,-1.94247,-0.420005,0.015117|H,0,-2.292724,0.612646,0.006979| H,0,-2.313665,-0.951794,-0.860538|H,0,-2.269227,-0.919485,0.926828|C,0 ,0.07945,-1.847989,0.014221|H,0,-0.297137,-2.375034,-0.862018|H,0,1.16 9792,-1.83307,0.006587|H,0,-0.282222,-2.324129,0.925259|C,0,0.075087,0 .292279,-1.262358|H,0,1.168005,0.298057,-1.225818|H,0,-0.283048,1.3248 25,-1.223409|C,0,-0.389218,-0.361054,-2.482446|N,0,-0.768964,-0.895691 ,-3.438827|N,0,-0.428812,-0.422227,-0.011144||Version=EM64W-G09RevC.01 |HF=-306.3937666|S2=0.|S2-1=0.|S2A=0.|RMSD=4.405e-009|Dipole=0.3869076 ,0.5420707,2.1680998|Quadrupole=2.838717,2.6780357,-5.5167528,0.099021 3,-2.429846,-3.105625|PG=C01 [X(C5H11N2)]||@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 0 hours 3 minutes 59.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 23 12:02:53 2012.