Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4020. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\3rdyearlab\Week 2\ncation_nbo.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,savenbo,full) geom=connectivity ----------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1,73=1/1,7; 99/5=1,9=1/99; ------------ ncation_freq ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.46654 -0.33572 0.12221 H -1.59053 -1.10255 0.8871 H -2.0125 0.56483 0.40398 H -1.82538 -0.70494 -0.83871 C 0.76898 -1.23893 -0.38997 H 0.39288 -1.60119 -1.34694 H 1.82594 -0.986 -0.47545 H 0.62757 -1.99872 0.3789 C 0.18679 1.06154 -1.05669 H -0.37193 1.95129 -0.76578 H 1.24828 1.29655 -1.13711 H -0.18492 0.68143 -2.00842 C 0.51077 0.51311 1.32445 H 0.37149 -0.26031 2.08002 H 1.56972 0.75253 1.22558 H -0.05058 1.40705 1.59688 N 0. 0.00001 -0.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466537 -0.335717 0.122213 2 1 0 -1.590530 -1.102547 0.887100 3 1 0 -2.012503 0.564829 0.403981 4 1 0 -1.825378 -0.704941 -0.838707 5 6 0 0.768975 -1.238929 -0.389974 6 1 0 0.392875 -1.601192 -1.346936 7 1 0 1.825943 -0.985997 -0.475454 8 1 0 0.627573 -1.998720 0.378905 9 6 0 0.186790 1.061539 -1.056690 10 1 0 -0.371930 1.951288 -0.765777 11 1 0 1.248277 1.296547 -1.137109 12 1 0 -0.184923 0.681428 -2.008422 13 6 0 0.510771 0.513106 1.324450 14 1 0 0.371487 -0.260313 2.080018 15 1 0 1.569716 0.752528 1.225581 16 1 0 -0.050575 1.407051 1.596876 17 7 0 -0.000004 0.000006 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090163 1.786508 0.000000 4 H 1.090165 1.786520 1.786506 0.000000 5 C 2.464882 2.686407 3.408889 2.686480 0.000000 6 H 2.686492 3.028772 3.680109 2.445856 1.090166 7 H 3.408884 3.680003 4.232272 3.680094 1.090166 8 H 2.686404 2.445683 3.680002 3.028764 1.090162 9 C 2.464878 3.408878 2.686478 2.686408 2.464873 10 H 2.686462 3.680067 2.445829 3.028759 3.408866 11 H 3.408870 4.232246 3.680089 3.679994 2.686369 12 H 2.686396 3.679992 3.028751 2.445679 2.686459 13 C 2.464878 2.686462 2.686420 3.408883 2.464862 14 H 2.686451 2.445797 3.028757 3.680063 2.686363 15 H 3.408890 3.680085 3.680020 4.232276 2.686467 16 H 2.686413 3.028749 2.445710 3.680013 3.408877 17 N 1.509426 2.128933 2.128939 2.128933 1.509425 6 7 8 9 10 6 H 0.000000 7 H 1.786513 0.000000 8 H 1.786515 1.786512 0.000000 9 C 2.686420 2.686459 3.408871 0.000000 10 H 3.680052 3.680023 4.232241 1.090161 0.000000 11 H 3.028636 2.445709 3.679994 1.090161 1.786517 12 H 2.445765 3.028841 3.680037 1.090160 1.786528 13 C 3.408880 2.686380 2.686441 2.464867 2.686369 14 H 3.680004 3.028613 2.445695 3.408862 3.679999 15 H 3.680054 2.445739 3.028838 2.686397 3.028616 16 H 4.232281 3.680020 3.680028 2.686472 2.445729 17 N 2.128945 2.128928 2.128928 1.509410 2.128903 11 12 13 14 15 11 H 0.000000 12 H 1.786511 0.000000 13 C 2.686442 3.408865 0.000000 14 H 3.680012 4.232235 1.090165 0.000000 15 H 2.445728 3.680026 1.090166 1.786523 0.000000 16 H 3.028845 3.680048 1.090166 1.786523 1.786506 17 N 2.128902 2.128910 1.509421 2.128915 2.128938 16 17 16 H 0.000000 17 N 2.128936 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466535 -0.335761 0.122114 2 1 0 -1.590496 -1.103004 0.886593 3 1 0 -2.012472 0.564639 0.404400 4 1 0 -1.825436 -0.704460 -0.838985 5 6 0 0.768935 -1.238728 -0.390689 6 1 0 0.392776 -1.600468 -1.347825 7 1 0 1.825901 -0.985766 -0.476091 8 1 0 0.627565 -1.998934 0.377787 9 6 0 0.186745 1.062108 -1.056125 10 1 0 -0.371945 1.951707 -0.764699 11 1 0 1.248232 1.297145 -1.136478 12 1 0 -0.185027 0.682518 -2.008042 13 6 0 0.510854 0.512381 1.324699 14 1 0 0.371601 -0.261445 2.079856 15 1 0 1.569796 0.751842 1.225899 16 1 0 -0.050464 1.406186 1.597640 17 7 0 -0.000004 0.000006 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174862 4.6174549 4.6174433 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0905933925 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181270612 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92556 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01161 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29166 0.29680 Alpha virt. eigenvalues -- 0.29682 0.37132 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54823 0.54824 0.54824 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73118 0.73118 0.73120 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27495 1.27497 1.30284 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58819 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63902 1.63902 1.69275 1.69276 Alpha virt. eigenvalues -- 1.69277 1.82226 1.82226 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86857 1.86858 1.86858 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92365 1.92366 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21819 2.21820 2.21821 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47240 2.47842 2.47843 2.47844 2.66408 Alpha virt. eigenvalues -- 2.66409 2.66410 2.71267 2.71267 2.75277 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95984 3.03760 3.03760 Alpha virt. eigenvalues -- 3.03762 3.20524 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32453 3.32454 3.96324 Alpha virt. eigenvalues -- 4.31131 4.33175 4.33176 4.33178 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 1 1 C 1S 0.00000 0.88133 0.00966 -0.05755 0.45372 2 2S -0.00003 0.04458 0.00049 -0.00290 0.02218 3 2PX 0.00026 0.00078 0.00004 -0.00005 0.00032 4 2PY 0.00006 0.00018 -0.00014 -0.00006 0.00007 5 2PZ -0.00002 -0.00007 0.00005 -0.00014 -0.00003 6 3S -0.00017 -0.01522 -0.00016 0.00096 -0.00478 7 3PX -0.00006 -0.00157 -0.00039 0.00010 0.00038 8 3PY -0.00001 -0.00034 0.00145 0.00053 0.00009 9 3PZ 0.00001 0.00022 -0.00049 0.00148 -0.00001 10 4XX 0.00026 -0.00792 -0.00014 0.00052 -0.00418 11 4YY 0.00002 -0.00775 -0.00006 0.00049 -0.00420 12 4ZZ 0.00001 -0.00774 -0.00006 0.00053 -0.00420 13 4XY 0.00006 -0.00005 0.00011 0.00005 0.00001 14 4XZ -0.00002 0.00002 -0.00003 0.00011 0.00000 15 4YZ -0.00001 0.00001 -0.00006 0.00005 0.00000 16 2 H 1S -0.00002 0.00001 0.00014 -0.00007 -0.00015 17 2S -0.00004 0.00225 0.00075 -0.00052 0.00096 18 3PX -0.00005 0.00006 0.00003 -0.00001 -0.00002 19 3PY -0.00002 -0.00011 -0.00003 -0.00006 -0.00004 20 3PZ 0.00002 0.00012 -0.00003 -0.00007 0.00004 21 3 H 1S -0.00002 0.00001 -0.00014 -0.00009 -0.00015 22 2S -0.00004 0.00227 -0.00067 -0.00059 0.00096 23 3PX -0.00005 -0.00001 -0.00002 -0.00003 -0.00004 24 3PY 0.00000 0.00017 -0.00002 0.00001 0.00004 25 3PZ 0.00001 0.00004 0.00006 -0.00009 0.00001 26 4 H 1S -0.00002 0.00002 -0.00001 0.00016 -0.00015 27 2S -0.00004 0.00233 -0.00001 0.00067 0.00097 28 3PX -0.00005 0.00003 0.00002 0.00003 -0.00003 29 3PY -0.00002 -0.00004 -0.00010 0.00000 -0.00002 30 3PZ -0.00001 -0.00017 0.00003 0.00001 -0.00004 31 5 C 1S 0.00000 -0.28082 -0.68508 -0.42688 0.50557 32 2S -0.00003 -0.01426 -0.03469 -0.02160 0.02480 33 2PX -0.00014 0.00025 0.00030 0.00015 -0.00020 34 2PY 0.00022 -0.00014 -0.00056 -0.00031 0.00031 35 2PZ 0.00007 -0.00008 -0.00008 -0.00023 0.00010 36 3S -0.00017 0.00505 0.01195 0.00740 -0.00569 37 3PX 0.00003 -0.00154 -0.00041 0.00008 -0.00008 38 3PY -0.00005 -0.00030 0.00149 0.00055 0.00027 39 3PZ -0.00002 0.00023 -0.00048 0.00149 0.00009 40 4XX 0.00008 0.00258 0.00601 0.00374 -0.00466 41 4YY 0.00019 0.00241 0.00616 0.00379 -0.00464 42 4ZZ 0.00003 0.00242 0.00600 0.00381 -0.00465 43 4XY -0.00012 -0.00006 -0.00008 -0.00002 0.00000 44 4XZ -0.00004 -0.00004 0.00000 -0.00002 0.00000 45 4YZ 0.00006 0.00002 -0.00002 0.00012 0.00000 46 6 H 1S -0.00002 -0.00008 -0.00007 0.00013 -0.00015 47 2S -0.00004 -0.00109 -0.00206 -0.00041 0.00113 48 3PX 0.00002 0.00010 0.00006 0.00006 -0.00002 49 3PY -0.00004 0.00003 -0.00005 0.00003 -0.00003 50 3PZ -0.00003 0.00000 0.00013 0.00006 -0.00006 51 7 H 1S -0.00002 0.00014 -0.00006 -0.00004 -0.00016 52 2S -0.00004 0.00003 -0.00201 -0.00130 0.00106 53 3PX 0.00004 -0.00006 -0.00009 -0.00007 0.00007 54 3PY -0.00003 -0.00002 -0.00011 -0.00004 0.00000 55 3PZ -0.00001 0.00000 0.00005 -0.00009 -0.00001 56 8 H 1S -0.00002 -0.00010 0.00008 -0.00011 -0.00015 57 2S -0.00004 -0.00116 -0.00129 -0.00161 0.00111 58 3PX 0.00002 0.00010 0.00005 -0.00001 -0.00001 59 3PY -0.00005 0.00003 0.00006 -0.00001 -0.00006 60 3PZ 0.00000 -0.00002 -0.00011 -0.00011 0.00004 61 9 C 1S 0.00000 -0.29124 0.71784 -0.36315 0.50402 62 2S -0.00003 -0.01478 0.03634 -0.01837 0.02473 63 2PX -0.00003 0.00018 -0.00003 0.00002 -0.00005 64 2PY -0.00019 0.00018 -0.00052 0.00014 -0.00027 65 2PZ 0.00019 -0.00017 0.00042 -0.00033 0.00026 66 3S -0.00017 0.00523 -0.01251 0.00629 -0.00566 67 3PX 0.00001 -0.00153 -0.00038 0.00009 0.00004 68 3PY 0.00005 -0.00036 0.00148 0.00051 -0.00020 69 3PZ -0.00005 0.00025 -0.00053 0.00150 0.00023 70 4XX 0.00002 0.00260 -0.00628 0.00317 -0.00464 71 4YY 0.00014 0.00255 -0.00643 0.00313 -0.00463 72 4ZZ 0.00014 0.00254 -0.00633 0.00334 -0.00463 73 4XY 0.00003 0.00009 0.00003 0.00002 0.00000 74 4XZ -0.00003 -0.00008 0.00000 0.00002 0.00000 75 4YZ -0.00015 -0.00005 0.00009 -0.00004 -0.00001 76 10 H 1S -0.00002 -0.00010 -0.00007 -0.00011 -0.00015 77 2S -0.00004 -0.00118 0.00141 -0.00149 0.00111 78 3PX 0.00000 0.00010 -0.00008 -0.00001 -0.00003 79 3PY 0.00005 0.00001 0.00008 -0.00005 0.00006 80 3PZ -0.00003 -0.00001 0.00008 -0.00009 0.00001 81 11 H 1S -0.00002 0.00014 0.00006 -0.00004 -0.00016 82 2S -0.00004 -0.00001 0.00212 -0.00111 0.00106 83 3PX 0.00002 -0.00006 0.00014 -0.00006 0.00006 84 3PY 0.00004 -0.00001 -0.00006 -0.00005 0.00002 85 3PZ -0.00003 0.00000 0.00001 -0.00009 -0.00002 86 12 H 1S -0.00002 -0.00008 0.00006 0.00014 -0.00015 87 2S -0.00004 -0.00112 0.00207 -0.00023 0.00112 88 3PX 0.00000 0.00011 -0.00002 0.00005 -0.00002 89 3PY 0.00003 0.00002 -0.00013 0.00002 -0.00001 90 3PZ -0.00005 0.00001 -0.00009 0.00005 -0.00006 91 13 C 1S 0.00000 -0.21389 -0.03816 0.81778 0.51966 92 2S -0.00003 -0.01087 -0.00193 0.04142 0.02552 93 2PX -0.00009 0.00020 0.00005 -0.00021 -0.00014 94 2PY -0.00009 0.00009 -0.00013 -0.00026 -0.00013 95 2PZ -0.00024 0.00012 0.00007 -0.00068 -0.00034 96 3S -0.00017 0.00388 0.00067 -0.01431 -0.00593 97 3PX 0.00002 -0.00153 -0.00039 0.00012 -0.00003 98 3PY 0.00002 -0.00034 0.00144 0.00055 -0.00008 99 3PZ 0.00006 0.00019 -0.00049 0.00154 -0.00026 100 4XX 0.00004 0.00197 0.00033 -0.00716 -0.00478 101 4YY 0.00004 0.00185 0.00027 -0.00720 -0.00478 102 4ZZ 0.00021 0.00183 0.00040 -0.00732 -0.00477 103 4XY 0.00003 0.00006 0.00001 -0.00001 0.00000 104 4XZ 0.00009 0.00008 0.00003 -0.00004 0.00000 105 4YZ 0.00009 0.00002 -0.00011 -0.00007 0.00000 106 14 H 1S -0.00002 -0.00009 0.00014 0.00000 -0.00015 107 2S -0.00004 -0.00097 0.00061 0.00205 0.00115 108 3PX 0.00001 0.00010 0.00004 -0.00003 -0.00001 109 3PY 0.00000 0.00002 -0.00002 -0.00016 -0.00004 110 3PZ 0.00005 -0.00002 -0.00003 0.00004 0.00006 111 15 H 1S -0.00002 0.00014 0.00000 0.00007 -0.00016 112 2S -0.00004 0.00022 -0.00010 0.00236 0.00110 113 3PX 0.00003 -0.00005 0.00002 0.00014 0.00007 114 3PY 0.00002 -0.00001 -0.00010 0.00000 0.00002 115 3PZ 0.00004 0.00000 0.00003 -0.00010 0.00001 116 16 H 1S -0.00002 -0.00009 -0.00014 -0.00001 -0.00015 117 2S -0.00004 -0.00096 -0.00081 0.00199 0.00115 118 3PX 0.00001 0.00010 -0.00002 -0.00010 -0.00003 119 3PY 0.00003 0.00002 -0.00003 0.00013 0.00006 120 3PZ 0.00005 -0.00002 0.00005 -0.00004 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134 4XZ 0.00006 0.00011 0.00000 0.00000 0.00000 135 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21394 117 2S 0.09196 0.10134 118 3PX 0.00000 0.00000 0.00021 119 3PY 0.00000 0.00000 0.00000 0.00038 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 124 2PY -0.00014 -0.00235 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00239 0.00000 0.00000 0.00001 126 3S -0.00204 -0.00466 0.00000 -0.00002 0.00004 127 3PX 0.00002 -0.00001 -0.00001 0.00000 0.00000 128 3PY -0.00143 -0.00553 0.00000 0.00001 0.00006 129 3PZ -0.00276 -0.00706 0.00000 0.00001 0.00011 130 4XX -0.00001 -0.00012 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00040 0.00000 0.00000 0.00000 132 4ZZ 0.00001 -0.00014 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40082 123 2PX 0.00000 0.00000 0.53113 124 2PY 0.00000 0.00000 0.00000 0.53112 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53113 126 3S -0.03896 0.38780 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15964 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15964 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15964 130 4XX -0.00068 -0.00460 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00460 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64202 127 3PX 0.00000 0.18056 128 3PY 0.00000 0.00000 0.18058 129 3PZ 0.00000 0.00000 0.00000 0.18058 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00158 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00012 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00015 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00138 132 4ZZ -0.00008 0.00147 133 4XY 0.00000 0.00000 0.00116 134 4XZ 0.00000 0.00000 0.00000 0.00103 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00129 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69481 3 2PX 0.57039 4 2PY 0.75580 5 2PZ 0.76470 6 3S 0.60776 7 3PX 0.12240 8 3PY 0.33884 9 3PZ 0.34922 10 4XX -0.00212 11 4YY -0.01016 12 4ZZ -0.00898 13 4XY 0.00786 14 4XZ 0.00489 15 4YZ 0.00812 16 2 H 1S 0.52577 17 2S 0.28075 18 3PX 0.00161 19 3PY 0.00518 20 3PZ 0.00507 21 3 H 1S 0.52577 22 2S 0.28074 23 3PX 0.00340 24 3PY 0.00578 25 3PZ 0.00268 26 4 H 1S 0.52577 27 2S 0.28074 28 3PX 0.00240 29 3PY 0.00297 30 3PZ 0.00649 31 5 C 1S 1.99207 32 2S 0.69481 33 2PX 0.71226 34 2PY 0.62646 35 2PZ 0.75217 36 3S 0.60779 37 3PX 0.28801 38 3PY 0.18785 39 3PZ 0.33462 40 4XX -0.00702 41 4YY -0.00721 42 4ZZ -0.00889 43 4XY 0.00903 44 4XZ 0.00369 45 4YZ 0.01001 46 6 H 1S 0.52577 47 2S 0.28073 48 3PX 0.00249 49 3PY 0.00261 50 3PZ 0.00677 51 7 H 1S 0.52577 52 2S 0.28074 53 3PX 0.00786 54 3PY 0.00172 55 3PZ 0.00229 56 8 H 1S 0.52577 57 2S 0.28074 58 3PX 0.00206 59 3PY 0.00506 60 3PZ 0.00474 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.76288 64 2PY 0.66343 65 2PZ 0.66458 66 3S 0.60776 67 3PX 0.34709 68 3PY 0.23101 69 3PZ 0.23235 70 4XX -0.00762 71 4YY -0.00846 72 4ZZ -0.00726 73 4XY 0.00645 74 4XZ 0.00397 75 4YZ 0.01252 76 10 H 1S 0.52577 77 2S 0.28074 78 3PX 0.00365 79 3PY 0.00622 80 3PZ 0.00199 81 11 H 1S 0.52577 82 2S 0.28074 83 3PX 0.00766 84 3PY 0.00227 85 3PZ 0.00193 86 12 H 1S 0.52577 87 2S 0.28074 88 3PX 0.00287 89 3PY 0.00219 90 3PZ 0.00681 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.74231 94 2PY 0.74218 95 2PZ 0.60640 96 3S 0.60776 97 3PX 0.32309 98 3PY 0.32290 99 3PZ 0.16444 100 4XX -0.00745 101 4YY -0.01003 102 4ZZ -0.00516 103 4XY 0.00592 104 4XZ 0.00558 105 4YZ 0.01075 106 14 H 1S 0.52577 107 2S 0.28075 108 3PX 0.00222 109 3PY 0.00466 110 3PZ 0.00498 111 15 H 1S 0.52577 112 2S 0.28074 113 3PX 0.00780 114 3PY 0.00254 115 3PZ 0.00151 116 16 H 1S 0.52577 117 2S 0.28075 118 3PX 0.00343 119 3PY 0.00624 120 3PZ 0.00219 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82471 124 2PY 0.82470 125 2PZ 0.82471 126 3S 0.88670 127 3PX 0.41426 128 3PY 0.41429 129 3PZ 0.41428 130 4XX -0.00243 131 4YY -0.00372 132 4ZZ -0.00310 133 4XY 0.01040 134 4XZ 0.00916 135 4YZ 0.01175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928683 0.390122 0.390123 0.390119 -0.045934 -0.002990 2 H 0.390122 0.499897 -0.023035 -0.023036 -0.002991 -0.000389 3 H 0.390123 -0.023035 0.499895 -0.023040 0.003863 0.000010 4 H 0.390119 -0.023036 -0.023040 0.499907 -0.002990 0.003154 5 C -0.045934 -0.002991 0.003863 -0.002990 4.928763 0.390120 6 H -0.002990 -0.000389 0.000010 0.003154 0.390120 0.499874 7 H 0.003863 0.000010 -0.000192 0.000010 0.390120 -0.023035 8 H -0.002990 0.003156 0.000010 -0.000389 0.390123 -0.023032 9 C -0.045923 0.003863 -0.002989 -0.002991 -0.045925 -0.002990 10 H -0.002990 0.000010 0.003155 -0.000389 0.003863 0.000010 11 H 0.003863 -0.000192 0.000010 0.000010 -0.002991 -0.000389 12 H -0.002991 0.000010 -0.000389 0.003156 -0.002990 0.003155 13 C -0.045930 -0.002990 -0.002991 0.003863 -0.045953 0.003863 14 H -0.002989 0.003156 -0.000389 0.000010 -0.002990 0.000010 15 H 0.003862 0.000010 0.000010 -0.000192 -0.002991 0.000010 16 H -0.002990 -0.000389 0.003155 0.000010 0.003863 -0.000192 17 N 0.240687 -0.028833 -0.028834 -0.028837 0.240687 -0.028831 7 8 9 10 11 12 1 C 0.003863 -0.002990 -0.045923 -0.002990 0.003863 -0.002991 2 H 0.000010 0.003156 0.003863 0.000010 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002989 0.003155 0.000010 -0.000389 4 H 0.000010 -0.000389 -0.002991 -0.000389 0.000010 0.003156 5 C 0.390120 0.390123 -0.045925 0.003863 -0.002991 -0.002990 6 H -0.023035 -0.023032 -0.002990 0.000010 -0.000389 0.003155 7 H 0.499892 -0.023038 -0.002990 0.000010 0.003156 -0.000389 8 H -0.023038 0.499888 0.003862 -0.000192 0.000010 0.000010 9 C -0.002990 0.003862 4.928654 0.390121 0.390121 0.390121 10 H 0.000010 -0.000192 0.390121 0.499900 -0.023038 -0.023034 11 H 0.003156 0.000010 0.390121 -0.023038 0.499910 -0.023040 12 H -0.000389 0.000010 0.390121 -0.023034 -0.023040 0.499903 13 C -0.002990 -0.002989 -0.045921 -0.002991 -0.002990 0.003863 14 H -0.000389 0.003156 0.003862 0.000011 0.000010 -0.000192 15 H 0.003156 -0.000388 -0.002990 -0.000389 0.003155 0.000010 16 H 0.000010 0.000010 -0.002990 0.003155 -0.000389 0.000010 17 N -0.028837 -0.028838 0.240693 -0.028836 -0.028838 -0.028837 13 14 15 16 17 1 C -0.045930 -0.002989 0.003862 -0.002990 0.240687 2 H -0.002990 0.003156 0.000010 -0.000389 -0.028833 3 H -0.002991 -0.000389 0.000010 0.003155 -0.028834 4 H 0.003863 0.000010 -0.000192 0.000010 -0.028837 5 C -0.045953 -0.002990 -0.002991 0.003863 0.240687 6 H 0.003863 0.000010 0.000010 -0.000192 -0.028831 7 H -0.002990 -0.000389 0.003156 0.000010 -0.028837 8 H -0.002989 0.003156 -0.000388 0.000010 -0.028838 9 C -0.045921 0.003862 -0.002990 -0.002990 0.240693 10 H -0.002991 0.000011 -0.000389 0.003155 -0.028836 11 H -0.002990 0.000010 0.003155 -0.000389 -0.028838 12 H 0.003863 -0.000192 0.000010 0.000010 -0.028837 13 C 4.928699 0.390125 0.390128 0.390117 0.240668 14 H 0.390125 0.499906 -0.023034 -0.023038 -0.028834 15 H 0.390128 -0.023034 0.499888 -0.023039 -0.028834 16 H 0.390117 -0.023038 -0.023039 0.499913 -0.028839 17 N 0.240668 -0.028834 -0.028834 -0.028839 6.780380 Mulliken charges: 1 1 C -0.195593 2 H 0.181620 3 H 0.181627 4 H 0.181623 5 C -0.195647 6 H 0.181640 7 H 0.181632 8 H 0.181629 9 C -0.195589 10 H 0.181624 11 H 0.181620 12 H 0.181622 13 C -0.195579 14 H 0.181610 15 H 0.181626 16 H 0.181621 17 N -0.397087 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349277 5 C 0.349254 9 C 0.349277 13 C 0.349279 17 N -0.397087 Electronic spatial extent (au): = 447.1191 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8375 YY= -25.8377 ZZ= -25.8378 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= 0.0000 ZZ= -0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9534 YYY= -0.2262 ZZZ= 0.4049 XYY= 0.5064 XXY= -0.4782 XXZ= 0.1271 XZZ= 0.4470 YZZ= 0.7036 YYZ= -0.5321 XYZ= 0.2122 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.7345 YYYY= -175.2741 ZZZZ= -172.6269 XXXY= 2.3693 XXXZ= -1.6306 YYYX= -4.6198 YYYZ= -1.4483 ZZZX= 3.8132 ZZZY= 0.0554 XXYY= -58.3372 XXZZ= -60.9848 YYZZ= -55.4434 XXYZ= 1.3942 YYXZ= -2.1824 ZZXY= 2.2503 N-N= 2.130905933925D+02 E-N=-9.116418766560D+02 KE= 2.120121263136D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648800 21.960531 2 O -10.414342 15.884868 3 O -10.414340 15.884877 4 O -10.414340 15.884876 5 O -10.414322 15.880956 6 O -1.196454 1.779469 7 O -0.925559 1.425110 8 O -0.925558 1.425107 9 O -0.925555 1.425114 10 O -0.807461 1.477472 11 O -0.698964 1.209827 12 O -0.698962 1.209834 13 O -0.698960 1.209845 14 O -0.622467 1.005207 15 O -0.622465 1.005213 16 O -0.580346 1.123506 17 O -0.580345 1.123504 18 O -0.580344 1.123506 19 O -0.579344 1.322413 20 O -0.579342 1.322414 21 O -0.579341 1.322415 22 V -0.133018 1.097685 23 V -0.068623 1.894047 24 V -0.066627 1.237270 25 V -0.066626 1.237234 26 V -0.066623 1.237180 27 V -0.026310 1.422566 28 V -0.026309 1.422543 29 V -0.026307 1.422587 30 V -0.011616 0.925585 31 V -0.011613 0.925604 32 V -0.004254 1.250867 33 V -0.004252 1.250900 34 V -0.004248 1.250923 35 V 0.038866 1.082420 36 V 0.038870 1.082420 37 V 0.038871 1.082421 38 V 0.291647 1.860670 39 V 0.291648 1.860679 40 V 0.291657 1.860679 41 V 0.296804 1.612203 42 V 0.296815 1.612183 43 V 0.371316 2.562071 44 V 0.448436 1.799428 45 V 0.448444 1.799443 46 V 0.448445 1.799421 47 V 0.548229 2.690307 48 V 0.548239 2.690292 49 V 0.548242 2.690288 50 V 0.624801 2.184616 51 V 0.624803 2.184635 52 V 0.624806 2.184681 53 V 0.678514 2.038897 54 V 0.678518 2.038935 55 V 0.678521 2.038919 56 V 0.679678 2.465548 57 V 0.730034 2.008299 58 V 0.731180 2.542690 59 V 0.731184 2.542667 60 V 0.731195 2.542607 61 V 0.738260 2.409646 62 V 0.738262 2.409641 63 V 0.779159 2.515050 64 V 0.779160 2.515043 65 V 0.779163 2.515048 66 V 1.035899 2.366862 67 V 1.035900 2.366865 68 V 1.274939 2.475886 69 V 1.274951 2.475879 70 V 1.274968 2.475879 71 V 1.302844 2.559938 72 V 1.302849 2.559941 73 V 1.302851 2.559941 74 V 1.588193 3.270586 75 V 1.618800 3.118308 76 V 1.618801 3.118298 77 V 1.618810 3.118180 78 V 1.639017 2.948486 79 V 1.639019 2.948488 80 V 1.692748 3.372624 81 V 1.692756 3.372670 82 V 1.692770 3.372725 83 V 1.822264 2.892489 84 V 1.822265 2.892481 85 V 1.822269 2.892471 86 V 1.836601 2.834262 87 V 1.868573 3.234771 88 V 1.868580 3.234794 89 V 1.868585 3.234792 90 V 1.905981 3.698764 91 V 1.913207 3.202545 92 V 1.913208 3.202555 93 V 1.913213 3.202553 94 V 1.923648 3.138788 95 V 1.923656 3.138789 96 V 2.104974 3.465569 97 V 2.104978 3.465574 98 V 2.104981 3.465581 99 V 2.218190 3.347317 100 V 2.218202 3.347331 101 V 2.218207 3.347338 102 V 2.407209 3.679668 103 V 2.407211 3.679672 104 V 2.441406 3.627950 105 V 2.441409 3.627946 106 V 2.441412 3.627964 107 V 2.472401 3.568721 108 V 2.478421 3.769159 109 V 2.478428 3.769147 110 V 2.478435 3.769120 111 V 2.664085 3.788456 112 V 2.664092 3.788462 113 V 2.664095 3.788464 114 V 2.712666 4.020614 115 V 2.712669 4.020619 116 V 2.752767 4.201815 117 V 2.752769 4.201821 118 V 2.752773 4.201830 119 V 2.959836 4.909510 120 V 3.037604 4.951370 121 V 3.037604 4.951371 122 V 3.037617 4.951394 123 V 3.205243 5.056640 124 V 3.205247 5.056637 125 V 3.205250 5.056646 126 V 3.233265 5.099085 127 V 3.233269 5.099077 128 V 3.233274 5.099081 129 V 3.324532 5.147172 130 V 3.324540 5.147168 131 V 3.963240 10.541318 132 V 4.311305 10.095356 133 V 4.331755 10.115395 134 V 4.331757 10.115392 135 V 4.331775 10.115382 Total kinetic energy from orbitals= 2.120121263136D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: ncation_freq Storage needed: 55694 in NPA, 73609 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29165 2 C 1 S Val( 2S) 1.11517 -0.47638 3 C 1 S Ryd( 3S) 0.00132 1.10844 4 C 1 S Ryd( 4S) 0.00001 4.13162 5 C 1 px Val( 2p) 0.80729 -0.26425 6 C 1 px Ryd( 3p) 0.00325 0.40482 7 C 1 py Val( 2p) 1.26257 -0.29956 8 C 1 py Ryd( 3p) 0.00308 0.51850 9 C 1 pz Val( 2p) 1.28443 -0.30126 10 C 1 pz Ryd( 3p) 0.00307 0.52396 11 C 1 dxy Ryd( 3d) 0.00066 2.07551 12 C 1 dxz Ryd( 3d) 0.00037 1.96827 13 C 1 dyz Ryd( 3d) 0.00084 2.26982 14 C 1 dx2y2 Ryd( 3d) 0.00106 2.05686 15 C 1 dz2 Ryd( 3d) 0.00084 2.13326 16 H 2 S Val( 1S) 0.72994 -0.09192 17 H 2 S Ryd( 2S) 0.00050 0.47456 18 H 2 px Ryd( 2p) 0.00007 2.10924 19 H 2 py Ryd( 2p) 0.00022 2.49842 20 H 2 pz Ryd( 2p) 0.00021 2.49491 21 H 3 S Val( 1S) 0.72993 -0.09192 22 H 3 S Ryd( 2S) 0.00050 0.47456 23 H 3 px Ryd( 2p) 0.00018 2.28247 24 H 3 py Ryd( 2p) 0.00024 2.60539 25 H 3 pz Ryd( 2p) 0.00008 2.21473 26 H 4 S Val( 1S) 0.72994 -0.09192 27 H 4 S Ryd( 2S) 0.00050 0.47456 28 H 4 px Ryd( 2p) 0.00012 2.18144 29 H 4 py Ryd( 2p) 0.00010 2.24486 30 H 4 pz Ryd( 2p) 0.00028 2.67627 31 C 5 S Cor( 1S) 1.99947 -10.29165 32 C 5 S Val( 2S) 1.11517 -0.47638 33 C 5 S Ryd( 3S) 0.00132 1.10846 34 C 5 S Ryd( 4S) 0.00001 4.13160 35 C 5 px Val( 2p) 1.15567 -0.29127 36 C 5 px Ryd( 3p) 0.00312 0.49181 37 C 5 py Val( 2p) 0.94496 -0.27493 38 C 5 py Ryd( 3p) 0.00320 0.43919 39 C 5 pz Val( 2p) 1.25367 -0.29888 40 C 5 pz Ryd( 3p) 0.00308 0.51628 41 C 5 dxy Ryd( 3d) 0.00091 2.01050 42 C 5 dxz Ryd( 3d) 0.00042 1.98126 43 C 5 dyz Ryd( 3d) 0.00090 2.22571 44 C 5 dx2y2 Ryd( 3d) 0.00075 2.14073 45 C 5 dz2 Ryd( 3d) 0.00079 2.14551 46 H 6 S Val( 1S) 0.72993 -0.09192 47 H 6 S Ryd( 2S) 0.00050 0.47455 48 H 6 px Ryd( 2p) 0.00007 2.21983 49 H 6 py Ryd( 2p) 0.00012 2.20176 50 H 6 pz Ryd( 2p) 0.00031 2.68097 51 H 7 S Val( 1S) 0.72994 -0.09192 52 H 7 S Ryd( 2S) 0.00050 0.47456 53 H 7 px Ryd( 2p) 0.00039 2.78893 54 H 7 py Ryd( 2p) 0.00005 2.14367 55 H 7 pz Ryd( 2p) 0.00006 2.16996 56 H 8 S Val( 1S) 0.72994 -0.09192 57 H 8 S Ryd( 2S) 0.00050 0.47456 58 H 8 px Ryd( 2p) 0.00005 2.15779 59 H 8 py Ryd( 2p) 0.00026 2.46222 60 H 8 pz Ryd( 2p) 0.00019 2.48256 61 C 9 S Cor( 1S) 1.99947 -10.29165 62 C 9 S Val( 2S) 1.11516 -0.47637 63 C 9 S Ryd( 3S) 0.00132 1.10845 64 C 9 S Ryd( 4S) 0.00001 4.13163 65 C 9 px Val( 2p) 1.27996 -0.30091 66 C 9 px Ryd( 3p) 0.00307 0.52285 67 C 9 py Val( 2p) 1.03575 -0.28197 68 C 9 py Ryd( 3p) 0.00316 0.46186 69 C 9 pz Val( 2p) 1.03858 -0.28219 70 C 9 pz Ryd( 3p) 0.00316 0.46257 71 C 9 dxy Ryd( 3d) 0.00060 2.11052 72 C 9 dxz Ryd( 3d) 0.00039 1.98111 73 C 9 dyz Ryd( 3d) 0.00127 2.11537 74 C 9 dx2y2 Ryd( 3d) 0.00080 2.14591 75 C 9 dz2 Ryd( 3d) 0.00070 2.15086 76 H 10 S Val( 1S) 0.72993 -0.09192 77 H 10 S Ryd( 2S) 0.00050 0.47456 78 H 10 px Ryd( 2p) 0.00013 2.33845 79 H 10 py Ryd( 2p) 0.00031 2.59421 80 H 10 pz Ryd( 2p) 0.00006 2.16992 81 H 11 S Val( 1S) 0.72994 -0.09192 82 H 11 S Ryd( 2S) 0.00050 0.47456 83 H 11 px Ryd( 2p) 0.00035 2.79643 84 H 11 py Ryd( 2p) 0.00008 2.16861 85 H 11 pz Ryd( 2p) 0.00006 2.13755 86 H 12 S Val( 1S) 0.72994 -0.09192 87 H 12 S Ryd( 2S) 0.00050 0.47456 88 H 12 px Ryd( 2p) 0.00009 2.24344 89 H 12 py Ryd( 2p) 0.00007 2.19947 90 H 12 pz Ryd( 2p) 0.00035 2.65967 91 C 13 S Cor( 1S) 1.99947 -10.29165 92 C 13 S Val( 2S) 1.11517 -0.47638 93 C 13 S Ryd( 3S) 0.00132 1.10846 94 C 13 S Ryd( 4S) 0.00001 4.13163 95 C 13 px Val( 2p) 1.22946 -0.29699 96 C 13 px Ryd( 3p) 0.00309 0.51024 97 C 13 py Val( 2p) 1.22910 -0.29696 98 C 13 py Ryd( 3p) 0.00309 0.51017 99 C 13 pz Val( 2p) 0.89572 -0.27111 100 C 13 pz Ryd( 3p) 0.00321 0.42689 101 C 13 dxy Ryd( 3d) 0.00062 2.11618 102 C 13 dxz Ryd( 3d) 0.00053 1.92742 103 C 13 dyz Ryd( 3d) 0.00098 2.19856 104 C 13 dx2y2 Ryd( 3d) 0.00070 2.18436 105 C 13 dz2 Ryd( 3d) 0.00093 2.07720 106 H 14 S Val( 1S) 0.72994 -0.09192 107 H 14 S Ryd( 2S) 0.00050 0.47456 108 H 14 px Ryd( 2p) 0.00006 2.16997 109 H 14 py Ryd( 2p) 0.00018 2.48061 110 H 14 pz Ryd( 2p) 0.00026 2.45198 111 H 15 S Val( 1S) 0.72993 -0.09192 112 H 15 S Ryd( 2S) 0.00050 0.47456 113 H 15 px Ryd( 2p) 0.00037 2.79513 114 H 15 py Ryd( 2p) 0.00008 2.19626 115 H 15 pz Ryd( 2p) 0.00005 2.11117 116 H 16 S Val( 1S) 0.72994 -0.09192 117 H 16 S Ryd( 2S) 0.00050 0.47457 118 H 16 px Ryd( 2p) 0.00012 2.32715 119 H 16 py Ryd( 2p) 0.00029 2.61481 120 H 16 pz Ryd( 2p) 0.00009 2.16061 121 N 17 S Cor( 1S) 1.99950 -14.47974 122 N 17 S Val( 2S) 1.25378 -0.81910 123 N 17 S Ryd( 3S) 0.00062 1.57281 124 N 17 S Ryd( 4S) 0.00000 3.84417 125 N 17 px Val( 2p) 1.34529 -0.49708 126 N 17 px Ryd( 3p) 0.00024 0.77525 127 N 17 py Val( 2p) 1.34529 -0.49708 128 N 17 py Ryd( 3p) 0.00024 0.77522 129 N 17 pz Val( 2p) 1.34529 -0.49708 130 N 17 pz Ryd( 3p) 0.00024 0.77523 131 N 17 dxy Ryd( 3d) 0.00089 1.94640 132 N 17 dxz Ryd( 3d) 0.00079 1.82782 133 N 17 dyz Ryd( 3d) 0.00100 2.07594 134 N 17 dx2y2 Ryd( 3d) 0.00094 2.00249 135 N 17 dz2 Ryd( 3d) 0.00094 1.99701 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48342 1.99947 4.46946 0.01450 6.48342 H 2 0.26906 0.00000 0.72994 0.00100 0.73094 H 3 0.26906 0.00000 0.72993 0.00100 0.73094 H 4 0.26906 0.00000 0.72994 0.00100 0.73094 C 5 -0.48343 1.99947 4.46947 0.01450 6.48343 H 6 0.26907 0.00000 0.72993 0.00100 0.73093 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26906 0.00000 0.72994 0.00100 0.73094 C 9 -0.48342 1.99947 4.46946 0.01450 6.48342 H 10 0.26906 0.00000 0.72993 0.00100 0.73094 H 11 0.26906 0.00000 0.72994 0.00100 0.73094 H 12 0.26906 0.00000 0.72994 0.00100 0.73094 C 13 -0.48341 1.99947 4.46945 0.01450 6.48341 H 14 0.26906 0.00000 0.72994 0.00100 0.73094 H 15 0.26906 0.00000 0.72993 0.00100 0.73094 H 16 0.26906 0.00000 0.72994 0.00100 0.73094 N 17 -0.29506 1.99950 5.28965 0.00591 7.29506 ======================================================================= * Total * 1.00000 9.99736 31.92671 0.07593 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92671 ( 99.7710% of 32) Natural Minimal Basis 41.92407 ( 99.8192% of 42) Natural Rydberg Basis 0.07593 ( 0.1808% of 42) -------------------------------------------------------- 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( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82961 0.17039 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83226 ( 99.476% of 32) ================== ============================ Total Lewis 41.82961 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12716 ( 0.303% of 42) Rydberg non-Lewis 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17039 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.0812 0.0245 0.6032 -0.0047 -0.6035 0.0085 0.0001 0.0000 0.0196 0.0100 -0.0063 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0064 -0.0160 0.0153 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4150 -0.0186 0.7163 -0.0186 0.2219 -0.0018 -0.0141 -0.0040 0.0089 -0.0124 -0.0088 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0147 -0.0167 -0.0059 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2670 -0.0213 -0.2879 -0.0009 -0.7619 0.0156 0.0026 0.0082 0.0117 -0.0015 0.0177 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0110 0.0081 0.0185 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.8631 -0.0367 -0.1976 -0.0084 0.0719 0.0030 -0.0152 0.0055 0.0013 -0.0314 0.0199 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.8412 -0.0001 0.1926 0.0000 -0.0700 0.0000 -0.0067 0.0024 0.0006 -0.0138 0.0087 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.3065 0.0190 -0.2719 -0.0171 -0.7528 0.0064 0.0044 0.0144 0.0082 0.0024 0.0149 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0053 0.0105 0.0198 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.8274 -0.0010 0.2144 -0.0257 -0.0631 -0.0058 0.0128 -0.0017 -0.0009 0.0153 -0.0110 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0228 -0.0016 0.0027 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1207 0.0158 -0.5872 -0.0115 0.6126 -0.0178 0.0051 -0.0056 -0.0187 -0.0067 0.0084 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0007 0.0183 -0.0140 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.4526 -0.0192 0.7290 0.0310 0.2299 0.0098 -0.0294 -0.0093 0.0149 -0.0146 -0.0162 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4411 -0.0001 -0.7106 0.0001 -0.2241 0.0000 -0.0129 -0.0041 0.0066 -0.0064 -0.0071 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4442 0.0112 0.6916 0.0066 0.2428 -0.0230 -0.0163 -0.0076 0.0112 -0.0053 -0.0071 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0104 -0.0203 -0.0028 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.8377 -0.0115 0.1737 0.0157 -0.0514 -0.0178 0.0053 0.0003 0.0005 0.0191 -0.0115 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0213 -0.0075 0.0045 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2963 -0.0085 0.3126 -0.0243 0.7410 0.0056 -0.0063 -0.0119 -0.0147 0.0010 -0.0113 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0068 -0.0045 -0.0215 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.1099 -0.0047 -0.6251 -0.0265 0.6216 0.0264 0.0061 -0.0061 -0.0346 -0.0169 0.0095 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.1071 0.0000 0.6092 -0.0001 -0.6058 0.0001 0.0027 -0.0027 -0.0152 -0.0074 0.0042 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1161 0.0111 -0.6182 0.0200 0.5822 0.0132 0.0051 -0.0044 -0.0188 -0.0111 0.0010 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0013 0.0138 -0.0184 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.8320 -0.0057 0.1835 0.0058 -0.0935 0.0251 0.0069 -0.0077 -0.0017 0.0175 -0.0104 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0222 -0.0061 -0.0017 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4500 0.0170 0.7013 -0.0033 0.2007 0.0199 -0.0182 -0.0038 0.0046 -0.0063 -0.0109 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0096 -0.0189 -0.0090 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.3007 -0.0128 -0.3015 -0.0128 -0.7796 -0.0331 0.0081 0.0209 0.0209 0.0000 0.0266 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.2930 0.0000 0.2939 -0.0001 0.7599 -0.0001 0.0035 0.0092 0.0092 0.0000 0.0117 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0049 -0.2124 0.0213 0.9250 -0.0002 -0.0065 0.2804 0.0219 -0.0816 -0.0999 0.0554 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 -0.0001 0.0000 0.0017 0.0734 0.0005 0.0235 0.0218 0.9459 0.0303 0.2808 0.1296 0.0461 0.0097 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0425 -0.5901 0.0097 -0.1352 -0.0035 0.0492 0.0492 -0.0179 -0.0041 0.1019 -0.0645 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0328 0.7548 -0.0075 0.1728 0.0027 -0.0628 0.0610 -0.0222 -0.0051 0.1262 -0.0799 26. (0.00001) RY*( 5) C 1 s( 0.69%)p12.00( 8.23%)d99.99( 91.09%) 27. (0.00001) RY*( 6) C 1 s( 0.09%)p88.16( 8.12%)d99.99( 91.79%) 28. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 2.23%)d43.77( 97.77%) 29. (0.00002) RY*( 8) C 1 s( 3.54%)p 0.35( 1.24%)d26.91( 95.22%) 30. (0.00001) RY*( 9) C 1 s( 1.32%)p 0.28( 0.37%)d74.28( 98.30%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0130 -0.0320 0.0307 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0296 0.0335 0.0118 37. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0222 -0.0164 -0.0371 41. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 -0.0186 -0.8081 -0.0115 -0.4974 -0.0003 -0.0138 -0.0883 -0.0757 -0.0257 0.2816 -0.0730 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0004 0.0000 -0.0027 -0.1173 0.0050 0.2159 -0.0211 -0.9167 -0.0554 0.0666 -0.2661 -0.0577 -0.1309 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0223 0.3096 0.0359 -0.4985 0.0113 -0.1568 -0.0952 -0.0301 0.0485 -0.0472 -0.0525 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0172 -0.3958 -0.0277 0.6376 -0.0087 0.2010 -0.1179 -0.0372 0.0599 -0.0584 -0.0650 48. (0.00002) RY*( 5) C 5 s( 3.00%)p 0.43( 1.28%)d31.94( 95.72%) 49. (0.00001) RY*( 6) C 5 s( 0.27%)p 3.97( 1.08%)d99.99( 98.65%) 50. (0.00001) RY*( 7) C 5 s( 0.68%)p10.89( 7.44%)d99.99( 91.87%) 51. (0.00001) RY*( 8) C 5 s( 0.79%)p10.41( 8.20%)d99.99( 91.01%) 52. (0.00001) RY*( 9) C 5 s( 0.90%)p 2.43( 2.19%)d99.99( 96.91%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0105 -0.0211 -0.0397 55. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0458 0.0031 -0.0055 59. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00006) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0013 -0.0367 0.0280 63. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0217 0.9418 -0.0019 -0.0812 0.0020 0.0849 -0.2193 0.1799 0.0054 -0.1185 0.0657 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0029 0.0154 0.6695 0.0155 0.6727 0.0352 0.0294 0.0121 0.1351 0.2799 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0054 0.0751 -0.0308 0.4274 0.0306 -0.4251 0.0198 -0.0197 -0.1122 -0.0547 0.0308 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0042 -0.0961 0.0238 -0.5467 -0.0236 0.5436 0.0246 -0.0245 -0.1389 -0.0677 0.0382 70. (0.00001) RY*( 5) C 9 s( 0.12%)p42.52( 5.21%)d99.99( 94.66%) 71. (0.00001) RY*( 6) C 9 s( 0.11%)p28.51( 3.23%)d99.99( 96.65%) 72. (0.00002) RY*( 7) C 9 s( 4.18%)p 0.06( 0.25%)d22.87( 95.57%) 73. (0.00001) RY*( 8) C 9 s( 0.94%)p 3.48( 3.26%)d99.99( 95.80%) 74. (0.00001) RY*( 9) C 9 s( 0.29%)p28.29( 8.24%)d99.99( 91.47%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0209 0.0408 0.0056 77. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0427 0.0151 -0.0090 81. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0135 -0.0090 -0.0432 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 -0.0204 -0.8841 -0.0002 -0.0099 0.0079 0.3449 0.1331 0.1710 -0.0204 0.1621 -0.1585 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0003 0.0000 -0.0029 -0.1257 0.0206 0.8928 -0.0069 -0.2965 -0.0139 0.0579 -0.2541 0.0736 0.1589 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0148 0.2058 -0.0149 0.2058 -0.0384 0.5331 0.0262 0.0676 0.0680 -0.0002 0.0862 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0114 -0.2629 0.0115 -0.2637 0.0297 -0.6818 0.0324 0.0838 0.0841 -0.0001 0.1068 92. (0.00001) RY*( 5) C 13 s( 0.22%)p 9.18( 1.99%)d99.99( 97.79%) 93. (0.00001) RY*( 6) C 13 s( 1.40%)p 2.45( 3.43%)d67.90( 95.17%) 94. (0.00001) RY*( 7) C 13 s( 1.38%)p 4.97( 6.87%)d66.36( 91.74%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.06%)d31.71( 96.94%) 96. (0.00002) RY*( 9) C 13 s( 2.64%)p 1.83( 4.84%)d35.06( 92.53%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0026 -0.0276 0.0370 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0444 0.0122 0.0035 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0192 0.0379 0.0181 107. (0.00005) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0002 0.6545 -0.0108 0.2815 -0.5679 -0.4120 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0002 0.1618 -0.8553 0.2717 0.0411 0.4084 112. (0.00062) RY*( 3) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 -0.0004 0.0000 0.0004 0.0000 -0.0002 -0.0021 0.0010 0.0011 -0.0001 -0.0001 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.75%)d16.40( 94.25%) 0.0000 0.0000 0.0022 0.0000 0.0083 0.0992 -0.0148 -0.1762 0.0107 0.1273 0.4521 -0.1326 -0.8422 0.0333 0.1003 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.74%)d16.42( 94.26%) 0.0000 0.0000 0.0007 0.0000 0.0149 0.1782 -0.0012 -0.0141 -0.0133 -0.1583 0.5196 0.2115 0.2728 0.7437 -0.0190 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.73%)d16.44( 94.27%) 0.0000 0.0000 0.0001 0.0000 0.0104 0.1244 0.0135 0.1605 0.0105 0.1253 -0.1995 -0.4366 -0.1204 0.2876 -0.7842 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0115 0.0000 0.0034 -0.0048 0.9710 0.0504 0.1086 0.1707 0.0775 0.0865 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0001 0.0000 -0.0048 0.9710 0.0000 0.0074 0.0001 -0.0115 -0.1154 0.0296 0.0485 -0.1780 0.0938 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0074 -0.0048 0.9710 0.0000 -0.0033 0.1232 0.0508 -0.1300 -0.0296 0.1464 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.0812 -0.0245 -0.6032 0.0047 0.6035 -0.0085 -0.0001 0.0000 -0.0196 -0.0100 0.0063 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0064 0.0160 -0.0153 121. (0.00458) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4150 0.0186 -0.7163 0.0186 -0.2219 0.0018 0.0141 0.0040 -0.0089 0.0124 0.0088 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0147 0.0167 0.0059 122. (0.00459) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2670 0.0213 0.2879 0.0009 0.7619 -0.0156 -0.0026 -0.0082 -0.0117 0.0015 -0.0177 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0110 -0.0081 -0.0185 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.8631 -0.0367 -0.1976 -0.0084 0.0719 0.0030 -0.0152 0.0055 0.0013 -0.0314 0.0199 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.8412 -0.0001 0.1926 0.0000 -0.0700 0.0000 -0.0067 0.0024 0.0006 -0.0138 0.0087 124. (0.00458) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.3065 -0.0190 0.2719 0.0171 0.7528 -0.0064 -0.0044 -0.0144 -0.0082 -0.0024 -0.0149 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0053 -0.0105 -0.0198 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.8274 0.0010 -0.2144 0.0257 0.0631 0.0058 -0.0128 0.0017 0.0009 -0.0153 0.0110 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0228 0.0016 -0.0027 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1207 -0.0158 0.5872 0.0115 -0.6126 0.0178 -0.0051 0.0056 0.0187 0.0067 -0.0084 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0007 -0.0183 0.0140 127. (0.01804) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.4526 -0.0192 0.7290 0.0310 0.2299 0.0098 -0.0294 -0.0093 0.0149 -0.0146 -0.0162 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4411 -0.0001 -0.7106 0.0001 -0.2241 0.0000 -0.0129 -0.0041 0.0066 -0.0064 -0.0071 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4442 -0.0112 -0.6916 -0.0066 -0.2428 0.0230 0.0163 0.0076 -0.0112 0.0053 0.0071 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0104 0.0203 0.0028 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.8377 0.0115 -0.1737 -0.0157 0.0514 0.0178 -0.0053 -0.0003 -0.0005 -0.0191 0.0115 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0213 0.0075 -0.0045 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2963 0.0085 -0.3126 0.0243 -0.7410 -0.0056 0.0063 0.0119 0.0147 -0.0010 0.0113 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0068 0.0045 0.0215 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.1099 -0.0047 -0.6251 -0.0265 0.6216 0.0264 0.0061 -0.0061 -0.0346 -0.0169 0.0095 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.1071 0.0000 0.6092 -0.0001 -0.6058 0.0001 0.0027 -0.0027 -0.0152 -0.0074 0.0042 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1161 -0.0111 0.6182 -0.0200 -0.5822 -0.0132 -0.0051 0.0044 0.0188 0.0111 -0.0010 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0013 -0.0138 0.0184 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.8320 0.0057 -0.1835 -0.0058 0.0935 -0.0251 -0.0069 0.0077 0.0017 -0.0175 0.0104 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0222 0.0061 0.0017 134. (0.00458) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4500 -0.0170 -0.7013 0.0033 -0.2007 -0.0199 0.0182 0.0038 -0.0046 0.0063 0.0109 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0096 0.0189 0.0090 135. (0.01804) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.3007 -0.0128 -0.3015 -0.0128 -0.7796 -0.0331 0.0081 0.0209 0.0209 0.0000 0.0266 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.2930 0.0000 0.2939 -0.0001 0.7599 -0.0001 0.0035 0.0092 0.0092 0.0000 0.0117 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 ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 44. RY*( 1) C 5 1.28 1.60 0.041 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 1.27 1.60 0.040 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 1.26 1.60 0.040 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 22. RY*( 1) C 1 1.20 1.60 0.039 8. BD ( 1) C 5 - N 17 / 67. RY*( 2) C 9 0.84 1.60 0.033 8. BD ( 1) C 5 - N 17 / 89. RY*( 2) C 13 0.83 1.60 0.033 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.63 1.60 0.028 12. BD ( 1) C 9 - N 17 / 23. RY*( 2) C 1 0.65 1.60 0.029 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 0.97 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.08 1.60 0.037 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 1.19 1.60 0.039 16. BD ( 1) C 13 - N 17 / 45. RY*( 2) C 5 0.95 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.07 1.60 0.037 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 17. CR ( 1) C 1 /117. RY*( 8) N 17 0.84 11.08 0.086 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 /118. RY*( 9) N 17 0.60 11.08 0.073 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 20. CR ( 1) C 13 /116. RY*( 7) N 17 0.69 11.08 0.078 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71141 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90688 44(v),66(v),88(v),125(v) 129(v),133(v),131(g),127(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71141 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71141 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90688 22(v),121(v),128(v),134(v) 67(v),89(v),131(g),123(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90690 120(v),126(v),132(v),89(v) 45(v),123(g),127(g),135(g) 23(v),22(v) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71140 127(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90688 23(v),130(v),122(v),124(v) 67(v),45(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29151 117(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29151 118(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29150 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29151 116(v),98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47988 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69104 23. RY*( 2) C 1 0.00304 0.69105 24. RY*( 3) C 1 0.00145 0.91448 25. RY*( 4) C 1 0.00027 0.83227 26. RY*( 5) C 1 0.00001 1.94352 27. RY*( 6) C 1 0.00001 1.86033 28. RY*( 7) C 1 0.00001 2.19118 29. RY*( 8) C 1 0.00002 2.04146 30. RY*( 9) C 1 0.00001 2.10895 31. RY*( 10) C 1 0.00000 3.88482 32. RY*( 1) H 2 0.00050 0.46984 33. RY*( 2) H 2 0.00006 2.17030 34. RY*( 3) H 2 0.00005 2.15983 35. RY*( 4) H 2 0.00000 2.77212 36. RY*( 1) H 3 0.00050 0.46984 37. RY*( 2) H 3 0.00006 2.17031 38. RY*( 3) H 3 0.00005 2.15983 39. RY*( 4) H 3 0.00000 2.77213 40. RY*( 1) H 4 0.00050 0.46984 41. RY*( 2) H 4 0.00006 2.17030 42. RY*( 3) H 4 0.00005 2.15984 43. RY*( 4) H 4 0.00000 2.77211 44. RY*( 1) C 5 0.00304 0.69102 45. RY*( 2) C 5 0.00304 0.69102 46. RY*( 3) C 5 0.00145 0.91449 47. RY*( 4) C 5 0.00027 0.83230 48. RY*( 5) C 5 0.00002 1.99712 49. RY*( 6) C 5 0.00001 1.97846 50. RY*( 7) C 5 0.00001 2.07950 51. RY*( 8) C 5 0.00001 1.99956 52. RY*( 9) C 5 0.00001 2.09088 53. RY*( 10) C 5 0.00000 3.88477 54. RY*( 1) H 6 0.00050 0.46984 55. RY*( 2) H 6 0.00005 2.16461 56. RY*( 3) H 6 0.00005 2.16550 57. RY*( 4) H 6 0.00000 2.77213 58. RY*( 1) H 7 0.00050 0.46985 59. RY*( 2) H 7 0.00005 2.16036 60. RY*( 3) H 7 0.00006 2.16979 61. RY*( 4) H 7 0.00000 2.77211 62. RY*( 1) H 8 0.00050 0.46984 63. RY*( 2) H 8 0.00005 2.16657 64. RY*( 3) H 8 0.00005 2.16358 65. RY*( 4) H 8 0.00000 2.77211 66. RY*( 1) C 9 0.00304 0.69108 67. RY*( 2) C 9 0.00304 0.69108 68. RY*( 3) C 9 0.00145 0.91448 69. RY*( 4) C 9 0.00027 0.83228 70. RY*( 5) C 9 0.00001 2.01728 71. RY*( 6) C 9 0.00001 1.94481 72. RY*( 7) C 9 0.00002 2.09979 73. RY*( 8) C 9 0.00001 2.07333 74. RY*( 9) C 9 0.00001 2.01023 75. RY*( 10) C 9 0.00000 3.88480 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00005 2.16781 78. RY*( 3) H 10 0.00005 2.16235 79. RY*( 4) H 10 0.00000 2.77211 80. RY*( 1) H 11 0.00050 0.46985 81. RY*( 2) H 11 0.00005 2.16493 82. RY*( 3) H 11 0.00005 2.16523 83. RY*( 4) H 11 0.00000 2.77211 84. RY*( 1) H 12 0.00050 0.46984 85. RY*( 2) H 12 0.00006 2.16889 86. RY*( 3) H 12 0.00005 2.16127 87. RY*( 4) H 12 0.00000 2.77211 88. RY*( 1) C 13 0.00304 0.69102 89. RY*( 2) C 13 0.00304 0.69101 90. RY*( 3) C 13 0.00145 0.91449 91. RY*( 4) C 13 0.00027 0.83226 92. RY*( 5) C 13 0.00001 2.07695 93. RY*( 6) C 13 0.00001 1.89071 94. RY*( 7) C 13 0.00001 2.06656 95. RY*( 8) C 13 0.00001 2.11131 96. RY*( 9) C 13 0.00002 1.99999 97. RY*( 10) C 13 0.00000 3.88483 98. RY*( 1) H 14 0.00050 0.46985 99. RY*( 2) H 14 0.00006 2.16844 100. RY*( 3) H 14 0.00005 2.16167 101. RY*( 4) H 14 0.00000 2.77213 102. RY*( 1) H 15 0.00050 0.46984 103. RY*( 2) H 15 0.00006 2.16953 104. RY*( 3) H 15 0.00005 2.16059 105. RY*( 4) H 15 0.00000 2.77214 106. RY*( 1) H 16 0.00050 0.46985 107. RY*( 2) H 16 0.00005 2.16746 108. RY*( 3) H 16 0.00005 2.16270 109. RY*( 4) H 16 0.00000 2.77210 110. RY*( 1) N 17 0.00070 1.71280 111. RY*( 2) N 17 0.00070 1.71280 112. RY*( 3) N 17 0.00062 1.57252 113. RY*( 4) N 17 0.00058 2.12439 114. RY*( 5) N 17 0.00058 2.12444 115. RY*( 6) N 17 0.00058 2.12451 116. RY*( 7) N 17 0.00022 0.78984 117. RY*( 8) N 17 0.00022 0.78991 118. RY*( 9) N 17 0.00022 0.78986 119. RY*( 10) N 17 0.00000 3.84418 120. BD*( 1) C 1 - H 2 0.00459 0.27782 121. BD*( 1) C 1 - H 3 0.00458 0.27783 122. BD*( 1) C 1 - H 4 0.00459 0.27782 123. BD*( 1) C 1 - N 17 0.01803 0.06156 124. BD*( 1) C 5 - H 6 0.00458 0.27782 125. BD*( 1) C 5 - H 7 0.00459 0.27782 126. BD*( 1) C 5 - H 8 0.00459 0.27782 127. BD*( 1) C 5 - N 17 0.01804 0.06156 128. BD*( 1) C 9 - H 10 0.00459 0.27783 129. BD*( 1) C 9 - H 11 0.00459 0.27783 130. BD*( 1) C 9 - H 12 0.00459 0.27783 131. BD*( 1) C 9 - N 17 0.01803 0.06157 132. BD*( 1) C 13 - H 14 0.00459 0.27782 133. BD*( 1) C 13 - H 15 0.00459 0.27782 134. BD*( 1) C 13 - H 16 0.00458 0.27782 135. BD*( 1) C 13 - N 17 0.01804 0.06157 ------------------------------- Total Lewis 41.82961 ( 99.5943%) Valence non-Lewis 0.12716 ( 0.3028%) Rydberg non-Lewis 0.04323 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Sorting of NBOs: 21 17 18 20 19 12 16 8 4 7 Sorting of NBOs: 1 5 11 14 9 2 6 13 10 3 Sorting of NBOs: 15 123 127 135 131 125 124 133 132 134 Sorting of NBOs: 122 126 120 121 129 130 128 54 36 32 Sorting of NBOs: 76 102 62 84 40 98 58 80 106 89 Sorting of NBOs: 88 45 44 22 23 67 66 116 118 117 Sorting of NBOs: 91 25 69 47 24 68 46 90 112 110 Sorting of NBOs: 111 27 93 26 71 49 48 51 96 74 Sorting of NBOs: 70 29 94 73 92 50 52 72 30 95 Sorting of NBOs: 113 114 115 38 34 42 59 104 86 100 Sorting of NBOs: 78 108 64 55 81 82 56 63 107 77 Sorting of NBOs: 99 85 103 60 33 41 37 28 109 65 Sorting of NBOs: 61 87 79 43 83 35 57 39 101 105 Sorting of NBOs: 119 53 75 31 97 Reordering of NBOs for storage: 21 17 18 20 19 12 16 8 4 7 Reordering of NBOs for storage: 1 5 11 14 9 2 6 13 10 3 Reordering of NBOs for storage: 15 123 127 135 131 125 124 133 132 134 Reordering of NBOs for storage: 122 126 120 121 129 130 128 54 36 32 Reordering of NBOs for storage: 76 102 62 84 40 98 58 80 106 89 Reordering of NBOs for storage: 88 45 44 22 23 67 66 116 118 117 Reordering of NBOs for storage: 91 25 69 47 24 68 46 90 112 110 Reordering of NBOs for storage: 111 27 93 26 71 49 48 51 96 74 Reordering of NBOs for storage: 70 29 94 73 92 50 52 72 30 95 Reordering of NBOs for storage: 113 114 115 38 34 42 59 104 86 100 Reordering of NBOs for storage: 78 108 64 55 81 82 56 63 107 77 Reordering of NBOs for storage: 99 85 103 60 33 41 37 28 109 65 Reordering of NBOs for storage: 61 87 79 43 83 35 57 39 101 105 Reordering of NBOs for storage: 119 53 75 31 97 Labels of output orbitals: CR CR CR CR CR BD BD BD BD BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 1|1| IMPERIAL COLLEGE-CHWS-270|SP|RB3LYP|6-31G(d,p)|C4H12N1(1+)|ML4111 |05-Mar-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,savenbo,full) geom=connect ivity||ncation_freq||1,1|C,0,-1.4665369,-0.33571672,0.12221312|H,0,-1. 59052987,-1.10254738,0.88709971|H,0,-2.01250291,0.56482898,0.40398061| H,0,-1.82537822,-0.70494082,-0.8387066|C,0,0.76897511,-1.23892851,-0.3 8997434|H,0,0.39287535,-1.60119227,-1.34693588|H,0,1.82594252,-0.98599 73,-0.4754536|H,0,0.62757308,-1.99871976,0.37890489|C,0,0.18678985,1.0 6153884,-1.05668956|H,0,-0.37192969,1.95128764,-0.76577671|H,0,1.24827 733,1.29654716,-1.1371092|H,0,-0.18492311,0.68142759,-2.00842209|C,0,0 .51077131,0.51310567,1.32445047|H,0,0.37148664,-0.26031326,2.08001823| H,0,1.56971585,0.75252812,1.22558103|H,0,-0.05057535,1.4070505,1.59687 57|N,0,-0.00000398,0.00000643,-0.00000774||Version=EM64W-G09RevD.01|St ate=1-A|HF=-214.1812706|RMSD=2.564e-009|Dipole=0.0000192,-0.0000449,0. 0000139|Quadrupole=0.000117,-0.0000147,-0.0001024,-0.0000162,0.0000156 ,0.00006|PG=C01 [X(C4H12N1)]||@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 05 19:44:02 2014.