Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103823/Gau-7951.inp" -scrdir="/home/scan-user-1/run/103823/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7952. 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: ES64L-G09RevD.01 24-Apr-2013 15-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8474681.cx1b/rwf ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultr afine scf=conver=9 nosymm ---------------------------------------------------------------------- 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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------ NMe4+ ENERGY ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.50314 0.92449 1.23254 H 1.59324 0.91897 1.22302 H 0.13456 1.95042 1.22306 H 0.13451 0.40316 2.11616 C 0.50313 -1.21001 -0.00019 H 0.13452 -1.71477 0.893 H 0.13453 -1.71454 -0.89351 H 1.59324 -1.19901 -0.00018 C -1.5094 0.21312 -0.00002 H -1.86232 1.24458 0.00013 H -1.86237 -0.30246 -0.89335 H -1.86239 -0.30271 0.89317 C 0.50316 0.92483 -1.23234 H 0.13458 1.95075 -1.22259 H 1.59327 0.9193 -1.2228 H 0.13456 0.40373 -2.11611 N 0.00003 0.2131 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503137 0.924494 1.232540 2 1 0 1.593243 0.918967 1.223024 3 1 0 0.134561 1.950421 1.223058 4 1 0 0.134510 0.403158 2.116159 5 6 0 0.503134 -1.210008 -0.000187 6 1 0 0.134522 -1.714774 0.893000 7 1 0 0.134532 -1.714536 -0.893514 8 1 0 1.593244 -1.199008 -0.000180 9 6 0 -1.509402 0.213123 -0.000015 10 1 0 -1.862316 1.244575 0.000126 11 1 0 -1.862371 -0.302458 -0.893354 12 1 0 -1.862389 -0.302708 0.893173 13 6 0 0.503161 0.924827 -1.232337 14 1 0 0.134579 1.950750 -1.222590 15 1 0 1.593267 0.919304 -1.222798 16 1 0 0.134558 0.403726 -2.116105 17 7 0 0.000030 0.213096 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090168 1.786519 0.000000 4 H 1.090165 1.786519 1.786520 0.000000 5 C 2.464896 2.686470 3.408884 2.686468 0.000000 6 H 2.686428 3.028758 3.680026 2.445762 1.090159 7 H 3.408877 3.680069 4.232232 3.680048 1.090159 8 H 2.686482 2.445822 3.680077 3.028817 1.090165 9 C 2.464863 3.408878 2.686397 2.686401 2.464874 10 H 2.686385 3.679999 2.445670 3.028679 3.408862 11 H 3.408880 4.232281 3.680000 3.680027 2.686449 12 H 2.686430 3.680038 3.028733 2.445720 2.686444 13 C 2.464877 2.686468 2.686387 3.408881 2.464897 14 H 2.686391 3.028747 2.445648 3.679984 3.408884 15 H 2.686465 2.445822 3.028735 3.680084 2.686473 16 H 3.408881 3.680084 3.679983 4.232264 2.686465 17 N 1.509423 2.128936 2.128913 2.128929 1.509417 6 7 8 9 10 6 H 0.000000 7 H 1.786514 0.000000 8 H 1.786520 1.786520 0.000000 9 C 2.686400 2.686396 3.408888 0.000000 10 H 3.679991 3.679991 4.232256 1.090158 0.000000 11 H 3.028742 2.445727 3.680059 1.090168 1.786510 12 H 2.445727 3.028728 3.680058 1.090168 1.786510 13 C 3.408877 2.686433 2.686478 2.464863 2.686390 14 H 4.232231 3.680028 3.680076 2.686393 2.445671 15 H 3.680069 3.028771 2.445821 3.408877 3.680000 16 H 3.680048 2.445764 3.028805 2.686405 3.028691 17 N 2.128901 2.128901 2.128935 1.509432 2.128917 11 12 13 14 15 11 H 0.000000 12 H 1.786527 0.000000 13 C 2.686425 3.408880 0.000000 14 H 3.028720 3.680000 1.090168 0.000000 15 H 3.680037 4.232281 1.090162 1.786520 0.000000 16 H 2.445719 3.680027 1.090165 1.786520 1.786519 17 N 2.128947 2.128947 1.509423 2.128913 2.128936 16 17 16 H 0.000000 17 N 2.128929 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174885 4.6174486 4.6174128 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0903667275 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 off. 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473329. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -214.181273221 A.U. after 12 cycles NFock= 12 Conv=0.75D-09 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 -0.58035 -0.58035 -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 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54825 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 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 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58820 1.61879 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63902 1.63902 1.69275 1.69276 Alpha virt. eigenvalues -- 1.69278 1.82226 1.82226 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86857 1.86858 1.86859 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92364 1.92365 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10499 2.21820 2.21821 2.21821 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44140 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47239 2.47842 2.47842 2.47842 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71267 2.71267 2.75276 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95984 3.03761 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23328 3.32453 3.32453 3.96324 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33176 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 -0.37271 0.70327 -0.33908 0.48738 2 2S -0.00003 -0.01888 0.03561 -0.01713 0.02388 3 2PX -0.00009 0.00024 -0.00017 0.00004 -0.00012 4 2PY -0.00013 0.00017 -0.00025 0.00027 -0.00017 5 2PZ -0.00022 0.00022 -0.00058 0.00021 -0.00030 6 3S -0.00017 0.00654 -0.01226 0.00578 -0.00537 7 3PX 0.00002 -0.00153 0.00002 0.00040 -0.00007 8 3PY 0.00003 -0.00042 0.00002 -0.00153 -0.00021 9 3PZ 0.00005 -0.00002 0.00162 -0.00001 -0.00025 10 4XX 0.00004 0.00337 -0.00615 0.00295 -0.00450 11 4YY 0.00007 0.00327 -0.00616 0.00310 -0.00449 12 4ZZ 0.00018 0.00325 -0.00634 0.00297 -0.00449 13 4XY 0.00005 0.00005 -0.00002 -0.00001 0.00000 14 4XZ 0.00008 0.00009 -0.00003 -0.00001 0.00000 15 4YZ 0.00012 0.00004 -0.00004 0.00009 0.00001 16 2 H 1S -0.00002 0.00013 0.00006 -0.00007 -0.00016 17 2S -0.00004 -0.00026 0.00207 -0.00121 0.00103 18 3PX 0.00003 -0.00007 0.00012 -0.00006 0.00006 19 3PY 0.00002 0.00003 0.00001 0.00010 0.00001 20 3PZ 0.00004 0.00000 -0.00009 -0.00001 0.00001 21 3 H 1S -0.00002 -0.00005 0.00006 0.00015 -0.00014 22 2S -0.00004 -0.00117 0.00207 -0.00011 0.00109 23 3PX 0.00001 0.00012 -0.00004 0.00003 -0.00002 24 3PY 0.00004 -0.00003 0.00012 -0.00006 0.00006 25 3PZ 0.00004 -0.00001 -0.00009 0.00000 0.00001 26 4 H 1S -0.00002 -0.00011 -0.00008 -0.00009 -0.00015 27 2S -0.00004 -0.00149 0.00136 -0.00130 0.00104 28 3PX 0.00001 0.00010 -0.00007 -0.00003 -0.00002 29 3PY 0.00001 0.00003 -0.00010 0.00010 -0.00002 30 3PZ 0.00005 -0.00002 0.00007 -0.00002 0.00006 31 5 C 1S 0.00000 -0.06088 0.00097 0.83557 0.53304 32 2S -0.00003 -0.00309 0.00005 0.04234 0.02619 33 2PX -0.00009 0.00016 0.00000 -0.00025 -0.00014 34 2PY 0.00025 0.00000 0.00000 0.00073 0.00038 35 2PZ 0.00000 0.00000 -0.00015 0.00000 0.00000 36 3S -0.00017 0.00110 -0.00002 -0.01470 -0.00616 37 3PX 0.00002 -0.00152 0.00001 0.00043 -0.00007 38 3PY -0.00006 -0.00040 0.00000 -0.00159 0.00023 39 3PZ 0.00000 0.00001 0.00158 0.00000 0.00000 40 4XX 0.00004 0.00064 -0.00001 -0.00733 -0.00490 41 4YY 0.00024 0.00048 -0.00001 -0.00749 -0.00489 42 4ZZ 0.00001 0.00049 -0.00001 -0.00732 -0.00489 43 4XY -0.00009 -0.00009 0.00000 0.00006 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00014 0.00000 0.00000 46 6 H 1S -0.00002 -0.00008 -0.00014 0.00002 -0.00015 47 2S -0.00004 -0.00057 -0.00071 0.00215 0.00117 48 3PX 0.00001 0.00009 -0.00003 -0.00008 -0.00002 49 3PY -0.00005 0.00001 -0.00004 0.00000 -0.00004 50 3PZ 0.00001 0.00003 -0.00003 0.00015 0.00006 51 7 H 1S -0.00002 -0.00008 0.00014 0.00002 -0.00015 52 2S -0.00004 -0.00057 0.00072 0.00215 0.00117 53 3PX 0.00001 0.00009 0.00003 -0.00008 -0.00002 54 3PY -0.00005 0.00001 0.00004 0.00000 -0.00004 55 3PZ -0.00001 -0.00003 -0.00003 -0.00015 -0.00006 56 8 H 1S -0.00002 0.00016 0.00000 0.00004 -0.00015 57 2S -0.00004 0.00066 0.00000 0.00225 0.00116 58 3PX 0.00003 -0.00002 0.00000 0.00015 0.00007 59 3PY -0.00004 0.00002 0.00000 0.00009 -0.00001 60 3PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 61 9 C 1S 0.00000 0.83704 -0.00345 -0.24277 0.47586 62 2S -0.00003 0.04237 -0.00017 -0.01226 0.02330 63 2PX 0.00027 0.00077 0.00000 -0.00022 0.00035 64 2PY 0.00000 0.00004 0.00000 0.00015 0.00001 65 2PZ 0.00000 0.00000 -0.00015 0.00000 0.00000 66 3S -0.00017 -0.01456 0.00006 0.00410 -0.00517 67 3PX -0.00007 -0.00158 0.00001 0.00041 0.00035 68 3PY 0.00000 -0.00041 0.00000 -0.00152 -0.00006 69 3PZ 0.00000 0.00001 0.00158 0.00000 0.00000 70 4XX 0.00027 -0.00753 0.00003 0.00219 -0.00438 71 4YY 0.00001 -0.00733 0.00003 0.00218 -0.00439 72 4ZZ 0.00001 -0.00735 0.00003 0.00210 -0.00440 73 4XY 0.00000 -0.00003 0.00000 -0.00012 0.00000 74 4XZ 0.00000 0.00000 0.00013 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00005 0.00000 0.00000 76 10 H 1S -0.00002 0.00006 0.00000 0.00016 -0.00015 77 2S -0.00004 0.00239 -0.00001 0.00017 0.00105 78 3PX -0.00005 0.00004 0.00000 0.00002 -0.00003 79 3PY 0.00002 0.00017 0.00000 -0.00005 0.00005 80 3PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 81 11 H 1S -0.00002 0.00000 0.00014 -0.00008 -0.00015 82 2S -0.00004 0.00207 0.00070 -0.00102 0.00101 83 3PX -0.00005 0.00003 0.00002 -0.00002 -0.00003 84 3PY -0.00001 -0.00006 0.00005 0.00010 -0.00002 85 3PZ -0.00001 -0.00016 -0.00003 0.00000 -0.00005 86 12 H 1S -0.00002 -0.00001 -0.00014 -0.00008 -0.00015 87 2S -0.00004 0.00207 -0.00072 -0.00102 0.00101 88 3PX -0.00005 0.00003 -0.00002 -0.00002 -0.00003 89 3PY -0.00001 -0.00006 -0.00004 0.00010 -0.00002 90 3PZ 0.00001 0.00016 -0.00003 0.00000 0.00005 91 13 C 1S 0.00000 -0.37806 -0.70113 -0.33777 0.48726 92 2S -0.00003 -0.01915 -0.03550 -0.01707 0.02388 93 2PX -0.00009 0.00024 0.00017 0.00004 -0.00012 94 2PY -0.00013 0.00017 0.00024 0.00027 -0.00017 95 2PZ 0.00022 -0.00023 -0.00058 -0.00020 0.00030 96 3S -0.00017 0.00663 0.01223 0.00576 -0.00537 97 3PX 0.00002 -0.00153 -0.00001 0.00040 -0.00007 98 3PY 0.00003 -0.00042 -0.00002 -0.00153 -0.00021 99 3PZ -0.00005 0.00003 0.00162 0.00001 0.00025 100 4XX 0.00004 0.00341 0.00613 0.00294 -0.00450 101 4YY 0.00007 0.00331 0.00614 0.00309 -0.00449 102 4ZZ 0.00018 0.00329 0.00632 0.00296 -0.00449 103 4XY 0.00005 0.00005 0.00002 -0.00001 0.00000 104 4XZ -0.00008 -0.00009 -0.00003 0.00001 0.00000 105 4YZ -0.00012 -0.00004 -0.00004 -0.00009 -0.00001 106 14 H 1S -0.00002 -0.00005 -0.00006 0.00015 -0.00014 107 2S -0.00004 -0.00119 -0.00206 -0.00011 0.00109 108 3PX 0.00001 0.00012 0.00003 0.00003 -0.00002 109 3PY 0.00004 -0.00003 -0.00012 -0.00006 0.00006 110 3PZ -0.00004 0.00001 -0.00009 0.00000 -0.00001 111 15 H 1S -0.00002 0.00013 -0.00006 -0.00007 -0.00016 112 2S -0.00004 -0.00027 -0.00207 -0.00120 0.00103 113 3PX 0.00003 -0.00007 -0.00012 -0.00006 0.00006 114 3PY 0.00002 0.00003 -0.00001 0.00010 0.00001 115 3PZ -0.00004 0.00000 -0.00009 0.00001 -0.00001 116 16 H 1S -0.00002 -0.00011 0.00008 -0.00009 -0.00015 117 2S -0.00004 -0.00150 -0.00135 -0.00130 0.00104 118 3PX 0.00001 0.00010 0.00007 -0.00003 -0.00002 119 3PY 0.00001 0.00003 0.00010 0.00010 -0.00002 120 3PZ -0.00005 0.00002 0.00007 0.00002 -0.00006 121 17 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 122 2S 0.03465 0.00001 0.00000 -0.00002 0.00050 123 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 125 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 126 3S 0.00362 0.00001 0.00000 -0.00005 0.00109 127 3PX 0.00000 -0.00066 0.00000 0.00018 0.00002 128 3PY 0.00000 -0.00018 0.00000 -0.00066 -0.00003 129 3PZ 0.00000 0.00000 0.00068 0.00000 0.00000 130 4XX -0.00835 -0.00034 0.00000 0.00010 -0.00024 131 4YY -0.00835 0.00010 0.00000 -0.00027 -0.00026 132 4ZZ -0.00835 0.00023 0.00000 0.00020 -0.00024 133 4XY 0.00000 0.00005 0.00000 0.00019 0.00001 134 4XZ 0.00000 0.00000 -0.00020 0.00000 0.00000 135 4YZ 0.00000 0.00000 -0.00028 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.19645 -0.92556 -0.92556 -0.92555 -0.80746 1 1 C 1S -0.05892 0.07305 -0.13794 0.06315 0.07372 2 2S 0.11089 -0.14334 0.27069 -0.12393 -0.14714 3 2PX -0.02462 0.01504 -0.02011 -0.03457 -0.04145 4 2PY -0.03482 -0.02868 -0.02848 0.00879 -0.05861 5 2PZ -0.06032 0.02641 -0.00555 0.02286 -0.10154 6 3S 0.03492 -0.12279 0.23187 -0.10616 -0.17541 7 3PX 0.00141 0.00234 -0.00320 -0.00503 -0.00559 8 3PY 0.00200 -0.00409 -0.00452 0.00144 -0.00790 9 3PZ 0.00346 0.00419 -0.00134 0.00363 -0.01369 10 4XX -0.00475 0.00329 -0.00668 0.00547 -0.00012 11 4YY -0.00260 0.00651 -0.00525 0.00301 0.00217 12 4ZZ 0.00603 0.00003 -0.00664 0.00003 0.01132 13 4XY 0.00352 0.00048 0.00232 0.00149 0.00373 14 4XZ 0.00609 -0.00256 0.00208 0.00224 0.00647 15 4YZ 0.00862 0.00106 0.00294 -0.00223 0.00915 16 2 H 1S 0.02342 -0.04247 0.08363 -0.05637 -0.07938 17 2S 0.00347 -0.00856 0.01785 -0.01702 -0.03232 18 3PX -0.00348 0.00453 -0.00867 0.00460 0.00553 19 3PY -0.00039 -0.00083 -0.00038 0.00012 -0.00059 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0.00000 0.00000 0.00000 131 4YY 0.00009 0.00070 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00029 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4YZ 0.00007 0.00012 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21394 112 2S 0.09195 0.10133 113 3PX 0.00000 0.00000 0.00050 114 3PY 0.00000 0.00000 0.00000 0.00012 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 116 16 H 1S -0.00040 -0.00527 0.00003 0.00001 0.00004 117 2S -0.00527 -0.01262 -0.00002 0.00005 0.00014 118 3PX 0.00008 0.00025 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 120 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 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 -0.00018 -0.00309 0.00000 0.00000 0.00000 124 2PY -0.00003 -0.00042 0.00000 0.00000 0.00000 125 2PZ -0.00008 -0.00126 0.00000 0.00000 0.00001 126 3S -0.00204 -0.00466 -0.00004 0.00001 0.00004 127 3PX -0.00175 -0.00711 0.00001 0.00002 0.00005 128 3PY -0.00061 -0.00137 0.00000 -0.00001 0.00003 129 3PZ -0.00182 -0.00411 0.00000 0.00003 0.00004 130 4XX 0.00006 0.00066 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00016 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00029 0.00000 0.00000 0.00000 133 4XY 0.00002 0.00004 0.00000 0.00000 0.00000 134 4XZ 0.00007 0.00013 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21394 117 2S 0.09195 0.10133 118 3PX 0.00000 0.00000 0.00016 119 3PY 0.00000 0.00000 0.00000 0.00018 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 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 0.00001 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 125 2PZ -0.00029 -0.00480 0.00000 0.00000 0.00002 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00006 -0.00005 -0.00001 0.00000 0.00000 128 3PY -0.00012 -0.00009 0.00000 -0.00002 0.00001 129 3PZ -0.00400 -0.01246 0.00001 0.00002 0.00017 130 4XX -0.00001 -0.00014 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00018 0.00000 0.00000 0.00000 132 4ZZ 0.00016 0.00074 0.00000 0.00000 0.00001 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 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 0.53113 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53113 126 3S -0.03896 0.38779 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 -0.00459 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00459 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 0.64201 127 3PX 0.00000 0.18057 128 3PY 0.00000 0.00000 0.18056 129 3PZ 0.00000 0.00000 0.00000 0.18057 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00163 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00014 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00014 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 0.00151 132 4ZZ -0.00010 0.00151 133 4XY 0.00000 0.00000 0.00106 134 4XZ 0.00000 0.00000 0.00000 0.00106 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00121 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69481 3 2PX 0.74303 4 2PY 0.72001 5 2PZ 0.62785 6 3S 0.60778 7 3PX 0.32393 8 3PY 0.29706 9 3PZ 0.18947 10 4XX -0.00681 11 4YY -0.00799 12 4ZZ -0.00551 13 4XY 0.00436 14 4XZ 0.00579 15 4YZ 0.00975 16 2 H 1S 0.52577 17 2S 0.28074 18 3PX 0.00813 19 3PY 0.00208 20 3PZ 0.00166 21 3 H 1S 0.52577 22 2S 0.28074 23 3PX 0.00268 24 3PY 0.00753 25 3PZ 0.00166 26 4 H 1S 0.52577 27 2S 0.28074 28 3PX 0.00268 29 3PY 0.00306 30 3PZ 0.00612 31 5 C 1S 1.99207 32 2S 0.69481 33 2PX 0.74303 34 2PY 0.58180 35 2PZ 0.76606 36 3S 0.60777 37 3PX 0.32393 38 3PY 0.13572 39 3PZ 0.35081 40 4XX -0.00681 41 4YY -0.00353 42 4ZZ -0.00847 43 4XY 0.00651 44 4XZ 0.00365 45 4YZ 0.00825 46 6 H 1S 0.52577 47 2S 0.28074 48 3PX 0.00268 49 3PY 0.00319 50 3PZ 0.00600 51 7 H 1S 0.52577 52 2S 0.28074 53 3PX 0.00268 54 3PY 0.00318 55 3PZ 0.00600 56 8 H 1S 0.52577 57 2S 0.28074 58 3PX 0.00813 59 3PY 0.00145 60 3PZ 0.00229 61 9 C 1S 1.99207 62 2S 0.69481 63 2PX 0.55877 64 2PY 0.76606 65 2PZ 0.76605 66 3S 0.60779 67 3PX 0.10885 68 3PY 0.35082 69 3PZ 0.35082 70 4XX -0.00086 71 4YY -0.00847 72 4ZZ -0.00847 73 4XY 0.00551 74 4XZ 0.00551 75 4YZ 0.00639 76 10 H 1S 0.52577 77 2S 0.28074 78 3PX 0.00234 79 3PY 0.00724 80 3PZ 0.00229 81 11 H 1S 0.52577 82 2S 0.28074 83 3PX 0.00234 84 3PY 0.00353 85 3PZ 0.00600 86 12 H 1S 0.52577 87 2S 0.28074 88 3PX 0.00234 89 3PY 0.00353 90 3PZ 0.00600 91 13 C 1S 1.99207 92 2S 0.69481 93 2PX 0.74303 94 2PY 0.71996 95 2PZ 0.62789 96 3S 0.60778 97 3PX 0.32393 98 3PY 0.29701 99 3PZ 0.18953 100 4XX -0.00681 101 4YY -0.00799 102 4ZZ -0.00551 103 4XY 0.00436 104 4XZ 0.00579 105 4YZ 0.00975 106 14 H 1S 0.52577 107 2S 0.28074 108 3PX 0.00268 109 3PY 0.00753 110 3PZ 0.00166 111 15 H 1S 0.52577 112 2S 0.28074 113 3PX 0.00813 114 3PY 0.00208 115 3PZ 0.00166 116 16 H 1S 0.52577 117 2S 0.28074 118 3PX 0.00268 119 3PY 0.00306 120 3PZ 0.00612 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82471 124 2PY 0.82471 125 2PZ 0.82471 126 3S 0.88669 127 3PX 0.41426 128 3PY 0.41425 129 3PZ 0.41426 130 4XX -0.00210 131 4YY -0.00284 132 4ZZ -0.00284 133 4XY 0.00945 134 4XZ 0.00945 135 4YZ 0.01094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928704 0.390122 0.390122 0.390122 -0.045923 -0.002990 2 H 0.390122 0.499893 -0.023036 -0.023036 -0.002989 -0.000389 3 H 0.390122 -0.023036 0.499901 -0.023037 0.003862 0.000010 4 H 0.390122 -0.023036 -0.023037 0.499896 -0.002990 0.003156 5 C -0.045923 -0.002989 0.003862 -0.002990 4.928681 0.390123 6 H -0.002990 -0.000389 0.000010 0.003156 0.390123 0.499901 7 H 0.003862 0.000010 -0.000192 0.000010 0.390123 -0.023037 8 H -0.002990 0.003155 0.000010 -0.000389 0.390122 -0.023037 9 C -0.045927 0.003862 -0.002990 -0.002990 -0.045925 -0.002990 10 H -0.002990 0.000010 0.003156 -0.000389 0.003862 0.000010 11 H 0.003862 -0.000192 0.000010 0.000010 -0.002990 -0.000389 12 H -0.002990 0.000010 -0.000389 0.003156 -0.002990 0.003156 13 C -0.045925 -0.002989 -0.002990 0.003862 -0.045923 0.003862 14 H -0.002990 -0.000389 0.003156 0.000010 0.003862 -0.000192 15 H -0.002989 0.003155 -0.000389 0.000010 -0.002989 0.000010 16 H 0.003862 0.000010 0.000010 -0.000192 -0.002990 0.000010 17 N 0.240685 -0.028838 -0.028840 -0.028838 0.240683 -0.028839 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045927 -0.002990 0.003862 -0.002990 2 H 0.000010 0.003155 0.003862 0.000010 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002990 0.003156 0.000010 -0.000389 4 H 0.000010 -0.000389 -0.002990 -0.000389 0.000010 0.003156 5 C 0.390123 0.390122 -0.045925 0.003862 -0.002990 -0.002990 6 H -0.023037 -0.023037 -0.002990 0.000010 -0.000389 0.003156 7 H 0.499901 -0.023037 -0.002990 0.000010 0.003156 -0.000389 8 H -0.023037 0.499896 0.003862 -0.000192 0.000010 0.000010 9 C -0.002990 0.003862 4.928719 0.390123 0.390121 0.390121 10 H 0.000010 -0.000192 0.390123 0.499897 -0.023036 -0.023036 11 H 0.003156 0.000010 0.390121 -0.023036 0.499894 -0.023036 12 H -0.000389 0.000010 0.390121 -0.023036 -0.023036 0.499894 13 C -0.002990 -0.002990 -0.045927 -0.002990 -0.002990 0.003862 14 H 0.000010 0.000010 -0.002990 0.003156 -0.000389 0.000010 15 H -0.000389 0.003155 0.003862 0.000010 0.000010 -0.000192 16 H 0.003156 -0.000389 -0.002990 -0.000389 0.003156 0.000010 17 N -0.028839 -0.028838 0.240689 -0.028839 -0.028838 -0.028838 13 14 15 16 17 1 C -0.045925 -0.002990 -0.002989 0.003862 0.240685 2 H -0.002989 -0.000389 0.003155 0.000010 -0.028838 3 H -0.002990 0.003156 -0.000389 0.000010 -0.028840 4 H 0.003862 0.000010 0.000010 -0.000192 -0.028838 5 C -0.045923 0.003862 -0.002989 -0.002990 0.240683 6 H 0.003862 -0.000192 0.000010 0.000010 -0.028839 7 H -0.002990 0.000010 -0.000389 0.003156 -0.028839 8 H -0.002990 0.000010 0.003155 -0.000389 -0.028838 9 C -0.045927 -0.002990 0.003862 -0.002990 0.240689 10 H -0.002990 0.003156 0.000010 -0.000389 -0.028839 11 H -0.002990 -0.000389 0.000010 0.003156 -0.028838 12 H 0.003862 0.000010 -0.000192 0.000010 -0.028838 13 C 4.928704 0.390122 0.390122 0.390122 0.240685 14 H 0.390122 0.499901 -0.023036 -0.023037 -0.028840 15 H 0.390122 -0.023036 0.499893 -0.023036 -0.028838 16 H 0.390122 -0.023037 -0.023036 0.499896 -0.028838 17 N 0.240685 -0.028840 -0.028838 -0.028838 6.780348 Mulliken charges: 1 1 C -0.195627 2 H 0.181630 3 H 0.181625 4 H 0.181628 5 C -0.195610 6 H 0.181623 7 H 0.181623 8 H 0.181628 9 C -0.195638 10 H 0.181627 11 H 0.181631 12 H 0.181631 13 C -0.195627 14 H 0.181625 15 H 0.181630 16 H 0.181628 17 N -0.397027 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349256 5 C 0.349265 9 C 0.349250 13 C 0.349256 17 N -0.397027 Electronic spatial extent (au): = 453.9315 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.0236 Z= 0.0000 Tot= 1.0236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8377 YY= -25.6196 ZZ= -25.8377 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0727 YY= 0.1454 ZZ= -0.0727 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1388 YYY= -17.2772 ZZZ= 0.0003 XYY= 0.5691 XXY= -5.5064 XXZ= 0.0000 XZZ= 0.5689 YZZ= -4.7013 YYZ= -0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.3264 YYYY= -179.2396 ZZZZ= -171.5192 XXXY= -0.2425 XXXZ= 0.0001 YYYX= -4.1481 YYYZ= -0.0002 ZZZX= 0.0017 ZZZY= 0.0002 XXYY= -61.5370 XXZZ= -60.3625 YYZZ= -58.0047 XXYZ= -0.0001 YYXZ= -0.0019 ZZXY= 4.6335 N-N= 2.130903667275D+02 E-N=-9.116414020038D+02 KE= 2.120121107501D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648798 21.960531 2 O -10.414343 15.884877 3 O -10.414342 15.884877 4 O -10.414341 15.884870 5 O -10.414323 15.880954 6 O -1.196454 1.779463 7 O -0.925561 1.425111 8 O -0.925557 1.425111 9 O -0.925555 1.425109 10 O -0.807461 1.477474 11 O -0.698962 1.209836 12 O -0.698961 1.209837 13 O -0.698960 1.209841 14 O -0.622469 1.005204 15 O -0.622468 1.005206 16 O -0.580346 1.123505 17 O -0.580346 1.123505 18 O -0.580345 1.123503 19 O -0.579345 1.322410 20 O -0.579343 1.322413 21 O -0.579339 1.322418 22 V -0.133017 1.097701 23 V -0.068624 1.894045 24 V -0.066628 1.237114 25 V -0.066626 1.237202 26 V -0.066624 1.237314 27 V -0.026309 1.422581 28 V -0.026307 1.422599 29 V -0.026305 1.422609 30 V -0.011619 0.925581 31 V -0.011618 0.925583 32 V -0.004254 1.250826 33 V -0.004253 1.250901 34 V -0.004253 1.250962 35 V 0.038869 1.082421 36 V 0.038870 1.082421 37 V 0.038870 1.082421 38 V 0.291647 1.860665 39 V 0.291649 1.860691 40 V 0.291652 1.860714 41 V 0.296802 1.612210 42 V 0.296803 1.612207 43 V 0.371316 2.562048 44 V 0.448437 1.799419 45 V 0.448440 1.799428 46 V 0.448441 1.799430 47 V 0.548242 2.690257 48 V 0.548246 2.690261 49 V 0.548252 2.690262 50 V 0.624790 2.184501 51 V 0.624802 2.184634 52 V 0.624812 2.184758 53 V 0.678514 2.039031 54 V 0.678518 2.038924 55 V 0.678521 2.038820 56 V 0.679679 2.465529 57 V 0.730026 2.008228 58 V 0.731186 2.542693 59 V 0.731187 2.542693 60 V 0.731187 2.542687 61 V 0.738259 2.409648 62 V 0.738259 2.409649 63 V 0.779160 2.515055 64 V 0.779160 2.515042 65 V 0.779162 2.515037 66 V 1.035898 2.366857 67 V 1.035899 2.366859 68 V 1.274938 2.475862 69 V 1.274951 2.475882 70 V 1.274966 2.475902 71 V 1.302846 2.559933 72 V 1.302850 2.559939 73 V 1.302852 2.559943 74 V 1.588201 3.270608 75 V 1.618792 3.118299 76 V 1.618801 3.118292 77 V 1.618807 3.118291 78 V 1.639018 2.948486 79 V 1.639021 2.948488 80 V 1.692749 3.372601 81 V 1.692762 3.372640 82 V 1.692777 3.372672 83 V 1.822262 2.892485 84 V 1.822264 2.892478 85 V 1.822265 2.892480 86 V 1.836600 2.834261 87 V 1.868567 3.234757 88 V 1.868579 3.234784 89 V 1.868593 3.234813 90 V 1.905981 3.698751 91 V 1.913204 3.202539 92 V 1.913208 3.202545 93 V 1.913208 3.202548 94 V 1.923645 3.138787 95 V 1.923648 3.138790 96 V 2.104970 3.465560 97 V 2.104979 3.465573 98 V 2.104989 3.465581 99 V 2.218202 3.347330 100 V 2.218205 3.347334 101 V 2.218205 3.347334 102 V 2.407211 3.679669 103 V 2.407212 3.679670 104 V 2.441401 3.627939 105 V 2.441412 3.627918 106 V 2.441419 3.627915 107 V 2.472395 3.568712 108 V 2.478423 3.769165 109 V 2.478423 3.769170 110 V 2.478425 3.769154 111 V 2.664088 3.788458 112 V 2.664089 3.788458 113 V 2.664091 3.788461 114 V 2.712665 4.020611 115 V 2.712667 4.020613 116 V 2.752761 4.201801 117 V 2.752769 4.201817 118 V 2.752770 4.201821 119 V 2.959836 4.909513 120 V 3.037606 4.951372 121 V 3.037607 4.951373 122 V 3.037614 4.951392 123 V 3.205242 5.056634 124 V 3.205247 5.056641 125 V 3.205247 5.056647 126 V 3.233264 5.099078 127 V 3.233268 5.099079 128 V 3.233276 5.099077 129 V 3.324527 5.147166 130 V 3.324530 5.147170 131 V 3.963244 10.541267 132 V 4.311300 10.095378 133 V 4.331751 10.115398 134 V 4.331752 10.115391 135 V 4.331757 10.115387 Total kinetic energy from orbitals= 2.120121107501D+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: NMe4+ ENERGY Storage needed: 55694 in NPA, 73609 in NBO ( 917502385 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 1.10845 4 C 1 S Ryd( 4S) 0.00001 4.13161 5 C 1 px Val( 2p) 1.23122 -0.29713 6 C 1 px Ryd( 3p) 0.00309 0.51068 7 C 1 py Val( 2p) 1.17469 -0.29275 8 C 1 py Ryd( 3p) 0.00311 0.49655 9 C 1 pz Val( 2p) 0.94838 -0.27519 10 C 1 pz Ryd( 3p) 0.00319 0.44005 11 C 1 dxy Ryd( 3d) 0.00048 2.00774 12 C 1 dxz Ryd( 3d) 0.00056 1.96850 13 C 1 dyz Ryd( 3d) 0.00095 2.08274 14 C 1 dx2y2 Ryd( 3d) 0.00089 2.29249 15 C 1 dz2 Ryd( 3d) 0.00089 2.15224 16 H 2 S Val( 1S) 0.72993 -0.09192 17 H 2 S Ryd( 2S) 0.00050 0.47455 18 H 2 px Ryd( 2p) 0.00039 2.83259 19 H 2 py Ryd( 2p) 0.00006 2.15265 20 H 2 pz Ryd( 2p) 0.00005 2.11734 21 H 3 S Val( 1S) 0.72994 -0.09193 22 H 3 S Ryd( 2S) 0.00050 0.47457 23 H 3 px Ryd( 2p) 0.00008 2.23133 24 H 3 py Ryd( 2p) 0.00037 2.75390 25 H 3 pz Ryd( 2p) 0.00005 2.11733 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) 0.00008 2.23135 29 H 4 py Ryd( 2p) 0.00010 2.29241 30 H 4 pz Ryd( 2p) 0.00032 2.57880 31 C 5 S Cor( 1S) 1.99947 -10.29165 32 C 5 S Val( 2S) 1.11517 -0.47637 33 C 5 S Ryd( 3S) 0.00132 1.10844 34 C 5 S Ryd( 4S) 0.00001 4.13162 35 C 5 px Val( 2p) 1.23122 -0.29713 36 C 5 px Ryd( 3p) 0.00309 0.51068 37 C 5 py Val( 2p) 0.83531 -0.26642 38 C 5 py Ryd( 3p) 0.00324 0.41181 39 C 5 pz Val( 2p) 1.28776 -0.30151 40 C 5 pz Ryd( 3p) 0.00307 0.52478 41 C 5 dxy Ryd( 3d) 0.00060 1.94887 42 C 5 dxz Ryd( 3d) 0.00044 2.02740 43 C 5 dyz Ryd( 3d) 0.00067 2.16003 44 C 5 dx2y2 Ryd( 3d) 0.00115 2.19497 45 C 5 dz2 Ryd( 3d) 0.00091 2.17248 46 H 6 S Val( 1S) 0.72994 -0.09192 47 H 6 S Ryd( 2S) 0.00050 0.47456 48 H 6 px Ryd( 2p) 0.00008 2.23135 49 H 6 py Ryd( 2p) 0.00016 2.26065 50 H 6 pz Ryd( 2p) 0.00026 2.61057 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) 0.00008 2.23135 54 H 7 py Ryd( 2p) 0.00016 2.26051 55 H 7 pz Ryd( 2p) 0.00026 2.61072 56 H 8 S Val( 1S) 0.72993 -0.09192 57 H 8 S Ryd( 2S) 0.00050 0.47455 58 H 8 px Ryd( 2p) 0.00039 2.83258 59 H 8 py Ryd( 2p) 0.00005 2.09968 60 H 8 pz Ryd( 2p) 0.00006 2.17031 61 C 9 S Cor( 1S) 1.99947 -10.29165 62 C 9 S Val( 2S) 1.11517 -0.47638 63 C 9 S Ryd( 3S) 0.00132 1.10846 64 C 9 S Ryd( 4S) 0.00001 4.13161 65 C 9 px Val( 2p) 0.77877 -0.26204 66 C 9 px Ryd( 3p) 0.00326 0.39770 67 C 9 py Val( 2p) 1.28776 -0.30152 68 C 9 py Ryd( 3p) 0.00307 0.52479 69 C 9 pz Val( 2p) 1.28776 -0.30152 70 C 9 pz Ryd( 3p) 0.00307 0.52481 71 C 9 dxy Ryd( 3d) 0.00041 2.00041 72 C 9 dxz Ryd( 3d) 0.00041 2.00044 73 C 9 dyz Ryd( 3d) 0.00070 2.18696 74 C 9 dx2y2 Ryd( 3d) 0.00134 2.14343 75 C 9 dz2 Ryd( 3d) 0.00091 2.17247 76 H 10 S Val( 1S) 0.72994 -0.09192 77 H 10 S Ryd( 2S) 0.00050 0.47456 78 H 10 px Ryd( 2p) 0.00012 2.17484 79 H 10 py Ryd( 2p) 0.00033 2.75744 80 H 10 pz Ryd( 2p) 0.00006 2.17031 81 H 11 S Val( 1S) 0.72993 -0.09192 82 H 11 S Ryd( 2S) 0.00050 0.47456 83 H 11 px Ryd( 2p) 0.00012 2.17485 84 H 11 py Ryd( 2p) 0.00012 2.31700 85 H 11 pz Ryd( 2p) 0.00026 2.61071 86 H 12 S Val( 1S) 0.72993 -0.09192 87 H 12 S Ryd( 2S) 0.00050 0.47456 88 H 12 px Ryd( 2p) 0.00012 2.17486 89 H 12 py Ryd( 2p) 0.00012 2.31714 90 H 12 pz Ryd( 2p) 0.00026 2.61056 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 1.10845 94 C 13 S Ryd( 4S) 0.00001 4.13161 95 C 13 px Val( 2p) 1.23121 -0.29713 96 C 13 px Ryd( 3p) 0.00309 0.51068 97 C 13 py Val( 2p) 1.17459 -0.29274 98 C 13 py Ryd( 3p) 0.00311 0.49652 99 C 13 pz Val( 2p) 0.94849 -0.27520 100 C 13 pz Ryd( 3p) 0.00319 0.44007 101 C 13 dxy Ryd( 3d) 0.00048 2.00773 102 C 13 dxz Ryd( 3d) 0.00056 1.96852 103 C 13 dyz Ryd( 3d) 0.00095 2.08270 104 C 13 dx2y2 Ryd( 3d) 0.00089 2.29248 105 C 13 dz2 Ryd( 3d) 0.00089 2.15230 106 H 14 S Val( 1S) 0.72994 -0.09193 107 H 14 S Ryd( 2S) 0.00050 0.47457 108 H 14 px Ryd( 2p) 0.00008 2.23133 109 H 14 py Ryd( 2p) 0.00037 2.75389 110 H 14 pz Ryd( 2p) 0.00005 2.11734 111 H 15 S Val( 1S) 0.72993 -0.09192 112 H 15 S Ryd( 2S) 0.00050 0.47455 113 H 15 px Ryd( 2p) 0.00039 2.83259 114 H 15 py Ryd( 2p) 0.00006 2.15264 115 H 15 pz Ryd( 2p) 0.00005 2.11735 116 H 16 S Val( 1S) 0.72994 -0.09192 117 H 16 S Ryd( 2S) 0.00050 0.47456 118 H 16 px Ryd( 2p) 0.00008 2.23134 119 H 16 py Ryd( 2p) 0.00010 2.29226 120 H 16 pz Ryd( 2p) 0.00032 2.57896 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 1.57284 124 N 17 S Ryd( 4S) 0.00000 3.84416 125 N 17 px Val( 2p) 1.34529 -0.49708 126 N 17 px Ryd( 3p) 0.00024 0.77524 127 N 17 py Val( 2p) 1.34529 -0.49708 128 N 17 py Ryd( 3p) 0.00024 0.77526 129 N 17 pz Val( 2p) 1.34529 -0.49708 130 N 17 pz Ryd( 3p) 0.00024 0.77525 131 N 17 dxy Ryd( 3d) 0.00082 1.85563 132 N 17 dxz Ryd( 3d) 0.00082 1.85563 133 N 17 dyz Ryd( 3d) 0.00094 1.99852 134 N 17 dx2y2 Ryd( 3d) 0.00103 2.10565 135 N 17 dz2 Ryd( 3d) 0.00097 2.03421 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 0.72993 0.00100 0.73094 H 3 0.26906 0.00000 0.72994 0.00100 0.73094 H 4 0.26906 0.00000 0.72994 0.00100 0.73094 C 5 -0.48341 1.99947 4.46945 0.01450 6.48341 H 6 0.26906 0.00000 0.72994 0.00100 0.73094 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26906 0.00000 0.72993 0.00100 0.73094 C 9 -0.48342 1.99947 4.46946 0.01450 6.48342 H 10 0.26906 0.00000 0.72994 0.00100 0.73094 H 11 0.26906 0.00000 0.72993 0.00100 0.73094 H 12 0.26906 0.00000 0.72993 0.00100 0.73094 C 13 -0.48342 1.99947 4.46946 0.01450 6.48342 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 5.28966 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 0.8567 -0.0063 -0.0126 0.0128 -0.0218 0.0222 -0.0025 -0.0044 -0.0001 0.0193 -0.0112 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0227 -0.0018 -0.0032 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 -0.2974 0.0142 0.8035 -0.0016 -0.0217 0.0222 -0.0141 0.0013 -0.0042 -0.0134 -0.0112 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 -0.0221 -0.0032 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 -0.2975 0.0142 -0.4207 0.0200 0.6849 0.0097 0.0082 -0.0115 -0.0163 -0.0029 0.0070 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 0.0083 -0.0207 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 -0.2961 -0.0126 -0.4187 -0.0178 -0.7254 -0.0308 0.0110 0.0191 0.0271 -0.0039 0.0203 ( 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 0.2886 0.0000 0.4081 -0.0001 0.7070 -0.0001 0.0048 0.0084 0.0119 -0.0017 0.0089 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 -0.2975 0.0142 -0.3830 -0.0184 0.7067 -0.0125 0.0059 -0.0129 -0.0122 0.0007 0.0132 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 0.0138 -0.0175 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 -0.2974 0.0142 -0.3828 -0.0184 -0.7068 0.0125 0.0059 0.0129 0.0121 0.0007 0.0133 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 0.0138 0.0175 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 0.8567 -0.0063 0.0251 -0.0257 0.0000 0.0000 0.0050 0.0000 0.0000 0.0194 -0.0110 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0227 0.0037 0.0000 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 0.2961 0.0126 -0.8376 -0.0356 -0.0001 0.0000 0.0221 0.0000 0.0000 0.0273 0.0203 ( 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 -0.2886 0.0000 0.8163 -0.0001 0.0001 0.0000 0.0097 0.0000 0.0000 0.0120 0.0089 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 -0.2618 -0.0221 0.8161 -0.0144 0.0001 0.0000 -0.0083 0.0000 0.0000 -0.0183 -0.0110 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0110 -0.0202 0.0000 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 -0.2619 -0.0221 -0.4079 0.0072 -0.7068 0.0125 0.0041 0.0072 0.0162 -0.0042 0.0133 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0110 0.0101 0.0175 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 -0.2619 -0.0221 -0.4081 0.0072 0.7067 -0.0125 0.0041 -0.0072 -0.0162 -0.0043 0.0132 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0110 0.0101 -0.0175 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 -0.8884 -0.0377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0352 0.0203 ( 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 0.8658 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0154 0.0089 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 -0.2974 0.0142 0.8035 -0.0016 0.0219 -0.0222 -0.0141 -0.0013 0.0042 -0.0134 -0.0112 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 -0.0221 0.0032 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 0.8567 -0.0063 -0.0126 0.0128 0.0218 -0.0222 -0.0025 0.0044 0.0001 0.0193 -0.0112 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0227 -0.0018 0.0032 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 -0.2975 0.0142 -0.4205 0.0200 -0.6850 -0.0097 0.0082 0.0115 0.0163 -0.0029 0.0070 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 0.0083 0.0207 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 0.2961 0.0126 0.4189 0.0178 -0.7253 -0.0308 -0.0111 0.0191 0.0271 0.0039 -0.0203 ( 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 -0.2886 0.0000 -0.4083 0.0001 0.7069 -0.0001 -0.0049 0.0084 0.0119 0.0017 -0.0089 17. (1.99946) 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 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 -0.0003 0.0000 0.0000 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 -0.0003 0.0000 0.0000 0.0000 0.0000 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 -0.0002 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 0.0181 0.7842 -0.0123 -0.5345 -0.0003 -0.0116 -0.0833 -0.1615 0.1105 -0.2314 0.0057 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0099 0.4310 0.0148 0.6442 -0.0126 -0.5477 -0.0633 -0.0786 -0.1184 0.0279 0.2717 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 -0.0146 0.2024 -0.0206 0.2863 -0.0357 0.4960 0.0358 0.0620 0.0877 -0.0126 0.0658 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 0.0113 -0.2589 0.0159 -0.3661 0.0276 -0.6344 0.0443 0.0768 0.1086 -0.0157 0.0815 26. (0.00001) RY*( 5) C 1 s( 0.42%)p 2.79( 1.18%)d99.99( 98.39%) 27. (0.00001) RY*( 6) C 1 s( 1.20%)p 2.90( 3.47%)d79.64( 95.34%) 28. (0.00001) RY*( 7) C 1 s( 2.39%)p 1.30( 3.10%)d39.52( 94.51%) 29. (0.00001) RY*( 8) C 1 s( 0.05%)p99.99( 5.24%)d99.99( 94.72%) 30. (0.00001) RY*( 9) C 1 s( 1.58%)p 4.56( 7.21%)d57.72( 91.21%) 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 0.0456 0.0037 0.0065 33. (0.00005) 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 -0.0117 0.0442 0.0064 37. (0.00005) 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 -0.0117 -0.0165 0.0415 41. (0.00005) 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 0.0000 0.0000 0.0206 0.8948 0.0073 0.3163 0.0000 0.0000 0.2071 0.0000 0.0000 -0.2239 0.0761 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0219 0.9491 0.0000 -0.0177 0.3138 0.0000 0.0001 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 0.0071 -0.0146 0.2025 0.0413 -0.5727 0.0000 -0.0001 -0.0716 0.0000 0.0000 -0.0886 -0.0658 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 0.0113 -0.2589 -0.0319 0.7324 0.0000 0.0001 -0.0887 0.0000 0.0000 -0.1098 -0.0815 48. (0.00002) RY*( 5) C 5 s( 1.69%)p 2.70( 4.55%)d55.56( 93.76%) 49. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 50. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 51. (0.00001) RY*( 8) C 5 s( 2.61%)p 1.95( 5.07%)d35.44( 92.32%) 52. (0.00001) RY*( 9) C 5 s( 1.35%)p 0.46( 0.62%)d72.70( 98.03%) 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 -0.0117 -0.0277 0.0351 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 -0.0117 -0.0277 -0.0351 59. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) 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 0.0456 -0.0074 0.0000 63. (0.00006) 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 0.0000 0.0000 0.0219 0.9491 0.0000 0.0000 0.3018 0.0000 0.0000 0.0440 0.0761 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0219 0.9491 0.0000 0.3018 0.0879 0.0000 0.0000 68. (0.00145) RY*( 3) C 9 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 0.0438 -0.6074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1139 -0.0658 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 -0.0338 0.7769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1411 -0.0815 70. (0.00001) RY*( 5) C 9 s( 0.00%)p 1.00( 9.19%)d 9.88( 90.81%) 71. (0.00001) RY*( 6) C 9 s( 0.00%)p 1.00( 9.19%)d 9.88( 90.81%) 72. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 73. (0.00002) RY*( 8) C 9 s( 4.28%)p 0.10( 0.41%)d22.24( 95.30%) 74. (0.00001) RY*( 9) C 9 s( 1.36%)p 0.48( 0.65%)d72.30( 98.00%) 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 -0.0222 0.0405 0.0000 77. (0.00006) 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 -0.0222 -0.0202 -0.0351 81. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00006) 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 -0.0222 -0.0202 0.0351 85. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00006) 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 0.0000 0.0000 0.0181 0.7843 -0.0123 -0.5343 0.0003 0.0116 -0.0834 0.1615 -0.1104 -0.2314 0.0058 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0099 0.4308 0.0148 0.6442 0.0126 0.5479 -0.0633 0.0786 0.1183 0.0280 0.2718 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 0.0071 -0.0146 0.2024 -0.0206 0.2864 0.0357 -0.4959 0.0358 -0.0620 -0.0877 -0.0127 0.0657 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 0.0113 -0.2590 0.0159 -0.3663 -0.0276 0.6343 0.0443 -0.0768 -0.1086 -0.0157 0.0814 92. (0.00001) RY*( 5) C 13 s( 0.42%)p 2.79( 1.18%)d99.99( 98.39%) 93. (0.00001) RY*( 6) C 13 s( 1.20%)p 2.90( 3.46%)d79.66( 95.34%) 94. (0.00001) RY*( 7) C 13 s( 2.39%)p 1.29( 3.09%)d39.50( 94.51%) 95. (0.00001) RY*( 8) C 13 s( 0.05%)p99.99( 5.24%)d99.99( 94.71%) 96. (0.00001) RY*( 9) C 13 s( 1.58%)p 4.57( 7.21%)d57.79( 91.21%) 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 -0.0117 0.0442 -0.0064 99. (0.00005) 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 0.0456 0.0037 -0.0064 103. (0.00005) 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 -0.0117 -0.0165 -0.0415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8165 0.0001 0.0002 -0.2887 -0.5000 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.8164 -0.5774 -0.0001 -0.0001 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 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 0.0008 0.0001 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.75%)d16.38( 94.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0200 -0.2391 -0.0002 0.5606 0.7926 0.0001 0.0001 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.76%)d16.37( 94.24%) 0.0000 0.0000 0.0009 0.0000 -0.0163 -0.1953 0.0116 0.1380 0.0000 0.0000 -0.3237 -0.0001 0.0001 -0.9152 -0.0001 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.76%)d16.37( 94.24%) 0.0000 0.0000 0.0001 0.0000 0.0116 0.1381 0.0163 0.1951 0.0000 0.0001 -0.4576 -0.0001 0.0001 0.1619 -0.8407 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.1381 0.1951 0.0000 0.0001 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0001 0.0000 -0.0048 0.9710 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2070 0.1197 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0048 0.9710 0.0000 0.0000 0.1380 0.0000 -0.0001 0.0976 0.1689 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 -0.8567 0.0063 0.0126 -0.0128 0.0218 -0.0222 0.0025 0.0044 0.0001 -0.0193 0.0112 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0227 0.0018 0.0032 121. (0.00459) 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 0.2974 -0.0142 -0.8035 0.0016 0.0217 -0.0222 0.0141 -0.0013 0.0042 0.0134 0.0112 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 0.0221 0.0032 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 0.2975 -0.0142 0.4207 -0.0200 -0.6849 -0.0097 -0.0082 0.0115 0.0163 0.0029 -0.0070 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 -0.0083 0.0207 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 -0.2961 -0.0126 -0.4187 -0.0178 -0.7254 -0.0308 0.0110 0.0191 0.0271 -0.0039 0.0203 ( 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 0.2886 0.0000 0.4081 -0.0001 0.7070 -0.0001 0.0048 0.0084 0.0119 -0.0017 0.0089 124. (0.00459) 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 0.2975 -0.0142 0.3830 0.0184 -0.7067 0.0125 -0.0059 0.0129 0.0122 -0.0007 -0.0132 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 -0.0138 0.0175 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 0.2974 -0.0142 0.3828 0.0184 0.7068 -0.0125 -0.0059 -0.0129 -0.0121 -0.0007 -0.0133 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 -0.0138 -0.0175 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 -0.8567 0.0063 -0.0251 0.0257 0.0000 0.0000 -0.0050 0.0000 0.0000 -0.0194 0.0110 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0227 -0.0037 0.0000 127. (0.01803) 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 0.2961 0.0126 -0.8376 -0.0356 -0.0001 0.0000 0.0221 0.0000 0.0000 0.0273 0.0203 ( 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 -0.2886 0.0000 0.8163 -0.0001 0.0001 0.0000 0.0097 0.0000 0.0000 0.0120 0.0089 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 0.2618 0.0221 -0.8161 0.0144 -0.0001 0.0000 0.0083 0.0000 0.0000 0.0183 0.0110 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0110 0.0202 0.0000 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 0.2619 0.0221 0.4079 -0.0072 0.7068 -0.0125 -0.0041 -0.0072 -0.0162 0.0042 -0.0133 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0110 -0.0101 -0.0175 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 0.2619 0.0221 0.4081 -0.0072 -0.7067 0.0125 -0.0041 0.0072 0.0162 0.0043 -0.0132 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0110 -0.0101 0.0175 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 -0.8884 -0.0377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0352 0.0203 ( 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 0.8658 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0154 0.0089 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 0.2974 -0.0142 -0.8035 0.0016 -0.0219 0.0222 0.0141 0.0013 -0.0042 0.0134 0.0112 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 0.0221 -0.0032 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 -0.8567 0.0063 0.0126 -0.0128 -0.0218 0.0222 0.0025 -0.0044 -0.0001 -0.0193 0.0112 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0227 0.0018 -0.0032 134. (0.00459) 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 0.2975 -0.0142 0.4205 -0.0200 0.6850 0.0097 -0.0082 -0.0115 -0.0163 0.0029 -0.0070 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 -0.0083 -0.0207 135. (0.01803) 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 0.2961 0.0126 0.4189 0.0178 -0.7253 -0.0308 -0.0111 0.0191 0.0271 0.0039 -0.0203 ( 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 -0.2886 0.0000 -0.4083 0.0001 0.7069 -0.0001 -0.0049 0.0084 0.0119 0.0017 -0.0089 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 / 45. RY*( 2) C 5 0.96 1.60 0.035 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 0.96 1.60 0.035 4. BD ( 1) C 1 - N 17 / 89. RY*( 2) C 13 1.28 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 /134. BD*( 1) C 13 - H 16 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 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 1.28 1.60 0.041 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 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 /132. BD*( 1) C 13 - H 14 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 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 1.28 1.60 0.041 12. BD ( 1) C 9 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.036 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 /133. BD*( 1) C 13 - H 15 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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 / 45. RY*( 2) C 5 0.96 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 0.96 1.60 0.035 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 /116. RY*( 7) N 17 0.59 11.08 0.072 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 0.79 11.08 0.083 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 19. CR ( 1) C 9 /117. RY*( 8) N 17 0.89 11.08 0.088 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 0.59 11.08 0.072 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 -0.90689 89(v),129(v),125(v),134(v) 45(v),67(v),127(g),131(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 -0.90689 66(v),121(v),128(v),132(v) 22(v),88(v),123(g),131(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 -0.90688 44(v),120(v),126(v),133(v) 88(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 131(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71141 123(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90689 23(v),122(v),130(v),124(v) 45(v),67(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29151 116(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 -10.29151 117(v),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 0.69105 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 0.83230 26. RY*( 5) C 1 0.00001 1.99797 27. RY*( 6) C 1 0.00001 1.93100 28. RY*( 7) C 1 0.00001 2.03084 29. RY*( 8) C 1 0.00001 2.16799 30. RY*( 9) C 1 0.00001 2.01764 31. RY*( 10) C 1 0.00000 3.88478 32. RY*( 1) H 2 0.00050 0.46983 33. RY*( 2) H 2 0.00005 2.16758 34. RY*( 3) H 2 0.00005 2.16256 35. RY*( 4) H 2 0.00000 2.77212 36. RY*( 1) H 3 0.00050 0.46985 37. RY*( 2) H 3 0.00005 2.16758 38. RY*( 3) H 3 0.00005 2.16255 39. RY*( 4) H 3 0.00000 2.77210 40. RY*( 1) H 4 0.00050 0.46984 41. RY*( 2) H 4 0.00005 2.16663 42. RY*( 3) H 4 0.00005 2.16351 43. RY*( 4) H 4 0.00000 2.77211 44. RY*( 1) C 5 0.00304 0.69106 45. RY*( 2) C 5 0.00304 0.69103 46. RY*( 3) C 5 0.00145 0.91446 47. RY*( 4) C 5 0.00027 0.83232 48. RY*( 5) C 5 0.00002 1.89942 49. RY*( 6) C 5 0.00001 2.02937 50. RY*( 7) C 5 0.00001 1.98712 51. RY*( 8) C 5 0.00001 2.09344 52. RY*( 9) C 5 0.00001 2.13614 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 2.16705 56. RY*( 3) H 6 0.00005 2.16309 57. RY*( 4) H 6 0.00000 2.77212 58. RY*( 1) H 7 0.00050 0.46984 59. RY*( 2) H 7 0.00005 2.16705 60. RY*( 3) H 7 0.00005 2.16309 61. RY*( 4) H 7 0.00000 2.77212 62. RY*( 1) H 8 0.00050 0.46984 63. RY*( 2) H 8 0.00006 2.17031 64. RY*( 3) H 8 0.00005 2.15984 65. RY*( 4) H 8 0.00000 2.77211 66. RY*( 1) C 9 0.00304 0.69105 67. RY*( 2) C 9 0.00304 0.69107 68. RY*( 3) C 9 0.00145 0.91452 69. RY*( 4) C 9 0.00027 0.83226 70. RY*( 5) C 9 0.00001 1.87122 71. RY*( 6) C 9 0.00001 1.87124 72. RY*( 7) C 9 0.00001 2.14520 73. RY*( 8) C 9 0.00002 2.12038 74. RY*( 9) C 9 0.00001 2.13736 75. RY*( 10) C 9 0.00000 3.88481 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00006 2.17031 78. RY*( 3) H 10 0.00005 2.15984 79. RY*( 4) H 10 0.00000 2.77213 80. RY*( 1) H 11 0.00050 0.46984 81. RY*( 2) H 11 0.00005 2.16097 82. RY*( 3) H 11 0.00006 2.16917 83. RY*( 4) H 11 0.00000 2.77210 84. RY*( 1) H 12 0.00050 0.46984 85. RY*( 2) H 12 0.00005 2.16098 86. RY*( 3) H 12 0.00006 2.16917 87. RY*( 4) H 12 0.00000 2.77210 88. RY*( 1) C 13 0.00304 0.69105 89. RY*( 2) C 13 0.00304 0.69105 90. RY*( 3) C 13 0.00145 0.91448 91. RY*( 4) C 13 0.00027 0.83230 92. RY*( 5) C 13 0.00001 1.99794 93. RY*( 6) C 13 0.00001 1.93104 94. RY*( 7) C 13 0.00001 2.03088 95. RY*( 8) C 13 0.00001 2.16795 96. RY*( 9) C 13 0.00001 2.01763 97. RY*( 10) C 13 0.00000 3.88478 98. RY*( 1) H 14 0.00050 0.46985 99. RY*( 2) H 14 0.00005 2.16758 100. RY*( 3) H 14 0.00005 2.16255 101. RY*( 4) H 14 0.00000 2.77210 102. RY*( 1) H 15 0.00050 0.46983 103. RY*( 2) H 15 0.00005 2.16758 104. RY*( 3) H 15 0.00005 2.16257 105. RY*( 4) H 15 0.00000 2.77212 106. RY*( 1) H 16 0.00050 0.46984 107. RY*( 2) H 16 0.00005 2.16663 108. RY*( 3) H 16 0.00005 2.16351 109. RY*( 4) H 16 0.00000 2.77211 110. RY*( 1) N 17 0.00070 1.71279 111. RY*( 2) N 17 0.00070 1.71279 112. RY*( 3) N 17 0.00062 1.57254 113. RY*( 4) N 17 0.00058 2.12433 114. RY*( 5) N 17 0.00058 2.12431 115. RY*( 6) N 17 0.00058 2.12432 116. RY*( 7) N 17 0.00022 0.79000 117. RY*( 8) N 17 0.00022 0.79005 118. RY*( 9) N 17 0.00022 0.78998 119. RY*( 10) N 17 0.00000 3.84417 120. BD*( 1) C 1 - H 2 0.00459 0.27783 121. BD*( 1) C 1 - H 3 0.00459 0.27782 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 0.00459 0.27783 125. BD*( 1) C 5 - H 7 0.00459 0.27783 126. BD*( 1) C 5 - H 8 0.00459 0.27783 127. BD*( 1) C 5 - N 17 0.01803 0.06157 128. BD*( 1) C 9 - H 10 0.00459 0.27783 129. BD*( 1) C 9 - H 11 0.00459 0.27782 130. BD*( 1) C 9 - H 12 0.00459 0.27782 131. BD*( 1) C 9 - N 17 0.01803 0.06155 132. BD*( 1) C 13 - H 14 0.00459 0.27782 133. BD*( 1) C 13 - H 15 0.00459 0.27783 134. BD*( 1) C 13 - H 16 0.00459 0.27782 135. BD*( 1) C 13 - N 17 0.01803 0.06156 ------------------------------- 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 1\1\GINC-CX1-29-15-4\SP\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\15-D ec-2014\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integra l=grid=ultrafine scf=conver=9 nosymm\\NMe4+ ENERGY\\1,1\C,0,0.50313684 ,0.9244935,1.23253953\H,0,1.59324311,0.91896662,1.22302435\H,0,0.13456 107,1.95042116,1.22305813\H,0,0.13450982,0.40315782,2.11615927\C,0,0.5 0313423,-1.21000833,-0.00018739\H,0,0.13452182,-1.71477375,0.89300006\ H,0,0.13453176,-1.71453559,-0.89351351\H,0,1.5932435,-1.19900796,-0.00 017983\C,0,-1.50940174,0.21312265,-0.00001509\H,0,-1.86231645,1.244575 39,0.00012583\H,0,-1.86237057,-0.30245788,-0.89335442\H,0,-1.86238854, -0.30270816,0.89317265\C,0,0.50316127,0.92482699,-1.23233713\H,0,0.134 57859,1.95074968,-1.22258953\H,0,1.59326736,0.91930448,-1.22279773\H,0 ,0.13455839,0.40372562,-2.11610513\N,0,0.00003026,0.21309575,-0.000000 04\\Version=ES64L-G09RevD.01\HF=-214.1812732\RMSD=7.511e-10\Dipole=-0. 0000106,0.0000086,0.\Quadrupole=-0.0540338,0.108071,-0.0540372,0.00001 05,0.0000003,0.\PG=C01 [X(C4H12N1)]\\@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 2 minutes 9.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Mon Dec 15 14:45:13 2014.