Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86695/Gau-17127.inp" -scrdir="/home/scan-user-1/run/86695/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17128. 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 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6367747.cx1b/rwf ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------ N(CH3)3(CH2CN) nbo ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.65311 -1.3704 -0.01409 C -0.14628 -0.64825 1.23154 H -0.50671 -1.19777 2.10559 H 0.94653 -0.68686 1.21861 C -0.1291 -2.7878 0.02304 H -0.49912 -3.28099 0.92237 H -0.48807 -3.31192 -0.86238 H 0.96099 -2.76412 0.02512 C -0.14628 -0.67696 -1.26078 H -0.50978 -1.22625 -2.12894 H -0.5229 0.34546 -1.27674 H 0.94408 -0.67805 -1.2463 C -2.16679 -1.39107 -0.02327 H -2.53543 -0.36584 -0.04149 H -2.49592 -1.92613 -0.91373 H -2.5175 -1.90356 0.87309 C -0.60548 0.73679 1.27731 N -0.98135 1.83367 1.29355 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.653114 -1.370403 -0.014089 2 6 0 -0.146278 -0.648247 1.231539 3 1 0 -0.506711 -1.197772 2.105589 4 1 0 0.946530 -0.686857 1.218609 5 6 0 -0.129103 -2.787800 0.023037 6 1 0 -0.499117 -3.280993 0.922372 7 1 0 -0.488066 -3.311922 -0.862375 8 1 0 0.960986 -2.764120 0.025117 9 6 0 -0.146281 -0.676963 -1.260776 10 1 0 -0.509775 -1.226251 -2.128940 11 1 0 -0.522903 0.345455 -1.276740 12 1 0 0.944082 -0.678047 -1.246297 13 6 0 -2.166791 -1.391067 -0.023267 14 1 0 -2.535425 -0.365839 -0.041487 15 1 0 -2.495917 -1.926126 -0.913731 16 1 0 -2.517497 -1.903561 0.873089 17 6 0 -0.605482 0.736791 1.277306 18 7 0 -0.981353 1.833674 1.293549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526428 0.000000 3 H 2.131729 1.093551 0.000000 4 H 2.132051 1.093566 1.777548 0.000000 5 C 1.511615 2.457328 2.647225 2.645816 0.000000 6 H 2.133314 2.674216 2.395803 2.984492 1.090391 7 H 2.125165 3.405357 3.644007 3.644108 1.089731 8 H 2.132910 2.675520 2.989305 2.395757 1.090348 9 C 1.513924 2.492480 3.425429 2.709554 2.470648 10 H 2.124599 3.429145 4.234626 3.690238 2.685954 11 H 2.134341 2.724106 3.717790 3.074357 3.414936 12 H 2.132775 2.707295 3.689181 2.464923 2.685888 13 C 1.513846 2.491745 2.706521 3.425045 2.470866 14 H 2.133775 2.721833 3.068832 3.716841 3.414739 15 H 2.124643 3.428697 3.688324 4.234749 2.687345 16 H 2.132432 2.706839 2.461799 3.687714 2.684938 17 C 2.471889 1.459895 2.106737 2.106884 3.771322 18 N 3.476171 2.619375 3.174013 3.174181 4.868116 6 7 8 9 10 6 H 0.000000 7 H 1.785049 0.000000 8 H 1.790007 1.785352 0.000000 9 C 3.416372 2.686736 2.689942 0.000000 10 H 3.678666 2.440222 3.027894 1.089749 0.000000 11 H 4.241201 3.680940 3.683234 1.089696 1.787925 12 H 3.682564 3.022539 2.443047 1.090460 1.786977 13 C 2.692061 2.685499 3.416227 2.474638 2.684534 14 H 3.684250 3.680345 4.240410 2.700273 3.033319 15 H 3.032186 2.440191 3.678838 2.683587 2.431320 16 H 2.444096 3.018925 3.682318 3.417687 3.674490 17 C 4.034833 4.580840 4.034622 2.941331 3.932583 18 N 5.150742 5.600759 5.149884 3.677665 4.615079 11 12 13 14 15 11 H 0.000000 12 H 1.789002 0.000000 13 C 2.699828 3.417855 0.000000 14 H 2.466178 3.695404 1.089640 0.000000 15 H 3.030617 3.674492 1.089742 1.787978 0.000000 16 H 3.695706 4.239836 1.090458 1.789234 1.787093 17 C 2.585172 3.281994 2.942270 2.584509 3.932622 18 N 3.005222 4.057938 3.679432 3.005881 4.615418 16 17 18 16 H 0.000000 17 C 3.284913 0.000000 18 N 4.062444 1.159610 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4767468 1.7565197 1.7396730 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9081142596 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393768180 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66833 -14.51516 -10.47141 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40308 -1.21469 -1.07877 -0.97240 Alpha occ. eigenvalues -- -0.94006 -0.93737 -0.83532 -0.74400 -0.72368 Alpha occ. eigenvalues -- -0.71780 -0.66920 -0.65224 -0.61723 -0.60854 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59176 -0.59114 -0.52555 Alpha occ. eigenvalues -- -0.50893 -0.50048 Alpha virt. eigenvalues -- -0.18184 -0.14119 -0.12382 -0.08297 -0.07807 Alpha virt. eigenvalues -- -0.07108 -0.06117 -0.04150 -0.03695 -0.03556 Alpha virt. eigenvalues -- -0.02096 -0.02023 -0.01674 0.00413 0.01290 Alpha virt. eigenvalues -- 0.02380 0.03359 0.03896 0.17187 0.27898 Alpha virt. eigenvalues -- 0.27956 0.28842 0.29387 0.34991 0.36061 Alpha virt. eigenvalues -- 0.39365 0.41891 0.44262 0.47142 0.49041 Alpha virt. eigenvalues -- 0.51998 0.52644 0.54752 0.57852 0.58816 Alpha virt. eigenvalues -- 0.60940 0.61922 0.63650 0.64202 0.66895 Alpha virt. eigenvalues -- 0.68193 0.68245 0.69547 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73280 0.74515 0.77624 0.77825 0.80148 Alpha virt. eigenvalues -- 0.81859 0.82383 0.99767 1.02745 1.09796 Alpha virt. eigenvalues -- 1.24666 1.25277 1.26098 1.26323 1.29062 Alpha virt. eigenvalues -- 1.30688 1.34488 1.37108 1.45173 1.52358 Alpha virt. eigenvalues -- 1.55024 1.60003 1.60937 1.61384 1.63382 Alpha virt. eigenvalues -- 1.65755 1.66713 1.68698 1.68961 1.76403 Alpha virt. eigenvalues -- 1.77184 1.81550 1.82005 1.82646 1.83825 Alpha virt. eigenvalues -- 1.86011 1.86806 1.89065 1.89088 1.90519 Alpha virt. eigenvalues -- 1.90876 1.92018 1.94650 1.97165 2.07530 Alpha virt. eigenvalues -- 2.10269 2.11240 2.16832 2.20418 2.21361 Alpha virt. eigenvalues -- 2.31449 2.38784 2.40794 2.43282 2.43649 Alpha virt. eigenvalues -- 2.45529 2.46548 2.47902 2.49427 2.53349 Alpha virt. eigenvalues -- 2.61613 2.65558 2.67037 2.67443 2.71163 Alpha virt. eigenvalues -- 2.71236 2.73167 2.76827 2.80022 2.94406 Alpha virt. eigenvalues -- 2.99815 3.03128 3.03357 3.14997 3.19416 Alpha virt. eigenvalues -- 3.20223 3.21970 3.22348 3.23271 3.29891 Alpha virt. eigenvalues -- 3.31085 3.90477 3.97322 4.09729 4.30697 Alpha virt. eigenvalues -- 4.32282 4.33552 4.54450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66833 -14.51516 -10.47141 -10.42987 -10.42456 1 1 N 1S 0.99273 0.00000 -0.00008 -0.00003 -0.00001 2 2S 0.03465 0.00002 0.00001 0.00025 0.00010 3 2PX 0.00004 0.00000 -0.00002 0.00002 -0.00004 4 2PY 0.00001 0.00001 0.00007 -0.00002 -0.00001 5 2PZ 0.00007 0.00001 0.00001 0.00001 0.00002 6 3S 0.00345 0.00001 0.00236 0.00069 0.00023 7 3PX -0.00010 0.00005 0.00066 0.00019 -0.00046 8 3PY 0.00002 -0.00003 0.00032 -0.00053 -0.00009 9 3PZ -0.00016 0.00006 0.00126 0.00000 0.00013 10 4XX -0.00834 0.00001 -0.00013 -0.00003 -0.00037 11 4YY -0.00834 0.00001 -0.00010 -0.00036 0.00006 12 4ZZ -0.00834 0.00001 -0.00031 0.00002 0.00016 13 4XY 0.00000 0.00001 -0.00007 0.00017 0.00004 14 4XZ 0.00000 -0.00001 -0.00012 -0.00002 -0.00007 15 4YZ 0.00000 0.00001 -0.00011 0.00002 -0.00010 16 2 C 1S -0.00002 0.00004 0.99318 0.00003 0.00001 17 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00017 18 2PX -0.00008 -0.00008 -0.00045 -0.00003 0.00018 19 2PY -0.00012 0.00024 0.00015 0.00013 0.00004 20 2PZ -0.00020 0.00000 -0.00064 0.00003 -0.00007 21 3S 0.00040 -0.00145 -0.02388 -0.00166 0.00072 22 3PX -0.00011 0.00011 0.00201 0.00090 -0.00172 23 3PY 0.00017 -0.00030 -0.00315 -0.00326 -0.00037 24 3PZ -0.00008 0.00002 0.00146 -0.00040 0.00066 25 4XX 0.00002 0.00011 -0.00853 -0.00007 0.00002 26 4YY 0.00007 0.00050 -0.00867 -0.00002 -0.00004 27 4ZZ 0.00017 0.00006 -0.00866 -0.00002 -0.00010 28 4XY 0.00004 -0.00017 0.00000 0.00003 0.00005 29 4XZ 0.00009 0.00000 -0.00008 0.00000 0.00006 30 4YZ 0.00012 0.00002 -0.00011 0.00007 0.00001 31 3 H 1S -0.00003 0.00004 0.00017 -0.00008 -0.00020 32 2S -0.00003 0.00008 0.00256 -0.00040 -0.00079 33 3PX 0.00002 0.00000 -0.00016 -0.00005 0.00008 34 3PY 0.00002 0.00000 -0.00004 0.00011 -0.00003 35 3PZ 0.00005 0.00000 0.00009 0.00004 0.00003 36 4 H 1S -0.00003 0.00004 0.00017 -0.00008 0.00016 37 2S -0.00003 0.00008 0.00255 -0.00040 0.00082 38 3PX 0.00003 0.00000 0.00015 0.00000 -0.00003 39 3PY 0.00002 0.00000 0.00007 0.00013 0.00003 40 3PZ 0.00005 0.00000 -0.00009 0.00001 -0.00004 41 5 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00033 42 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00014 43 2PX -0.00010 0.00000 -0.00001 -0.00029 0.00014 44 2PY 0.00026 0.00000 -0.00006 0.00088 0.00003 45 2PZ -0.00001 0.00000 -0.00005 0.00003 -0.00005 46 3S -0.00008 -0.00002 0.00035 -0.01613 0.00063 47 3PX 0.00003 0.00001 0.00029 0.00038 -0.00145 48 3PY -0.00001 -0.00001 -0.00008 -0.00154 -0.00024 49 3PZ 0.00004 0.00001 0.00042 -0.00026 0.00055 50 4XX 0.00004 0.00000 -0.00005 -0.00879 0.00006 51 4YY 0.00025 0.00000 -0.00004 -0.00894 -0.00009 52 4ZZ 0.00001 0.00000 0.00002 -0.00877 -0.00009 53 4XY -0.00010 0.00000 0.00003 0.00007 -0.00009 54 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 55 4YZ 0.00000 0.00001 0.00007 0.00000 0.00005 56 6 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00016 57 2S -0.00004 0.00000 -0.00039 0.00250 -0.00066 58 3PX 0.00001 0.00000 -0.00002 -0.00008 0.00007 59 3PY -0.00005 0.00000 -0.00003 -0.00001 -0.00001 60 3PZ 0.00001 0.00000 -0.00002 0.00017 0.00002 61 7 H 1S -0.00002 0.00000 0.00003 -0.00006 -0.00006 62 2S -0.00003 0.00001 0.00016 0.00227 -0.00017 63 3PX 0.00001 0.00000 -0.00002 -0.00009 0.00009 64 3PY -0.00006 0.00000 0.00002 -0.00002 0.00002 65 3PZ -0.00001 0.00000 -0.00002 -0.00017 -0.00004 66 8 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00012 67 2S -0.00004 0.00000 -0.00039 0.00250 0.00071 68 3PX 0.00003 0.00000 0.00001 0.00017 -0.00001 69 3PY -0.00004 0.00000 -0.00002 0.00008 0.00001 70 3PZ 0.00000 0.00000 -0.00004 0.00001 -0.00004 71 9 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.47567 72 2S -0.00003 -0.00002 -0.00046 -0.00045 -0.02424 73 2PX -0.00008 0.00000 -0.00008 -0.00005 0.00025 74 2PY -0.00012 0.00000 -0.00003 0.00014 0.00023 75 2PZ 0.00022 0.00000 -0.00014 -0.00003 -0.00037 76 3S -0.00024 0.00011 0.00170 0.00149 0.00884 77 3PX 0.00005 0.00000 0.00046 0.00051 -0.00145 78 3PY 0.00004 0.00002 0.00041 -0.00146 -0.00033 79 3PZ -0.00006 0.00005 0.00138 0.00028 0.00056 80 4XX 0.00004 -0.00001 -0.00015 -0.00014 0.00421 81 4YY 0.00007 -0.00001 -0.00018 -0.00002 0.00412 82 4ZZ 0.00019 -0.00001 0.00001 -0.00011 0.00417 83 4XY 0.00004 0.00000 0.00002 0.00000 0.00005 84 4XZ -0.00008 0.00000 0.00000 0.00001 -0.00009 85 4YZ -0.00012 0.00000 0.00002 -0.00009 -0.00004 86 10 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00010 87 2S -0.00003 0.00001 0.00063 -0.00039 -0.00159 88 3PX 0.00001 0.00000 0.00000 -0.00004 0.00011 89 3PY 0.00002 0.00000 0.00003 0.00008 0.00005 90 3PZ -0.00005 0.00000 0.00002 -0.00002 0.00003 91 11 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00009 92 2S -0.00001 -0.00004 -0.00035 0.00077 -0.00165 93 3PX 0.00001 0.00000 -0.00004 0.00001 0.00011 94 3PY 0.00003 0.00001 -0.00004 -0.00003 -0.00004 95 3PZ -0.00003 0.00000 -0.00011 -0.00001 -0.00003 96 12 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00008 97 2S -0.00005 -0.00001 -0.00043 -0.00049 -0.00067 98 3PX 0.00003 0.00000 -0.00001 -0.00001 -0.00010 99 3PY 0.00002 0.00000 -0.00003 0.00009 0.00002 100 3PZ -0.00004 0.00000 -0.00008 -0.00001 -0.00003 101 13 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.87171 102 2S -0.00002 -0.00002 -0.00047 -0.00045 0.04397 103 2PX 0.00026 0.00000 -0.00008 -0.00007 0.00084 104 2PY 0.00000 0.00000 -0.00003 0.00013 0.00000 105 2PZ 0.00000 0.00000 -0.00014 -0.00001 -0.00004 106 3S -0.00024 0.00011 0.00171 0.00150 -0.01449 107 3PX -0.00008 0.00003 0.00078 0.00075 -0.00137 108 3PY -0.00001 0.00003 0.00052 -0.00138 -0.00032 109 3PZ 0.00002 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0.00001 129 3PY -0.00001 0.00000 -0.00004 0.00008 -0.00008 130 3PZ 0.00001 0.00000 -0.00005 0.00002 0.00015 131 17 C 1S 0.00001 0.00004 0.00223 -0.00010 -0.00004 132 2S 0.00008 0.00017 -0.00025 -0.00022 -0.00002 133 2PX 0.00000 0.00025 -0.00010 -0.00004 0.00004 134 2PY 0.00000 -0.00073 0.00017 0.00002 0.00005 135 2PZ 0.00001 -0.00001 -0.00006 -0.00006 0.00000 136 3S -0.00029 -0.00193 0.00610 0.00155 -0.00012 137 3PX -0.00007 0.00075 0.00224 0.00131 0.00013 138 3PY 0.00039 -0.00224 -0.00714 -0.00338 0.00024 139 3PZ 0.00012 -0.00006 -0.00044 0.00019 -0.00015 140 4XX 0.00001 -0.00014 -0.00024 -0.00006 0.00005 141 4YY -0.00005 -0.00157 -0.00068 0.00001 -0.00006 142 4ZZ -0.00001 0.00005 -0.00019 -0.00007 -0.00005 143 4XY 0.00000 0.00064 0.00022 -0.00003 -0.00005 144 4XZ 0.00000 0.00001 -0.00002 -0.00001 0.00002 145 4YZ -0.00004 -0.00003 0.00002 0.00001 0.00004 146 18 N 1S 0.00000 0.99280 -0.00004 -0.00005 0.00001 147 2S 0.00001 0.03453 -0.00008 -0.00018 0.00002 148 2PX 0.00001 0.00077 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10 H -0.028160 0.003877 -0.000144 -0.000047 -0.002934 0.000032 11 H -0.027980 -0.006122 0.000102 -0.000253 0.003515 -0.000174 12 H -0.029736 -0.001286 0.000015 0.003106 -0.002735 0.000011 13 C 0.229777 -0.042379 -0.002920 0.003578 -0.043466 -0.002934 14 H -0.028024 -0.006134 -0.000260 0.000104 0.003518 0.000025 15 H -0.028159 0.003879 -0.000046 -0.000145 -0.002948 -0.000402 16 H -0.029764 -0.001318 0.003128 0.000015 -0.002720 0.003104 17 C -0.037550 0.258832 -0.029251 -0.029256 0.004183 0.000129 18 N -0.001096 -0.080156 -0.000374 -0.000375 -0.000043 0.000001 7 8 9 10 11 12 1 N -0.028029 -0.028763 0.229815 -0.028160 -0.027980 -0.029736 2 C 0.003613 -0.003110 -0.042317 0.003877 -0.006122 -0.001286 3 H -0.000019 -0.000467 0.003577 -0.000144 0.000102 0.000015 4 H -0.000017 0.003457 -0.002911 -0.000047 -0.000253 0.003106 5 C 0.391924 0.389377 -0.043509 -0.002934 0.003515 -0.002735 6 H -0.022261 -0.023086 0.003738 0.000032 -0.000174 0.000011 7 H 0.488224 -0.022228 -0.003019 0.002963 -0.000007 -0.000376 8 H -0.022228 0.495952 -0.002929 -0.000408 0.000026 0.003111 9 C -0.003019 -0.002929 4.953252 0.389935 0.387875 0.388596 10 H 0.002963 -0.000408 0.389935 0.490855 -0.020530 -0.022779 11 H -0.000007 0.000026 0.387875 -0.020530 0.469167 -0.021633 12 H -0.000376 0.003111 0.388596 -0.022779 -0.021633 0.497690 13 C -0.003003 0.003739 -0.044262 -0.003299 -0.002679 0.003663 14 H -0.000006 -0.000174 -0.002694 -0.000363 0.002666 0.000029 15 H 0.002966 0.000032 -0.003283 0.003281 -0.000366 0.000031 16 H -0.000382 0.000012 0.003665 0.000030 0.000029 -0.000188 17 C -0.000215 0.000123 -0.005707 0.000177 0.009678 -0.001209 18 N 0.000000 0.000001 -0.001586 0.000025 0.002229 -0.000020 13 14 15 16 17 18 1 N 0.229777 -0.028024 -0.028159 -0.029764 -0.037550 -0.001096 2 C -0.042379 -0.006134 0.003879 -0.001318 0.258832 -0.080156 3 H -0.002920 -0.000260 -0.000046 0.003128 -0.029251 -0.000374 4 H 0.003578 0.000104 -0.000145 0.000015 -0.029256 -0.000375 5 C -0.043466 0.003518 -0.002948 -0.002720 0.004183 -0.000043 6 H -0.002934 0.000025 -0.000402 0.003104 0.000129 0.000001 7 H -0.003003 -0.000006 0.002966 -0.000382 -0.000215 0.000000 8 H 0.003739 -0.000174 0.000032 0.000012 0.000123 0.000001 9 C -0.044262 -0.002694 -0.003283 0.003665 -0.005707 -0.001586 10 H -0.003299 -0.000363 0.003281 0.000030 0.000177 0.000025 11 H -0.002679 0.002666 -0.000366 0.000029 0.009678 0.002229 12 H 0.003663 0.000029 0.000031 -0.000188 -0.001209 -0.000020 13 C 4.953259 0.387888 0.389966 0.388597 -0.005750 -0.001584 14 H 0.387888 0.469216 -0.020520 -0.021625 0.009707 0.002228 15 H 0.389966 -0.020520 0.490762 -0.022770 0.000175 0.000025 16 H 0.388597 -0.021625 -0.022770 0.497756 -0.001197 -0.000019 17 C -0.005750 0.009707 0.000175 -0.001197 4.680658 0.792329 18 N -0.001584 0.002228 0.000025 -0.000019 0.792329 6.682898 Mulliken charges: 1 1 N -0.411047 2 C -0.088571 3 H 0.219514 4 H 0.219535 5 C -0.194453 6 H 0.185337 7 H 0.189872 8 H 0.185335 9 C -0.208237 10 H 0.187487 11 H 0.204457 12 H 0.183710 13 C -0.208191 14 H 0.204421 15 H 0.187523 16 H 0.183647 17 C 0.354145 18 N -0.394484 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411047 2 C 0.350478 5 C 0.366091 9 C 0.367417 13 C 0.367400 17 C 0.354145 18 N -0.394484 Electronic spatial extent (au): = 1017.7204 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3404 Y= -9.1614 Z= -0.2485 Tot= 9.4589 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.5355 YY= -29.4774 ZZ= -34.4683 XY= 6.7841 XZ= 1.3657 YZ= -2.8304 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0418 YY= 3.0164 ZZ= -1.9746 XY= 6.7841 XZ= 1.3657 YZ= -2.8304 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 71.2574 YYY= 40.4166 ZZZ= -35.3269 XYY= 23.7348 XXY= 15.7179 XXZ= -13.5263 XZZ= 26.2614 YZZ= 18.3013 YYZ= -17.2773 XYZ= 2.7159 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -275.8837 YYYY= -589.4305 ZZZZ= -271.2816 XXXY= -24.8622 XXXZ= 32.3829 YYYX= -19.1771 YYYZ= -64.3539 ZZZX= 31.0903 ZZZY= -58.1971 XXYY= -151.5907 XXZZ= -98.7694 YYZZ= -152.1750 XXYZ= -20.8842 YYXZ= 16.6609 ZZXY= -3.6574 N-N= 3.159081142596D+02 E-N=-1.330075086073D+03 KE= 3.033942835611D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668331 21.960814 2 O -14.515158 21.963301 3 O -10.471406 15.887317 4 O -10.429875 15.884226 5 O -10.424562 15.884698 6 O -10.424551 15.883047 7 O -10.403079 15.874281 8 O -1.214691 1.767757 9 O -1.078765 2.253439 10 O -0.972399 1.571567 11 O -0.940060 1.425641 12 O -0.937373 1.421711 13 O -0.835320 1.536460 14 O -0.744001 1.384164 15 O -0.723679 1.201421 16 O -0.717796 1.173960 17 O -0.669197 1.321232 18 O -0.652238 1.056717 19 O -0.617232 1.177059 20 O -0.608545 1.206070 21 O -0.600364 1.270098 22 O -0.593332 1.181521 23 O -0.591758 1.246172 24 O -0.591135 1.178930 25 O -0.525548 2.046986 26 O -0.508926 1.479368 27 O -0.500480 1.459185 28 V -0.181837 1.690772 29 V -0.141190 1.515174 30 V -0.123816 1.241479 31 V -0.082965 1.576059 32 V -0.078065 1.435552 33 V -0.071077 1.592143 34 V -0.061171 1.452843 35 V -0.041495 1.283661 36 V -0.036950 1.206165 37 V -0.035563 1.382678 38 V -0.020963 0.990293 39 V -0.020235 1.150294 40 V -0.016738 1.456665 41 V 0.004129 1.340242 42 V 0.012896 1.885092 43 V 0.023800 1.118503 44 V 0.033591 1.132059 45 V 0.038963 1.695308 46 V 0.171870 1.422143 47 V 0.278984 1.736886 48 V 0.279564 1.763245 49 V 0.288421 1.831465 50 V 0.293865 1.791452 51 V 0.349909 2.150302 52 V 0.360610 2.219878 53 V 0.393654 2.048095 54 V 0.418911 1.876381 55 V 0.442624 1.889590 56 V 0.471421 2.234093 57 V 0.490413 2.239771 58 V 0.519984 1.883257 59 V 0.526443 2.607464 60 V 0.547524 2.502433 61 V 0.578516 2.330008 62 V 0.588160 2.404118 63 V 0.609400 2.541918 64 V 0.619224 2.195599 65 V 0.636502 2.376286 66 V 0.642019 2.202294 67 V 0.668946 2.491413 68 V 0.681934 2.119573 69 V 0.682455 2.229535 70 V 0.695468 2.260412 71 V 0.714813 2.541040 72 V 0.726553 2.381285 73 V 0.732798 2.464570 74 V 0.745149 2.345059 75 V 0.776241 2.508354 76 V 0.778251 2.644815 77 V 0.801476 2.417140 78 V 0.818587 3.490991 79 V 0.823835 2.293271 80 V 0.997670 2.417565 81 V 1.027455 2.361908 82 V 1.097956 2.726119 83 V 1.246662 2.456943 84 V 1.252767 2.638959 85 V 1.260981 2.519830 86 V 1.263235 2.562708 87 V 1.290618 2.562861 88 V 1.306879 2.577435 89 V 1.344879 2.648072 90 V 1.371084 2.654163 91 V 1.451728 2.820259 92 V 1.523580 2.940774 93 V 1.550245 3.161959 94 V 1.600031 3.231959 95 V 1.609375 3.164377 96 V 1.613837 3.155197 97 V 1.633825 2.951383 98 V 1.657551 3.335396 99 V 1.667134 3.289422 100 V 1.686976 3.372818 101 V 1.689607 3.090636 102 V 1.764030 3.075215 103 V 1.771837 3.178141 104 V 1.815496 2.887010 105 V 1.820049 3.056555 106 V 1.826464 2.875703 107 V 1.838248 3.140976 108 V 1.860110 3.205304 109 V 1.868058 3.299725 110 V 1.890650 3.264180 111 V 1.890884 3.368921 112 V 1.905192 3.356281 113 V 1.908756 3.392138 114 V 1.920180 3.184852 115 V 1.946504 3.321919 116 V 1.971655 3.582456 117 V 2.075296 3.269799 118 V 2.102686 3.508301 119 V 2.112400 3.502408 120 V 2.168325 3.522382 121 V 2.204181 3.374370 122 V 2.213610 3.366048 123 V 2.314493 3.574091 124 V 2.387845 3.698952 125 V 2.407936 3.722970 126 V 2.432820 3.733206 127 V 2.436494 3.607837 128 V 2.455290 3.595442 129 V 2.465479 3.665178 130 V 2.479024 3.830411 131 V 2.494265 3.929966 132 V 2.533492 3.915027 133 V 2.616131 4.493439 134 V 2.655584 3.792826 135 V 2.670369 3.904523 136 V 2.674432 3.899441 137 V 2.711631 4.080706 138 V 2.712356 4.107148 139 V 2.731671 4.215060 140 V 2.768269 4.285419 141 V 2.800219 4.289687 142 V 2.944061 5.217640 143 V 2.998148 5.257607 144 V 3.031283 4.967010 145 V 3.033568 4.946439 146 V 3.149970 5.539316 147 V 3.194160 5.054483 148 V 3.202227 5.058117 149 V 3.219704 5.088115 150 V 3.223476 5.112004 151 V 3.232709 5.216076 152 V 3.298914 5.172131 153 V 3.310849 5.146234 154 V 3.904765 10.327350 155 V 3.973223 10.477810 156 V 4.097289 10.384705 157 V 4.306968 10.109504 158 V 4.322822 10.125537 159 V 4.335520 10.131186 160 V 4.544495 10.579218 Total kinetic energy from orbitals= 3.033942835611D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N(CH3)3(CH2CN) nbo Storage needed: 77950 in NPA, 103219 in NBO (1703934200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99950 -14.50010 2 N 1 S Val( 2S) 1.25953 -0.83728 3 N 1 S Ryd( 3S) 0.00071 1.53825 4 N 1 S Ryd( 4S) 0.00001 3.83142 5 N 1 px Val( 2p) 1.35164 -0.51525 6 N 1 px Ryd( 3p) 0.00042 0.81940 7 N 1 py Val( 2p) 1.34160 -0.51558 8 N 1 py Ryd( 3p) 0.00042 0.79356 9 N 1 pz Val( 2p) 1.33037 -0.51361 10 N 1 pz Ryd( 3p) 0.00032 0.77913 11 N 1 dxy Ryd( 3d) 0.00085 1.84465 12 N 1 dxz Ryd( 3d) 0.00083 1.83658 13 N 1 dyz Ryd( 3d) 0.00095 1.97157 14 N 1 dx2y2 Ryd( 3d) 0.00099 2.08210 15 N 1 dz2 Ryd( 3d) 0.00092 2.01346 16 C 2 S Cor( 1S) 1.99915 -10.34207 17 C 2 S Val( 2S) 1.05530 -0.47727 18 C 2 S Ryd( 3S) 0.00201 1.23111 19 C 2 S Ryd( 4S) 0.00004 4.18097 20 C 2 px Val( 2p) 1.24106 -0.34103 21 C 2 px Ryd( 3p) 0.00350 0.61713 22 C 2 py Val( 2p) 1.05664 -0.32193 23 C 2 py Ryd( 3p) 0.00333 0.49541 24 C 2 pz Val( 2p) 0.98954 -0.31908 25 C 2 pz Ryd( 3p) 0.00264 0.50834 26 C 2 dxy Ryd( 3d) 0.00062 1.93260 27 C 2 dxz Ryd( 3d) 0.00067 1.91371 28 C 2 dyz Ryd( 3d) 0.00106 2.05776 29 C 2 dx2y2 Ryd( 3d) 0.00103 2.25121 30 C 2 dz2 Ryd( 3d) 0.00100 2.09225 31 H 3 S Val( 1S) 0.68975 -0.10789 32 H 3 S Ryd( 2S) 0.00091 0.44785 33 H 3 px Ryd( 2p) 0.00008 2.25509 34 H 3 py Ryd( 2p) 0.00013 2.31981 35 H 3 pz Ryd( 2p) 0.00031 2.55587 36 H 4 S Val( 1S) 0.68972 -0.10785 37 H 4 S Ryd( 2S) 0.00091 0.44770 38 H 4 px Ryd( 2p) 0.00040 2.79475 39 H 4 py Ryd( 2p) 0.00007 2.18472 40 H 4 pz Ryd( 2p) 0.00005 2.15087 41 C 5 S Cor( 1S) 1.99946 -10.30720 42 C 5 S Val( 2S) 1.11685 -0.49285 43 C 5 S Ryd( 3S) 0.00127 1.11980 44 C 5 S Ryd( 4S) 0.00001 4.12124 45 C 5 px Val( 2p) 1.22771 -0.31224 46 C 5 px Ryd( 3p) 0.00311 0.49791 47 C 5 py Val( 2p) 0.83425 -0.28192 48 C 5 py Ryd( 3p) 0.00337 0.40785 49 C 5 pz Val( 2p) 1.29236 -0.31810 50 C 5 pz Ryd( 3p) 0.00319 0.51971 51 C 5 dxy Ryd( 3d) 0.00061 1.94326 52 C 5 dxz Ryd( 3d) 0.00044 2.01460 53 C 5 dyz Ryd( 3d) 0.00064 2.15434 54 C 5 dx2y2 Ryd( 3d) 0.00112 2.18779 55 C 5 dz2 Ryd( 3d) 0.00091 2.16085 56 H 6 S Val( 1S) 0.72825 -0.10603 57 H 6 S Ryd( 2S) 0.00051 0.46550 58 H 6 px Ryd( 2p) 0.00008 2.21771 59 H 6 py Ryd( 2p) 0.00017 2.23983 60 H 6 pz Ryd( 2p) 0.00026 2.60664 61 H 7 S Val( 1S) 0.72216 -0.10116 62 H 7 S Ryd( 2S) 0.00046 0.46221 63 H 7 px Ryd( 2p) 0.00008 2.21824 64 H 7 py Ryd( 2p) 0.00017 2.26595 65 H 7 pz Ryd( 2p) 0.00025 2.59432 66 H 8 S Val( 1S) 0.72826 -0.10600 67 H 8 S Ryd( 2S) 0.00051 0.46554 68 H 8 px Ryd( 2p) 0.00040 2.81893 69 H 8 py Ryd( 2p) 0.00005 2.08604 70 H 8 pz Ryd( 2p) 0.00006 2.15939 71 C 9 S Cor( 1S) 1.99946 -10.30174 72 C 9 S Val( 2S) 1.11896 -0.48845 73 C 9 S Ryd( 3S) 0.00134 1.10031 74 C 9 S Ryd( 4S) 0.00001 4.12381 75 C 9 px Val( 2p) 1.23046 -0.30740 76 C 9 px Ryd( 3p) 0.00314 0.50245 77 C 9 py Val( 2p) 1.19086 -0.30408 78 C 9 py Ryd( 3p) 0.00310 0.49203 79 C 9 pz Val( 2p) 0.93417 -0.28575 80 C 9 pz Ryd( 3p) 0.00337 0.43798 81 C 9 dxy Ryd( 3d) 0.00049 2.00931 82 C 9 dxz Ryd( 3d) 0.00055 1.95157 83 C 9 dyz Ryd( 3d) 0.00094 2.09058 84 C 9 dx2y2 Ryd( 3d) 0.00087 2.28638 85 C 9 dz2 Ryd( 3d) 0.00086 2.12964 86 H 10 S Val( 1S) 0.72529 -0.09955 87 H 10 S Ryd( 2S) 0.00048 0.46693 88 H 10 px Ryd( 2p) 0.00008 2.21993 89 H 10 py Ryd( 2p) 0.00010 2.30551 90 H 10 pz Ryd( 2p) 0.00032 2.55427 91 H 11 S Val( 1S) 0.71679 -0.09016 92 H 11 S Ryd( 2S) 0.00062 0.50406 93 H 11 px Ryd( 2p) 0.00008 2.23117 94 H 11 py Ryd( 2p) 0.00037 2.75324 95 H 11 pz Ryd( 2p) 0.00006 2.12805 96 H 12 S Val( 1S) 0.72948 -0.10251 97 H 12 S Ryd( 2S) 0.00050 0.46714 98 H 12 px Ryd( 2p) 0.00039 2.82228 99 H 12 py Ryd( 2p) 0.00006 2.14674 100 H 12 pz Ryd( 2p) 0.00006 2.10855 101 C 13 S Cor( 1S) 1.99946 -10.30173 102 C 13 S Val( 2S) 1.11895 -0.48844 103 C 13 S Ryd( 3S) 0.00134 1.10058 104 C 13 S Ryd( 4S) 0.00001 4.12379 105 C 13 px Val( 2p) 0.76792 -0.27222 106 C 13 px Ryd( 3p) 0.00351 0.39310 107 C 13 py Val( 2p) 1.29751 -0.31248 108 C 13 py Ryd( 3p) 0.00302 0.51796 109 C 13 pz Val( 2p) 1.28996 -0.31254 110 C 13 pz Ryd( 3p) 0.00308 0.52121 111 C 13 dxy Ryd( 3d) 0.00038 2.00197 112 C 13 dxz Ryd( 3d) 0.00035 1.97716 113 C 13 dyz Ryd( 3d) 0.00073 2.19216 114 C 13 dx2y2 Ryd( 3d) 0.00134 2.12983 115 C 13 dz2 Ryd( 3d) 0.00092 2.16654 116 H 14 S Val( 1S) 0.71686 -0.09018 117 H 14 S Ryd( 2S) 0.00062 0.50409 118 H 14 px Ryd( 2p) 0.00013 2.19101 119 H 14 py Ryd( 2p) 0.00033 2.75142 120 H 14 pz Ryd( 2p) 0.00006 2.17035 121 H 15 S Val( 1S) 0.72528 -0.09953 122 H 15 S Ryd( 2S) 0.00048 0.46690 123 H 15 px Ryd( 2p) 0.00012 2.15613 124 H 15 py Ryd( 2p) 0.00013 2.32349 125 H 15 pz Ryd( 2p) 0.00026 2.60010 126 H 16 S Val( 1S) 0.72953 -0.10257 127 H 16 S Ryd( 2S) 0.00050 0.46724 128 H 16 px Ryd( 2p) 0.00013 2.16627 129 H 16 py Ryd( 2p) 0.00012 2.30813 130 H 16 pz Ryd( 2p) 0.00025 2.60284 131 C 17 S Cor( 1S) 1.99940 -10.27353 132 C 17 S Val( 2S) 0.83805 -0.32314 133 C 17 S Ryd( 3S) 0.00738 0.93423 134 C 17 S Ryd( 4S) 0.00029 3.48956 135 C 17 px Val( 2p) 0.96012 -0.26075 136 C 17 px Ryd( 3p) 0.00387 0.49288 137 C 17 py Val( 2p) 0.98862 -0.13748 138 C 17 py Ryd( 3p) 0.01723 0.57516 139 C 17 pz Val( 2p) 0.97194 -0.27780 140 C 17 pz Ryd( 3p) 0.00235 0.50121 141 C 17 dxy Ryd( 3d) 0.00059 2.38956 142 C 17 dxz Ryd( 3d) 0.00007 1.66586 143 C 17 dyz Ryd( 3d) 0.00058 2.15632 144 C 17 dx2y2 Ryd( 3d) 0.00065 2.50725 145 C 17 dz2 Ryd( 3d) 0.00017 1.95214 146 N 18 S Cor( 1S) 1.99966 -14.24951 147 N 18 S Val( 2S) 1.59681 -0.75083 148 N 18 S Ryd( 3S) 0.00415 1.73395 149 N 18 S Ryd( 4S) 0.00000 3.91898 150 N 18 px Val( 2p) 1.09396 -0.30824 151 N 18 px Ryd( 3p) 0.00054 0.65046 152 N 18 py Val( 2p) 1.46040 -0.33636 153 N 18 py Ryd( 3p) 0.00188 0.64316 154 N 18 pz Val( 2p) 1.01468 -0.30316 155 N 18 pz Ryd( 3p) 0.00029 0.65013 156 N 18 dxy Ryd( 3d) 0.00421 1.89957 157 N 18 dxz Ryd( 3d) 0.00042 1.59365 158 N 18 dyz Ryd( 3d) 0.00373 1.70234 159 N 18 dx2y2 Ryd( 3d) 0.00414 2.01365 160 N 18 dz2 Ryd( 3d) 0.00138 1.78208 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.28905 1.99950 5.28314 0.00641 7.28905 C 2 -0.35759 1.99915 4.34255 0.01589 6.35759 H 3 0.30882 0.00000 0.68975 0.00143 0.69118 H 4 0.30885 0.00000 0.68972 0.00143 0.69115 C 5 -0.48531 1.99946 4.47116 0.01468 6.48531 H 6 0.27074 0.00000 0.72825 0.00102 0.72926 H 7 0.27688 0.00000 0.72216 0.00096 0.72312 H 8 0.27072 0.00000 0.72826 0.00102 0.72928 C 9 -0.48858 1.99946 4.47445 0.01467 6.48858 H 10 0.27374 0.00000 0.72529 0.00098 0.72626 H 11 0.28208 0.00000 0.71679 0.00113 0.71792 H 12 0.26951 0.00000 0.72948 0.00101 0.73049 C 13 -0.48847 1.99946 4.47434 0.01468 6.48847 H 14 0.28201 0.00000 0.71686 0.00113 0.71799 H 15 0.27374 0.00000 0.72528 0.00098 0.72626 H 16 0.26946 0.00000 0.72953 0.00101 0.73054 C 17 0.20868 1.99940 3.75874 0.03319 5.79132 N 18 -0.18624 1.99966 5.16585 0.02074 7.18624 ======================================================================= * Total * 1.00000 13.99608 39.87159 0.13233 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87159 ( 99.6790% of 40) Natural Minimal Basis 53.86767 ( 99.7549% of 54) Natural Rydberg Basis 0.13233 ( 0.2451% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.26)2p( 4.02) C 2 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 3 1S( 0.69) H 4 1S( 0.69) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.72) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.72) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 14 1S( 0.72) H 15 1S( 0.73) H 16 1S( 0.73) C 17 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 18 [core]2S( 1.60)2p( 3.57)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 53.68734 0.31266 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69128 ( 99.228% of 40) ================== ============================ Total Lewis 53.68734 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23956 ( 0.444% of 54) Rydberg non-Lewis 0.07310 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31266 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97747) BD ( 1) N 1 - C 2 ( 64.52%) 0.8033* N 1 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 0.4907 -0.0010 0.0003 0.2806 0.0023 0.4275 -0.0031 0.7052 0.0020 0.0053 0.0088 0.0133 -0.0022 0.0094 ( 35.48%) 0.5956* C 2 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0205 0.0000 -0.3073 -0.0082 -0.3980 -0.0173 -0.7326 -0.0236 0.0092 0.0203 0.0224 -0.0018 0.0203 2. (1.98350) BD ( 1) N 1 - C 5 ( 66.64%) 0.8163* N 1 s( 25.21%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5021 -0.0001 0.0000 -0.3003 0.0023 0.8104 -0.0001 -0.0225 0.0037 0.0105 -0.0010 0.0013 0.0116 0.0086 ( 33.36%) 0.5776* C 5 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 0.3063 0.0147 -0.8349 -0.0351 0.0178 0.0038 0.0228 -0.0008 0.0012 0.0270 0.0202 3. (1.98448) BD ( 1) N 1 - C 9 ( 66.88%) 0.8178* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 0.2908 -0.0011 0.3999 -0.0010 -0.7083 -0.0008 0.0051 -0.0086 -0.0114 -0.0016 0.0084 ( 33.12%) 0.5755* C 9 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 -0.2956 -0.0141 -0.4049 -0.0193 0.7370 0.0313 0.0109 -0.0194 -0.0266 -0.0035 0.0217 4. (1.98447) BD ( 1) N 1 - C 13 ( 66.88%) 0.8178* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.8638 -0.0002 0.0083 0.0005 0.0014 0.0015 -0.0002 0.0006 -0.0002 -0.0151 0.0087 ( 33.12%) 0.5755* C 13 s( 20.22%)p 3.94( 79.61%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.8912 -0.0394 -0.0143 0.0004 -0.0100 0.0015 -0.0012 -0.0009 -0.0002 -0.0356 0.0205 5. (1.97039) BD ( 1) C 2 - H 3 ( 65.40%) 0.8087* C 2 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 -0.2974 0.0221 -0.4356 0.0143 0.6779 0.0058 0.0063 -0.0128 -0.0135 -0.0015 0.0082 ( 34.60%) 0.5883* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0060 0.0105 -0.0203 6. (1.97040) BD ( 1) C 2 - H 4 ( 65.40%) 0.8087* C 2 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5110 0.0071 -0.0006 0.8579 -0.0095 -0.0294 0.0032 -0.0275 0.0250 0.0009 -0.0033 -0.0003 0.0176 -0.0117 ( 34.60%) 0.5882* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0235 0.0001 -0.0023 7. (1.98885) BD ( 1) C 2 - C 17 ( 51.35%) 0.7166* C 2 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5196 -0.0093 0.0016 -0.2819 0.0066 0.8059 0.0061 0.0025 0.0142 -0.0150 0.0002 -0.0022 -0.0167 -0.0133 ( 48.65%) 0.6975* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 0.7202 0.0407 0.0020 0.2156 0.0045 -0.6572 0.0088 -0.0255 0.0124 -0.0090 -0.0004 0.0037 -0.0146 -0.0093 8. (1.99104) BD ( 1) C 5 - H 6 ( 63.55%) 0.7972* C 5 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.2972 0.0138 -0.3712 -0.0205 0.7126 -0.0127 0.0057 -0.0131 -0.0116 0.0009 0.0137 ( 36.45%) 0.6037* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0060 0.0141 -0.0174 9. (1.98975) BD ( 1) C 5 - H 7 ( 63.82%) 0.7989* C 5 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.2895 0.0146 -0.3989 -0.0174 -0.7006 0.0137 0.0059 0.0125 0.0124 0.0004 0.0129 ( 36.18%) 0.6015* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0056 0.0142 0.0174 10. (1.99103) BD ( 1) C 5 - H 8 ( 63.55%) 0.7972* C 5 s( 26.48%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.8559 -0.0052 0.0367 -0.0272 0.0040 -0.0010 0.0058 0.0002 0.0001 0.0193 -0.0111 ( 36.45%) 0.6037* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0229 0.0038 0.0003 11. (1.98974) BD ( 1) C 9 - H 10 ( 63.66%) 0.7979* C 9 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.2926 0.0135 -0.4426 0.0204 -0.6724 -0.0102 0.0087 0.0111 0.0166 -0.0037 0.0057 ( 36.34%) 0.6028* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0057 0.0087 0.0207 12. (1.98996) BD ( 1) C 9 - H 11 ( 64.14%) 0.8009* C 9 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.3025 0.0144 0.7988 -0.0030 0.0034 -0.0236 -0.0142 -0.0013 0.0037 -0.0130 -0.0111 ( 35.86%) 0.5988* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0061 -0.0223 0.0037 13. (1.99103) BD ( 1) C 9 - H 12 ( 63.48%) 0.7968* C 9 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.8568 -0.0049 -0.0096 0.0128 0.0274 -0.0240 -0.0026 0.0051 0.0001 0.0194 -0.0110 ( 36.52%) 0.6043* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0228 -0.0021 0.0037 14. (1.98995) BD ( 1) C 13 - H 14 ( 64.14%) 0.8008* C 13 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.2726 -0.0227 0.8094 -0.0161 -0.0129 -0.0009 -0.0082 0.0001 -0.0005 -0.0179 -0.0109 ( 35.86%) 0.5989* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0114 -0.0204 0.0003 15. (1.98975) BD ( 1) C 13 - H 15 ( 63.66%) 0.7979* C 13 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.2433 -0.0224 -0.4235 0.0076 -0.7036 0.0119 0.0035 0.0059 0.0168 -0.0049 0.0130 ( 36.34%) 0.6028* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0110 0.0105 0.0175 16. (1.99102) BD ( 1) C 13 - H 16 ( 63.48%) 0.7967* C 13 s( 26.38%)p 2.79( 73.56%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.2586 -0.0240 -0.4053 0.0060 0.7097 -0.0123 0.0039 -0.0066 -0.0163 -0.0043 0.0137 ( 36.52%) 0.6043* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0116 0.0101 -0.0174 17. (1.99595) BD ( 1) C 17 - N 18 ( 42.68%) 0.6533* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.2412 -0.0192 0.6767 0.0618 -0.0052 0.0042 -0.0088 0.0006 -0.0002 -0.0105 -0.0076 ( 57.32%) 0.7571* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.2297 0.0030 -0.7009 -0.0076 -0.0274 0.0005 -0.0311 -0.0008 0.0033 -0.0418 -0.0298 18. (1.98640) BD ( 2) C 17 - N 18 ( 47.13%) 0.6865* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.8170 -0.0130 0.2874 -0.0046 -0.4991 0.0079 0.0150 0.0026 -0.0114 -0.0135 0.0019 ( 52.87%) 0.7271* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.8156 0.0117 0.2868 0.0041 -0.4982 -0.0071 -0.0438 -0.0119 0.0295 0.0336 0.0021 19. (1.96827) BD ( 3) C 17 - N 18 ( 49.36%) 0.7026* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 0.4762 -0.0114 0.1492 -0.0016 0.8655 -0.0195 0.0079 -0.0070 0.0161 -0.0063 -0.0008 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.40( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4791 0.0078 0.1387 0.0010 0.8641 0.0133 -0.0264 0.0161 -0.0526 0.0178 -0.0030 20. (1.99950) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99915) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (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 23. (1.99945) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99945) CR ( 1) C 13 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 25. (1.99940) CR ( 1) C 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99965) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0002 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.96784) LP ( 1) N 18 s( 54.91%)p 0.82( 45.03%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 -0.2191 0.0099 0.6336 -0.0255 0.0061 0.0016 0.0134 0.0007 -0.0009 0.0177 0.0130 28. (0.00075) RY*( 1) N 1 s( 72.21%)p 0.10( 6.88%)d 0.29( 20.91%) 0.0000 0.0011 0.8497 -0.0029 0.0003 0.1024 0.0038 -0.2414 0.0025 0.0075 -0.2259 0.2083 -0.3337 0.0530 -0.0225 29. (0.00075) RY*( 2) N 1 s( 0.03%)p99.99( 23.84%)d99.99( 76.12%) 0.0000 0.0000 0.0186 0.0000 -0.0057 -0.3969 -0.0019 -0.1461 0.0036 0.2439 -0.5194 -0.4213 0.0890 0.0055 0.5531 30. (0.00068) RY*( 3) N 1 s( 14.36%)p 0.02( 0.26%)d 5.95( 85.38%) 0.0000 0.0008 0.3783 0.0224 0.0041 -0.0241 -0.0016 0.0425 0.0060 -0.0106 0.3829 -0.7655 0.2129 0.0428 -0.2724 31. (0.00065) RY*( 4) N 1 s( 0.00%)p 1.00( 10.07%)d 8.94( 89.93%) 0.0000 0.0000 0.0021 0.0003 0.0134 0.2595 0.0047 0.0898 -0.0080 -0.1580 -0.4980 0.0094 0.4725 0.5991 -0.2628 32. (0.00061) RY*( 5) N 1 s( 5.12%)p 7.63( 39.07%)d10.91( 55.81%) 0.0000 0.0008 0.2233 -0.0362 -0.0079 -0.3057 0.0130 0.5023 -0.0056 -0.2114 -0.2825 0.1353 0.3064 -0.5687 -0.2069 33. (0.00057) RY*( 6) N 1 s( 6.27%)p 0.43( 2.69%)d14.53( 91.05%) 0.0000 0.0000 0.2494 0.0210 -0.0052 0.0789 -0.0133 -0.1319 -0.0162 0.0527 0.3759 0.3159 0.6647 -0.0088 0.4769 34. (0.00040) RY*( 7) N 1 s( 1.65%)p32.39( 53.53%)d27.12( 44.82%) 0.0000 0.0004 0.1152 -0.0570 0.0061 -0.4005 -0.0072 0.4805 0.0058 -0.3792 0.2232 0.0687 -0.2340 0.5005 0.2974 35. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 66.13%)d 0.51( 33.87%) 0.0000 0.0001 0.0008 0.0000 0.0076 -0.6616 0.0026 -0.2272 -0.0046 0.4146 0.1141 0.2619 0.1251 0.2318 -0.4332 36. (0.00020) RY*( 9) N 1 s( 0.92%)p99.99( 97.23%)d 2.00( 1.85%) 0.0000 0.0031 0.0956 0.0097 0.0010 0.2547 -0.0037 0.5972 -0.0002 0.7421 0.0147 0.0332 -0.0728 0.0911 0.0600 37. (0.00001) RY*(10) N 1 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 38. (0.00384) RY*( 1) C 2 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0004 0.0000 0.0265 0.7795 0.0093 0.2745 -0.0161 -0.4757 -0.0378 -0.1284 -0.0777 -0.1325 0.2195 39. (0.00324) RY*( 2) C 2 s( 0.73%)p99.99( 88.44%)d14.87( 10.83%) 0.0000 -0.0011 0.0802 0.0293 -0.0104 -0.3002 -0.0008 0.8908 -0.0174 0.0221 0.0062 0.0948 -0.2033 0.2126 0.1127 40. (0.00182) RY*( 3) C 2 s( 87.79%)p 0.12( 10.34%)d 0.02( 1.86%) 0.0000 0.0025 0.9369 0.0108 -0.0156 0.1780 -0.0039 -0.0568 -0.0279 0.2598 -0.0795 0.0518 -0.0965 0.0005 -0.0173 41. (0.00064) RY*( 4) C 2 s( 1.69%)p30.70( 51.94%)d27.40( 46.37%) 0.0000 0.0128 0.1261 -0.0293 0.0011 -0.2825 0.0051 -0.2570 0.0048 -0.6112 -0.2329 -0.0151 -0.5885 0.2164 -0.1268 42. (0.00038) RY*( 5) C 2 s( 3.02%)p 4.69( 14.15%)d27.47( 82.84%) 0.0000 0.0055 0.1735 -0.0033 0.0141 -0.2075 0.0170 -0.0233 0.0169 -0.3116 0.7395 0.2757 -0.0136 -0.4403 0.1075 43. (0.00038) RY*( 6) C 2 s( 5.26%)p 4.68( 24.58%)d13.34( 70.16%) 0.0000 0.0072 0.2292 -0.0042 0.0050 -0.2387 0.0177 -0.0177 0.0306 -0.4328 -0.1900 -0.0057 0.7211 0.2397 0.2966 44. (0.00004) RY*( 7) C 2 s( 0.67%)p15.41( 10.29%)d99.99( 89.04%) 45. (0.00003) RY*( 8) C 2 s( 97.33%)p 0.00( 0.17%)d 0.03( 2.49%) 46. (0.00001) RY*( 9) C 2 s( 2.67%)p 0.89( 2.37%)d35.50( 94.95%) 47. (0.00001) RY*(10) C 2 s( 0.80%)p 8.75( 7.01%)d99.99( 92.19%) 48. (0.00094) RY*( 1) H 3 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 -0.0789 0.0974 0.0672 49. (0.00005) RY*( 2) H 3 s( 0.43%)p99.99( 99.57%) 50. (0.00005) RY*( 3) H 3 s( 1.36%)p72.78( 98.64%) 51. (0.00001) RY*( 4) H 3 s( 0.29%)p99.99( 99.71%) 52. (0.00094) RY*( 1) H 4 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 0.0356 0.1377 -0.0027 53. (0.00005) RY*( 2) H 4 s( 1.77%)p55.57( 98.23%) 54. (0.00005) RY*( 3) H 4 s( 0.02%)p99.99( 99.98%) 55. (0.00001) RY*( 4) H 4 s( 0.29%)p99.99( 99.71%) 56. (0.00310) RY*( 1) C 5 s( 0.00%)p 1.00( 91.10%)d 0.10( 8.89%) 0.0000 0.0025 0.0057 -0.0008 0.0098 0.4280 0.0064 0.1865 0.0202 0.8322 0.0921 -0.0189 0.2595 -0.1093 0.0283 57. (0.00303) RY*( 2) C 5 s( 0.00%)p 1.00( 90.34%)d 0.11( 9.66%) 0.0000 0.0000 0.0002 0.0000 -0.0170 -0.7815 -0.0060 -0.2774 0.0101 0.4640 -0.1744 -0.0041 0.1519 0.1947 -0.0722 58. (0.00137) RY*( 3) C 5 s( 61.04%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0071 0.7812 0.0068 -0.0159 0.2082 0.0410 -0.5704 -0.0022 0.0096 -0.0723 0.0065 0.0107 -0.0970 -0.0634 59. (0.00027) RY*( 4) C 5 s( 36.54%)p 1.66( 60.48%)d 0.08( 2.99%) 0.0000 0.0170 0.5739 0.1891 0.0124 -0.2776 -0.0328 0.7248 0.0013 -0.0344 -0.0837 -0.0050 0.0216 -0.1234 -0.0844 60. (0.00002) RY*( 5) C 5 s( 2.01%)p 2.07( 4.16%)d46.75( 93.84%) 61. (0.00001) RY*( 6) C 5 s( 0.15%)p 0.59( 0.09%)d99.99( 99.77%) 62. (0.00001) RY*( 7) C 5 s( 0.14%)p62.84( 9.07%)d99.99( 90.79%) 63. (0.00001) RY*( 8) C 5 s( 3.08%)p 1.62( 4.99%)d29.88( 91.93%) 64. (0.00001) RY*( 9) C 5 s( 1.20%)p 0.60( 0.72%)d81.45( 98.08%) 65. (0.00000) RY*(10) C 5 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 66. (0.00051) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0159 -0.0372 0.0210 67. (0.00005) RY*( 2) H 6 s( 0.01%)p 1.00( 99.99%) 68. (0.00005) RY*( 3) H 6 s( 0.02%)p99.99( 99.98%) 69. (0.00000) RY*( 4) H 6 s( 0.24%)p99.99( 99.76%) 70. (0.00046) RY*( 1) H 7 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0110 -0.0262 -0.0321 71. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 72. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 73. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 74. (0.00051) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0401 -0.0168 -0.0130 75. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 76. (0.00006) RY*( 3) H 8 s( 0.02%)p99.99( 99.98%) 77. (0.00000) RY*( 4) H 8 s( 0.24%)p99.99( 99.76%) 78. (0.00309) RY*( 1) C 9 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0262 -0.0017 -0.0198 -0.8895 0.0038 0.1913 -0.0045 -0.2869 0.0965 -0.1736 0.0470 0.1848 -0.1136 79. (0.00282) RY*( 2) C 9 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0065 -0.0035 0.0001 -0.0310 -0.0194 -0.8310 -0.0120 -0.4671 0.0156 -0.0008 -0.1581 -0.1210 -0.2232 80. (0.00148) RY*( 3) C 9 s( 59.56%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 -0.0152 0.2376 -0.0219 0.2715 0.0380 -0.5061 0.0283 -0.0480 -0.0612 -0.0197 0.0934 81. (0.00029) RY*( 4) C 9 s( 37.65%)p 1.56( 58.67%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 0.0122 -0.2620 0.0156 -0.3458 -0.0293 0.6303 0.0354 -0.0810 -0.1280 0.0008 0.1122 82. (0.00003) RY*( 5) C 9 s( 3.00%)p 1.12( 3.36%)d31.19( 93.64%) 83. (0.00001) RY*( 6) C 9 s( 0.00%)p 1.00( 1.43%)d69.16( 98.57%) 84. (0.00001) RY*( 7) C 9 s( 0.79%)p 4.07( 3.24%)d99.99( 95.97%) 85. (0.00001) RY*( 8) C 9 s( 1.65%)p 2.57( 4.24%)d57.11( 94.11%) 86. (0.00002) RY*( 9) C 9 s( 3.44%)p 1.78( 6.14%)d26.27( 90.42%) 87. (0.00000) RY*(10) C 9 s( 93.80%)p 0.03( 2.35%)d 0.04( 3.85%) 88. (0.00048) RY*( 1) H 10 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0070 -0.0116 -0.0422 89. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 90. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 10 s( 0.25%)p99.99( 99.75%) 92. (0.00062) RY*( 1) H 11 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0059 0.0044 -0.0408 93. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 94. (0.00006) RY*( 3) H 11 s( 0.14%)p99.99( 99.86%) 95. (0.00001) RY*( 4) H 11 s( 0.09%)p99.99( 99.91%) 96. (0.00050) RY*( 1) H 12 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0394 0.0098 -0.0115 97. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 98. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 99. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 100. (0.00309) RY*( 1) C 13 s( 0.07%)p99.99( 91.05%)d99.99( 8.88%) 0.0000 -0.0007 0.0265 -0.0018 0.0011 -0.0278 0.0110 0.4887 -0.0174 -0.8189 0.1571 -0.2400 -0.0686 0.0230 0.0353 101. (0.00283) RY*( 2) C 13 s( 0.01%)p 1.00( 91.02%)d 0.10( 8.97%) 0.0000 -0.0015 0.0079 -0.0035 -0.0006 0.0195 -0.0198 -0.8171 -0.0114 -0.4915 -0.2455 -0.1472 -0.0500 -0.0273 -0.0674 102. (0.00149) RY*( 3) C 13 s( 59.59%)p 0.65( 38.81%)d 0.03( 1.60%) 0.0000 -0.0069 0.7719 0.0035 0.0464 -0.6202 -0.0001 -0.0301 0.0003 0.0206 0.0160 0.0316 0.0205 0.1040 -0.0592 103. (0.00029) RY*( 4) C 13 s( 37.63%)p 1.56( 58.70%)d 0.10( 3.67%) 0.0000 0.0168 0.5869 0.1776 -0.0354 0.7652 -0.0011 0.0172 -0.0001 0.0013 0.0135 0.0219 -0.0171 0.1672 -0.0885 104. (0.00002) RY*( 5) C 13 s( 1.53%)p 5.50( 8.41%)d58.91( 90.06%) 105. (0.00002) RY*( 6) C 13 s( 0.14%)p58.17( 8.04%)d99.99( 91.82%) 106. (0.00001) RY*( 7) C 13 s( 0.08%)p 9.18( 0.77%)d99.99( 99.15%) 107. (0.00002) RY*( 8) C 13 s( 6.41%)p 0.07( 0.44%)d14.53( 93.15%) 108. (0.00001) RY*( 9) C 13 s( 0.98%)p 0.75( 0.73%)d99.88( 98.28%) 109. (0.00000) RY*(10) C 13 s( 93.54%)p 0.03( 2.37%)d 0.04( 4.09%) 110. (0.00062) RY*( 1) H 14 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0333 -0.0052 -0.0241 111. (0.00006) RY*( 2) H 14 s( 0.09%)p99.99( 99.91%) 112. (0.00005) RY*( 3) H 14 s( 0.05%)p99.99( 99.95%) 113. (0.00001) RY*( 4) H 14 s( 0.09%)p99.99( 99.91%) 114. (0.00048) RY*( 1) H 15 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0264 -0.0185 -0.0303 115. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 116. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 117. (0.00000) RY*( 4) H 15 s( 0.25%)p99.99( 99.75%) 118. (0.00050) RY*( 1) H 16 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0270 -0.0141 0.0292 119. (0.00005) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 120. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 121. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 122. (0.01850) RY*( 1) C 17 s( 17.98%)p 4.53( 81.39%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 -0.0172 0.2911 0.0605 -0.8515 0.0067 -0.0138 -0.0372 -0.0031 0.0115 -0.0572 -0.0386 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.44%)d 0.17( 14.56%) 0.0000 0.0000 0.0002 0.0001 0.0193 0.7555 0.0068 0.2659 -0.0118 -0.4608 -0.2469 -0.0458 0.1847 0.2183 -0.0270 124. (0.00211) RY*( 3) C 17 s( 15.17%)p 5.24( 79.43%)d 0.36( 5.40%) 0.0000 -0.0184 0.3820 0.0735 0.0074 0.3607 0.0254 0.2920 0.0268 0.7600 -0.1032 0.0346 -0.1955 0.0513 -0.0360 125. (0.00086) RY*( 4) C 17 s( 67.51%)p 0.32( 21.75%)d 0.16( 10.74%) 0.0000 -0.0087 0.7567 0.3202 -0.0111 -0.2642 0.0304 0.2553 -0.0007 -0.2854 0.1598 -0.0462 0.2700 -0.0492 0.0664 126. (0.00009) RY*( 5) C 17 s( 66.82%)p 0.06( 4.04%)d 0.44( 29.13%) 127. (0.00002) RY*( 6) C 17 s( 18.04%)p 0.24( 4.29%)d 4.31( 77.67%) 128. (0.00002) RY*( 7) C 17 s( 7.15%)p 1.86( 13.28%)d11.13( 79.57%) 129. (0.00002) RY*( 8) C 17 s( 3.72%)p 0.12( 0.46%)d25.79( 95.83%) 130. (0.00001) RY*( 9) C 17 s( 2.92%)p 3.35( 9.79%)d29.90( 87.29%) 131. (0.00000) RY*(10) C 17 s( 0.62%)p 0.57( 0.35%)d99.99( 99.03%) 132. (0.00222) RY*( 1) N 18 s( 72.04%)p 0.38( 27.07%)d 0.01( 0.89%) 0.0000 0.0254 0.8482 0.0180 0.0126 -0.2304 -0.0341 0.4498 0.0010 -0.1184 0.0272 0.0132 -0.0369 0.0698 0.0414 133. (0.00016) RY*( 2) N 18 s( 21.24%)p 2.90( 61.55%)d 0.81( 17.22%) 0.0000 -0.0221 0.4450 -0.1177 0.0007 0.1385 -0.0033 -0.7451 -0.0008 -0.2026 -0.2433 0.0186 -0.0386 -0.2640 -0.2037 134. (0.00001) RY*( 3) N 18 s( 1.79%)p53.09( 94.91%)d 1.85( 3.30%) 135. (0.00002) RY*( 4) N 18 s( 5.35%)p14.71( 78.74%)d 2.97( 15.91%) 136. (0.00000) RY*( 5) N 18 s( 95.81%)p 0.04( 4.11%)d 0.00( 0.08%) 137. (0.00000) RY*( 6) N 18 s( 1.43%)p 4.37( 6.24%)d64.73( 92.33%) 138. (0.00000) RY*( 7) N 18 s( 0.04%)p40.08( 1.61%)d99.99( 98.35%) 139. (0.00000) RY*( 8) N 18 s( 0.09%)p68.50( 5.93%)d99.99( 93.99%) 140. (0.00001) RY*( 9) N 18 s( 1.33%)p10.92( 14.48%)d63.51( 84.20%) 141. (0.00000) RY*(10) N 18 s( 0.81%)p 8.24( 6.69%)d99.99( 92.50%) 142. (0.04332) BD*( 1) N 1 - C 2 ( 35.48%) 0.5956* N 1 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 -0.4907 0.0010 -0.0003 -0.2806 -0.0023 -0.4275 0.0031 -0.7052 -0.0020 -0.0053 -0.0088 -0.0133 0.0022 -0.0094 ( 64.52%) -0.8033* C 2 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 -0.4557 0.0205 0.0000 0.3073 0.0082 0.3980 0.0173 0.7326 0.0236 -0.0092 -0.0203 -0.0224 0.0018 -0.0203 143. (0.01631) BD*( 1) N 1 - C 5 ( 33.36%) 0.5776* N 1 s( 25.21%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 0.0000 0.3003 -0.0023 -0.8104 0.0001 0.0225 -0.0037 -0.0105 0.0010 -0.0013 -0.0116 -0.0086 ( 66.64%) -0.8163* C 5 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.3063 -0.0147 0.8349 0.0351 -0.0178 -0.0038 -0.0228 0.0008 -0.0012 -0.0270 -0.0202 144. (0.01787) BD*( 1) N 1 - C 9 ( 33.12%) 0.5755* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.2908 0.0011 -0.3999 0.0010 0.7083 0.0008 -0.0051 0.0086 0.0114 0.0016 -0.0084 ( 66.88%) -0.8178* C 9 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.2956 0.0141 0.4049 0.0193 -0.7370 -0.0313 -0.0109 0.0194 0.0266 0.0035 -0.0217 145. (0.01786) BD*( 1) N 1 - C 13 ( 33.12%) 0.5755* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.8638 0.0002 -0.0083 -0.0005 -0.0014 -0.0015 0.0002 -0.0006 0.0002 0.0151 -0.0087 ( 66.88%) -0.8178* C 13 s( 20.22%)p 3.94( 79.61%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 0.8912 0.0394 0.0143 -0.0004 0.0100 -0.0015 0.0012 0.0009 0.0002 0.0356 -0.0205 146. (0.01269) BD*( 1) C 2 - H 3 ( 34.60%) 0.5883* C 2 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 0.2974 -0.0221 0.4356 -0.0143 -0.6779 -0.0058 -0.0063 0.0128 0.0135 0.0015 -0.0082 ( 65.40%) -0.8087* H 3 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0060 -0.0105 0.0203 147. (0.01270) BD*( 1) C 2 - H 4 ( 34.60%) 0.5882* C 2 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5110 -0.0071 0.0006 -0.8579 0.0095 0.0294 -0.0032 0.0275 -0.0250 -0.0009 0.0033 0.0003 -0.0176 0.0117 ( 65.40%) -0.8087* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0235 -0.0001 0.0023 148. (0.02336) BD*( 1) C 2 - C 17 ( 48.65%) 0.6975* C 2 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5196 0.0093 -0.0016 0.2819 -0.0066 -0.8059 -0.0061 -0.0025 -0.0142 0.0150 -0.0002 0.0022 0.0167 0.0133 ( 51.35%) -0.7166* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 -0.7202 -0.0407 -0.0020 -0.2156 -0.0045 0.6572 -0.0088 0.0255 -0.0124 0.0090 0.0004 -0.0037 0.0146 0.0093 149. (0.00470) BD*( 1) C 5 - H 6 ( 36.45%) 0.6037* C 5 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.2972 -0.0138 0.3712 0.0205 -0.7126 0.0127 -0.0057 0.0131 0.0116 -0.0009 -0.0137 ( 63.55%) -0.7972* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0060 -0.0141 0.0174 150. (0.00406) BD*( 1) C 5 - H 7 ( 36.18%) 0.6015* C 5 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.2895 -0.0146 0.3989 0.0174 0.7006 -0.0137 -0.0059 -0.0125 -0.0124 -0.0004 -0.0129 ( 63.82%) -0.7989* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0056 -0.0142 -0.0174 151. (0.00470) BD*( 1) C 5 - H 8 ( 36.45%) 0.6037* C 5 s( 26.48%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.8559 0.0052 -0.0367 0.0272 -0.0040 0.0010 -0.0058 -0.0002 -0.0001 -0.0193 0.0111 ( 63.55%) -0.7972* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0229 -0.0038 -0.0003 152. (0.00412) BD*( 1) C 9 - H 10 ( 36.34%) 0.6028* C 9 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.2926 -0.0135 0.4426 -0.0204 0.6724 0.0102 -0.0087 -0.0111 -0.0166 0.0037 -0.0057 ( 63.66%) -0.7979* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0057 -0.0087 -0.0207 153. (0.00556) BD*( 1) C 9 - H 11 ( 35.86%) 0.5988* C 9 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.3025 -0.0144 -0.7988 0.0030 -0.0034 0.0236 0.0142 0.0013 -0.0037 0.0130 0.0111 ( 64.14%) -0.8009* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0061 0.0223 -0.0037 154. (0.00443) BD*( 1) C 9 - H 12 ( 36.52%) 0.6043* C 9 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.8568 0.0049 0.0096 -0.0128 -0.0274 0.0240 0.0026 -0.0051 -0.0001 -0.0194 0.0110 ( 63.48%) -0.7968* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0228 0.0021 -0.0037 155. (0.00556) BD*( 1) C 13 - H 14 ( 35.86%) 0.5989* C 13 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.2726 0.0227 -0.8094 0.0161 0.0129 0.0009 0.0082 -0.0001 0.0005 0.0179 0.0109 ( 64.14%) -0.8008* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0114 0.0204 -0.0003 156. (0.00412) BD*( 1) C 13 - H 15 ( 36.34%) 0.6028* C 13 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.2433 0.0224 0.4235 -0.0076 0.7036 -0.0119 -0.0035 -0.0059 -0.0168 0.0049 -0.0130 ( 63.66%) -0.7979* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0110 -0.0105 -0.0175 157. (0.00444) BD*( 1) C 13 - H 16 ( 36.52%) 0.6043* C 13 s( 26.38%)p 2.79( 73.56%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.2586 0.0240 0.4053 -0.0060 -0.7097 0.0123 -0.0039 0.0066 0.0163 0.0043 -0.0137 ( 63.48%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0116 -0.0101 0.0174 158. (0.00989) BD*( 1) C 17 - N 18 ( 57.32%) 0.7571* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.2412 -0.0192 0.6767 0.0618 -0.0052 0.0042 -0.0088 0.0006 -0.0002 -0.0105 -0.0076 ( 42.68%) -0.6533* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.2297 0.0030 -0.7009 -0.0076 -0.0274 0.0005 -0.0311 -0.0008 0.0033 -0.0418 -0.0298 159. (0.02866) BD*( 2) C 17 - N 18 ( 52.87%) 0.7271* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.8170 -0.0130 0.2874 -0.0046 -0.4991 0.0079 0.0150 0.0026 -0.0114 -0.0135 0.0019 ( 47.13%) -0.6865* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.8156 0.0117 0.2868 0.0041 -0.4982 -0.0071 -0.0438 -0.0119 0.0295 0.0336 0.0021 160. (0.01520) BD*( 3) C 17 - N 18 ( 50.64%) 0.7116* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 0.4762 -0.0114 0.1492 -0.0016 0.8655 -0.0195 0.0079 -0.0070 0.0161 -0.0063 -0.0008 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.40( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4791 0.0078 0.1387 0.0010 0.8641 0.0133 -0.0264 0.0161 -0.0526 0.0178 -0.0030 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 ======================================================================================== 1. BD ( 1) N 1 - C 2 35.3 54.9 -- -- -- 145.4 232.8 1.4 17. BD ( 1) C 17 - N 18 89.2 108.9 90.1 109.4 1.0 92.1 288.2 1.5 18. BD ( 2) C 17 - N 18 89.2 108.9 120.0 19.4 90.0 120.0 19.4 90.0 19. BD ( 3) C 17 - N 18 89.2 108.9 30.0 17.6 89.9 30.0 16.0 89.2 27. LP ( 1) N 18 -- -- 89.3 109.0 -- -- -- -- 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) N 1 - C 2 / 56. RY*( 1) C 5 1.30 1.60 0.041 1. BD ( 1) N 1 - C 2 / 79. RY*( 2) C 9 0.86 1.60 0.033 1. BD ( 1) N 1 - C 2 /101. RY*( 2) C 13 0.85 1.60 0.033 1. BD ( 1) N 1 - C 2 /124. RY*( 3) C 17 0.61 1.62 0.028 1. BD ( 1) N 1 - C 2 /144. BD*( 1) N 1 - C 9 0.53 0.97 0.020 1. BD ( 1) N 1 - C 2 /145. BD*( 1) N 1 - C 13 0.53 0.97 0.020 1. BD ( 1) N 1 - C 2 /150. BD*( 1) C 5 - H 7 0.97 1.19 0.031 1. BD ( 1) N 1 - C 2 /152. BD*( 1) C 9 - H 10 0.95 1.19 0.030 1. BD ( 1) N 1 - C 2 /156. BD*( 1) C 13 - H 15 0.95 1.19 0.030 1. BD ( 1) N 1 - C 2 /158. BD*( 1) C 17 - N 18 2.06 1.64 0.052 1. BD ( 1) N 1 - C 2 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 2. BD ( 1) N 1 - C 5 / 39. RY*( 2) C 2 1.13 1.57 0.038 2. BD ( 1) N 1 - C 5 / 79. RY*( 2) C 9 0.81 1.60 0.032 2. BD ( 1) N 1 - C 5 /101. RY*( 2) C 13 0.82 1.59 0.032 2. BD ( 1) N 1 - C 5 /142. BD*( 1) N 1 - C 2 0.71 0.94 0.023 2. BD ( 1) N 1 - C 5 /144. BD*( 1) N 1 - C 9 0.68 0.97 0.023 2. BD ( 1) N 1 - C 5 /145. BD*( 1) N 1 - C 13 0.68 0.97 0.023 2. BD ( 1) N 1 - C 5 /148. BD*( 1) C 2 - C 17 1.59 1.18 0.039 2. BD ( 1) N 1 - C 5 /153. BD*( 1) C 9 - H 11 1.05 1.20 0.032 2. BD ( 1) N 1 - C 5 /155. BD*( 1) C 13 - H 14 1.05 1.20 0.032 3. BD ( 1) N 1 - C 9 / 38. RY*( 1) C 2 1.22 1.81 0.042 3. BD ( 1) N 1 - C 9 / 57. RY*( 2) C 5 0.93 1.60 0.035 3. BD ( 1) N 1 - C 9 /100. RY*( 1) C 13 1.27 1.59 0.040 3. BD ( 1) N 1 - C 9 /142. BD*( 1) N 1 - C 2 0.56 0.94 0.021 3. BD ( 1) N 1 - C 9 /143. BD*( 1) N 1 - C 5 0.71 0.96 0.023 3. BD ( 1) N 1 - C 9 /145. BD*( 1) N 1 - C 13 0.64 0.96 0.022 3. BD ( 1) N 1 - C 9 /146. BD*( 1) C 2 - H 3 0.98 1.17 0.030 3. BD ( 1) N 1 - C 9 /149. BD*( 1) C 5 - H 6 1.06 1.18 0.032 3. BD ( 1) N 1 - C 9 /157. BD*( 1) C 13 - H 16 1.01 1.19 0.031 4. BD ( 1) N 1 - C 13 / 38. RY*( 1) C 2 1.22 1.81 0.042 4. BD ( 1) N 1 - C 13 / 57. RY*( 2) C 5 0.96 1.60 0.035 4. BD ( 1) N 1 - C 13 / 78. RY*( 1) C 9 1.27 1.59 0.040 4. BD ( 1) N 1 - C 13 /142. BD*( 1) N 1 - C 2 0.56 0.94 0.021 4. BD ( 1) N 1 - C 13 /143. BD*( 1) N 1 - C 5 0.71 0.96 0.023 4. BD ( 1) N 1 - C 13 /144. BD*( 1) N 1 - C 9 0.64 0.96 0.022 4. BD ( 1) N 1 - C 13 /147. BD*( 1) C 2 - H 4 0.99 1.17 0.030 4. BD ( 1) N 1 - C 13 /151. BD*( 1) C 5 - H 8 1.06 1.18 0.032 4. BD ( 1) N 1 - C 13 /154. BD*( 1) C 9 - H 12 1.01 1.19 0.031 5. BD ( 1) C 2 - H 3 /123. RY*( 2) C 17 1.12 1.45 0.036 5. BD ( 1) C 2 - H 3 /144. BD*( 1) N 1 - C 9 2.64 0.78 0.041 5. BD ( 1) C 2 - H 3 /148. BD*( 1) C 2 - C 17 0.97 0.99 0.028 5. BD ( 1) C 2 - H 3 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 5. BD ( 1) C 2 - H 3 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 5. BD ( 1) C 2 - H 3 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 6. BD ( 1) C 2 - H 4 /123. RY*( 2) C 17 1.12 1.45 0.036 6. BD ( 1) C 2 - H 4 /145. BD*( 1) N 1 - C 13 2.63 0.78 0.041 6. BD ( 1) C 2 - H 4 /148. BD*( 1) C 2 - C 17 0.97 0.99 0.028 6. BD ( 1) C 2 - H 4 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 6. BD ( 1) C 2 - H 4 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 6. BD ( 1) C 2 - H 4 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 7. BD ( 1) C 2 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 7. BD ( 1) C 2 - C 17 /143. BD*( 1) N 1 - C 5 1.53 0.96 0.034 7. BD ( 1) C 2 - C 17 /146. BD*( 1) C 2 - H 3 0.61 1.16 0.024 7. BD ( 1) C 2 - C 17 /147. BD*( 1) C 2 - H 4 0.61 1.16 0.024 7. BD ( 1) C 2 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 8. BD ( 1) C 5 - H 6 /144. BD*( 1) N 1 - C 9 2.55 0.77 0.040 9. BD ( 1) C 5 - H 7 /142. BD*( 1) N 1 - C 2 2.64 0.74 0.040 10. BD ( 1) C 5 - H 8 /145. BD*( 1) N 1 - C 13 2.55 0.77 0.040 11. BD ( 1) C 9 - H 10 /142. BD*( 1) N 1 - C 2 3.00 0.74 0.042 12. BD ( 1) C 9 - H 11 /143. BD*( 1) N 1 - C 5 2.58 0.76 0.040 13. BD ( 1) C 9 - H 12 /145. BD*( 1) N 1 - C 13 2.59 0.77 0.040 14. BD ( 1) C 13 - H 14 /143. BD*( 1) N 1 - C 5 2.58 0.76 0.040 15. BD ( 1) C 13 - H 15 /142. BD*( 1) N 1 - C 2 3.00 0.74 0.042 16. BD ( 1) C 13 - H 16 /144. BD*( 1) N 1 - C 9 2.59 0.77 0.040 17. BD ( 1) C 17 - N 18 / 40. RY*( 3) C 2 0.54 2.41 0.032 17. BD ( 1) C 17 - N 18 /122. RY*( 1) C 17 1.17 1.74 0.040 17. BD ( 1) C 17 - N 18 /148. BD*( 1) C 2 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /146. BD*( 1) C 2 - H 3 2.03 0.76 0.035 18. BD ( 2) C 17 - N 18 /147. BD*( 1) C 2 - H 4 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 / 41. RY*( 4) C 2 0.50 1.70 0.026 19. BD ( 3) C 17 - N 18 /142. BD*( 1) N 1 - C 2 6.38 0.53 0.052 19. BD ( 3) C 17 - N 18 /146. BD*( 1) C 2 - H 3 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /147. BD*( 1) C 2 - H 4 0.62 0.76 0.019 20. CR ( 1) N 1 / 58. RY*( 3) C 5 0.76 15.43 0.097 20. CR ( 1) N 1 / 80. RY*( 3) C 9 0.78 15.39 0.098 20. CR ( 1) N 1 /102. RY*( 3) C 13 0.78 15.39 0.098 21. CR ( 1) C 2 / 36. RY*( 9) N 1 0.74 11.12 0.081 21. CR ( 1) C 2 / 48. RY*( 1) H 3 0.56 10.82 0.069 21. CR ( 1) C 2 / 52. RY*( 1) H 4 0.56 10.82 0.069 21. CR ( 1) C 2 /122. RY*( 1) C 17 1.23 10.86 0.104 21. CR ( 1) C 2 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 22. CR ( 1) C 5 / 66. RY*( 1) H 6 0.54 10.77 0.068 22. CR ( 1) C 5 / 70. RY*( 1) H 7 0.55 10.76 0.069 22. CR ( 1) C 5 / 74. RY*( 1) H 8 0.54 10.77 0.068 23. CR ( 1) C 9 / 88. RY*( 1) H 10 0.54 10.76 0.068 23. CR ( 1) C 9 / 92. RY*( 1) H 11 0.62 10.81 0.073 23. CR ( 1) C 9 / 96. RY*( 1) H 12 0.53 10.76 0.068 24. CR ( 1) C 13 /110. RY*( 1) H 14 0.62 10.81 0.073 24. CR ( 1) C 13 /114. RY*( 1) H 15 0.54 10.76 0.068 24. CR ( 1) C 13 /118. RY*( 1) H 16 0.53 10.76 0.068 25. CR ( 1) C 17 / 39. RY*( 2) C 2 1.10 10.92 0.098 25. CR ( 1) C 17 /132. RY*( 1) N 18 0.91 11.82 0.093 25. CR ( 1) C 17 /133. RY*( 2) N 18 0.85 11.40 0.088 25. CR ( 1) C 17 /158. BD*( 1) C 17 - N 18 0.74 10.99 0.081 26. CR ( 1) N 18 /122. RY*( 1) C 17 6.68 14.77 0.282 26. CR ( 1) N 18 /148. BD*( 1) C 2 - C 17 4.76 14.50 0.236 27. LP ( 1) N 18 /122. RY*( 1) C 17 16.69 1.20 0.127 27. LP ( 1) N 18 /126. RY*( 5) C 17 0.81 4.49 0.054 27. LP ( 1) N 18 /148. BD*( 1) C 2 - C 17 12.71 0.94 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11N2) 1. BD ( 1) N 1 - C 2 1.97747 -0.92411 160(v),158(v),56(v),150(v) 156(v),152(v),79(v),101(v) 124(v),145(g),144(g) 2. BD ( 1) N 1 - C 5 1.98350 -0.92280 148(v),39(v),153(v),155(v) 101(v),79(v),142(g),145(g) 144(g) 3. BD ( 1) N 1 - C 9 1.98448 -0.92015 100(v),38(v),149(v),157(v) 146(v),57(v),143(g),145(g) 142(g) 4. BD ( 1) N 1 - C 13 1.98447 -0.92016 78(v),38(v),151(v),154(v) 147(v),57(v),143(g),144(g) 142(g) 5. BD ( 1) C 2 - H 3 1.97039 -0.74003 159(v),158(v),144(v),123(v) 160(v),148(g) 6. BD ( 1) C 2 - H 4 1.97040 -0.74004 159(v),158(v),145(v),123(v) 160(v),148(g) 7. BD ( 1) C 2 - C 17 1.98885 -0.91561 158(g),132(v),143(v),146(g) 147(g) 8. BD ( 1) C 5 - H 6 1.99104 -0.72679 144(v) 9. BD ( 1) C 5 - H 7 1.98975 -0.72526 142(v) 10. BD ( 1) C 5 - H 8 1.99103 -0.72680 145(v) 11. BD ( 1) C 9 - H 10 1.98974 -0.72132 142(v) 12. BD ( 1) C 9 - H 11 1.98996 -0.72014 143(v) 13. BD ( 1) C 9 - H 12 1.99103 -0.72198 145(v) 14. BD ( 1) C 13 - H 14 1.98995 -0.72018 143(v) 15. BD ( 1) C 13 - H 15 1.98975 -0.72136 142(v) 16. BD ( 1) C 13 - H 16 1.99102 -0.72202 144(v) 17. BD ( 1) C 17 - N 18 1.99595 -1.21721 148(g),122(g),40(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50922 146(v),147(v) 19. BD ( 3) C 17 - N 18 1.96827 -0.50996 142(v),147(v),146(v),41(v) 20. CR ( 1) N 1 1.99950 -14.50020 80(v),102(v),58(v) 21. CR ( 1) C 2 1.99915 -10.34252 158(v),122(v),36(v),48(v) 52(v) 22. CR ( 1) C 5 1.99946 -10.30706 70(v),74(v),66(v) 23. CR ( 1) C 9 1.99945 -10.30162 92(v),88(v),96(v) 24. CR ( 1) C 13 1.99945 -10.30161 110(v),114(v),118(v) 25. CR ( 1) C 17 1.99940 -10.27373 39(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25138 122(v),148(v) 27. LP ( 1) N 18 1.96784 -0.68178 122(v),148(v),126(v) 28. RY*( 1) N 1 0.00075 1.51298 29. RY*( 2) N 1 0.00075 1.57161 30. RY*( 3) N 1 0.00068 1.71879 31. RY*( 4) N 1 0.00065 1.94760 32. RY*( 5) N 1 0.00061 1.73030 33. RY*( 6) N 1 0.00057 2.03455 34. RY*( 7) N 1 0.00040 1.26578 35. RY*( 8) N 1 0.00022 1.12477 36. RY*( 9) N 1 0.00020 0.77753 37. RY*( 10) N 1 0.00001 3.81911 38. RY*( 1) C 2 0.00384 0.88517 39. RY*( 2) C 2 0.00324 0.64925 40. RY*( 3) C 2 0.00182 1.19143 41. RY*( 4) C 2 0.00064 1.18617 42. RY*( 5) C 2 0.00038 1.72133 43. RY*( 6) C 2 0.00038 1.55582 44. RY*( 7) C 2 0.00004 1.99925 45. RY*( 8) C 2 0.00003 4.09618 46. RY*( 9) C 2 0.00001 1.98810 47. RY*( 10) C 2 0.00001 1.97992 48. RY*( 1) H 3 0.00094 0.47827 49. RY*( 2) H 3 0.00005 2.19145 50. RY*( 3) H 3 0.00005 2.15895 51. RY*( 4) H 3 0.00001 2.74337 52. RY*( 1) H 4 0.00094 0.47810 53. RY*( 2) H 4 0.00005 2.16013 54. RY*( 3) H 4 0.00005 2.18974 55. RY*( 4) H 4 0.00001 2.74347 56. RY*( 1) C 5 0.00310 0.67164 57. RY*( 2) C 5 0.00303 0.67768 58. RY*( 3) C 5 0.00137 0.93117 59. RY*( 4) C 5 0.00027 0.82961 60. RY*( 5) C 5 0.00002 1.90776 61. RY*( 6) C 5 0.00001 2.01915 62. RY*( 7) C 5 0.00001 1.99492 63. RY*( 8) C 5 0.00001 2.07780 64. RY*( 9) C 5 0.00001 2.12252 65. RY*( 10) C 5 0.00000 3.86302 66. RY*( 1) H 6 0.00051 0.46157 67. RY*( 2) H 6 0.00005 2.15249 68. RY*( 3) H 6 0.00005 2.15314 69. RY*( 4) H 6 0.00000 2.75746 70. RY*( 1) H 7 0.00046 0.45755 71. RY*( 2) H 7 0.00005 2.15773 72. RY*( 3) H 7 0.00005 2.15591 73. RY*( 4) H 7 0.00000 2.76448 74. RY*( 1) H 8 0.00051 0.46156 75. RY*( 2) H 8 0.00005 2.14673 76. RY*( 3) H 8 0.00006 2.15916 77. RY*( 4) H 8 0.00000 2.75742 78. RY*( 1) C 9 0.00309 0.66744 79. RY*( 2) C 9 0.00282 0.67228 80. RY*( 3) C 9 0.00148 0.89003 81. RY*( 4) C 9 0.00029 0.83127 82. RY*( 5) C 9 0.00003 2.03543 83. RY*( 6) C 9 0.00001 2.04203 84. RY*( 7) C 9 0.00001 1.86421 85. RY*( 8) C 9 0.00001 2.22009 86. RY*( 9) C 9 0.00002 2.03188 87. RY*( 10) C 9 0.00000 3.83710 88. RY*( 1) H 10 0.00048 0.46257 89. RY*( 2) H 10 0.00005 2.15273 90. RY*( 3) H 10 0.00005 2.15983 91. RY*( 4) H 10 0.00000 2.76650 92. RY*( 1) H 11 0.00062 0.50562 93. RY*( 2) H 11 0.00005 2.16428 94. RY*( 3) H 11 0.00006 2.18622 95. RY*( 4) H 11 0.00001 2.75516 96. RY*( 1) H 12 0.00050 0.46287 97. RY*( 2) H 12 0.00005 2.16301 98. RY*( 3) H 12 0.00005 2.14789 99. RY*( 4) H 12 0.00000 2.76597 100. RY*( 1) C 13 0.00309 0.66743 101. RY*( 2) C 13 0.00283 0.67219 102. RY*( 3) C 13 0.00149 0.89058 103. RY*( 4) C 13 0.00029 0.83090 104. RY*( 5) C 13 0.00002 1.91176 105. RY*( 6) C 13 0.00002 1.86690 106. RY*( 7) C 13 0.00001 2.15252 107. RY*( 8) C 13 0.00002 2.14464 108. RY*( 9) C 13 0.00001 2.12113 109. RY*( 10) C 13 0.00000 3.83398 110. RY*( 1) H 14 0.00062 0.50564 111. RY*( 2) H 14 0.00006 2.18206 112. RY*( 3) H 14 0.00005 2.16888 113. RY*( 4) H 14 0.00001 2.75505 114. RY*( 1) H 15 0.00048 0.46252 115. RY*( 2) H 15 0.00005 2.14640 116. RY*( 3) H 15 0.00005 2.16627 117. RY*( 4) H 15 0.00000 2.76641 118. RY*( 1) H 16 0.00050 0.46296 119. RY*( 2) H 16 0.00005 2.14655 120. RY*( 3) H 16 0.00005 2.16416 121. RY*( 4) H 16 0.00000 2.76584 122. RY*( 1) C 17 0.01850 0.52131 123. RY*( 2) C 17 0.00266 0.70687 124. RY*( 3) C 17 0.00211 0.69748 125. RY*( 4) C 17 0.00086 0.93535 126. RY*( 5) C 17 0.00009 3.80455 127. RY*( 6) C 17 0.00002 2.42201 128. RY*( 7) C 17 0.00002 2.02378 129. RY*( 8) C 17 0.00002 1.80122 130. RY*( 9) C 17 0.00001 2.11630 131. RY*( 10) C 17 0.00000 1.62275 132. RY*( 1) N 18 0.00222 1.54145 133. RY*( 2) N 18 0.00016 1.12179 134. RY*( 3) N 18 0.00001 0.68622 135. RY*( 4) N 18 0.00002 1.07109 136. RY*( 5) N 18 0.00000 3.81730 137. RY*( 6) N 18 0.00000 1.72121 138. RY*( 7) N 18 0.00000 1.57150 139. RY*( 8) N 18 0.00000 1.60553 140. RY*( 9) N 18 0.00001 1.79676 141. RY*( 10) N 18 0.00000 1.63976 142. BD*( 1) N 1 - C 2 0.04332 0.01924 143. BD*( 1) N 1 - C 5 0.01631 0.04341 144. BD*( 1) N 1 - C 9 0.01787 0.04442 145. BD*( 1) N 1 - C 13 0.01786 0.04449 146. BD*( 1) C 2 - H 3 0.01269 0.24909 147. BD*( 1) C 2 - H 4 0.01270 0.24912 148. BD*( 1) C 2 - C 17 0.02336 0.25337 149. BD*( 1) C 5 - H 6 0.00470 0.26291 150. BD*( 1) C 5 - H 7 0.00406 0.26668 151. BD*( 1) C 5 - H 8 0.00470 0.26298 152. BD*( 1) C 9 - H 10 0.00412 0.26942 153. BD*( 1) C 9 - H 11 0.00556 0.27683 154. BD*( 1) C 9 - H 12 0.00443 0.26690 155. BD*( 1) C 13 - H 14 0.00556 0.27687 156. BD*( 1) C 13 - H 15 0.00412 0.26943 157. BD*( 1) C 13 - H 16 0.00444 0.26685 158. BD*( 1) C 17 - N 18 0.00989 0.71766 159. BD*( 2) C 17 - N 18 0.02866 -0.07051 160. BD*( 3) C 17 - N 18 0.01520 -0.07047 ------------------------------- Total Lewis 53.68734 ( 99.4210%) Valence non-Lewis 0.23956 ( 0.4436%) Rydberg non-Lewis 0.07310 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-9-3\SP\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\27-Ja n-2014\0\\# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity\\ N(CH3)3(CH2CN) nbo\\1,1\N,0,-0.653114,-1.370403,-0.014089\C,0,-0.14627 8,-0.648247,1.231539\H,0,-0.506711,-1.197772,2.105589\H,0,0.94653,-0.6 86857,1.218609\C,0,-0.129103,-2.7878,0.023037\H,0,-0.499117,-3.280993, 0.922372\H,0,-0.488066,-3.311922,-0.862375\H,0,0.960986,-2.76412,0.025 117\C,0,-0.146281,-0.676963,-1.260776\H,0,-0.509775,-1.226251,-2.12894 \H,0,-0.522903,0.345455,-1.27674\H,0,0.944082,-0.678047,-1.246297\C,0, -2.166791,-1.391067,-0.023267\H,0,-2.535425,-0.365839,-0.041487\H,0,-2 .495917,-1.926126,-0.913731\H,0,-2.517497,-1.903561,0.873089\C,0,-0.60 5482,0.736791,1.277306\N,0,-0.981353,1.833674,1.293549\\Version=ES64L- G09RevD.01\HF=-306.3937682\RMSD=4.622e-09\Dipole=0.3789528,-2.1490456, -0.6172079\Quadrupole=-0.7745544,2.2425904,-1.468036,5.0437816,1.01532 93,-2.1043034\PG=C01 [X(C5H11N2)]\\@ TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 0 hours 1 minutes 12.9 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 18:05:06 2014.