Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6648. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\djk111\Desktop\3rdyearlab\djjk_NCN_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 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)]+ MOs --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.98261 0.86716 0.01221 H -1.31693 0.34067 0.90584 H -1.34621 1.8943 0.02129 H -1.33318 0.3494 -0.88117 C 1.03772 1.5819 1.24965 H 0.66898 1.04178 2.12134 H 2.12811 1.57543 1.23844 H 0.66603 2.60623 1.25584 C 1.04833 -0.53987 -0.01618 H 0.67843 -1.03895 -0.91231 H 2.13853 -0.52159 -0.01536 H 0.68433 -1.05467 0.87264 C 1.04526 1.5893 -1.24285 H 0.68471 1.03403 -2.11321 H 2.13781 1.54534 -1.22629 C 0.59318 2.97615 -1.3019 N 0.22292 4.07473 -1.3287 N 0.53118 0.88035 0.00739 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982608 0.867161 0.012211 2 1 0 -1.316930 0.340671 0.905839 3 1 0 -1.346211 1.894301 0.021288 4 1 0 -1.333182 0.349399 -0.881170 5 6 0 1.037719 1.581897 1.249646 6 1 0 0.668980 1.041780 2.121342 7 1 0 2.128107 1.575434 1.238440 8 1 0 0.666034 2.606234 1.255841 9 6 0 1.048335 -0.539873 -0.016178 10 1 0 0.678428 -1.038950 -0.912311 11 1 0 2.138533 -0.521588 -0.015360 12 1 0 0.684333 -1.054671 0.872644 13 6 0 1.045259 1.589297 -1.242848 14 1 0 0.684706 1.034029 -2.113210 15 1 0 2.137814 1.545337 -1.226286 16 6 0 0.593177 2.976150 -1.301897 17 7 0 0.222916 4.074732 -1.328702 18 7 0 0.531178 0.880348 0.007385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089740 0.000000 3 H 1.089636 1.788030 0.000000 4 H 1.090463 1.787104 1.789224 0.000000 5 C 2.474634 2.683881 2.699922 3.417689 0.000000 6 H 2.684523 2.431633 3.032822 3.674659 1.089747 7 H 3.417870 3.674717 3.695134 4.239862 1.090465 8 H 2.699817 3.031076 2.465786 3.695536 1.089704 9 C 2.470886 2.686997 3.414740 2.685263 2.470694 10 H 2.692033 3.031581 3.684390 2.444394 3.416429 11 H 3.416270 3.678631 4.240437 3.682534 2.690108 12 H 2.685605 2.439905 3.680264 3.019544 2.686727 13 C 2.491765 3.428682 2.722167 2.706500 2.492515 14 H 2.706509 3.688082 3.069328 2.461405 3.425430 15 H 3.425030 4.234671 3.717075 3.687437 2.709573 16 C 2.942416 3.932983 2.585042 3.284462 2.941416 17 N 3.679654 4.616006 3.006479 4.061999 3.677773 18 N 1.513851 2.124612 2.133749 2.132435 1.513923 6 7 8 9 10 6 H 0.000000 7 H 1.786996 0.000000 8 H 1.787908 1.788996 0.000000 9 C 2.685987 2.685981 3.414992 0.000000 10 H 3.678665 3.682703 4.241274 1.090396 0.000000 11 H 3.028069 2.443281 3.683405 1.090352 1.789998 12 H 2.440202 3.022539 3.680951 1.089734 1.785035 13 C 3.429159 2.707312 2.724228 2.457252 2.674229 14 H 4.234587 3.689184 3.717886 2.647061 2.395713 15 H 3.690211 2.464929 3.074507 2.645643 2.984448 16 C 3.932695 3.281970 2.585376 3.771293 4.034857 17 N 4.615254 4.057889 3.005446 4.868122 5.150789 18 N 2.124585 2.132796 2.134364 1.511632 2.133361 11 12 13 14 15 11 H 0.000000 12 H 1.785337 0.000000 13 C 2.675408 3.405310 0.000000 14 H 2.989069 3.643898 1.093550 0.000000 15 H 2.395522 3.643921 1.093565 1.777525 0.000000 16 C 4.034535 4.580879 1.459872 2.106760 2.106857 17 N 5.149818 5.600858 2.619353 3.174048 3.174140 18 N 2.132963 2.125189 1.526424 2.131692 2.132003 16 17 18 16 C 0.000000 17 N 1.159610 0.000000 18 N 2.471932 3.476240 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586894 -0.878672 1.243232 2 1 0 -1.418321 -1.582910 1.225563 3 1 0 0.361705 -1.414831 1.243109 4 1 0 -0.658414 -0.236136 2.121379 5 6 0 -0.585256 -0.895293 -1.231345 6 1 0 -1.417666 -1.598143 -1.206022 7 1 0 -0.654057 -0.264783 -2.118384 8 1 0 0.362519 -1.432975 -1.222610 9 6 0 -1.974748 0.739453 -0.006091 10 1 0 -2.026998 1.367223 0.883930 11 1 0 -2.026187 1.352940 -0.906010 12 1 0 -2.791730 0.018323 -0.000379 13 6 0 0.468455 1.001841 -0.005290 14 1 0 0.353926 1.632977 0.880374 15 1 0 0.353905 1.624243 -0.897129 16 6 0 1.776817 0.354226 -0.002018 17 7 0 2.805585 -0.180868 0.000649 18 7 0 -0.666860 -0.018454 0.000101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766219 1.7564849 1.7396165 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9060639390 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393769990 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66833 -14.51516 -10.47141 -10.42987 -10.42457 Alpha occ. eigenvalues -- -10.42455 -10.40308 -1.21469 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94006 -0.93737 -0.83532 -0.74401 -0.72368 Alpha occ. eigenvalues -- -0.71780 -0.66920 -0.65223 -0.61722 -0.60854 Alpha occ. eigenvalues -- -0.60036 -0.59334 -0.59176 -0.59113 -0.52555 Alpha occ. eigenvalues -- -0.50893 -0.50048 Alpha virt. eigenvalues -- -0.18184 -0.14120 -0.12382 -0.08297 -0.07807 Alpha virt. eigenvalues -- -0.07109 -0.06117 -0.04149 -0.03697 -0.03556 Alpha virt. eigenvalues -- -0.02094 -0.02025 -0.01672 0.00411 0.01292 Alpha virt. eigenvalues -- 0.02381 0.03359 0.03896 0.17185 0.27898 Alpha virt. eigenvalues -- 0.27956 0.28843 0.29386 0.34990 0.36062 Alpha virt. eigenvalues -- 0.39363 0.41889 0.44263 0.47141 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54751 0.57854 0.58817 Alpha virt. eigenvalues -- 0.60942 0.61922 0.63649 0.64201 0.66895 Alpha virt. eigenvalues -- 0.68196 0.68243 0.69545 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74513 0.77624 0.77823 0.80147 Alpha virt. eigenvalues -- 0.81859 0.82384 0.99769 1.02746 1.09795 Alpha virt. eigenvalues -- 1.24667 1.25275 1.26102 1.26322 1.29060 Alpha virt. eigenvalues -- 1.30681 1.34487 1.37107 1.45174 1.52357 Alpha virt. eigenvalues -- 1.55022 1.60002 1.60939 1.61384 1.63381 Alpha virt. eigenvalues -- 1.65754 1.66712 1.68697 1.68958 1.76403 Alpha virt. eigenvalues -- 1.77183 1.81550 1.82003 1.82646 1.83825 Alpha virt. eigenvalues -- 1.86011 1.86806 1.89065 1.89088 1.90520 Alpha virt. eigenvalues -- 1.90880 1.92018 1.94650 1.97167 2.07529 Alpha virt. eigenvalues -- 2.10269 2.11240 2.16829 2.20419 2.21359 Alpha virt. eigenvalues -- 2.31451 2.38786 2.40793 2.43279 2.43649 Alpha virt. eigenvalues -- 2.45529 2.46548 2.47904 2.49423 2.53349 Alpha virt. eigenvalues -- 2.61614 2.65557 2.67038 2.67443 2.71160 Alpha virt. eigenvalues -- 2.71237 2.73166 2.76829 2.80022 2.94406 Alpha virt. eigenvalues -- 2.99815 3.03126 3.03357 3.14997 3.19416 Alpha virt. eigenvalues -- 3.20222 3.21971 3.22348 3.23270 3.29892 Alpha virt. eigenvalues -- 3.31085 3.90475 3.97322 4.09731 4.30697 Alpha virt. eigenvalues -- 4.32281 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 -10.42457 1 1 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.91613 2 2S -0.00002 -0.00002 -0.00047 -0.00045 0.04617 3 2PX -0.00002 0.00000 -0.00008 0.00012 -0.00007 4 2PY 0.00015 0.00000 -0.00014 -0.00009 0.00048 5 2PZ -0.00021 0.00000 0.00000 0.00001 -0.00073 6 3S -0.00024 0.00011 0.00171 0.00150 -0.01505 7 3PX 0.00001 0.00004 0.00091 -0.00125 0.00004 8 3PY -0.00003 0.00003 0.00119 0.00095 -0.00037 9 3PZ 0.00008 -0.00002 -0.00021 -0.00015 0.00141 10 4XX 0.00001 -0.00001 -0.00014 -0.00009 -0.00809 11 4YY 0.00010 -0.00001 -0.00008 -0.00006 -0.00812 12 4ZZ 0.00019 -0.00001 -0.00011 -0.00011 -0.00824 13 4XY -0.00001 0.00000 0.00009 -0.00008 0.00001 14 4XZ 0.00001 0.00000 -0.00004 0.00006 -0.00001 15 4YZ -0.00014 0.00000 -0.00006 -0.00006 0.00007 16 2 H 1S -0.00002 0.00000 0.00003 -0.00014 0.00000 17 2S -0.00003 0.00001 0.00063 -0.00039 0.00246 18 3PX -0.00001 0.00000 0.00003 0.00007 -0.00012 19 3PY -0.00004 0.00000 0.00001 -0.00006 -0.00009 20 3PZ 0.00004 0.00000 0.00000 0.00000 -0.00008 21 3 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00001 22 2S -0.00001 -0.00004 -0.00036 0.00076 0.00251 23 3PX 0.00002 0.00001 -0.00007 -0.00003 0.00013 24 3PY -0.00003 0.00000 -0.00009 0.00001 -0.00005 25 3PZ 0.00004 0.00000 0.00001 0.00001 -0.00008 26 4 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00008 27 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00205 28 3PX 0.00000 0.00000 -0.00006 0.00008 -0.00002 29 3PY -0.00002 0.00000 -0.00006 -0.00004 0.00015 30 3PZ 0.00005 0.00000 0.00002 0.00002 0.00010 31 5 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.38318 32 2S -0.00003 -0.00002 -0.00046 -0.00045 -0.01961 33 2PX -0.00002 0.00000 -0.00008 0.00012 0.00003 34 2PY 0.00015 0.00000 -0.00014 -0.00009 -0.00015 35 2PZ 0.00021 0.00000 0.00000 -0.00001 -0.00039 36 3S -0.00024 0.00011 0.00170 0.00149 0.00745 37 3PX 0.00001 0.00004 0.00091 -0.00125 0.00004 38 3PY -0.00003 0.00003 0.00119 0.00095 -0.00040 39 3PZ -0.00008 0.00002 0.00019 0.00014 0.00152 40 4XX 0.00001 -0.00001 -0.00014 -0.00009 0.00328 41 4YY 0.00010 -0.00001 -0.00007 -0.00006 0.00328 42 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 0.00346 43 4XY -0.00001 0.00000 0.00009 -0.00008 0.00000 44 4XZ -0.00001 0.00000 0.00004 -0.00006 0.00000 45 4YZ 0.00015 0.00000 0.00006 0.00005 0.00001 46 6 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00011 47 2S -0.00003 0.00001 0.00063 -0.00039 -0.00138 48 3PX -0.00001 0.00000 0.00003 0.00007 0.00003 49 3PY -0.00004 0.00000 0.00001 -0.00006 0.00007 50 3PZ -0.00004 0.00000 0.00000 0.00000 -0.00009 51 7 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00007 52 2S -0.00005 -0.00001 -0.00043 -0.00049 -0.00041 53 3PX 0.00000 0.00000 -0.00006 0.00008 0.00001 54 3PY -0.00002 0.00000 -0.00006 -0.00004 -0.00007 55 3PZ -0.00005 0.00000 -0.00002 -0.00002 0.00005 56 8 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00010 57 2S -0.00001 -0.00004 -0.00035 0.00077 -0.00144 58 3PX 0.00002 0.00001 -0.00007 -0.00003 -0.00004 59 3PY -0.00003 0.00000 -0.00009 0.00001 0.00005 60 3PZ -0.00004 0.00000 -0.00001 -0.00001 -0.00009 61 9 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00044 62 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00019 63 2PX 0.00024 0.00000 -0.00007 0.00083 -0.00001 64 2PY -0.00014 0.00000 -0.00002 -0.00041 0.00004 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 66 3S -0.00008 -0.00002 0.00035 -0.01613 0.00084 67 3PX 0.00001 0.00000 0.00008 -0.00153 0.00014 68 3PY 0.00004 0.00001 0.00051 0.00048 -0.00044 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00148 70 4XX 0.00022 0.00000 0.00001 -0.00892 -0.00007 71 4YY 0.00007 0.00000 -0.00002 -0.00881 -0.00005 72 4ZZ 0.00001 0.00000 -0.00006 -0.00877 -0.00006 73 4XY -0.00013 0.00000 0.00008 0.00009 -0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00009 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00010 76 10 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00016 77 2S -0.00004 0.00000 -0.00039 0.00249 -0.00063 78 3PX -0.00004 0.00000 -0.00003 0.00007 0.00000 79 3PY 0.00003 0.00000 -0.00002 0.00009 0.00006 80 3PZ 0.00001 0.00000 0.00002 0.00016 -0.00005 81 11 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00010 82 2S -0.00004 0.00000 -0.00039 0.00250 0.00069 83 3PX -0.00004 0.00000 -0.00003 0.00007 -0.00001 84 3PY 0.00003 0.00000 -0.00002 0.00008 -0.00003 85 3PZ -0.00001 0.00000 -0.00002 -0.00016 -0.00001 86 12 H 1S -0.00002 0.00000 0.00003 -0.00006 -0.00008 87 2S -0.00003 0.00001 0.00016 0.00227 -0.00022 88 3PX -0.00006 0.00000 0.00001 -0.00008 -0.00001 89 3PY 0.00002 0.00000 -0.00003 -0.00017 0.00002 90 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00010 91 13 C 1S -0.00002 0.00004 0.99318 0.00003 0.00001 92 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00023 93 2PX -0.00019 0.00022 -0.00009 0.00013 0.00000 94 2PY -0.00016 -0.00012 -0.00079 -0.00004 0.00004 95 2PZ 0.00000 0.00000 0.00001 0.00000 -0.00019 96 3S 0.00040 -0.00145 -0.02388 -0.00166 0.00097 97 3PX 0.00013 -0.00027 -0.00239 -0.00319 0.00008 98 3PY -0.00017 0.00017 0.00321 0.00120 -0.00048 99 3PZ 0.00000 0.00000 -0.00002 -0.00001 0.00178 100 4XX 0.00016 0.00045 -0.00874 0.00002 -0.00007 101 4YY 0.00012 0.00016 -0.00864 -0.00008 -0.00004 102 4ZZ -0.00001 0.00006 -0.00849 -0.00006 -0.00006 103 4XY 0.00015 -0.00022 -0.00008 0.00006 0.00002 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00006 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00008 106 14 H 1S -0.00003 0.00004 0.00017 -0.00008 -0.00021 107 2S -0.00003 0.00008 0.00256 -0.00040 -0.00075 108 3PX 0.00003 0.00000 0.00001 0.00012 -0.00002 109 3PY 0.00005 0.00000 -0.00001 -0.00003 0.00008 110 3PZ 0.00001 0.00000 0.00019 0.00003 -0.00004 111 15 H 1S -0.00003 0.00004 0.00017 -0.00008 0.00015 112 2S -0.00003 0.00008 0.00255 -0.00040 0.00080 113 3PX 0.00003 0.00000 0.00001 0.00012 0.00001 114 3PY 0.00005 0.00000 -0.00001 -0.00003 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-0.002721 0.003103 0.000011 -0.000381 5 C 0.388595 0.387876 -0.043513 0.003738 -0.002929 -0.003017 6 H -0.022782 -0.020536 -0.002934 0.000032 -0.000407 0.002963 7 H 0.497693 -0.021629 -0.002732 0.000011 0.003110 -0.000376 8 H -0.021629 0.469175 0.003514 -0.000174 0.000026 -0.000007 9 C -0.002732 0.003514 4.926283 0.389346 0.389376 0.391929 10 H 0.000011 -0.000174 0.389346 0.496005 -0.023087 -0.022269 11 H 0.003110 0.000026 0.389376 -0.023087 0.495960 -0.022230 12 H -0.000376 -0.000007 0.391929 -0.022269 -0.022230 0.488256 13 C -0.001287 -0.006126 -0.045880 -0.003086 -0.003111 0.003613 14 H 0.000016 0.000102 -0.002258 0.003455 -0.000467 -0.000018 15 H 0.003106 -0.000253 -0.002236 -0.000475 0.003458 -0.000017 16 C -0.001209 0.009677 0.004184 0.000129 0.000123 -0.000215 17 N -0.000020 0.002227 -0.000043 0.000001 0.000001 0.000000 18 N -0.029728 -0.027970 0.234935 -0.028728 -0.028754 -0.028026 13 14 15 16 17 18 1 C -0.042367 -0.002925 0.003578 -0.005739 -0.001580 0.229770 2 H 0.003880 -0.000046 -0.000145 0.000175 0.000025 -0.028168 3 H -0.006134 -0.000260 0.000103 0.009697 0.002224 -0.028016 4 H -0.001318 0.003129 0.000016 -0.001200 -0.000019 -0.029755 5 C -0.042311 0.003577 -0.002912 -0.005706 -0.001585 0.229795 6 H 0.003877 -0.000144 -0.000047 0.000177 0.000025 -0.028171 7 H -0.001287 0.000016 0.003106 -0.001209 -0.000020 -0.029728 8 H -0.006126 0.000102 -0.000253 0.009677 0.002227 -0.027970 9 C -0.045880 -0.002258 -0.002236 0.004184 -0.000043 0.234935 10 H -0.003086 0.003455 -0.000475 0.000129 0.000001 -0.028728 11 H -0.003111 -0.000467 0.003458 0.000123 0.000001 -0.028754 12 H 0.003613 -0.000018 -0.000017 -0.000215 0.000000 -0.028026 13 C 5.056644 0.386221 0.386237 0.258798 -0.080177 0.221297 14 H 0.386221 0.471645 -0.020933 -0.029236 -0.000373 -0.031027 15 H 0.386237 -0.020933 0.471606 -0.029255 -0.000376 -0.031011 16 C 0.258798 -0.029236 -0.029255 4.680630 0.792362 -0.037578 17 N -0.080177 -0.000373 -0.000376 0.792362 6.682830 -0.001096 18 N 0.221297 -0.031027 -0.031011 -0.037578 -0.001096 6.853334 Mulliken charges: 1 1 C -0.208114 2 H 0.187506 3 H 0.204405 4 H 0.183632 5 C -0.208180 6 H 0.187490 7 H 0.183699 8 H 0.204445 9 C -0.194335 10 H 0.185307 11 H 0.185323 12 H 0.189840 13 C -0.088770 14 H 0.219543 15 H 0.219554 16 C 0.354185 17 N -0.394427 18 N -0.411104 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367430 5 C 0.367455 9 C 0.366135 13 C 0.350327 16 C 0.354185 17 N -0.394427 18 N -0.411104 Electronic spatial extent (au): = 802.2019 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6747 Y= 1.0112 Z= -0.0049 Tot= 5.7641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9018 YY= -33.6705 ZZ= -34.6188 XY= 1.8543 XZ= -0.0091 YZ= -0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5048 YY= 2.7266 ZZ= 1.7782 XY= 1.8543 XZ= -0.0091 YZ= -0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.0488 YYY= 1.2390 ZZZ= 0.0173 XYY= -5.5321 XXY= 5.1566 XXZ= -0.0239 XZZ= -5.7464 YZZ= -0.9935 YYZ= -0.0233 XYZ= 0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2058 YYYY= -189.6239 ZZZZ= -178.0361 XXXY= 9.8206 XXXZ= -0.0361 YYYX= 3.0989 YYYZ= 0.1267 ZZZX= -0.0057 ZZZY= -0.0757 XXYY= -126.9006 XXZZ= -134.7289 YYZZ= -55.9525 XXYZ= -0.0626 YYXZ= -0.0231 ZZXY= 0.0609 N-N= 3.159060639390D+02 E-N=-1.330070967771D+03 KE= 3.033942296672D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668331 21.960815 2 O -14.515159 21.963301 3 O -10.471406 15.887317 4 O -10.429871 15.884226 5 O -10.424566 15.884571 6 O -10.424553 15.883174 7 O -10.403079 15.874282 8 O -1.214687 1.767754 9 O -1.078765 2.253439 10 O -0.972401 1.571579 11 O -0.940058 1.425634 12 O -0.937370 1.421711 13 O -0.835321 1.536461 14 O -0.744008 1.384177 15 O -0.723676 1.201421 16 O -0.717798 1.173921 17 O -0.669200 1.321175 18 O -0.652227 1.056785 19 O -0.617223 1.177118 20 O -0.608544 1.206025 21 O -0.600363 1.270073 22 O -0.593335 1.181604 23 O -0.591761 1.246148 24 O -0.591134 1.178873 25 O -0.525548 2.046999 26 O -0.508927 1.479356 27 O -0.500479 1.459177 28 V -0.181843 1.690736 29 V -0.141195 1.515105 30 V -0.123816 1.241494 31 V -0.082966 1.576120 32 V -0.078067 1.435638 33 V -0.071088 1.592085 34 V -0.061168 1.452809 35 V -0.041491 1.283723 36 V -0.036967 1.206267 37 V -0.035561 1.382646 38 V -0.020944 0.990668 39 V -0.020248 1.149304 40 V -0.016719 1.457395 41 V 0.004107 1.340131 42 V 0.012924 1.885087 43 V 0.023807 1.118500 44 V 0.033590 1.132157 45 V 0.038962 1.695151 46 V 0.171850 1.422123 47 V 0.278982 1.736877 48 V 0.279561 1.763177 49 V 0.288430 1.831384 50 V 0.293864 1.791423 51 V 0.349904 2.150629 52 V 0.360621 2.219418 53 V 0.393628 2.048385 54 V 0.418891 1.876365 55 V 0.442629 1.889584 56 V 0.471414 2.233806 57 V 0.490420 2.240097 58 V 0.519985 1.883260 59 V 0.526432 2.607381 60 V 0.547512 2.502203 61 V 0.578541 2.330446 62 V 0.588167 2.403938 63 V 0.609416 2.541917 64 V 0.619221 2.195737 65 V 0.636489 2.376260 66 V 0.642013 2.202093 67 V 0.668955 2.491513 68 V 0.681961 2.119726 69 V 0.682434 2.229231 70 V 0.695451 2.260450 71 V 0.714808 2.541047 72 V 0.726554 2.381241 73 V 0.732806 2.464247 74 V 0.745132 2.345403 75 V 0.776240 2.508344 76 V 0.778226 2.644736 77 V 0.801470 2.417304 78 V 0.818591 3.490945 79 V 0.823841 2.293315 80 V 0.997686 2.417572 81 V 1.027460 2.361886 82 V 1.097953 2.726252 83 V 1.246672 2.456890 84 V 1.252753 2.638992 85 V 1.261024 2.519428 86 V 1.263220 2.563019 87 V 1.290605 2.562855 88 V 1.306805 2.577420 89 V 1.344868 2.648055 90 V 1.371072 2.654139 91 V 1.451742 2.820308 92 V 1.523566 2.940779 93 V 1.550225 3.161856 94 V 1.600022 3.231790 95 V 1.609392 3.164494 96 V 1.613836 3.155320 97 V 1.633813 2.951347 98 V 1.657539 3.335220 99 V 1.667117 3.289737 100 V 1.686968 3.372744 101 V 1.689584 3.090529 102 V 1.764029 3.075215 103 V 1.771827 3.178075 104 V 1.815503 2.887037 105 V 1.820026 3.056504 106 V 1.826464 2.875583 107 V 1.838251 3.141159 108 V 1.860106 3.205368 109 V 1.868057 3.299700 110 V 1.890650 3.264823 111 V 1.890884 3.368917 112 V 1.905195 3.354912 113 V 1.908800 3.392797 114 V 1.920181 3.184872 115 V 1.946505 3.321897 116 V 1.971674 3.582523 117 V 2.075288 3.269823 118 V 2.102686 3.508272 119 V 2.112397 3.502353 120 V 2.168294 3.522300 121 V 2.204194 3.374417 122 V 2.213588 3.366024 123 V 2.314511 3.574183 124 V 2.387855 3.698988 125 V 2.407928 3.722953 126 V 2.432792 3.733110 127 V 2.436489 3.607736 128 V 2.455291 3.595563 129 V 2.465475 3.665099 130 V 2.479037 3.830367 131 V 2.494235 3.929983 132 V 2.533492 3.914967 133 V 2.616135 4.493452 134 V 2.655574 3.792805 135 V 2.670383 3.904585 136 V 2.674427 3.899486 137 V 2.711598 4.080642 138 V 2.712371 4.107200 139 V 2.731660 4.214951 140 V 2.768289 4.285457 141 V 2.800217 4.289709 142 V 2.944062 5.217536 143 V 2.998152 5.257842 144 V 3.031265 4.966966 145 V 3.033566 4.946436 146 V 3.149969 5.539262 147 V 3.194156 5.054462 148 V 3.202222 5.058137 149 V 3.219710 5.088092 150 V 3.223480 5.112002 151 V 3.232703 5.216095 152 V 3.298922 5.172151 153 V 3.310850 5.146226 154 V 3.904754 10.327356 155 V 3.973219 10.477704 156 V 4.097314 10.384846 157 V 4.306968 10.109491 158 V 4.322811 10.125500 159 V 4.335521 10.131174 160 V 4.544496 10.579202 Total kinetic energy from orbitals= 3.033942296672D+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)]+ MOs Storage needed: 77950 in NPA, 103219 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.30174 2 C 1 S Val( 2S) 1.11896 -0.48845 3 C 1 S Ryd( 3S) 0.00134 1.10059 4 C 1 S Ryd( 4S) 0.00001 4.12378 5 C 1 px Val( 2p) 1.29632 -0.31276 6 C 1 px Ryd( 3p) 0.00298 0.51953 7 C 1 py Val( 2p) 1.12374 -0.29956 8 C 1 py Ryd( 3p) 0.00327 0.48197 9 C 1 pz Val( 2p) 0.93530 -0.28492 10 C 1 pz Ryd( 3p) 0.00335 0.43077 11 C 1 dxy Ryd( 3d) 0.00088 2.32168 12 C 1 dxz Ryd( 3d) 0.00017 1.84507 13 C 1 dyz Ryd( 3d) 0.00134 2.18520 14 C 1 dx2y2 Ryd( 3d) 0.00046 1.97458 15 C 1 dz2 Ryd( 3d) 0.00086 2.14113 16 H 2 S Val( 1S) 0.72529 -0.09954 17 H 2 S Ryd( 2S) 0.00048 0.46690 18 H 2 px Ryd( 2p) 0.00022 2.54476 19 H 2 py Ryd( 2p) 0.00022 2.42904 20 H 2 pz Ryd( 2p) 0.00005 2.10589 21 H 3 S Val( 1S) 0.71687 -0.09018 22 H 3 S Ryd( 2S) 0.00062 0.50405 23 H 3 px Ryd( 2p) 0.00030 2.67000 24 H 3 py Ryd( 2p) 0.00016 2.32624 25 H 3 pz Ryd( 2p) 0.00005 2.11647 26 H 4 S Val( 1S) 0.72953 -0.10258 27 H 4 S Ryd( 2S) 0.00050 0.46724 28 H 4 px Ryd( 2p) 0.00006 2.16572 29 H 4 py Ryd( 2p) 0.00012 2.34754 30 H 4 pz Ryd( 2p) 0.00033 2.56399 31 C 5 S Cor( 1S) 1.99946 -10.30175 32 C 5 S Val( 2S) 1.11895 -0.48845 33 C 5 S Ryd( 3S) 0.00134 1.10028 34 C 5 S Ryd( 4S) 0.00001 4.12383 35 C 5 px Val( 2p) 1.29630 -0.31276 36 C 5 px Ryd( 3p) 0.00298 0.51962 37 C 5 py Val( 2p) 1.11719 -0.29905 38 C 5 py Ryd( 3p) 0.00328 0.48046 39 C 5 pz Val( 2p) 0.94200 -0.28540 40 C 5 pz Ryd( 3p) 0.00334 0.43237 41 C 5 dxy Ryd( 3d) 0.00088 2.32158 42 C 5 dxz Ryd( 3d) 0.00017 1.84532 43 C 5 dyz Ryd( 3d) 0.00135 2.18296 44 C 5 dx2y2 Ryd( 3d) 0.00047 1.97246 45 C 5 dz2 Ryd( 3d) 0.00084 2.14511 46 H 6 S Val( 1S) 0.72529 -0.09955 47 H 6 S Ryd( 2S) 0.00048 0.46693 48 H 6 px Ryd( 2p) 0.00022 2.54562 49 H 6 py Ryd( 2p) 0.00022 2.42717 50 H 6 pz Ryd( 2p) 0.00005 2.10693 51 H 7 S Val( 1S) 0.72948 -0.10251 52 H 7 S Ryd( 2S) 0.00050 0.46713 53 H 7 px Ryd( 2p) 0.00006 2.16567 54 H 7 py Ryd( 2p) 0.00012 2.33819 55 H 7 pz Ryd( 2p) 0.00033 2.57369 56 H 8 S Val( 1S) 0.71679 -0.09017 57 H 8 S Ryd( 2S) 0.00062 0.50405 58 H 8 px Ryd( 2p) 0.00030 2.66901 59 H 8 py Ryd( 2p) 0.00016 2.32641 60 H 8 pz Ryd( 2p) 0.00005 2.11702 61 C 9 S Cor( 1S) 1.99946 -10.30720 62 C 9 S Val( 2S) 1.11685 -0.49285 63 C 9 S Ryd( 3S) 0.00127 1.11984 64 C 9 S Ryd( 4S) 0.00001 4.12125 65 C 9 px Val( 2p) 0.90273 -0.28771 66 C 9 px Ryd( 3p) 0.00338 0.42960 67 C 9 py Val( 2p) 1.16294 -0.30780 68 C 9 py Ryd( 3p) 0.00327 0.48278 69 C 9 pz Val( 2p) 1.28862 -0.31674 70 C 9 pz Ryd( 3p) 0.00302 0.51318 71 C 9 dxy Ryd( 3d) 0.00123 2.19095 72 C 9 dxz Ryd( 3d) 0.00017 1.85128 73 C 9 dyz Ryd( 3d) 0.00094 2.31900 74 C 9 dx2y2 Ryd( 3d) 0.00047 1.93863 75 C 9 dz2 Ryd( 3d) 0.00092 2.16092 76 H 10 S Val( 1S) 0.72825 -0.10603 77 H 10 S Ryd( 2S) 0.00051 0.46550 78 H 10 px Ryd( 2p) 0.00006 2.10096 79 H 10 py Ryd( 2p) 0.00018 2.37060 80 H 10 pz Ryd( 2p) 0.00026 2.59262 81 H 11 S Val( 1S) 0.72826 -0.10600 82 H 11 S Ryd( 2S) 0.00051 0.46555 83 H 11 px Ryd( 2p) 0.00006 2.10113 84 H 11 py Ryd( 2p) 0.00018 2.36041 85 H 11 pz Ryd( 2p) 0.00026 2.60281 86 H 12 S Val( 1S) 0.72217 -0.10116 87 H 12 S Ryd( 2S) 0.00046 0.46222 88 H 12 px Ryd( 2p) 0.00029 2.50053 89 H 12 py Ryd( 2p) 0.00015 2.41859 90 H 12 pz Ryd( 2p) 0.00006 2.15940 91 C 13 S Cor( 1S) 1.99915 -10.34207 92 C 13 S Val( 2S) 1.05529 -0.47726 93 C 13 S Ryd( 3S) 0.00201 1.23104 94 C 13 S Ryd( 4S) 0.00004 4.18097 95 C 13 px Val( 2p) 0.92134 -0.31016 96 C 13 px Ryd( 3p) 0.00333 0.47123 97 C 13 py Val( 2p) 1.04675 -0.32370 98 C 13 py Ryd( 3p) 0.00184 0.45361 99 C 13 pz Val( 2p) 1.31921 -0.34819 100 C 13 pz Ryd( 3p) 0.00431 0.69601 101 C 13 dxy Ryd( 3d) 0.00140 2.07494 102 C 13 dxz Ryd( 3d) 0.00037 1.82423 103 C 13 dyz Ryd( 3d) 0.00100 2.29062 104 C 13 dx2y2 Ryd( 3d) 0.00065 1.95687 105 C 13 dz2 Ryd( 3d) 0.00095 2.10095 106 H 14 S Val( 1S) 0.68974 -0.10789 107 H 14 S Ryd( 2S) 0.00091 0.44787 108 H 14 px Ryd( 2p) 0.00006 2.16054 109 H 14 py Ryd( 2p) 0.00019 2.38198 110 H 14 pz Ryd( 2p) 0.00027 2.58827 111 H 15 S Val( 1S) 0.68971 -0.10785 112 H 15 S Ryd( 2S) 0.00091 0.44771 113 H 15 px Ryd( 2p) 0.00006 2.16024 114 H 15 py Ryd( 2p) 0.00018 2.37635 115 H 15 pz Ryd( 2p) 0.00027 2.59378 116 C 16 S Cor( 1S) 1.99940 -10.27353 117 C 16 S Val( 2S) 0.83804 -0.32312 118 C 16 S Ryd( 3S) 0.00738 0.93426 119 C 16 S Ryd( 4S) 0.00029 3.48948 120 C 16 px Val( 2p) 0.99191 -0.15439 121 C 16 px Ryd( 3p) 0.01578 0.56762 122 C 16 py Val( 2p) 0.97789 -0.24500 123 C 16 py Ryd( 3p) 0.00534 0.53276 124 C 16 pz Val( 2p) 0.95090 -0.27664 125 C 16 pz Ryd( 3p) 0.00233 0.46879 126 C 16 dxy Ryd( 3d) 0.00047 2.51507 127 C 16 dxz Ryd( 3d) 0.00055 2.09250 128 C 16 dyz Ryd( 3d) 0.00028 1.73459 129 C 16 dx2y2 Ryd( 3d) 0.00058 2.37284 130 C 16 dz2 Ryd( 3d) 0.00019 1.95617 131 N 17 S Cor( 1S) 1.99966 -14.24951 132 N 17 S Val( 2S) 1.59681 -0.75083 133 N 17 S Ryd( 3S) 0.00415 1.73392 134 N 17 S Ryd( 4S) 0.00000 3.91902 135 N 17 px Val( 2p) 1.39903 -0.33177 136 N 17 px Ryd( 3p) 0.00154 0.64312 137 N 17 py Val( 2p) 1.11083 -0.31116 138 N 17 py Ryd( 3p) 0.00093 0.64928 139 N 17 pz Val( 2p) 1.05916 -0.30481 140 N 17 pz Ryd( 3p) 0.00023 0.65135 141 N 17 dxy Ryd( 3d) 0.00411 2.03427 142 N 17 dxz Ryd( 3d) 0.00350 1.69262 143 N 17 dyz Ryd( 3d) 0.00082 1.61290 144 N 17 dx2y2 Ryd( 3d) 0.00407 1.86797 145 N 17 dz2 Ryd( 3d) 0.00137 1.78351 146 N 18 S Cor( 1S) 1.99950 -14.50010 147 N 18 S Val( 2S) 1.25954 -0.83728 148 N 18 S Ryd( 3S) 0.00071 1.53825 149 N 18 S Ryd( 4S) 0.00001 3.83142 150 N 18 px Val( 2p) 1.32830 -0.51445 151 N 18 px Ryd( 3p) 0.00033 0.76752 152 N 18 py Val( 2p) 1.33981 -0.51463 153 N 18 py Ryd( 3p) 0.00044 0.79829 154 N 18 pz Val( 2p) 1.35550 -0.51535 155 N 18 pz Ryd( 3p) 0.00039 0.82622 156 N 18 dxy Ryd( 3d) 0.00110 2.10126 157 N 18 dxz Ryd( 3d) 0.00070 1.70619 158 N 18 dyz Ryd( 3d) 0.00101 2.11370 159 N 18 dx2y2 Ryd( 3d) 0.00070 1.80866 160 N 18 dz2 Ryd( 3d) 0.00103 2.01856 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48845 1.99946 4.47431 0.01468 6.48845 H 2 0.27373 0.00000 0.72529 0.00098 0.72627 H 3 0.28200 0.00000 0.71687 0.00113 0.71800 H 4 0.26946 0.00000 0.72953 0.00101 0.73054 C 5 -0.48857 1.99946 4.47444 0.01467 6.48857 H 6 0.27373 0.00000 0.72529 0.00098 0.72627 H 7 0.26952 0.00000 0.72948 0.00101 0.73048 H 8 0.28208 0.00000 0.71679 0.00113 0.71792 C 9 -0.48529 1.99946 4.47115 0.01468 6.48529 H 10 0.27073 0.00000 0.72825 0.00102 0.72927 H 11 0.27072 0.00000 0.72826 0.00101 0.72928 H 12 0.27687 0.00000 0.72217 0.00096 0.72313 C 13 -0.35763 1.99915 4.34259 0.01589 6.35763 H 14 0.30883 0.00000 0.68974 0.00143 0.69117 H 15 0.30886 0.00000 0.68971 0.00143 0.69114 C 16 0.20867 1.99940 3.75874 0.03319 5.79133 N 17 -0.18622 1.99966 5.16582 0.02074 7.18622 N 18 -0.28904 1.99950 5.28314 0.00641 7.28904 ======================================================================= * Total * 1.00000 13.99608 39.87159 0.13233 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87159 ( 99.6790% of 40) Natural Minimal Basis 53.86767 ( 99.7549% of 54) Natural Rydberg Basis 0.13233 ( 0.2451% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.72) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.72) 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( 0.72) C 13 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 14 1S( 0.69) H 15 1S( 0.69) C 16 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 17 [core]2S( 1.60)2p( 3.57)3d( 0.01) N 18 [core]2S( 1.26)2p( 4.02) 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 0.23957 ( 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. (1.98975) BD ( 1) C 1 - H 2 ( 63.66%) 0.7979* C 1 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.6587 -0.0134 0.5467 0.0060 0.0275 -0.0221 -0.0185 -0.0039 -0.0033 -0.0058 0.0110 ( 36.34%) 0.6028* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0160 -0.0164 0.0033 2. (1.98995) BD ( 1) C 1 - H 3 ( 64.13%) 0.8008* C 1 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 0.7483 -0.0135 -0.4118 -0.0087 -0.0145 0.0227 -0.0149 -0.0038 0.0021 0.0121 -0.0111 ( 35.87%) 0.5989* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0192 0.0130 -0.0034 3. (1.99102) BD ( 1) C 1 - H 4 ( 63.48%) 0.7967* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.0575 0.0020 0.5194 -0.0249 0.6795 0.0119 -0.0019 -0.0023 0.0200 -0.0091 0.0063 ( 36.52%) 0.6043* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0012 -0.0098 -0.0210 4. (1.98447) BD ( 1) C 1 - N 18 ( 33.12%) 0.5755* C 1 s( 20.22%)p 3.94( 79.61%)d 0.01( 0.17%) -0.0003 -0.4490 0.0244 -0.0023 0.0433 0.0037 -0.5093 -0.0213 0.7303 0.0329 0.0018 -0.0029 0.0334 0.0115 -0.0208 ( 66.88%) 0.8178* N 18 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.0504 0.0011 0.4890 0.0009 -0.7103 0.0008 0.0010 -0.0018 0.0139 0.0044 -0.0093 5. (1.98974) BD ( 1) C 5 - H 6 ( 63.66%) 0.7979* C 5 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.6596 0.0134 -0.5454 -0.0063 0.0335 -0.0220 0.0184 -0.0041 -0.0034 0.0059 -0.0110 ( 36.34%) 0.6028* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0160 0.0164 0.0031 6. (1.99103) BD ( 1) C 5 - H 7 ( 63.48%) 0.7968* C 5 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.0555 0.0020 0.5103 -0.0250 -0.6866 -0.0115 -0.0018 0.0023 -0.0200 -0.0088 0.0067 ( 36.52%) 0.6043* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0011 -0.0095 0.0211 7. (1.98996) BD ( 1) C 5 - H 8 ( 64.14%) 0.8009* C 5 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 0.7476 -0.0135 -0.4126 -0.0089 0.0215 -0.0226 -0.0149 0.0040 -0.0023 0.0120 -0.0110 ( 35.86%) 0.5988* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0192 0.0131 0.0032 8. (1.98448) BD ( 1) C 5 - N 18 ( 33.12%) 0.5755* C 5 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 -0.0440 -0.0037 0.5191 0.0218 0.7232 0.0326 -0.0018 -0.0029 0.0337 -0.0119 0.0200 ( 66.88%) 0.8178* N 18 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 0.0516 -0.0011 -0.4984 -0.0009 -0.7036 0.0008 -0.0011 -0.0019 0.0140 -0.0046 0.0090 9. (1.99104) BD ( 1) C 9 - H 10 ( 63.55%) 0.7972* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.0233 -0.0248 0.4892 0.0044 0.7029 -0.0117 0.0018 0.0020 0.0178 -0.0058 0.0130 ( 36.45%) 0.6037* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0052 -0.0142 -0.0176 10. (1.99103) BD ( 1) C 9 - H 11 ( 63.55%) 0.7972* C 9 s( 26.48%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.0230 -0.0248 0.4780 0.0046 -0.7106 0.0116 0.0018 -0.0021 -0.0175 -0.0055 0.0135 ( 36.45%) 0.6037* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0052 -0.0139 0.0178 11. (1.98975) BD ( 1) C 9 - H 12 ( 63.82%) 0.7988* C 9 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.6317 -0.0112 -0.5785 0.0241 0.0045 -0.0002 0.0196 -0.0002 -0.0002 -0.0024 -0.0110 ( 36.18%) 0.6015* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0197 0.0122 -0.0001 12. (1.98350) BD ( 1) C 9 - N 18 ( 33.36%) 0.5776* C 9 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 -0.7719 -0.0313 0.4420 0.0219 -0.0037 -0.0002 0.0302 -0.0003 0.0002 -0.0178 0.0207 ( 66.64%) 0.8163* N 18 s( 25.21%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5021 -0.0001 0.0000 0.7473 0.0013 -0.4347 0.0041 0.0035 0.0000 0.0136 -0.0001 0.0001 -0.0068 0.0094 13. (1.97039) BD ( 1) C 13 - H 14 ( 65.40%) 0.8087* C 13 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 -0.0962 0.0139 0.4822 0.0126 0.7043 -0.0194 -0.0025 -0.0019 0.0162 -0.0037 0.0131 ( 34.60%) 0.5882* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0007 -0.0153 -0.0179 14. (1.97040) BD ( 1) C 13 - H 15 ( 65.40%) 0.8087* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5110 0.0071 -0.0006 -0.0962 0.0139 0.4751 0.0128 -0.7090 0.0193 -0.0025 0.0019 -0.0160 -0.0036 0.0133 ( 34.60%) 0.5882* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0007 -0.0152 0.0181 15. (1.98885) BD ( 1) C 13 - C 16 ( 51.35%) 0.7166* C 13 s( 27.01%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5196 -0.0093 0.0016 0.7524 0.0109 -0.4036 0.0128 0.0020 -0.0001 -0.0205 0.0001 -0.0001 0.0105 -0.0126 ( 48.65%) 0.6975* C 16 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 0.7202 0.0407 0.0020 -0.6222 0.0128 0.3031 0.0093 -0.0015 -0.0001 -0.0114 0.0001 0.0000 0.0124 -0.0105 16. (1.97747) BD ( 1) C 13 - N 18 ( 35.48%) 0.5956* C 13 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0204 0.0000 -0.6428 -0.0249 -0.6135 -0.0174 0.0031 0.0000 0.0320 -0.0002 -0.0002 -0.0011 -0.0197 ( 64.52%) 0.8033* N 18 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 0.4907 -0.0010 0.0003 0.6601 -0.0021 0.5683 0.0037 -0.0032 0.0000 0.0166 -0.0001 -0.0001 0.0024 -0.0097 17. (1.99595) BD ( 1) C 16 - N 17 ( 42.68%) 0.6533* C 16 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 0.6290 0.0592 -0.3470 -0.0265 0.0018 0.0001 -0.0114 0.0001 0.0000 0.0068 -0.0084 ( 57.32%) 0.7571* N 17 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 -0.6637 -0.0069 0.3230 0.0044 -0.0016 0.0000 -0.0412 0.0002 -0.0001 0.0315 -0.0303 18. (1.98640) BD ( 2) C 16 - N 17 ( 47.13%) 0.6865* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0052 -0.0001 0.9996 -0.0159 0.0001 0.0193 -0.0133 0.0001 0.0001 ( 52.87%) 0.7271* N 17 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0051 0.0001 0.9978 0.0143 -0.0003 -0.0574 0.0278 -0.0002 -0.0002 19. (1.96826) BD ( 3) C 16 - N 17 ( 49.36%) 0.7026* C 16 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 0.4601 -0.0087 0.8868 -0.0209 -0.0046 0.0001 0.0102 -0.0001 0.0001 0.0174 0.0011 ( 50.64%) 0.7116* N 17 s( 0.03%)p99.99( 99.57%)d15.40( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4497 0.0058 0.8906 0.0143 -0.0046 -0.0001 -0.0386 0.0002 -0.0003 -0.0506 0.0003 20. (1.99945) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99945) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99915) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99940) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99965) CR ( 1) N 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 0.0004 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99950) CR ( 1) N 18 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.96784) LP ( 1) N 17 s( 54.91%)p 0.82( 45.03%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 0.5930 -0.0232 -0.3128 0.0146 0.0016 -0.0001 0.0181 -0.0001 0.0000 -0.0133 0.0125 28. (0.00309) RY*( 1) C 1 s( 0.07%)p99.99( 91.05%)d99.99( 8.88%) 0.0000 -0.0007 0.0266 -0.0018 0.0028 0.1119 -0.0160 -0.7905 -0.0127 -0.5222 0.0272 -0.0285 0.1325 0.0618 0.2566 29. (0.00283) RY*( 2) C 1 s( 0.01%)p 1.00( 91.02%)d 0.10( 8.97%) 0.0000 -0.0015 0.0074 -0.0035 -0.0226 -0.9460 -0.0032 -0.1186 0.0005 -0.0281 -0.2302 0.1838 0.0194 0.0491 0.0120 30. (0.00149) RY*( 3) C 1 s( 59.58%)p 0.65( 38.82%)d 0.03( 1.60%) 0.0000 -0.0069 0.7718 0.0035 -0.0031 0.0225 0.0266 -0.3272 -0.0379 0.5277 0.0182 -0.0045 -0.1135 -0.0337 0.0403 31. (0.00029) RY*( 4) C 1 s( 37.63%)p 1.56( 58.70%)d 0.10( 3.67%) 0.0000 0.0168 0.5869 0.1776 0.0013 -0.0357 -0.0198 0.4302 0.0293 -0.6320 -0.0070 -0.0021 -0.1505 -0.0750 0.0915 32. (0.00002) RY*( 5) C 1 s( 0.73%)p 7.77( 5.65%)d99.99( 93.62%) 33. (0.00002) RY*( 6) C 1 s( 0.15%)p22.28( 3.23%)d99.99( 96.62%) 34. (0.00002) RY*( 7) C 1 s( 3.50%)p 0.72( 2.53%)d26.82( 93.96%) 35. (0.00001) RY*( 8) C 1 s( 1.05%)p 0.72( 0.76%)d93.69( 98.19%) 36. (0.00002) RY*( 9) C 1 s( 3.72%)p 1.67( 6.22%)d24.22( 90.06%) 37. (0.00000) RY*(10) C 1 s( 93.54%)p 0.03( 2.37%)d 0.04( 4.09%) 38. (0.00048) RY*( 1) H 2 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0276 -0.0325 0.0120 39. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 40. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 41. (0.00000) RY*( 4) H 2 s( 0.25%)p99.99( 99.75%) 42. (0.00062) RY*( 1) H 3 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0123 -0.0357 0.0169 43. (0.00006) RY*( 2) H 3 s( 0.12%)p99.99( 99.88%) 44. (0.00005) RY*( 3) H 3 s( 0.02%)p99.99( 99.98%) 45. (0.00001) RY*( 4) H 3 s( 0.09%)p99.99( 99.91%) 46. (0.00050) RY*( 1) H 4 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0011 0.0113 0.0406 47. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 50. (0.00309) RY*( 1) C 5 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0263 -0.0017 0.0030 0.1173 -0.0158 -0.7826 0.0129 0.5329 0.0293 0.0285 -0.1255 0.0632 0.2595 51. (0.00283) RY*( 2) C 5 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0063 -0.0036 -0.0226 -0.9453 -0.0032 -0.1227 -0.0004 0.0328 -0.2324 -0.1805 -0.0197 0.0499 0.0136 52. (0.00148) RY*( 3) C 5 s( 59.55%)p 0.65( 38.85%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0034 -0.0031 0.0217 0.0271 -0.3348 0.0376 -0.5232 0.0178 0.0037 0.1139 -0.0351 0.0378 53. (0.00029) RY*( 4) C 5 s( 37.66%)p 1.56( 58.66%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 0.0013 -0.0365 -0.0202 0.4385 -0.0290 0.6259 -0.0072 0.0018 0.1516 -0.0771 0.0883 54. (0.00002) RY*( 5) C 5 s( 0.72%)p 7.97( 5.76%)d99.99( 93.52%) 55. (0.00002) RY*( 6) C 5 s( 0.14%)p22.71( 3.12%)d99.99( 96.74%) 56. (0.00002) RY*( 7) C 5 s( 3.58%)p 0.65( 2.34%)d26.24( 94.08%) 57. (0.00001) RY*( 8) C 5 s( 1.09%)p 0.73( 0.79%)d89.74( 98.11%) 58. (0.00002) RY*( 9) C 5 s( 3.61%)p 1.77( 6.37%)d24.96( 90.02%) 59. (0.00000) RY*(10) C 5 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.09%) 60. (0.00048) RY*( 1) H 6 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0275 -0.0327 -0.0118 61. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 62. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 63. (0.00000) RY*( 4) H 6 s( 0.25%)p99.99( 99.75%) 64. (0.00050) RY*( 1) H 7 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0015 0.0105 -0.0408 65. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 68. (0.00062) RY*( 1) H 8 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0125 -0.0359 -0.0166 69. (0.00006) RY*( 2) H 8 s( 0.13%)p99.99( 99.87%) 70. (0.00005) RY*( 3) H 8 s( 0.02%)p99.99( 99.98%) 71. (0.00001) RY*( 4) H 8 s( 0.09%)p99.99( 99.91%) 72. (0.00310) RY*( 1) C 9 s( 0.00%)p 1.00( 91.11%)d 0.10( 8.89%) 0.0000 0.0025 0.0058 -0.0008 0.0135 0.4836 0.0191 0.8226 0.0000 0.0010 0.1830 0.0003 -0.0007 0.2239 -0.0727 73. (0.00303) RY*( 2) C 9 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 -0.0001 0.0000 -0.0001 -0.0041 0.0000 0.0013 0.0206 0.9503 0.0005 0.2143 -0.2249 -0.0001 0.0035 74. (0.00137) RY*( 3) C 9 s( 61.05%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0070 0.7813 0.0068 0.0374 -0.5284 -0.0233 0.2992 0.0002 -0.0026 -0.0893 0.0007 -0.0006 0.0691 -0.0779 75. (0.00027) RY*( 4) C 9 s( 36.53%)p 1.66( 60.49%)d 0.08( 2.98%) 0.0000 0.0170 0.5738 0.1891 -0.0301 0.6631 0.0180 -0.4048 -0.0002 0.0034 -0.1091 0.0011 -0.0007 0.1012 -0.0878 76. (0.00002) RY*( 5) C 9 s( 2.93%)p 1.24( 3.63%)d31.86( 93.43%) 77. (0.00001) RY*( 6) C 9 s( 0.00%)p 1.00( 4.84%)d19.66( 95.16%) 78. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 4.88%)d19.51( 95.12%) 79. (0.00002) RY*( 8) C 9 s( 1.51%)p 3.36( 5.07%)d61.83( 93.42%) 80. (0.00001) RY*( 9) C 9 s( 2.13%)p 0.28( 0.59%)d45.57( 97.28%) 81. (0.00000) RY*(10) C 9 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 82. (0.00051) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0242 0.0183 0.0340 83. (0.00005) RY*( 2) H 10 s( 0.01%)p99.99( 99.99%) 84. (0.00005) RY*( 3) H 10 s( 0.01%)p 1.00( 99.99%) 85. (0.00000) RY*( 4) H 10 s( 0.24%)p99.99( 99.76%) 86. (0.00051) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0234 0.0180 -0.0344 87. (0.00005) RY*( 2) H 11 s( 0.01%)p99.99( 99.99%) 88. (0.00005) RY*( 3) H 11 s( 0.01%)p 1.00( 99.99%) 89. (0.00000) RY*( 4) H 11 s( 0.24%)p99.99( 99.76%) 90. (0.00046) RY*( 1) H 12 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0362 -0.0228 0.0006 91. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 94. (0.00384) RY*( 1) C 13 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0003 -0.0001 -0.0048 -0.0324 -0.9535 0.0004 0.0852 0.2872 -0.0014 -0.0028 95. (0.00324) RY*( 2) C 13 s( 0.73%)p99.99( 88.44%)d14.86( 10.83%) 0.0000 -0.0011 0.0802 0.0292 -0.0072 0.8387 -0.0190 -0.4250 0.0001 0.0024 0.0171 -0.0003 -0.0008 -0.3188 0.0797 96. (0.00182) RY*( 3) C 13 s( 87.80%)p 0.12( 10.34%)d 0.02( 1.86%) 0.0000 0.0025 0.9369 0.0108 -0.0140 0.0434 -0.0290 0.3170 0.0001 -0.0013 -0.0974 0.0005 -0.0008 -0.0855 -0.0426 97. (0.00064) RY*( 4) C 13 s( 1.69%)p30.73( 51.95%)d27.42( 46.36%) 0.0000 0.0128 0.1260 -0.0293 0.0065 -0.4664 0.0027 -0.5495 0.0000 0.0026 -0.4803 0.0027 -0.0005 -0.4445 0.1879 98. (0.00038) RY*( 5) C 13 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0007 -0.0001 0.0001 -0.0009 0.0000 -0.0012 -0.0100 0.0262 -0.0031 -0.9317 0.3620 -0.0014 -0.0034 99. (0.00037) RY*( 6) C 13 s( 8.27%)p 4.67( 38.65%)d 6.42( 53.08%) 0.0000 0.0090 0.2874 -0.0054 0.0355 -0.2240 0.0261 -0.5782 -0.0001 0.0029 0.6571 -0.0011 -0.0015 0.2333 -0.2112 100. (0.00004) RY*( 7) C 13 s( 0.67%)p15.44( 10.29%)d99.99( 89.04%) 101. (0.00003) RY*( 8) C 13 s( 97.34%)p 0.00( 0.17%)d 0.03( 2.49%) 102. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 8.95%)d10.18( 91.05%) 103. (0.00001) RY*(10) C 13 s( 3.47%)p 0.13( 0.44%)d27.67( 96.09%) 104. (0.00094) RY*( 1) H 14 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 0.1215 -0.0231 0.0701 105. (0.00005) RY*( 2) H 14 s( 1.36%)p72.79( 98.64%) 106. (0.00005) RY*( 3) H 14 s( 0.43%)p99.99( 99.57%) 107. (0.00001) RY*( 4) H 14 s( 0.29%)p99.99( 99.71%) 108. (0.00094) RY*( 1) H 15 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 0.1216 -0.0238 -0.0699 109. (0.00005) RY*( 2) H 15 s( 1.36%)p72.70( 98.64%) 110. (0.00005) RY*( 3) H 15 s( 0.43%)p99.99( 99.57%) 111. (0.00001) RY*( 4) H 15 s( 0.29%)p99.99( 99.71%) 112. (0.01850) RY*( 1) C 16 s( 17.98%)p 4.53( 81.39%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 0.0589 -0.7990 -0.0231 0.4141 0.0001 -0.0021 -0.0486 0.0002 -0.0001 0.0482 -0.0399 113. (0.00266) RY*( 2) C 16 s( 0.00%)p 1.00( 85.45%)d 0.17( 14.55%) 0.0000 0.0000 0.0001 0.0001 0.0000 0.0002 -0.0001 -0.0045 -0.0236 -0.9241 0.0016 0.3169 -0.2124 0.0010 0.0018 114. (0.00211) RY*( 3) C 16 s( 15.17%)p 5.24( 79.43%)d 0.36( 5.40%) 0.0000 -0.0184 0.3820 0.0735 0.0336 0.5541 0.0170 0.6970 -0.0001 -0.0033 -0.1678 0.0007 -0.0007 -0.1602 0.0127 115. (0.00086) RY*( 4) C 16 s( 67.51%)p 0.32( 21.75%)d 0.16( 10.74%) 0.0000 -0.0087 0.7567 0.3202 0.0281 0.1322 -0.0161 -0.4460 0.0001 0.0023 0.2556 -0.0012 0.0009 0.2052 -0.0027 116. (0.00009) RY*( 5) C 16 s( 66.85%)p 0.06( 4.04%)d 0.44( 29.11%) 117. (0.00003) RY*( 6) C 16 s( 0.00%)p 1.00( 7.01%)d13.26( 92.99%) 118. (0.00002) RY*( 7) C 16 s( 23.27%)p 0.28( 6.58%)d 3.01( 70.15%) 119. (0.00001) RY*( 8) C 16 s( 8.93%)p 0.68( 6.11%)d 9.51( 84.96%) 120. (0.00001) RY*( 9) C 16 s( 0.00%)p 1.00( 7.59%)d12.17( 92.41%) 121. (0.00000) RY*(10) C 16 s( 0.22%)p 3.86( 0.86%)d99.99( 98.91%) 122. (0.00222) RY*( 1) N 17 s( 72.04%)p 0.38( 27.07%)d 0.01( 0.89%) 0.0000 0.0254 0.8482 0.0180 -0.0314 0.3755 0.0183 -0.3584 -0.0001 0.0017 0.0352 -0.0002 0.0000 -0.0770 0.0411 123. (0.00016) RY*( 2) N 17 s( 21.23%)p 2.90( 61.55%)d 0.81( 17.22%) 0.0000 -0.0221 0.4450 -0.1178 -0.0034 -0.7699 0.0008 0.1506 0.0000 -0.0008 -0.3232 0.0016 -0.0010 0.1527 -0.2107 124. (0.00002) RY*( 3) N 17 s( 6.61%)p12.60( 83.30%)d 1.53( 10.09%) 125. (0.00000) RY*( 4) N 17 s( 96.04%)p 0.04( 3.87%)d 0.00( 0.09%) 126. (0.00001) RY*( 5) N 17 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 127. (0.00000) RY*( 6) N 17 s( 2.81%)p 4.21( 11.86%)d30.31( 85.33%) 128. (0.00000) RY*( 7) N 17 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 129. (0.00000) RY*( 8) N 17 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 130. (0.00000) RY*( 9) N 17 s( 0.41%)p21.79( 8.95%)d99.99( 90.64%) 131. (0.00000) RY*(10) N 17 s( 0.77%)p 5.64( 4.32%)d99.99( 94.91%) 132. (0.00075) RY*( 1) N 18 s( 72.22%)p 0.09( 6.86%)d 0.29( 20.92%) 0.0000 0.0011 0.8498 -0.0029 0.0045 -0.2229 0.0009 0.1374 0.0000 -0.0003 -0.2732 0.0023 -0.0036 -0.3442 -0.1269 133. (0.00075) RY*( 2) N 18 s( 0.00%)p 1.00( 23.75%)d 3.21( 76.25%) 0.0000 0.0000 0.0005 -0.0002 0.0000 -0.0001 0.0000 -0.0019 -0.0070 -0.4873 -0.0048 -0.7618 -0.4267 0.0027 0.0041 134. (0.00068) RY*( 3) N 18 s( 14.39%)p 0.02( 0.26%)d 5.93( 85.35%) 0.0000 0.0008 0.3787 0.0223 0.0008 0.0364 0.0073 -0.0352 0.0000 0.0014 0.0481 -0.0037 0.0156 0.6009 0.6999 135. (0.00065) RY*( 4) N 18 s( 0.00%)p 1.00( 10.10%)d 8.90( 89.90%) 0.0000 0.0000 0.0002 0.0004 0.0000 -0.0013 0.0000 -0.0005 -0.0163 -0.3174 0.0027 0.6098 -0.7259 0.0053 0.0152 136. (0.00061) RY*( 5) N 18 s( 5.06%)p 7.74( 39.15%)d11.02( 55.79%) 0.0000 0.0008 0.2220 -0.0363 0.0101 0.3901 -0.0127 -0.4890 0.0000 0.0020 -0.2035 0.0039 -0.0068 0.4645 -0.5483 137. (0.00057) RY*( 6) N 18 s( 6.31%)p 0.42( 2.66%)d14.42( 91.03%) 0.0000 0.0000 0.2504 0.0209 -0.0184 -0.1029 -0.0113 0.1246 0.0000 -0.0008 0.8949 -0.0038 -0.0046 0.1352 -0.3019 138. (0.00040) RY*( 7) N 18 s( 1.66%)p32.30( 53.47%)d27.11( 44.88%) 0.0000 0.0004 0.1154 -0.0570 -0.0046 0.3075 0.0101 -0.6633 -0.0001 0.0030 0.2819 -0.0024 0.0005 -0.5190 0.3162 139. (0.00022) RY*( 8) N 18 s( 0.00%)p 1.00( 66.19%)d 0.51( 33.81%) 0.0000 0.0001 0.0008 -0.0001 0.0000 0.0098 0.0000 0.0106 -0.0092 0.8134 -0.0012 -0.2184 -0.5388 0.0015 0.0075 140. (0.00021) RY*( 9) N 18 s( 0.92%)p99.99( 97.24%)d 2.00( 1.84%) 0.0000 0.0031 0.0954 0.0097 -0.0035 0.8313 0.0015 0.5303 0.0001 -0.0124 0.0270 0.0028 0.0059 -0.1270 0.0386 141. (0.00001) RY*(10) N 18 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 142. (0.00412) BD*( 1) C 1 - H 2 ( 36.34%) 0.6028* C 1 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.6587 0.0134 -0.5467 -0.0060 -0.0275 0.0221 0.0185 0.0039 0.0033 0.0058 -0.0110 ( 63.66%) -0.7979* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0160 0.0164 -0.0033 143. (0.00556) BD*( 1) C 1 - H 3 ( 35.87%) 0.5989* C 1 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 -0.7483 0.0135 0.4118 0.0087 0.0145 -0.0227 0.0149 0.0038 -0.0021 -0.0121 0.0111 ( 64.13%) -0.8008* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0192 -0.0130 0.0034 144. (0.00444) BD*( 1) C 1 - H 4 ( 36.52%) 0.6043* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.0575 -0.0020 -0.5194 0.0249 -0.6795 -0.0119 0.0019 0.0023 -0.0200 0.0091 -0.0063 ( 63.48%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0012 0.0098 0.0210 145. (0.01786) BD*( 1) C 1 - N 18 ( 66.88%) 0.8178* C 1 s( 20.22%)p 3.94( 79.61%)d 0.01( 0.17%) -0.0003 -0.4490 0.0244 -0.0023 0.0433 0.0037 -0.5093 -0.0213 0.7303 0.0329 0.0018 -0.0029 0.0334 0.0115 -0.0208 ( 33.12%) -0.5755* N 18 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.0504 0.0011 0.4890 0.0009 -0.7103 0.0008 0.0010 -0.0018 0.0139 0.0044 -0.0093 146. (0.00412) BD*( 1) C 5 - H 6 ( 36.34%) 0.6028* C 5 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.6596 -0.0134 0.5454 0.0063 -0.0335 0.0220 -0.0184 0.0041 0.0034 -0.0059 0.0110 ( 63.66%) -0.7979* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0160 -0.0164 -0.0031 147. (0.00443) BD*( 1) C 5 - H 7 ( 36.52%) 0.6043* C 5 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.0555 -0.0020 -0.5103 0.0250 0.6866 0.0115 0.0018 -0.0023 0.0200 0.0088 -0.0067 ( 63.48%) -0.7968* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0011 0.0095 -0.0211 148. (0.00555) BD*( 1) C 5 - H 8 ( 35.86%) 0.5988* C 5 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 -0.7476 0.0135 0.4126 0.0089 -0.0215 0.0226 0.0149 -0.0040 0.0023 -0.0120 0.0110 ( 64.14%) -0.8009* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0192 -0.0131 -0.0032 149. (0.01787) BD*( 1) C 5 - N 18 ( 66.88%) 0.8178* C 5 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 -0.0440 -0.0037 0.5191 0.0218 0.7232 0.0326 -0.0018 -0.0029 0.0337 -0.0119 0.0200 ( 33.12%) -0.5755* N 18 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 0.0516 -0.0011 -0.4984 -0.0009 -0.7036 0.0008 -0.0011 -0.0019 0.0140 -0.0046 0.0090 150. (0.00470) BD*( 1) C 9 - H 10 ( 36.45%) 0.6037* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.0233 0.0248 -0.4892 -0.0044 -0.7029 0.0117 -0.0018 -0.0020 -0.0178 0.0058 -0.0130 ( 63.55%) -0.7972* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0052 0.0142 0.0176 151. (0.00470) BD*( 1) C 9 - H 11 ( 36.45%) 0.6037* C 9 s( 26.48%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.0230 0.0248 -0.4780 -0.0046 0.7106 -0.0116 -0.0018 0.0021 0.0175 0.0055 -0.0135 ( 63.55%) -0.7972* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0052 0.0139 -0.0178 152. (0.00406) BD*( 1) C 9 - H 12 ( 36.18%) 0.6015* C 9 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.6317 0.0112 0.5785 -0.0241 -0.0045 0.0002 -0.0196 0.0002 0.0002 0.0024 0.0110 ( 63.82%) -0.7988* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0197 -0.0122 0.0001 153. (0.01631) BD*( 1) C 9 - N 18 ( 66.64%) 0.8163* C 9 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 -0.7719 -0.0313 0.4420 0.0219 -0.0037 -0.0002 0.0302 -0.0003 0.0002 -0.0178 0.0207 ( 33.36%) -0.5776* N 18 s( 25.21%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5021 -0.0001 0.0000 0.7473 0.0013 -0.4347 0.0041 0.0035 0.0000 0.0136 -0.0001 0.0001 -0.0068 0.0094 154. (0.01270) BD*( 1) C 13 - H 14 ( 34.60%) 0.5882* C 13 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 0.0962 -0.0139 -0.4822 -0.0126 -0.7043 0.0194 0.0025 0.0019 -0.0162 0.0037 -0.0131 ( 65.40%) -0.8087* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0007 0.0153 0.0179 155. (0.01270) BD*( 1) C 13 - H 15 ( 34.60%) 0.5882* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5110 -0.0071 0.0006 0.0962 -0.0139 -0.4751 -0.0128 0.7090 -0.0193 0.0025 -0.0019 0.0160 0.0036 -0.0133 ( 65.40%) -0.8087* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0007 0.0152 -0.0181 156. (0.02336) BD*( 1) C 13 - C 16 ( 48.65%) 0.6975* C 13 s( 27.01%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5196 0.0093 -0.0016 -0.7524 -0.0109 0.4036 -0.0128 -0.0020 0.0001 0.0205 -0.0001 0.0001 -0.0105 0.0126 ( 51.35%) -0.7166* C 16 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 -0.7202 -0.0407 -0.0020 0.6222 -0.0128 -0.3031 -0.0093 0.0015 0.0001 0.0114 -0.0001 0.0000 -0.0124 0.0105 157. (0.04332) BD*( 1) C 13 - N 18 ( 64.52%) 0.8033* C 13 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0204 0.0000 -0.6428 -0.0249 -0.6135 -0.0174 0.0031 0.0000 0.0320 -0.0002 -0.0002 -0.0011 -0.0197 ( 35.48%) -0.5956* N 18 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 0.4907 -0.0010 0.0003 0.6601 -0.0021 0.5683 0.0037 -0.0032 0.0000 0.0166 -0.0001 -0.0001 0.0024 -0.0097 158. (0.00989) BD*( 1) C 16 - N 17 ( 57.32%) 0.7571* C 16 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 0.6290 0.0592 -0.3470 -0.0265 0.0018 0.0001 -0.0114 0.0001 0.0000 0.0068 -0.0084 ( 42.68%) -0.6533* N 17 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 -0.6637 -0.0069 0.3230 0.0044 -0.0016 0.0000 -0.0412 0.0002 -0.0001 0.0315 -0.0303 159. (0.02867) BD*( 2) C 16 - N 17 ( 52.87%) 0.7271* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0052 -0.0001 0.9996 -0.0159 0.0001 0.0193 -0.0133 0.0001 0.0001 ( 47.13%) -0.6865* N 17 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0051 0.0001 0.9978 0.0143 -0.0003 -0.0574 0.0278 -0.0002 -0.0002 160. (0.01520) BD*( 3) C 16 - N 17 ( 50.64%) 0.7116* C 16 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 0.4601 -0.0087 0.8868 -0.0209 -0.0046 0.0001 0.0102 -0.0001 0.0001 0.0174 0.0011 ( 49.36%) -0.7026* N 17 s( 0.03%)p99.99( 99.57%)d15.40( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4497 0.0058 0.8906 0.0143 -0.0046 -0.0001 -0.0386 0.0002 -0.0003 -0.0506 0.0003 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 16. BD ( 1) C 13 - N 18 89.8 221.9 89.8 223.4 1.4 -- -- -- 17. BD ( 1) C 16 - N 17 89.9 332.5 89.9 331.5 1.0 90.1 154.0 1.5 18. BD ( 2) C 16 - N 17 89.9 332.5 0.3 89.4 90.0 0.3 88.6 90.0 19. BD ( 3) C 16 - N 17 89.9 332.5 90.3 62.5 89.9 90.3 63.3 89.2 27. LP ( 1) N 17 -- -- 89.9 332.4 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /157. BD*( 1) C 13 - N 18 3.00 0.74 0.042 2. BD ( 1) C 1 - H 3 /153. BD*( 1) C 9 - N 18 2.58 0.76 0.040 3. BD ( 1) C 1 - H 4 /149. BD*( 1) C 5 - N 18 2.59 0.77 0.040 4. BD ( 1) C 1 - N 18 / 50. RY*( 1) C 5 1.27 1.59 0.040 4. BD ( 1) C 1 - N 18 / 73. RY*( 2) C 9 0.95 1.60 0.035 4. BD ( 1) C 1 - N 18 / 94. RY*( 1) C 13 1.22 1.81 0.042 4. BD ( 1) C 1 - N 18 /147. BD*( 1) C 5 - H 7 1.01 1.19 0.031 4. BD ( 1) C 1 - N 18 /149. BD*( 1) C 5 - N 18 0.64 0.96 0.022 4. BD ( 1) C 1 - N 18 /151. BD*( 1) C 9 - H 11 1.06 1.18 0.032 4. BD ( 1) C 1 - N 18 /153. BD*( 1) C 9 - N 18 0.71 0.96 0.023 4. BD ( 1) C 1 - N 18 /155. BD*( 1) C 13 - H 15 0.99 1.17 0.030 4. BD ( 1) C 1 - N 18 /157. BD*( 1) C 13 - N 18 0.56 0.94 0.021 5. BD ( 1) C 5 - H 6 /157. BD*( 1) C 13 - N 18 3.00 0.74 0.042 6. BD ( 1) C 5 - H 7 /145. BD*( 1) C 1 - N 18 2.59 0.77 0.040 7. BD ( 1) C 5 - H 8 /153. BD*( 1) C 9 - N 18 2.58 0.76 0.040 8. BD ( 1) C 5 - N 18 / 28. RY*( 1) C 1 1.27 1.59 0.040 8. BD ( 1) C 5 - N 18 / 73. RY*( 2) C 9 0.94 1.60 0.035 8. BD ( 1) C 5 - N 18 / 94. RY*( 1) C 13 1.22 1.81 0.042 8. BD ( 1) C 5 - N 18 /144. BD*( 1) C 1 - H 4 1.01 1.19 0.031 8. BD ( 1) C 5 - N 18 /145. BD*( 1) C 1 - N 18 0.64 0.96 0.022 8. BD ( 1) C 5 - N 18 /150. BD*( 1) C 9 - H 10 1.06 1.18 0.032 8. BD ( 1) C 5 - N 18 /153. BD*( 1) C 9 - N 18 0.71 0.96 0.023 8. BD ( 1) C 5 - N 18 /154. BD*( 1) C 13 - H 14 0.98 1.17 0.030 8. BD ( 1) C 5 - N 18 /157. BD*( 1) C 13 - N 18 0.56 0.94 0.021 9. BD ( 1) C 9 - H 10 /149. BD*( 1) C 5 - N 18 2.55 0.77 0.040 10. BD ( 1) C 9 - H 11 /145. BD*( 1) C 1 - N 18 2.55 0.77 0.040 11. BD ( 1) C 9 - H 12 /157. BD*( 1) C 13 - N 18 2.64 0.74 0.040 12. BD ( 1) C 9 - N 18 / 29. RY*( 2) C 1 0.82 1.59 0.032 12. BD ( 1) C 9 - N 18 / 51. RY*( 2) C 5 0.81 1.60 0.032 12. BD ( 1) C 9 - N 18 / 95. RY*( 2) C 13 1.13 1.57 0.038 12. BD ( 1) C 9 - N 18 /143. BD*( 1) C 1 - H 3 1.05 1.20 0.032 12. BD ( 1) C 9 - N 18 /145. BD*( 1) C 1 - N 18 0.68 0.97 0.023 12. BD ( 1) C 9 - N 18 /148. BD*( 1) C 5 - H 8 1.05 1.20 0.032 12. BD ( 1) C 9 - N 18 /149. BD*( 1) C 5 - N 18 0.68 0.97 0.023 12. BD ( 1) C 9 - N 18 /156. BD*( 1) C 13 - C 16 1.59 1.18 0.039 12. BD ( 1) C 9 - N 18 /157. BD*( 1) C 13 - N 18 0.71 0.94 0.023 13. BD ( 1) C 13 - H 14 /113. RY*( 2) C 16 1.12 1.45 0.036 13. BD ( 1) C 13 - H 14 /149. BD*( 1) C 5 - N 18 2.64 0.78 0.041 13. BD ( 1) C 13 - H 14 /156. BD*( 1) C 13 - C 16 0.97 0.99 0.028 13. BD ( 1) C 13 - H 14 /158. BD*( 1) C 16 - N 17 3.72 1.46 0.066 13. BD ( 1) C 13 - H 14 /159. BD*( 2) C 16 - N 17 4.47 0.67 0.049 13. BD ( 1) C 13 - H 14 /160. BD*( 3) C 16 - N 17 1.08 0.67 0.024 14. BD ( 1) C 13 - H 15 /113. RY*( 2) C 16 1.12 1.45 0.036 14. BD ( 1) C 13 - H 15 /145. BD*( 1) C 1 - N 18 2.63 0.78 0.041 14. BD ( 1) C 13 - H 15 /156. BD*( 1) C 13 - C 16 0.97 0.99 0.028 14. BD ( 1) C 13 - H 15 /158. BD*( 1) C 16 - N 17 3.72 1.46 0.066 14. BD ( 1) C 13 - H 15 /159. BD*( 2) C 16 - N 17 4.47 0.67 0.049 14. BD ( 1) C 13 - H 15 /160. BD*( 3) C 16 - N 17 1.08 0.67 0.024 15. BD ( 1) C 13 - C 16 /122. RY*( 1) N 17 2.55 2.46 0.071 15. BD ( 1) C 13 - C 16 /153. BD*( 1) C 9 - N 18 1.53 0.96 0.034 15. BD ( 1) C 13 - C 16 /154. BD*( 1) C 13 - H 14 0.61 1.16 0.024 15. BD ( 1) C 13 - C 16 /155. BD*( 1) C 13 - H 15 0.61 1.16 0.024 15. BD ( 1) C 13 - C 16 /158. BD*( 1) C 16 - N 17 5.11 1.63 0.082 16. BD ( 1) C 13 - N 18 / 29. RY*( 2) C 1 0.85 1.60 0.033 16. BD ( 1) C 13 - N 18 / 51. RY*( 2) C 5 0.86 1.60 0.033 16. BD ( 1) C 13 - N 18 / 72. RY*( 1) C 9 1.30 1.60 0.041 16. BD ( 1) C 13 - N 18 /114. RY*( 3) C 16 0.61 1.62 0.028 16. BD ( 1) C 13 - N 18 /142. BD*( 1) C 1 - H 2 0.95 1.19 0.030 16. BD ( 1) C 13 - N 18 /145. BD*( 1) C 1 - N 18 0.53 0.97 0.020 16. BD ( 1) C 13 - N 18 /146. BD*( 1) C 5 - H 6 0.95 1.19 0.030 16. BD ( 1) C 13 - N 18 /149. BD*( 1) C 5 - N 18 0.53 0.97 0.020 16. BD ( 1) C 13 - N 18 /152. BD*( 1) C 9 - H 12 0.97 1.19 0.031 16. BD ( 1) C 13 - N 18 /158. BD*( 1) C 16 - N 17 2.06 1.64 0.052 16. BD ( 1) C 13 - N 18 /160. BD*( 3) C 16 - N 17 2.08 0.85 0.038 17. BD ( 1) C 16 - N 17 / 96. RY*( 3) C 13 0.54 2.41 0.032 17. BD ( 1) C 16 - N 17 /112. RY*( 1) C 16 1.17 1.74 0.040 17. BD ( 1) C 16 - N 17 /156. BD*( 1) C 13 - C 16 5.25 1.47 0.079 18. BD ( 2) C 16 - N 17 /154. BD*( 1) C 13 - H 14 2.03 0.76 0.035 18. BD ( 2) C 16 - N 17 /155. BD*( 1) C 13 - H 15 2.02 0.76 0.035 19. BD ( 3) C 16 - N 17 / 97. RY*( 4) C 13 0.50 1.70 0.026 19. BD ( 3) C 16 - N 17 /154. BD*( 1) C 13 - H 14 0.62 0.76 0.019 19. BD ( 3) C 16 - N 17 /155. BD*( 1) C 13 - H 15 0.62 0.76 0.019 19. BD ( 3) C 16 - N 17 /157. BD*( 1) C 13 - N 18 6.38 0.53 0.052 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.54 10.76 0.068 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.62 10.81 0.073 20. CR ( 1) C 1 / 46. RY*( 1) H 4 0.53 10.76 0.068 21. CR ( 1) C 5 / 60. RY*( 1) H 6 0.54 10.76 0.068 21. CR ( 1) C 5 / 64. RY*( 1) H 7 0.53 10.76 0.068 21. CR ( 1) C 5 / 68. RY*( 1) H 8 0.62 10.81 0.073 22. CR ( 1) C 9 / 82. RY*( 1) H 10 0.54 10.77 0.068 22. CR ( 1) C 9 / 86. RY*( 1) H 11 0.54 10.77 0.068 22. CR ( 1) C 9 / 90. RY*( 1) H 12 0.55 10.76 0.069 23. CR ( 1) C 13 /104. RY*( 1) H 14 0.56 10.82 0.069 23. CR ( 1) C 13 /108. RY*( 1) H 15 0.56 10.82 0.069 23. CR ( 1) C 13 /112. RY*( 1) C 16 1.23 10.86 0.104 23. CR ( 1) C 13 /140. RY*( 9) N 18 0.74 11.12 0.081 23. CR ( 1) C 13 /158. BD*( 1) C 16 - N 17 3.56 11.06 0.177 24. CR ( 1) C 16 / 95. RY*( 2) C 13 1.10 10.92 0.098 24. CR ( 1) C 16 /122. RY*( 1) N 17 0.91 11.82 0.093 24. CR ( 1) C 16 /123. RY*( 2) N 17 0.85 11.40 0.088 24. CR ( 1) C 16 /158. BD*( 1) C 16 - N 17 0.74 10.99 0.081 25. CR ( 1) N 17 /112. RY*( 1) C 16 6.68 14.77 0.282 25. CR ( 1) N 17 /156. BD*( 1) C 13 - C 16 4.76 14.50 0.236 26. CR ( 1) N 18 / 30. RY*( 3) C 1 0.78 15.39 0.098 26. CR ( 1) N 18 / 52. RY*( 3) C 5 0.78 15.39 0.098 26. CR ( 1) N 18 / 74. RY*( 3) C 9 0.76 15.43 0.097 27. LP ( 1) N 17 /112. RY*( 1) C 16 16.69 1.20 0.127 27. LP ( 1) N 17 /116. RY*( 5) C 16 0.81 4.49 0.054 27. LP ( 1) N 17 /156. BD*( 1) C 13 - C 16 12.71 0.94 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11N2) 1. BD ( 1) C 1 - H 2 1.98975 -0.72136 157(v) 2. BD ( 1) C 1 - H 3 1.98995 -0.72019 153(v) 3. BD ( 1) C 1 - H 4 1.99102 -0.72202 149(v) 4. BD ( 1) C 1 - N 18 1.98447 -0.92016 50(v),94(v),151(v),147(v) 155(v),73(v),153(g),149(g) 157(g) 5. BD ( 1) C 5 - H 6 1.98974 -0.72132 157(v) 6. BD ( 1) C 5 - H 7 1.99103 -0.72198 145(v) 7. BD ( 1) C 5 - H 8 1.98996 -0.72013 153(v) 8. BD ( 1) C 5 - N 18 1.98448 -0.92015 28(v),94(v),150(v),144(v) 154(v),73(v),153(g),145(g) 157(g) 9. BD ( 1) C 9 - H 10 1.99104 -0.72679 149(v) 10. BD ( 1) C 9 - H 11 1.99103 -0.72680 145(v) 11. BD ( 1) C 9 - H 12 1.98975 -0.72525 157(v) 12. BD ( 1) C 9 - N 18 1.98350 -0.92278 156(v),95(v),148(v),143(v) 29(v),51(v),157(g),145(g) 149(g) 13. BD ( 1) C 13 - H 14 1.97039 -0.74003 159(v),158(v),149(v),113(v) 160(v),156(g) 14. BD ( 1) C 13 - H 15 1.97040 -0.74003 159(v),158(v),145(v),113(v) 160(v),156(g) 15. BD ( 1) C 13 - C 16 1.98885 -0.91563 158(g),122(v),153(v),154(g) 155(g) 16. BD ( 1) C 13 - N 18 1.97747 -0.92411 160(v),158(v),72(v),152(v) 142(v),146(v),51(v),29(v) 114(v),145(g),149(g) 17. BD ( 1) C 16 - N 17 1.99595 -1.21721 156(g),112(g),96(v) 18. BD ( 2) C 16 - N 17 1.98640 -0.50922 154(v),155(v) 19. BD ( 3) C 16 - N 17 1.96826 -0.50996 157(v),155(v),154(v),97(v) 20. CR ( 1) C 1 1.99945 -10.30161 42(v),38(v),46(v) 21. CR ( 1) C 5 1.99945 -10.30162 68(v),60(v),64(v) 22. CR ( 1) C 9 1.99946 -10.30706 90(v),86(v),82(v) 23. CR ( 1) C 13 1.99915 -10.34252 158(v),112(v),140(v),104(v) 108(v) 24. CR ( 1) C 16 1.99940 -10.27373 95(v),122(v),123(v),158(g) 25. CR ( 1) N 17 1.99965 -14.25139 112(v),156(v) 26. CR ( 1) N 18 1.99950 -14.50020 52(v),30(v),74(v) 27. LP ( 1) N 17 1.96784 -0.68178 112(v),156(v),116(v) 28. RY*( 1) C 1 0.00309 0.66743 29. RY*( 2) C 1 0.00283 0.67218 30. RY*( 3) C 1 0.00149 0.89054 31. RY*( 4) C 1 0.00029 0.83091 32. RY*( 5) C 1 0.00002 2.20441 33. RY*( 6) C 1 0.00002 1.82912 34. RY*( 7) C 1 0.00002 2.11117 35. RY*( 8) C 1 0.00001 1.97667 36. RY*( 9) C 1 0.00002 2.07559 37. RY*( 10) C 1 0.00000 3.83399 38. RY*( 1) H 2 0.00048 0.46253 39. RY*( 2) H 2 0.00005 2.16550 40. RY*( 3) H 2 0.00005 2.14717 41. RY*( 4) H 2 0.00000 2.76639 42. RY*( 1) H 3 0.00062 0.50559 43. RY*( 2) H 3 0.00006 2.18096 44. RY*( 3) H 3 0.00005 2.16988 45. RY*( 4) H 3 0.00001 2.75509 46. RY*( 1) H 4 0.00050 0.46296 47. RY*( 2) H 4 0.00006 2.16401 48. RY*( 3) H 4 0.00005 2.14670 49. RY*( 4) H 4 0.00000 2.76584 50. RY*( 1) C 5 0.00309 0.66744 51. RY*( 2) C 5 0.00283 0.67223 52. RY*( 3) C 5 0.00148 0.88993 53. RY*( 4) C 5 0.00029 0.83131 54. RY*( 5) C 5 0.00002 2.20233 55. RY*( 6) C 5 0.00002 1.83109 56. RY*( 7) C 5 0.00002 2.11290 57. RY*( 8) C 5 0.00001 1.97409 58. RY*( 9) C 5 0.00002 2.07624 59. RY*( 10) C 5 0.00000 3.83413 60. RY*( 1) H 6 0.00048 0.46257 61. RY*( 2) H 6 0.00005 2.16530 62. RY*( 3) H 6 0.00005 2.14727 63. RY*( 4) H 6 0.00000 2.76648 64. RY*( 1) H 7 0.00050 0.46286 65. RY*( 2) H 7 0.00006 2.16418 66. RY*( 3) H 7 0.00005 2.14669 67. RY*( 4) H 7 0.00000 2.76599 68. RY*( 1) H 8 0.00062 0.50561 69. RY*( 2) H 8 0.00006 2.18090 70. RY*( 3) H 8 0.00005 2.16954 71. RY*( 4) H 8 0.00001 2.75519 72. RY*( 1) C 9 0.00310 0.67160 73. RY*( 2) C 9 0.00303 0.67758 74. RY*( 3) C 9 0.00137 0.93126 75. RY*( 4) C 9 0.00027 0.82947 76. RY*( 5) C 9 0.00002 2.12011 77. RY*( 6) C 9 0.00001 1.80887 78. RY*( 7) C 9 0.00001 2.19221 79. RY*( 8) C 9 0.00002 1.86326 80. RY*( 9) C 9 0.00001 2.13786 81. RY*( 10) C 9 0.00000 3.86312 82. RY*( 1) H 10 0.00051 0.46158 83. RY*( 2) H 10 0.00005 2.15097 84. RY*( 3) H 10 0.00005 2.15459 85. RY*( 4) H 10 0.00000 2.75751 86. RY*( 1) H 11 0.00051 0.46158 87. RY*( 2) H 11 0.00005 2.15134 88. RY*( 3) H 11 0.00005 2.15454 89. RY*( 4) H 11 0.00000 2.75743 90. RY*( 1) H 12 0.00046 0.45756 91. RY*( 2) H 12 0.00005 2.15424 92. RY*( 3) H 12 0.00006 2.15938 93. RY*( 4) H 12 0.00000 2.76452 94. RY*( 1) C 13 0.00384 0.88522 95. RY*( 2) C 13 0.00324 0.64938 96. RY*( 3) C 13 0.00182 1.19135 97. RY*( 4) C 13 0.00064 1.18613 98. RY*( 5) C 13 0.00038 1.94423 99. RY*( 6) C 13 0.00037 1.33301 100. RY*( 7) C 13 0.00004 1.99911 101. RY*( 8) C 13 0.00003 4.09631 102. RY*( 9) C 13 0.00001 1.97661 103. RY*( 10) C 13 0.00001 1.99127 104. RY*( 1) H 14 0.00094 0.47827 105. RY*( 2) H 14 0.00005 2.15902 106. RY*( 3) H 14 0.00005 2.19144 107. RY*( 4) H 14 0.00001 2.74333 108. RY*( 1) H 15 0.00094 0.47811 109. RY*( 2) H 15 0.00005 2.15875 110. RY*( 3) H 15 0.00005 2.19116 111. RY*( 4) H 15 0.00001 2.74346 112. RY*( 1) C 16 0.01850 0.52126 113. RY*( 2) C 16 0.00266 0.70675 114. RY*( 3) C 16 0.00211 0.69740 115. RY*( 4) C 16 0.00086 0.93536 116. RY*( 5) C 16 0.00009 3.80467 117. RY*( 6) C 16 0.00003 1.72156 118. RY*( 7) C 16 0.00002 2.41728 119. RY*( 8) C 16 0.00001 2.26264 120. RY*( 9) C 16 0.00001 1.86690 121. RY*( 10) C 16 0.00000 1.71773 122. RY*( 1) N 17 0.00222 1.54141 123. RY*( 2) N 17 0.00016 1.12181 124. RY*( 3) N 17 0.00002 0.98054 125. RY*( 4) N 17 0.00000 3.81628 126. RY*( 5) N 17 0.00001 0.64923 127. RY*( 6) N 17 0.00000 1.82127 128. RY*( 7) N 17 0.00000 1.69339 129. RY*( 8) N 17 0.00000 1.61320 130. RY*( 9) N 17 0.00000 1.68719 131. RY*( 10) N 17 0.00000 1.64830 132. RY*( 1) N 18 0.00075 1.51323 133. RY*( 2) N 18 0.00075 1.57211 134. RY*( 3) N 18 0.00068 1.71869 135. RY*( 4) N 18 0.00065 1.94781 136. RY*( 5) N 18 0.00061 1.72967 137. RY*( 6) N 18 0.00057 2.03442 138. RY*( 7) N 18 0.00040 1.26655 139. RY*( 8) N 18 0.00022 1.12407 140. RY*( 9) N 18 0.00021 0.77727 141. RY*( 10) N 18 0.00001 3.81912 142. BD*( 1) C 1 - H 2 0.00412 0.26943 143. BD*( 1) C 1 - H 3 0.00556 0.27687 144. BD*( 1) C 1 - H 4 0.00444 0.26684 145. BD*( 1) C 1 - N 18 0.01786 0.04449 146. BD*( 1) C 5 - H 6 0.00412 0.26942 147. BD*( 1) C 5 - H 7 0.00443 0.26689 148. BD*( 1) C 5 - H 8 0.00555 0.27681 149. BD*( 1) C 5 - N 18 0.01787 0.04443 150. BD*( 1) C 9 - H 10 0.00470 0.26291 151. BD*( 1) C 9 - H 11 0.00470 0.26297 152. BD*( 1) C 9 - H 12 0.00406 0.26668 153. BD*( 1) C 9 - N 18 0.01631 0.04340 154. BD*( 1) C 13 - H 14 0.01270 0.24908 155. BD*( 1) C 13 - H 15 0.01270 0.24912 156. BD*( 1) C 13 - C 16 0.02336 0.25341 157. BD*( 1) C 13 - N 18 0.04332 0.01924 158. BD*( 1) C 16 - N 17 0.00989 0.71766 159. BD*( 2) C 16 - N 17 0.02867 -0.07051 160. BD*( 3) C 16 - N 17 0.01520 -0.07047 ------------------------------- Total Lewis 53.68734 ( 99.4210%) Valence non-Lewis 0.23957 ( 0.4436%) Rydberg non-Lewis 0.07310 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-LAP68|SP|RB3LYP|6-31G(d,p)|C5H11N2(1+)|DJK1 11|15-Oct-2013|0||# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ||[N(CH3)3(CH2CN)]+ MOs||1,1|C,0,-0.98260776,0.86716057,0.01221079|H,0 ,-1.31693035,0.34067135,0.90583907|H,0,-1.34621063,1.89430092,0.021288 45|H,0,-1.33318245,0.34939897,-0.88117014|C,0,1.03771884,1.58189681,1. 24964555|H,0,0.6689797,1.04178037,2.12134154|H,0,2.12810676,1.57543364 ,1.23843963|H,0,0.66603427,2.60623381,1.25584118|C,0,1.04833463,-0.539 87259,-0.01617839|H,0,0.67842813,-1.03895022,-0.91231147|H,0,2.1385332 4,-0.52158808,-0.01535963|H,0,0.68433251,-1.05467082,0.8726444|C,0,1.0 4525896,1.58929657,-1.24284752|H,0,0.68470586,1.03402906,-2.11320966|H ,0,2.13781432,1.54533737,-1.22628625|C,0,0.59317682,2.9761498,-1.30189 676|N,0,0.22291561,4.07473247,-1.32870217|N,0,0.53117837,0.88034802,0. 00738541||Version=EM64W-G09RevD.01|State=1-A|HF=-306.39377|RMSD=2.046e -009|Dipole=0.3663245,-2.1455107,0.636729|Quadrupole=1.4361846,-3.2173 953,1.7812106,0.8776885,-0.6943269,1.1798333|PG=C01 [X(C5H11N2)]||@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 22:32:41 2013.