Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73557/Gau-621.inp -scrdir=/home/scan-user-1/run/73557/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 622. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 28-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3931632.cx1b/rwf ---------------------------------------------------- # 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=1/1,7; 99/5=1,9=1/99; ------------------------ Ammonium EWG MO Analysis ------------------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.14583 1.33983 1.20099 H 0.94436 1.33219 1.18153 H -0.51769 2.36468 1.17999 H -0.50526 0.83233 2.09579 C -0.16007 -0.82529 0.00993 H -0.52602 -1.30557 0.91711 H -0.5341 -1.34773 -0.87014 H 0.93028 -0.81162 0.00672 C -2.18085 0.60366 0.00932 H -2.53099 1.63634 0.00491 H -2.54825 0.07603 -0.87043 H -2.51158 0.09948 0.91702 C -0.15765 1.32129 -1.25598 H 0.93511 1.32633 -1.2155 H -0.51537 2.35384 -1.21394 N -0.66705 0.60104 -0.01035 C -0.61772 0.6738 -2.4809 N -0.99444 0.14344 -3.44083 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145827 1.339831 1.200989 2 1 0 0.944362 1.332188 1.181525 3 1 0 -0.517691 2.364680 1.179987 4 1 0 -0.505262 0.832334 2.095791 5 6 0 -0.160071 -0.825293 0.009931 6 1 0 -0.526020 -1.305569 0.917107 7 1 0 -0.534096 -1.347734 -0.870144 8 1 0 0.930280 -0.811616 0.006724 9 6 0 -2.180845 0.603657 0.009320 10 1 0 -2.530991 1.636339 0.004913 11 1 0 -2.548250 0.076030 -0.870429 12 1 0 -2.511584 0.099478 0.917018 13 6 0 -0.157654 1.321291 -1.255975 14 1 0 0.935113 1.326331 -1.215495 15 1 0 -0.515368 2.353842 -1.213940 16 7 0 -0.667047 0.601038 -0.010350 17 6 0 -0.617718 0.673799 -2.480895 18 7 0 -0.994444 0.143440 -3.440833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090390 0.000000 3 H 1.090431 1.789872 0.000000 4 H 1.089687 1.785258 1.785199 0.000000 5 C 2.471151 2.692049 3.416556 2.686577 0.000000 6 H 2.687616 3.031452 3.679661 2.441384 1.089749 7 H 3.415165 3.684721 4.240911 3.681073 1.089666 8 H 2.685703 2.444637 3.682665 3.021184 1.090442 9 C 2.470491 3.416393 2.690306 2.685746 2.474960 10 H 2.684683 3.681712 2.442265 3.020228 3.417736 11 H 3.414616 4.241084 3.683110 3.680253 2.700151 12 H 2.686247 3.678737 3.029175 2.439654 2.684702 13 C 2.457063 2.675064 2.674360 3.405033 2.492057 14 H 2.647265 2.397045 2.987833 3.644630 2.707505 15 H 2.645120 2.985438 2.393953 3.642720 3.425054 16 N 1.511565 2.133491 2.132989 2.124971 1.513888 17 C 3.771280 4.035702 4.033751 4.580812 2.942946 18 N 4.868061 5.151533 5.149095 5.600722 3.679999 6 7 8 9 10 6 H 0.000000 7 H 1.787767 0.000000 8 H 1.787064 1.789055 0.000000 9 C 2.684710 2.700586 3.417909 0.000000 10 H 3.675164 3.695674 4.239444 1.090437 0.000000 11 H 3.032081 2.466561 3.695604 1.089649 1.789158 12 H 2.432411 3.032957 3.674936 1.089725 1.787248 13 C 3.429049 2.722916 2.706899 2.491841 2.705887 14 H 3.689146 3.070581 2.462653 3.425146 3.687734 15 H 4.234710 3.717555 3.687824 2.708012 2.462346 16 N 2.124904 2.134159 2.132449 1.513928 2.132222 17 C 3.933539 2.586138 3.284967 2.940996 3.281210 18 N 4.616351 3.007318 4.062308 3.677350 4.057449 11 12 13 14 15 11 H 0.000000 12 H 1.787977 0.000000 13 C 2.722916 3.428661 0.000000 14 H 3.717007 4.234679 1.093528 0.000000 15 H 3.072302 3.688905 1.093567 1.777548 0.000000 16 N 2.134079 2.124592 1.526377 2.131981 2.131656 17 C 2.584160 3.932224 1.459909 2.106732 2.106703 18 N 3.004303 4.614598 2.619381 3.174043 3.174027 16 17 18 16 N 0.000000 17 C 2.472109 0.000000 18 N 3.476320 1.159605 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 1.974737 0.739388 -0.002536 2 1 0 2.028111 1.355562 -0.900550 3 1 0 2.025168 1.364795 0.889296 4 1 0 2.791622 0.018216 0.002612 5 6 0 0.587185 -0.894001 -1.232708 6 1 0 1.418481 -1.598144 -1.206612 7 1 0 -0.361287 -1.430410 -1.226594 8 1 0 0.658722 -0.262254 -2.118621 9 6 0 0.584800 -0.879874 1.242211 10 1 0 0.653914 -0.237653 2.120749 11 1 0 -0.363390 -1.416777 1.239928 12 1 0 1.416739 -1.583512 1.225754 13 6 0 -0.468283 1.001666 -0.006828 14 1 0 -0.354002 1.622703 -0.899609 15 1 0 -0.353561 1.634104 0.877903 16 7 0 0.666972 -0.018618 -0.000152 17 6 0 -1.776837 0.354363 -0.002293 18 7 0 -2.805562 -0.180795 0.001390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764900 1.7564472 1.7396982 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9073325005 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=85286740. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393770034 A.U. after 14 cycles Convg = 0.2998D-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 -- -14.66834 -14.51515 -10.47140 -10.42987 -10.42457 Alpha occ. eigenvalues -- -10.42456 -10.40308 -1.21470 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94006 -0.93740 -0.83532 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66918 -0.65223 -0.61723 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59178 -0.59115 -0.52555 Alpha occ. eigenvalues -- -0.50892 -0.50048 Alpha virt. eigenvalues -- -0.18184 -0.14118 -0.12382 -0.08298 -0.07810 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04147 -0.03694 -0.03557 Alpha virt. eigenvalues -- -0.02098 -0.02024 -0.01672 0.00410 0.01291 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17190 0.27894 Alpha virt. eigenvalues -- 0.27957 0.28842 0.29388 0.34990 0.36064 Alpha virt. eigenvalues -- 0.39366 0.41886 0.44263 0.47141 0.49043 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54754 0.57854 0.58819 Alpha virt. eigenvalues -- 0.60939 0.61913 0.63648 0.64203 0.66894 Alpha virt. eigenvalues -- 0.68197 0.68242 0.69547 0.71478 0.72654 Alpha virt. eigenvalues -- 0.73283 0.74515 0.77623 0.77824 0.80150 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02747 1.09791 Alpha virt. eigenvalues -- 1.24655 1.25277 1.26105 1.26322 1.29065 Alpha virt. eigenvalues -- 1.30689 1.34488 1.37103 1.45173 1.52361 Alpha virt. eigenvalues -- 1.55027 1.60009 1.60939 1.61386 1.63373 Alpha virt. eigenvalues -- 1.65759 1.66705 1.68704 1.68961 1.76400 Alpha virt. eigenvalues -- 1.77189 1.81552 1.82010 1.82644 1.83822 Alpha virt. eigenvalues -- 1.86022 1.86799 1.89066 1.89085 1.90511 Alpha virt. eigenvalues -- 1.90873 1.92022 1.94659 1.97166 2.07532 Alpha virt. eigenvalues -- 2.10275 2.11233 2.16827 2.20422 2.21353 Alpha virt. eigenvalues -- 2.31456 2.38780 2.40798 2.43291 2.43644 Alpha virt. eigenvalues -- 2.45526 2.46547 2.47907 2.49419 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67037 2.67449 2.71157 Alpha virt. eigenvalues -- 2.71240 2.73174 2.76834 2.80021 2.94405 Alpha virt. eigenvalues -- 2.99814 3.03125 3.03360 3.15006 3.19416 Alpha virt. eigenvalues -- 3.20222 3.21976 3.22344 3.23272 3.29889 Alpha virt. eigenvalues -- 3.31091 3.90476 3.97325 4.09729 4.30692 Alpha virt. eigenvalues -- 4.32288 4.33551 4.54455 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66834 -14.51515 -10.47140 -10.42987 -10.42457 1 1 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00047 2 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00021 3 2PX -0.00024 0.00000 0.00007 -0.00083 0.00001 4 2PY -0.00014 0.00000 -0.00002 -0.00041 0.00004 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00014 6 3S -0.00008 -0.00002 0.00035 -0.01613 0.00090 7 3PX -0.00001 0.00000 -0.00008 0.00153 -0.00015 8 3PY 0.00004 0.00001 0.00051 0.00048 -0.00049 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00145 10 4XX 0.00022 0.00000 0.00001 -0.00892 -0.00007 11 4YY 0.00007 0.00000 -0.00002 -0.00881 -0.00005 12 4ZZ 0.00001 0.00000 -0.00006 -0.00877 -0.00006 13 4XY 0.00013 0.00000 -0.00008 -0.00009 0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00008 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 16 2 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00016 17 2S -0.00004 0.00000 -0.00039 0.00249 -0.00062 18 3PX 0.00004 0.00000 0.00003 -0.00007 0.00000 19 3PY 0.00003 0.00000 -0.00002 0.00008 0.00006 20 3PZ -0.00001 0.00000 -0.00002 -0.00016 0.00005 21 3 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00010 22 2S -0.00004 0.00000 -0.00039 0.00250 0.00069 23 3PX 0.00004 0.00000 0.00003 -0.00007 0.00001 24 3PY 0.00003 0.00000 -0.00002 0.00008 -0.00003 25 3PZ 0.00001 0.00000 0.00002 0.00016 0.00000 26 4 H 1S -0.00002 0.00000 0.00003 -0.00006 -0.00008 27 2S -0.00003 0.00001 0.00016 0.00227 -0.00024 28 3PX 0.00006 0.00000 -0.00001 0.00008 0.00001 29 3PY 0.00002 0.00000 -0.00003 -0.00017 0.00002 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 31 5 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.92732 32 2S -0.00002 -0.00002 -0.00046 -0.00045 0.04672 33 2PX 0.00002 0.00000 0.00008 -0.00012 0.00007 34 2PY 0.00015 0.00000 -0.00014 -0.00009 0.00050 35 2PZ 0.00021 0.00000 0.00000 -0.00001 0.00073 36 3S -0.00024 0.00011 0.00171 0.00149 -0.01518 37 3PX -0.00001 -0.00004 -0.00091 0.00125 -0.00004 38 3PY -0.00003 0.00003 0.00119 0.00095 -0.00042 39 3PZ -0.00008 0.00002 0.00019 0.00014 -0.00138 40 4XX 0.00001 -0.00001 -0.00014 -0.00009 -0.00819 41 4YY 0.00010 -0.00001 -0.00007 -0.00006 -0.00823 42 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 -0.00833 43 4XY 0.00001 0.00000 -0.00009 0.00008 -0.00001 44 4XZ 0.00001 0.00000 -0.00004 0.00006 -0.00001 45 4YZ 0.00015 0.00000 0.00006 0.00005 -0.00007 46 6 H 1S -0.00002 0.00000 0.00004 -0.00014 0.00000 47 2S -0.00003 0.00001 0.00064 -0.00039 0.00248 48 3PX 0.00001 0.00000 -0.00003 -0.00007 0.00013 49 3PY -0.00004 0.00000 0.00001 -0.00006 -0.00009 50 3PZ -0.00004 0.00000 0.00000 0.00000 0.00008 51 7 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00001 52 2S -0.00001 -0.00004 -0.00036 0.00076 0.00252 53 3PX -0.00002 -0.00001 0.00007 0.00003 -0.00013 54 3PY -0.00003 0.00000 -0.00009 0.00001 -0.00005 55 3PZ -0.00004 0.00000 -0.00001 -0.00001 0.00008 56 8 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00008 57 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00210 58 3PX 0.00000 0.00000 0.00006 -0.00008 0.00002 59 3PY -0.00002 0.00000 -0.00006 -0.00004 0.00015 60 3PZ -0.00005 0.00000 -0.00002 -0.00002 -0.00010 61 9 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.35525 62 2S -0.00003 -0.00002 -0.00046 -0.00045 -0.01821 63 2PX 0.00002 0.00000 0.00008 -0.00012 -0.00003 64 2PY 0.00015 0.00000 -0.00014 -0.00009 -0.00013 65 2PZ -0.00021 0.00000 0.00000 0.00001 0.00037 66 3S -0.00024 0.00011 0.00170 0.00150 0.00703 67 3PX -0.00001 -0.00004 -0.00091 0.00125 -0.00004 68 3PY -0.00003 0.00003 0.00119 0.00095 -0.00044 69 3PZ 0.00008 -0.00002 -0.00021 -0.00015 -0.00150 70 4XX 0.00001 -0.00001 -0.00014 -0.00009 0.00303 71 4YY 0.00010 -0.00001 -0.00008 -0.00006 0.00303 72 4ZZ 0.00019 -0.00001 -0.00011 -0.00011 0.00321 73 4XY 0.00001 0.00000 -0.00009 0.00008 0.00000 74 4XZ -0.00001 0.00000 0.00004 -0.00006 0.00000 75 4YZ -0.00014 0.00000 -0.00006 -0.00005 -0.00001 76 10 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00007 77 2S -0.00005 -0.00001 -0.00043 -0.00049 -0.00034 78 3PX 0.00000 0.00000 0.00006 -0.00008 -0.00001 79 3PY -0.00002 0.00000 -0.00005 -0.00004 -0.00007 80 3PZ 0.00005 0.00000 0.00002 0.00002 -0.00005 81 11 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00010 82 2S -0.00001 -0.00004 -0.00035 0.00077 -0.00137 83 3PX -0.00002 -0.00001 0.00007 0.00003 0.00004 84 3PY -0.00003 0.00000 -0.00009 0.00001 0.00005 85 3PZ 0.00004 0.00000 0.00001 0.00001 0.00009 86 12 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00012 87 2S -0.00003 0.00001 0.00063 -0.00039 -0.00132 88 3PX 0.00001 0.00000 -0.00003 -0.00007 -0.00003 89 3PY -0.00004 0.00000 0.00001 -0.00006 0.00006 90 3PZ 0.00004 0.00000 0.00000 0.00000 0.00009 91 13 C 1S -0.00002 0.00004 0.99318 0.00003 0.00001 92 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00024 93 2PX 0.00019 -0.00022 0.00009 -0.00013 0.00000 94 2PY -0.00016 -0.00012 -0.00079 -0.00004 0.00005 95 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-0.003282 0.000030 -0.000364 0.003275 7 H 0.469222 -0.021630 -0.002690 0.000029 0.002663 -0.000363 8 H -0.021630 0.497748 0.003664 -0.000188 0.000029 0.000030 9 C -0.002690 0.003664 4.953222 0.388610 0.387878 0.389952 10 H 0.000029 -0.000188 0.388610 0.497769 -0.021622 -0.022764 11 H 0.002663 0.000029 0.387878 -0.021622 0.469156 -0.020526 12 H -0.000363 0.000030 0.389952 -0.022764 -0.020526 0.490811 13 C -0.006119 -0.001317 -0.042363 -0.001293 -0.006144 0.003880 14 H -0.000259 0.003123 0.003578 0.000016 0.000103 -0.000144 15 H 0.000103 0.000015 -0.002927 0.003121 -0.000255 -0.000047 16 N -0.027978 -0.029747 0.229764 -0.029780 -0.027989 -0.028173 17 C 0.009672 -0.001196 -0.005732 -0.001215 0.009705 0.000178 18 N 0.002219 -0.000019 -0.001592 -0.000020 0.002236 0.000025 13 14 15 16 17 18 1 C -0.045902 -0.002249 -0.002249 0.234953 0.004184 -0.000043 2 H -0.003083 0.003446 -0.000473 -0.028717 0.000127 0.000001 3 H -0.003117 -0.000469 0.003467 -0.028748 0.000125 0.000001 4 H 0.003616 -0.000018 -0.000017 -0.028043 -0.000216 0.000000 5 C -0.042346 -0.002916 0.003579 0.229782 -0.005716 -0.001575 6 H 0.003876 -0.000046 -0.000144 -0.028146 0.000175 0.000025 7 H -0.006119 -0.000259 0.000103 -0.027978 0.009672 0.002219 8 H -0.001317 0.003123 0.000015 -0.029747 -0.001196 -0.000019 9 C -0.042363 0.003578 -0.002927 0.229764 -0.005732 -0.001592 10 H -0.001293 0.000016 0.003121 -0.029780 -0.001215 -0.000020 11 H -0.006144 0.000103 -0.000255 -0.027989 0.009705 0.002236 12 H 0.003880 -0.000144 -0.000047 -0.028173 0.000178 0.000025 13 C 5.056718 0.386199 0.386254 0.221338 0.258802 -0.080178 14 H 0.386199 0.471585 -0.020926 -0.031006 -0.029216 -0.000371 15 H 0.386254 -0.020926 0.471688 -0.031042 -0.029277 -0.000375 16 N 0.221338 -0.031006 -0.031042 6.853283 -0.037575 -0.001098 17 C 0.258802 -0.029216 -0.029277 -0.037575 4.680640 0.792355 18 N -0.080178 -0.000371 -0.000375 -0.001098 0.792355 6.682831 Mulliken atomic charges: 1 1 C -0.194343 2 H 0.185356 3 H 0.185285 4 H 0.189836 5 C -0.208164 6 H 0.187544 7 H 0.204429 8 H 0.183653 9 C -0.208103 10 H 0.183629 11 H 0.204446 12 H 0.187497 13 C -0.088821 14 H 0.219569 15 H 0.219505 16 N -0.411077 17 C 0.354181 18 N -0.394422 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366134 5 C 0.367461 9 C 0.367470 13 C 0.350253 16 N -0.411077 17 C 0.354181 18 N -0.394422 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 802.1958 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6747 Y= 1.0106 Z= -0.0074 Tot= 5.7640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9036 YY= -33.6695 ZZ= -34.6190 XY= -1.8533 XZ= 0.0135 YZ= -0.0044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5063 YY= 2.7279 ZZ= 1.7784 XY= -1.8533 XZ= 0.0135 YZ= -0.0044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0452 YYY= 1.2328 ZZZ= 0.0047 XYY= 5.5368 XXY= 5.1565 XXZ= -0.0324 XZZ= 5.7448 YZZ= -0.9949 YYZ= -0.0239 XYZ= 0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2088 YYYY= -189.5953 ZZZZ= -178.0841 XXXY= -9.8123 XXXZ= 0.0968 YYYX= -3.1007 YYYZ= 0.1084 ZZZX= -0.0200 ZZZY= -0.0669 XXYY= -126.8884 XXZZ= -134.7323 YYZZ= -55.9478 XXYZ= -0.0531 YYXZ= 0.0146 ZZXY= -0.0598 N-N= 3.159073325005D+02 E-N=-1.330073502670D+03 KE= 3.033944043444D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668337 21.960814 2 O -14.515154 21.963300 3 O -10.471399 15.887317 4 O -10.429871 15.884225 5 O -10.424570 15.884528 6 O -10.424556 15.883216 7 O -10.403078 15.874282 8 O -1.214702 1.767769 9 O -1.078763 2.253453 10 O -0.972388 1.571599 11 O -0.940061 1.425663 12 O -0.937401 1.421668 13 O -0.835322 1.536426 14 O -0.744013 1.384189 15 O -0.723671 1.201477 16 O -0.717815 1.173901 17 O -0.669185 1.321166 18 O -0.652230 1.056832 19 O -0.617234 1.177214 20 O -0.608546 1.205733 21 O -0.600365 1.270208 22 O -0.593325 1.181816 23 O -0.591777 1.246034 24 O -0.591154 1.178857 25 O -0.525547 2.046929 26 O -0.508924 1.479399 27 O -0.500478 1.459188 28 V -0.181836 1.690724 29 V -0.141181 1.515107 30 V -0.123822 1.241608 31 V -0.082979 1.576898 32 V -0.078099 1.435440 33 V -0.071067 1.592037 34 V -0.061147 1.451272 35 V -0.041468 1.283949 36 V -0.036936 1.206371 37 V -0.035566 1.382625 38 V -0.020978 0.990258 39 V -0.020242 1.150605 40 V -0.016715 1.456727 41 V 0.004102 1.340463 42 V 0.012913 1.885417 43 V 0.023810 1.118297 44 V 0.033567 1.132097 45 V 0.038969 1.695119 46 V 0.171903 1.422233 47 V 0.278944 1.736956 48 V 0.279568 1.763133 49 V 0.288417 1.831247 50 V 0.293885 1.791556 51 V 0.349904 2.150806 52 V 0.360635 2.219299 53 V 0.393655 2.048327 54 V 0.418858 1.876290 55 V 0.442631 1.889532 56 V 0.471410 2.233986 57 V 0.490435 2.239864 58 V 0.519988 1.883176 59 V 0.526422 2.607614 60 V 0.547538 2.502581 61 V 0.578536 2.331082 62 V 0.588192 2.402897 63 V 0.609394 2.541858 64 V 0.619128 2.194216 65 V 0.636480 2.376559 66 V 0.642032 2.203103 67 V 0.668945 2.491535 68 V 0.681973 2.116933 69 V 0.682423 2.232056 70 V 0.695467 2.260853 71 V 0.714779 2.541041 72 V 0.726541 2.381124 73 V 0.732832 2.464111 74 V 0.745148 2.345652 75 V 0.776227 2.508498 76 V 0.778240 2.644604 77 V 0.801502 2.417202 78 V 0.818595 3.491314 79 V 0.823865 2.293020 80 V 0.997687 2.417416 81 V 1.027471 2.361936 82 V 1.097910 2.726230 83 V 1.246546 2.457026 84 V 1.252765 2.638768 85 V 1.261047 2.520237 86 V 1.263222 2.562409 87 V 1.290651 2.562887 88 V 1.306892 2.577439 89 V 1.344877 2.648040 90 V 1.371031 2.654081 91 V 1.451725 2.820323 92 V 1.523607 2.940799 93 V 1.550270 3.162086 94 V 1.600094 3.231909 95 V 1.609390 3.164765 96 V 1.613864 3.155080 97 V 1.633733 2.951264 98 V 1.657594 3.335205 99 V 1.667055 3.289476 100 V 1.687042 3.372512 101 V 1.689613 3.090981 102 V 1.763999 3.075079 103 V 1.771888 3.177999 104 V 1.815517 2.887261 105 V 1.820100 3.057087 106 V 1.826436 2.875485 107 V 1.838224 3.140517 108 V 1.860218 3.205396 109 V 1.867987 3.299255 110 V 1.890662 3.242809 111 V 1.890848 3.390151 112 V 1.905112 3.354896 113 V 1.908727 3.393831 114 V 1.920223 3.184895 115 V 1.946589 3.321857 116 V 1.971660 3.582925 117 V 2.075317 3.269924 118 V 2.102746 3.508297 119 V 2.112335 3.502237 120 V 2.168272 3.522417 121 V 2.204222 3.374383 122 V 2.213529 3.366003 123 V 2.314559 3.574232 124 V 2.387795 3.698944 125 V 2.407976 3.723081 126 V 2.432912 3.733076 127 V 2.436443 3.607944 128 V 2.455256 3.596178 129 V 2.465465 3.664482 130 V 2.479065 3.830339 131 V 2.494194 3.929633 132 V 2.533538 3.915179 133 V 2.616149 4.493612 134 V 2.655557 3.792840 135 V 2.670366 3.904419 136 V 2.674492 3.899356 137 V 2.711572 4.080546 138 V 2.712399 4.107297 139 V 2.731741 4.215359 140 V 2.768339 4.285456 141 V 2.800206 4.289660 142 V 2.944049 5.218019 143 V 2.998139 5.257280 144 V 3.031254 4.967064 145 V 3.033605 4.946517 146 V 3.150062 5.538998 147 V 3.194156 5.054471 148 V 3.202217 5.058068 149 V 3.219758 5.088142 150 V 3.223436 5.112197 151 V 3.232716 5.216151 152 V 3.298888 5.172388 153 V 3.310905 5.146246 154 V 3.904760 10.327359 155 V 3.973249 10.477847 156 V 4.097285 10.384650 157 V 4.306916 10.109598 158 V 4.322875 10.125531 159 V 4.335507 10.131171 160 V 4.544545 10.579270 Total kinetic energy from orbitals= 3.033944043443D+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: Ammonium EWG MO Analysis 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 C 1 S Cor( 1S) 1.99946 -10.30720 2 C 1 S Val( 2S) 1.11683 -0.49284 3 C 1 S Ryd( 3S) 0.00127 1.11982 4 C 1 S Ryd( 4S) 0.00001 4.12129 5 C 1 px Val( 2p) 0.90276 -0.28771 6 C 1 px Ryd( 3p) 0.00338 0.42959 7 C 1 py Val( 2p) 1.16295 -0.30779 8 C 1 py Ryd( 3p) 0.00327 0.48281 9 C 1 pz Val( 2p) 1.28863 -0.31677 10 C 1 pz Ryd( 3p) 0.00302 0.51316 11 C 1 dxy Ryd( 3d) 0.00123 2.19105 12 C 1 dxz Ryd( 3d) 0.00017 1.85127 13 C 1 dyz Ryd( 3d) 0.00094 2.31909 14 C 1 dx2y2 Ryd( 3d) 0.00047 1.93865 15 C 1 dz2 Ryd( 3d) 0.00092 2.16071 16 H 2 S Val( 1S) 0.72821 -0.10598 17 H 2 S Ryd( 2S) 0.00051 0.46540 18 H 2 px Ryd( 2p) 0.00006 2.10123 19 H 2 py Ryd( 2p) 0.00018 2.36233 20 H 2 pz Ryd( 2p) 0.00026 2.60074 21 H 3 S Val( 1S) 0.72828 -0.10611 22 H 3 S Ryd( 2S) 0.00051 0.46569 23 H 3 px Ryd( 2p) 0.00006 2.10085 24 H 3 py Ryd( 2p) 0.00018 2.36881 25 H 3 pz Ryd( 2p) 0.00026 2.59445 26 H 4 S Val( 1S) 0.72217 -0.10111 27 H 4 S Ryd( 2S) 0.00046 0.46218 28 H 4 px Ryd( 2p) 0.00029 2.50053 29 H 4 py Ryd( 2p) 0.00015 2.41874 30 H 4 pz Ryd( 2p) 0.00006 2.15937 31 C 5 S Cor( 1S) 1.99946 -10.30176 32 C 5 S Val( 2S) 1.11893 -0.48844 33 C 5 S Ryd( 3S) 0.00134 1.10023 34 C 5 S Ryd( 4S) 0.00001 4.12384 35 C 5 px Val( 2p) 1.29634 -0.31277 36 C 5 px Ryd( 3p) 0.00299 0.51948 37 C 5 py Val( 2p) 1.11787 -0.29909 38 C 5 py Ryd( 3p) 0.00328 0.48052 39 C 5 pz Val( 2p) 0.94125 -0.28536 40 C 5 pz Ryd( 3p) 0.00334 0.43204 41 C 5 dxy Ryd( 3d) 0.00088 2.32130 42 C 5 dxz Ryd( 3d) 0.00017 1.84543 43 C 5 dyz Ryd( 3d) 0.00135 2.18324 44 C 5 dx2y2 Ryd( 3d) 0.00047 1.97303 45 C 5 dz2 Ryd( 3d) 0.00085 2.14443 46 H 6 S Val( 1S) 0.72526 -0.09952 47 H 6 S Ryd( 2S) 0.00048 0.46681 48 H 6 px Ryd( 2p) 0.00022 2.54466 49 H 6 py Ryd( 2p) 0.00022 2.42833 50 H 6 pz Ryd( 2p) 0.00005 2.10672 51 H 7 S Val( 1S) 0.71683 -0.09019 52 H 7 S Ryd( 2S) 0.00062 0.50393 53 H 7 px Ryd( 2p) 0.00030 2.66979 54 H 7 py Ryd( 2p) 0.00016 2.32581 55 H 7 pz Ryd( 2p) 0.00005 2.11698 56 H 8 S Val( 1S) 0.72952 -0.10255 57 H 8 S Ryd( 2S) 0.00050 0.46720 58 H 8 px Ryd( 2p) 0.00006 2.16569 59 H 8 py Ryd( 2p) 0.00012 2.33915 60 H 8 pz Ryd( 2p) 0.00033 2.57248 61 C 9 S Cor( 1S) 1.99946 -10.30173 62 C 9 S Val( 2S) 1.11899 -0.48845 63 C 9 S Ryd( 3S) 0.00134 1.10057 64 C 9 S Ryd( 4S) 0.00001 4.12376 65 C 9 px Val( 2p) 1.29628 -0.31275 66 C 9 px Ryd( 3p) 0.00298 0.51970 67 C 9 py Val( 2p) 1.12343 -0.29951 68 C 9 py Ryd( 3p) 0.00327 0.48202 69 C 9 pz Val( 2p) 0.93560 -0.28496 70 C 9 pz Ryd( 3p) 0.00335 0.43077 71 C 9 dxy Ryd( 3d) 0.00088 2.32194 72 C 9 dxz Ryd( 3d) 0.00017 1.84484 73 C 9 dyz Ryd( 3d) 0.00134 2.18523 74 C 9 dx2y2 Ryd( 3d) 0.00046 1.97446 75 C 9 dz2 Ryd( 3d) 0.00086 2.14124 76 H 10 S Val( 1S) 0.72955 -0.10258 77 H 10 S Ryd( 2S) 0.00050 0.46729 78 H 10 px Ryd( 2p) 0.00006 2.16562 79 H 10 py Ryd( 2p) 0.00012 2.34729 80 H 10 pz Ryd( 2p) 0.00033 2.56448 81 H 11 S Val( 1S) 0.71682 -0.09014 82 H 11 S Ryd( 2S) 0.00062 0.50412 83 H 11 px Ryd( 2p) 0.00030 2.66963 84 H 11 py Ryd( 2p) 0.00016 2.32667 85 H 11 pz Ryd( 2p) 0.00005 2.11637 86 H 12 S Val( 1S) 0.72529 -0.09952 87 H 12 S Ryd( 2S) 0.00048 0.46687 88 H 12 px Ryd( 2p) 0.00022 2.54526 89 H 12 py Ryd( 2p) 0.00022 2.42853 90 H 12 pz Ryd( 2p) 0.00005 2.10598 91 C 13 S Cor( 1S) 1.99915 -10.34206 92 C 13 S Val( 2S) 1.05527 -0.47726 93 C 13 S Ryd( 3S) 0.00201 1.23118 94 C 13 S Ryd( 4S) 0.00004 4.18102 95 C 13 px Val( 2p) 0.92140 -0.31017 96 C 13 px Ryd( 3p) 0.00333 0.47131 97 C 13 py Val( 2p) 1.04674 -0.32371 98 C 13 py Ryd( 3p) 0.00184 0.45371 99 C 13 pz Val( 2p) 1.31921 -0.34820 100 C 13 pz Ryd( 3p) 0.00431 0.69609 101 C 13 dxy Ryd( 3d) 0.00140 2.07482 102 C 13 dxz Ryd( 3d) 0.00037 1.82425 103 C 13 dyz Ryd( 3d) 0.00100 2.29063 104 C 13 dx2y2 Ryd( 3d) 0.00065 1.95705 105 C 13 dz2 Ryd( 3d) 0.00095 2.10099 106 H 14 S Val( 1S) 0.68971 -0.10782 107 H 14 S Ryd( 2S) 0.00091 0.44772 108 H 14 px Ryd( 2p) 0.00006 2.16066 109 H 14 py Ryd( 2p) 0.00018 2.37551 110 H 14 pz Ryd( 2p) 0.00027 2.59477 111 H 15 S Val( 1S) 0.68976 -0.10792 112 H 15 S Ryd( 2S) 0.00092 0.44791 113 H 15 px Ryd( 2p) 0.00006 2.16020 114 H 15 py Ryd( 2p) 0.00019 2.38282 115 H 15 pz Ryd( 2p) 0.00027 2.58736 116 N 16 S Cor( 1S) 1.99950 -14.50010 117 N 16 S Val( 2S) 1.25952 -0.83728 118 N 16 S Ryd( 3S) 0.00071 1.53828 119 N 16 S Ryd( 4S) 0.00001 3.83146 120 N 16 px Val( 2p) 1.32829 -0.51446 121 N 16 px Ryd( 3p) 0.00033 0.76744 122 N 16 py Val( 2p) 1.33982 -0.51464 123 N 16 py Ryd( 3p) 0.00044 0.79824 124 N 16 pz Val( 2p) 1.35550 -0.51536 125 N 16 pz Ryd( 3p) 0.00039 0.82629 126 N 16 dxy Ryd( 3d) 0.00110 2.10133 127 N 16 dxz Ryd( 3d) 0.00070 1.70622 128 N 16 dyz Ryd( 3d) 0.00101 2.11360 129 N 16 dx2y2 Ryd( 3d) 0.00070 1.80855 130 N 16 dz2 Ryd( 3d) 0.00103 2.01873 131 C 17 S Cor( 1S) 1.99940 -10.27353 132 C 17 S Val( 2S) 0.83804 -0.32312 133 C 17 S Ryd( 3S) 0.00738 0.93433 134 C 17 S Ryd( 4S) 0.00029 3.48941 135 C 17 px Val( 2p) 0.99191 -0.15437 136 C 17 px Ryd( 3p) 0.01578 0.56759 137 C 17 py Val( 2p) 0.97787 -0.24500 138 C 17 py Ryd( 3p) 0.00534 0.53274 139 C 17 pz Val( 2p) 0.95089 -0.27663 140 C 17 pz Ryd( 3p) 0.00233 0.46878 141 C 17 dxy Ryd( 3d) 0.00047 2.51490 142 C 17 dxz Ryd( 3d) 0.00055 2.09252 143 C 17 dyz Ryd( 3d) 0.00028 1.73460 144 C 17 dx2y2 Ryd( 3d) 0.00058 2.37297 145 C 17 dz2 Ryd( 3d) 0.00019 1.95613 146 N 18 S Cor( 1S) 1.99966 -14.24950 147 N 18 S Val( 2S) 1.59681 -0.75083 148 N 18 S Ryd( 3S) 0.00415 1.73391 149 N 18 S Ryd( 4S) 0.00000 3.91901 150 N 18 px Val( 2p) 1.39905 -0.33177 151 N 18 px Ryd( 3p) 0.00154 0.64313 152 N 18 py Val( 2p) 1.11082 -0.31116 153 N 18 py Ryd( 3p) 0.00093 0.64927 154 N 18 pz Val( 2p) 1.05918 -0.30481 155 N 18 pz Ryd( 3p) 0.00023 0.65135 156 N 18 dxy Ryd( 3d) 0.00411 2.03434 157 N 18 dxz Ryd( 3d) 0.00350 1.69262 158 N 18 dyz Ryd( 3d) 0.00082 1.61292 159 N 18 dx2y2 Ryd( 3d) 0.00407 1.86790 160 N 18 dz2 Ryd( 3d) 0.00137 1.78351 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48532 1.99946 4.47117 0.01469 6.48532 H 2 0.27078 0.00000 0.72821 0.00101 0.72922 H 3 0.27070 0.00000 0.72828 0.00102 0.72930 H 4 0.27687 0.00000 0.72217 0.00096 0.72313 C 5 -0.48853 1.99946 4.47439 0.01468 6.48853 H 6 0.27376 0.00000 0.72526 0.00098 0.72624 H 7 0.28204 0.00000 0.71683 0.00113 0.71796 H 8 0.26947 0.00000 0.72952 0.00101 0.73053 C 9 -0.48843 1.99946 4.47430 0.01467 6.48843 H 10 0.26944 0.00000 0.72955 0.00101 0.73056 H 11 0.28205 0.00000 0.71682 0.00113 0.71795 H 12 0.27373 0.00000 0.72529 0.00098 0.72627 C 13 -0.35766 1.99915 4.34262 0.01589 6.35766 H 14 0.30886 0.00000 0.68971 0.00143 0.69114 H 15 0.30881 0.00000 0.68976 0.00143 0.69119 N 16 -0.28903 1.99950 5.28313 0.00641 7.28903 C 17 0.20870 1.99940 3.75871 0.03319 5.79130 N 18 -0.18625 1.99966 5.16585 0.02074 7.18625 ======================================================================= * Total * 1.00000 13.99608 39.87159 0.13233 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87159 ( 99.6790% of 40) Natural Minimal Basis 53.86767 ( 99.7549% of 54) Natural Rydberg Basis 0.13233 ( 0.2451% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.72) C 5 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.72) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.72) H 12 1S( 0.73) C 13 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 14 1S( 0.69) H 15 1S( 0.69) N 16 [core]2S( 1.26)2p( 4.02) 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. (1.99104) BD ( 1) C 1 - H 2 ( 63.56%) 0.7972* C 1 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5146 0.0037 -0.0004 0.0242 0.0248 0.4799 0.0045 -0.7092 0.0116 -0.0017 0.0020 -0.0176 -0.0056 0.0134 ( 36.44%) 0.6037* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0140 0.0178 2. (1.99102) BD ( 1) C 1 - H 3 ( 63.55%) 0.7972* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 0.5144 0.0037 -0.0004 0.0221 0.0248 0.4873 0.0044 0.7043 -0.0116 -0.0018 -0.0021 0.0178 -0.0058 0.0131 ( 36.45%) 0.6037* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0142 -0.0176 3. (1.98974) BD ( 1) C 1 - H 4 ( 63.82%) 0.7988* C 1 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 0.0040 -0.0001 -0.0196 0.0001 -0.0001 -0.0024 -0.0110 ( 36.18%) 0.6015* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0197 0.0122 -0.0001 4. (1.98350) BD ( 1) C 1 - N 16 ( 33.36%) 0.5776* C 1 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.7719 -0.0313 -0.4420 -0.0220 0.0012 0.0000 0.0302 -0.0001 -0.0001 0.0178 -0.0207 ( 66.64%) 0.8163* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5022 0.0001 0.0000 0.7473 0.0013 0.4348 -0.0042 -0.0016 0.0000 0.0136 0.0000 0.0000 0.0068 -0.0094 5. (1.98976) BD ( 1) C 5 - H 6 ( 63.66%) 0.7979* C 5 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 0.6588 -0.0134 -0.5464 -0.0063 0.0342 -0.0220 -0.0184 0.0041 -0.0034 0.0058 -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. (1.98996) BD ( 1) C 5 - H 7 ( 64.14%) 0.8009* C 5 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.7483 0.0135 -0.4116 -0.0089 0.0193 -0.0226 0.0149 -0.0039 -0.0022 0.0121 -0.0110 ( 35.86%) 0.5989* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0192 0.0130 0.0032 7. (1.99102) BD ( 1) C 5 - H 8 ( 63.48%) 0.7967* C 5 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.0576 -0.0020 0.5112 -0.0250 -0.6858 -0.0116 0.0019 -0.0024 -0.0200 -0.0088 0.0067 ( 36.52%) 0.6043* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0012 -0.0095 0.0211 8. (1.98448) BD ( 1) C 5 - N 16 ( 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 0.0431 0.0037 0.5181 0.0217 0.7240 0.0327 0.0018 0.0029 0.0337 -0.0119 0.0200 ( 66.88%) 0.8178* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 0.5036 -0.0013 -0.0001 -0.0503 0.0011 -0.4977 -0.0009 -0.7042 0.0008 0.0011 0.0018 0.0140 -0.0046 0.0090 9. (1.99101) BD ( 1) C 9 - H 10 ( 63.48%) 0.7967* C 9 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.0557 -0.0020 0.5191 -0.0249 0.6799 0.0119 0.0019 0.0023 0.0200 -0.0091 0.0063 ( 36.52%) 0.6043* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0012 -0.0098 -0.0210 10. (1.98996) BD ( 1) C 9 - H 11 ( 64.14%) 0.8009* C 9 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.7479 -0.0135 0.4123 0.0087 0.0163 -0.0227 -0.0149 -0.0038 -0.0022 -0.0120 0.0110 ( 35.86%) 0.5989* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0192 -0.0130 0.0033 11. (1.98975) BD ( 1) C 9 - H 12 ( 63.66%) 0.7979* C 9 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 0.6592 -0.0134 -0.5462 -0.0060 -0.0265 0.0221 -0.0184 -0.0038 0.0032 0.0058 -0.0110 ( 36.34%) 0.6028* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0160 0.0164 -0.0033 12. (1.98447) BD ( 1) C 9 - N 16 ( 33.12%) 0.5755* C 9 s( 20.22%)p 3.94( 79.61%)d 0.01( 0.17%) -0.0003 -0.4490 0.0244 -0.0023 -0.0444 -0.0037 -0.5098 -0.0213 0.7299 0.0329 -0.0018 0.0030 0.0334 0.0115 -0.0207 ( 66.88%) 0.8178* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.0517 -0.0011 0.4897 0.0009 -0.7097 0.0008 -0.0011 0.0019 0.0139 0.0044 -0.0093 13. (1.97040) BD ( 1) C 13 - H 14 ( 65.40%) 0.8087* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5110 0.0071 -0.0006 0.0961 -0.0139 0.4741 0.0128 -0.7097 0.0192 0.0025 -0.0019 -0.0160 -0.0036 0.0134 ( 34.60%) 0.5882* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0007 -0.0151 0.0181 14. (1.97038) BD ( 1) C 13 - H 15 ( 65.40%) 0.8087* C 13 s( 26.10%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.0964 -0.0139 0.4832 0.0126 0.7036 -0.0194 0.0025 0.0019 0.0162 -0.0038 0.0130 ( 34.60%) 0.5883* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0007 -0.0154 -0.0179 15. (1.97746) BD ( 1) C 13 - N 16 ( 35.48%) 0.5956* C 13 s( 20.81%)p 3.80( 79.04%)d 0.01( 0.14%) 0.0000 -0.4558 0.0204 0.0000 -0.6427 -0.0249 0.6135 0.0174 -0.0039 -0.0001 0.0320 -0.0002 0.0002 0.0011 0.0197 ( 64.52%) 0.8033* N 16 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 -0.4906 0.0010 -0.0003 0.6602 -0.0021 -0.5684 -0.0037 0.0039 0.0000 0.0166 -0.0001 0.0001 -0.0024 0.0097 16. (1.98886) BD ( 1) C 13 - C 17 ( 51.35%) 0.7166* C 13 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5196 0.0093 -0.0016 0.7525 0.0109 0.4035 -0.0128 -0.0028 0.0001 -0.0205 0.0001 0.0001 -0.0105 0.0126 ( 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 -0.6223 0.0128 -0.3030 -0.0093 0.0021 0.0001 -0.0114 0.0001 0.0000 -0.0124 0.0105 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 -0.6290 -0.0592 -0.3471 -0.0265 0.0023 0.0002 0.0114 -0.0001 -0.0001 0.0068 -0.0084 ( 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 0.6637 0.0069 0.3230 0.0044 -0.0023 0.0000 0.0412 -0.0003 -0.0001 0.0315 -0.0303 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 0.0003 0.0000 0.0064 -0.0001 0.9996 -0.0159 -0.0001 -0.0193 -0.0134 0.0001 0.0002 ( 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 0.0003 0.0000 0.0064 0.0001 0.9978 0.0143 0.0004 0.0574 0.0278 -0.0002 -0.0003 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 0.0256 -0.0157 -0.0026 -0.4600 0.0087 0.8869 -0.0209 -0.0055 0.0001 -0.0102 0.0001 0.0001 0.0174 0.0011 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.44( 0.40%) 0.0000 0.0160 -0.0026 0.0004 -0.4498 -0.0058 0.8906 0.0143 -0.0056 -0.0001 0.0386 -0.0002 -0.0003 -0.0506 0.0004 20. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99945) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 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. (1.99950) CR ( 1) N 16 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 25. (1.99940) CR ( 1) C 17 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 26. (1.99965) CR ( 1) N 18 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 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 -0.5930 0.0232 -0.3128 0.0146 0.0022 -0.0001 -0.0181 0.0001 0.0001 -0.0133 0.0125 28. (0.00310) RY*( 1) C 1 s( 0.00%)p 1.00( 91.10%)d 0.10( 8.89%) 0.0000 0.0025 0.0055 -0.0008 -0.0135 -0.4836 0.0191 0.8223 -0.0005 -0.0214 -0.1829 0.0051 0.0042 0.2239 -0.0727 29. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0001 -0.0001 0.0000 -0.0003 -0.0098 0.0004 0.0192 0.0206 0.9501 -0.0039 -0.2142 -0.2249 0.0053 0.0004 30. (0.00137) RY*( 3) C 1 s( 61.05%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0070 0.7813 0.0068 -0.0374 0.5282 -0.0233 0.2995 0.0000 -0.0006 0.0893 -0.0001 -0.0001 0.0691 -0.0780 31. (0.00027) RY*( 4) C 1 s( 36.53%)p 1.66( 60.48%)d 0.08( 2.99%) 0.0000 0.0170 0.5738 0.1891 0.0301 -0.6632 0.0180 -0.4047 0.0000 0.0013 0.1090 -0.0002 0.0000 0.1014 -0.0880 32. (0.00002) RY*( 5) C 1 s( 2.93%)p 1.24( 3.63%)d31.88( 93.43%) 33. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 4.84%)d19.67( 95.16%) 34. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 4.87%)d19.52( 95.13%) 35. (0.00002) RY*( 8) C 1 s( 1.51%)p 3.36( 5.08%)d61.83( 93.41%) 36. (0.00001) RY*( 9) C 1 s( 2.15%)p 0.27( 0.59%)d45.33( 97.26%) 37. (0.00000) RY*(10) C 1 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 38. (0.00051) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0240 0.0182 -0.0341 39. (0.00005) RY*( 2) H 2 s( 0.01%)p99.99( 99.99%) 40. (0.00005) RY*( 3) H 2 s( 0.01%)p 1.00( 99.99%) 41. (0.00000) RY*( 4) H 2 s( 0.24%)p99.99( 99.76%) 42. (0.00051) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0238 0.0185 0.0339 43. (0.00005) RY*( 2) H 3 s( 0.01%)p99.99( 99.99%) 44. (0.00005) RY*( 3) H 3 s( 0.01%)p 1.00( 99.99%) 45. (0.00000) RY*( 4) H 3 s( 0.24%)p99.99( 99.76%) 46. (0.00046) RY*( 1) H 4 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0361 -0.0230 0.0002 47. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00006) 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 0.0265 -0.0018 -0.0028 -0.1130 -0.0159 -0.7840 0.0129 0.5317 -0.0277 -0.0283 -0.1262 0.0634 0.2592 51. (0.00283) RY*( 2) C 5 s( 0.01%)p 1.00( 91.04%)d 0.10( 8.96%) 0.0000 -0.0015 0.0076 -0.0035 0.0226 0.9459 -0.0032 -0.1191 -0.0004 0.0303 0.2322 0.1809 -0.0186 0.0493 0.0127 52. (0.00149) RY*( 3) C 5 s( 59.53%)p 0.65( 38.87%)d 0.03( 1.60%) 0.0000 -0.0069 0.7715 0.0034 0.0031 -0.0225 0.0271 -0.3338 0.0376 -0.5241 -0.0183 -0.0043 0.1138 -0.0351 0.0380 53. (0.00029) RY*( 4) C 5 s( 37.69%)p 1.56( 58.64%)d 0.10( 3.67%) 0.0000 0.0167 0.5873 0.1779 -0.0013 0.0355 -0.0201 0.4375 -0.0290 0.6265 0.0069 -0.0022 0.1515 -0.0768 0.0885 54. (0.00002) RY*( 5) C 5 s( 0.73%)p 7.89( 5.74%)d99.99( 93.53%) 55. (0.00002) RY*( 6) C 5 s( 0.14%)p22.58( 3.13%)d99.99( 96.73%) 56. (0.00002) RY*( 7) C 5 s( 3.58%)p 0.66( 2.35%)d26.29( 94.07%) 57. (0.00001) RY*( 8) C 5 s( 1.09%)p 0.72( 0.79%)d89.89( 98.12%) 58. (0.00002) RY*( 9) C 5 s( 3.60%)p 1.76( 6.36%)d24.99( 90.04%) 59. (0.00000) RY*(10) C 5 s( 93.54%)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 0.0273 -0.0329 -0.0117 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. (0.00062) RY*( 1) H 7 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0125 -0.0361 -0.0167 65. (0.00006) RY*( 2) H 7 s( 0.13%)p99.99( 99.87%) 66. (0.00005) RY*( 3) H 7 s( 0.02%)p99.99( 99.98%) 67. (0.00001) RY*( 4) H 7 s( 0.09%)p99.99( 99.91%) 68. (0.00050) RY*( 1) H 8 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0012 0.0109 -0.0407 69. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 72. (0.00309) RY*( 1) C 9 s( 0.07%)p99.99( 91.05%)d99.99( 8.88%) 0.0000 -0.0007 0.0268 -0.0017 -0.0029 -0.1162 -0.0160 -0.7895 -0.0127 -0.5227 -0.0287 0.0286 0.1319 0.0616 0.2567 73. (0.00282) RY*( 2) C 9 s( 0.01%)p 1.00( 91.02%)d 0.10( 8.98%) 0.0000 -0.0015 0.0066 -0.0036 0.0226 0.9454 -0.0032 -0.1224 0.0005 -0.0301 0.2303 -0.1835 0.0205 0.0497 0.0129 74. (0.00149) RY*( 3) C 9 s( 59.58%)p 0.65( 38.82%)d 0.03( 1.60%) 0.0000 -0.0069 0.7719 0.0034 0.0032 -0.0221 0.0266 -0.3275 -0.0379 0.5275 -0.0178 0.0039 -0.1135 -0.0338 0.0402 75. (0.00029) RY*( 4) C 9 s( 37.63%)p 1.56( 58.70%)d 0.10( 3.68%) 0.0000 0.0168 0.5869 0.1775 -0.0013 0.0367 -0.0198 0.4307 0.0293 -0.6316 0.0074 0.0016 -0.1505 -0.0754 0.0915 76. (0.00002) RY*( 5) C 9 s( 0.72%)p 7.83( 5.66%)d99.99( 93.61%) 77. (0.00002) RY*( 6) C 9 s( 0.14%)p22.98( 3.23%)d99.99( 96.63%) 78. (0.00002) RY*( 7) C 9 s( 3.50%)p 0.72( 2.52%)d26.84( 93.98%) 79. (0.00001) RY*( 8) C 9 s( 1.05%)p 0.73( 0.76%)d93.58( 98.19%) 80. (0.00002) RY*( 9) C 9 s( 3.72%)p 1.67( 6.22%)d24.18( 90.05%) 81. (0.00000) RY*(10) C 9 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.09%) 82. (0.00050) RY*( 1) H 10 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0015 0.0114 0.0405 83. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 84. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 85. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 86. (0.00062) RY*( 1) H 11 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0124 -0.0357 0.0168 87. (0.00006) RY*( 2) H 11 s( 0.12%)p99.99( 99.88%) 88. (0.00005) RY*( 3) H 11 s( 0.02%)p99.99( 99.98%) 89. (0.00001) RY*( 4) H 11 s( 0.09%)p99.99( 99.91%) 90. (0.00048) RY*( 1) H 12 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0275 -0.0327 0.0117 91. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.25%)p99.99( 99.75%) 94. (0.00384) RY*( 1) C 13 s( 0.00%)p 1.00( 91.02%)d 0.10( 8.98%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0007 0.0002 0.0060 0.0324 0.9535 0.0005 0.0852 -0.2872 0.0015 0.0032 95. (0.00324) RY*( 2) C 13 s( 0.73%)p99.99( 88.43%)d14.87( 10.84%) 0.0000 -0.0011 0.0802 0.0292 0.0072 -0.8387 -0.0190 -0.4249 0.0001 0.0020 -0.0170 -0.0001 -0.0011 -0.3189 0.0797 96. (0.00182) RY*( 3) C 13 s( 87.81%)p 0.12( 10.33%)d 0.02( 1.86%) 0.0000 0.0025 0.9370 0.0109 0.0140 -0.0434 -0.0290 0.3169 0.0002 -0.0023 0.0973 -0.0008 -0.0009 -0.0853 -0.0426 97. (0.00064) RY*( 4) C 13 s( 1.70%)p30.61( 52.01%)d27.24( 46.29%) 0.0000 0.0128 0.1263 -0.0295 -0.0065 0.4665 0.0027 -0.5499 0.0000 0.0035 0.4800 -0.0029 -0.0011 -0.4441 0.1877 98. (0.00037) RY*( 5) C 13 s( 8.25%)p 4.68( 38.59%)d 6.44( 53.16%) 0.0000 0.0090 0.2871 -0.0054 -0.0355 0.2236 0.0261 -0.5779 -0.0001 0.0037 -0.6576 0.0008 -0.0023 0.2334 -0.2112 99. (0.00038) RY*( 6) C 13 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0012 0.0001 -0.0001 0.0006 0.0000 -0.0021 -0.0100 0.0261 0.0039 0.9318 0.3618 -0.0012 -0.0053 100. (0.00004) RY*( 7) C 13 s( 0.67%)p15.42( 10.30%)d99.99( 89.03%) 101. (0.00003) RY*( 8) C 13 s( 97.32%)p 0.00( 0.17%)d 0.03( 2.50%) 102. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 8.95%)d10.17( 91.05%) 103. (0.00001) RY*(10) C 13 s( 3.48%)p 0.13( 0.44%)d27.58( 96.08%) 104. (0.00094) RY*( 1) H 14 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 -0.1217 -0.0239 -0.0699 105. (0.00005) RY*( 2) H 14 s( 1.36%)p72.66( 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( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 -0.1217 -0.0230 0.0702 109. (0.00005) RY*( 2) H 15 s( 1.36%)p72.61( 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. (0.00075) RY*( 1) N 16 s( 72.01%)p 0.10( 6.91%)d 0.29( 21.07%) 0.0000 0.0011 0.8486 -0.0029 -0.0045 0.2232 0.0009 0.1389 -0.0001 -0.0008 0.2726 -0.0033 -0.0049 -0.3459 -0.1292 113. (0.00075) RY*( 2) N 16 s( 0.00%)p 1.00( 23.74%)d 3.21( 76.26%) 0.0000 0.0000 0.0006 0.0001 0.0000 0.0007 0.0000 -0.0022 -0.0070 -0.4872 0.0043 0.7620 -0.4265 0.0015 0.0075 114. (0.00068) RY*( 3) N 16 s( 14.56%)p 0.02( 0.24%)d 5.85( 85.21%) 0.0000 0.0008 0.3809 0.0225 -0.0008 -0.0348 0.0074 -0.0331 -0.0001 -0.0005 -0.0480 -0.0045 0.0071 0.5989 0.7007 115. (0.00065) RY*( 4) N 16 s( 0.00%)p 1.00( 10.10%)d 8.90( 89.90%) 0.0000 0.0000 0.0047 0.0000 -0.0001 -0.0027 0.0001 -0.0022 0.0163 0.3173 0.0061 0.6095 0.7262 -0.0014 -0.0043 116. (0.00061) RY*( 5) N 16 s( 5.14%)p 7.58( 38.99%)d10.86( 55.87%) 0.0000 0.0008 0.2239 -0.0363 -0.0101 -0.3896 -0.0127 -0.4876 -0.0001 0.0016 0.2027 -0.0013 -0.0079 0.4666 -0.5476 117. (0.00057) RY*( 6) N 16 s( 6.25%)p 0.43( 2.69%)d14.58( 91.06%) 0.0000 0.0000 0.2491 0.0209 0.0184 0.1038 -0.0113 0.1253 0.0001 0.0011 -0.8952 0.0076 -0.0017 0.1349 -0.3015 118. (0.00040) RY*( 7) N 16 s( 1.69%)p31.76( 53.56%)d26.53( 44.75%) 0.0000 0.0003 0.1167 -0.0570 0.0046 -0.3076 0.0101 -0.6640 -0.0001 0.0022 -0.2818 -0.0012 -0.0006 -0.5183 0.3154 119. (0.00022) RY*( 8) N 16 s( 0.00%)p 1.00( 66.21%)d 0.51( 33.79%) 0.0000 -0.0001 0.0003 0.0001 0.0000 0.0073 0.0000 -0.0089 0.0092 -0.8136 -0.0017 -0.2185 0.5386 -0.0002 -0.0076 120. (0.00021) RY*( 9) N 16 s( 0.91%)p99.99( 97.24%)d 2.03( 1.85%) 0.0000 0.0032 0.0949 0.0097 0.0035 -0.8313 0.0015 0.5303 0.0001 -0.0101 -0.0278 -0.0019 0.0042 -0.1271 0.0386 121. (0.00001) RY*(10) N 16 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 122. (0.01851) 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 -0.0589 0.7990 -0.0231 0.4141 0.0002 -0.0028 0.0486 -0.0003 -0.0001 0.0482 -0.0399 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.44%)d 0.17( 14.56%) 0.0000 0.0000 0.0005 0.0002 0.0000 -0.0006 -0.0001 -0.0057 -0.0236 -0.9240 -0.0021 -0.3169 -0.2124 0.0014 0.0025 124. (0.00211) RY*( 3) C 17 s( 15.13%)p 5.25( 79.47%)d 0.36( 5.40%) 0.0000 -0.0184 0.3815 0.0734 -0.0336 -0.5541 0.0170 0.6973 -0.0001 -0.0039 0.1679 -0.0009 -0.0007 -0.1602 0.0127 125. (0.00086) RY*( 4) C 17 s( 67.55%)p 0.32( 21.72%)d 0.16( 10.73%) 0.0000 -0.0087 0.7569 0.3202 -0.0281 -0.1325 -0.0161 -0.4457 0.0001 0.0032 -0.2554 0.0019 0.0016 0.2050 -0.0028 126. (0.00009) RY*( 5) C 17 s( 66.85%)p 0.06( 4.04%)d 0.44( 29.11%) 127. (0.00003) RY*( 6) C 17 s( 0.00%)p 1.00( 7.02%)d13.25( 92.98%) 128. (0.00002) RY*( 7) C 17 s( 23.26%)p 0.28( 6.57%)d 3.02( 70.16%) 129. (0.00001) RY*( 8) C 17 s( 8.94%)p 0.68( 6.11%)d 9.51( 84.95%) 130. (0.00001) RY*( 9) C 17 s( 0.00%)p 1.00( 7.60%)d12.17( 92.40%) 131. (0.00000) RY*(10) C 17 s( 0.22%)p 3.86( 0.86%)d99.99( 98.91%) 132. (0.00222) RY*( 1) N 18 s( 72.03%)p 0.38( 27.08%)d 0.01( 0.89%) 0.0000 0.0254 0.8481 0.0180 0.0314 -0.3753 0.0183 -0.3587 -0.0001 0.0025 -0.0352 0.0002 0.0000 -0.0771 0.0411 133. (0.00016) RY*( 2) N 18 s( 21.23%)p 2.90( 61.55%)d 0.81( 17.22%) 0.0000 -0.0221 0.4449 -0.1177 0.0034 0.7700 0.0008 0.1505 0.0000 -0.0009 0.3233 -0.0023 -0.0015 0.1526 -0.2107 134. (0.00002) RY*( 3) N 18 s( 6.62%)p12.57( 83.24%)d 1.53( 10.14%) 135. (0.00000) RY*( 4) N 18 s( 96.04%)p 0.04( 3.87%)d 0.00( 0.09%) 136. (0.00001) RY*( 5) N 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 137. (0.00000) RY*( 6) N 18 s( 2.82%)p 4.21( 11.88%)d30.22( 85.30%) 138. (0.00000) RY*( 7) N 18 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 139. (0.00000) RY*( 8) N 18 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 140. (0.00000) RY*( 9) N 18 s( 0.41%)p21.82( 8.96%)d99.99( 90.63%) 141. (0.00000) RY*(10) N 18 s( 0.77%)p 5.64( 4.33%)d99.99( 94.91%) 142. (0.00470) BD*( 1) C 1 - H 2 ( 36.44%) 0.6037* C 1 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5146 -0.0037 0.0004 -0.0242 -0.0248 -0.4799 -0.0045 0.7092 -0.0116 0.0017 -0.0020 0.0176 0.0056 -0.0134 ( 63.56%) -0.7972* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0140 -0.0178 143. (0.00470) BD*( 1) C 1 - H 3 ( 36.45%) 0.6037* C 1 s( 26.47%)p 2.78( 73.48%)d 0.00( 0.05%) 0.0000 -0.5144 -0.0037 0.0004 -0.0221 -0.0248 -0.4873 -0.0044 -0.7043 0.0116 0.0018 0.0021 -0.0178 0.0058 -0.0131 ( 63.55%) -0.7972* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0142 0.0176 144. (0.00406) BD*( 1) C 1 - H 4 ( 36.18%) 0.6015* C 1 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 -0.0040 0.0001 0.0196 -0.0001 0.0001 0.0024 0.0110 ( 63.82%) -0.7988* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0197 -0.0122 0.0001 145. (0.01630) BD*( 1) C 1 - N 16 ( 66.64%) 0.8163* C 1 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.7719 -0.0313 -0.4420 -0.0220 0.0012 0.0000 0.0302 -0.0001 -0.0001 0.0178 -0.0207 ( 33.36%) -0.5776* N 16 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5022 0.0001 0.0000 0.7473 0.0013 0.4348 -0.0042 -0.0016 0.0000 0.0136 0.0000 0.0000 0.0068 -0.0094 146. (0.00412) BD*( 1) C 5 - H 6 ( 36.34%) 0.6028* C 5 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 -0.6588 0.0134 0.5464 0.0063 -0.0342 0.0220 0.0184 -0.0041 0.0034 -0.0058 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. (0.00555) BD*( 1) C 5 - H 7 ( 35.86%) 0.5989* C 5 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.7483 -0.0135 0.4116 0.0089 -0.0193 0.0226 -0.0149 0.0039 0.0022 -0.0121 0.0110 ( 64.14%) -0.8009* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0192 -0.0130 -0.0032 148. (0.00443) BD*( 1) C 5 - H 8 ( 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 -0.0576 0.0020 -0.5112 0.0250 0.6858 0.0116 -0.0019 0.0024 0.0200 0.0088 -0.0067 ( 63.48%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0012 0.0095 -0.0211 149. (0.01788) BD*( 1) C 5 - N 16 ( 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 0.0431 0.0037 0.5181 0.0217 0.7240 0.0327 0.0018 0.0029 0.0337 -0.0119 0.0200 ( 33.12%) -0.5755* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 0.5036 -0.0013 -0.0001 -0.0503 0.0011 -0.4977 -0.0009 -0.7042 0.0008 0.0011 0.0018 0.0140 -0.0046 0.0090 150. (0.00443) BD*( 1) C 9 - H 10 ( 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 -0.0557 0.0020 -0.5191 0.0249 -0.6799 -0.0119 -0.0019 -0.0023 -0.0200 0.0091 -0.0063 ( 63.48%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0012 0.0098 0.0210 151. (0.00556) BD*( 1) C 9 - H 11 ( 35.86%) 0.5989* C 9 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.7479 0.0135 -0.4123 -0.0087 -0.0163 0.0227 0.0149 0.0038 0.0022 0.0120 -0.0110 ( 64.14%) -0.8009* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0192 0.0130 -0.0033 152. (0.00412) BD*( 1) C 9 - H 12 ( 36.34%) 0.6028* C 9 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 -0.6592 0.0134 0.5462 0.0060 0.0265 -0.0221 0.0184 0.0038 -0.0032 -0.0058 0.0110 ( 63.66%) -0.7979* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0160 -0.0164 0.0033 153. (0.01787) BD*( 1) C 9 - N 16 ( 66.88%) 0.8178* C 9 s( 20.22%)p 3.94( 79.61%)d 0.01( 0.17%) -0.0003 -0.4490 0.0244 -0.0023 -0.0444 -0.0037 -0.5098 -0.0213 0.7299 0.0329 -0.0018 0.0030 0.0334 0.0115 -0.0207 ( 33.12%) -0.5755* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.0517 -0.0011 0.4897 0.0009 -0.7097 0.0008 -0.0011 0.0019 0.0139 0.0044 -0.0093 154. (0.01269) BD*( 1) C 13 - H 14 ( 34.60%) 0.5882* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5110 -0.0071 0.0006 -0.0961 0.0139 -0.4741 -0.0128 0.7097 -0.0192 -0.0025 0.0019 0.0160 0.0036 -0.0134 ( 65.40%) -0.8087* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0007 0.0151 -0.0181 155. (0.01270) BD*( 1) C 13 - H 15 ( 34.60%) 0.5883* C 13 s( 26.10%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.0964 0.0139 -0.4832 -0.0126 -0.7036 0.0194 -0.0025 -0.0019 -0.0162 0.0038 -0.0130 ( 65.40%) -0.8087* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0007 0.0154 0.0179 156. (0.04332) BD*( 1) C 13 - N 16 ( 64.52%) 0.8033* C 13 s( 20.81%)p 3.80( 79.04%)d 0.01( 0.14%) 0.0000 -0.4558 0.0204 0.0000 -0.6427 -0.0249 0.6135 0.0174 -0.0039 -0.0001 0.0320 -0.0002 0.0002 0.0011 0.0197 ( 35.48%) -0.5956* N 16 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 -0.4906 0.0010 -0.0003 0.6602 -0.0021 -0.5684 -0.0037 0.0039 0.0000 0.0166 -0.0001 0.0001 -0.0024 0.0097 157. (0.02336) BD*( 1) C 13 - C 17 ( 48.65%) 0.6975* C 13 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5196 -0.0093 0.0016 -0.7525 -0.0109 -0.4035 0.0128 0.0028 -0.0001 0.0205 -0.0001 -0.0001 0.0105 -0.0126 ( 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 0.6223 -0.0128 0.3030 0.0093 -0.0021 -0.0001 0.0114 -0.0001 0.0000 0.0124 -0.0105 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 -0.6290 -0.0592 -0.3471 -0.0265 0.0023 0.0002 0.0114 -0.0001 -0.0001 0.0068 -0.0084 ( 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 0.6637 0.0069 0.3230 0.0044 -0.0023 0.0000 0.0412 -0.0003 -0.0001 0.0315 -0.0303 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 0.0003 0.0000 0.0064 -0.0001 0.9996 -0.0159 -0.0001 -0.0193 -0.0134 0.0001 0.0002 ( 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 0.0003 0.0000 0.0064 0.0001 0.9978 0.0143 0.0004 0.0574 0.0278 -0.0002 -0.0003 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 0.0256 -0.0157 -0.0026 -0.4600 0.0087 0.8869 -0.0209 -0.0055 0.0001 -0.0102 0.0001 0.0001 0.0174 0.0011 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.44( 0.40%) 0.0000 0.0160 -0.0026 0.0004 -0.4498 -0.0058 0.8906 0.0143 -0.0056 -0.0001 0.0386 -0.0002 -0.0003 -0.0506 0.0004 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 ======================================================================================== 15. BD ( 1) C 13 - N 16 89.7 318.1 89.8 316.6 1.4 -- -- -- 17. BD ( 1) C 17 - N 18 89.8 207.5 89.8 208.5 1.0 90.2 26.0 1.5 18. BD ( 2) C 17 - N 18 89.8 207.5 0.4 87.7 90.0 0.4 87.4 90.0 19. BD ( 3) C 17 - N 18 89.8 207.5 90.3 117.5 90.0 90.3 116.7 89.2 27. LP ( 1) N 18 -- -- 89.8 207.6 -- -- -- -- 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 /153. BD*( 1) C 9 - N 16 2.55 0.77 0.040 2. BD ( 1) C 1 - H 3 /149. BD*( 1) C 5 - N 16 2.56 0.77 0.040 3. BD ( 1) C 1 - H 4 /156. BD*( 1) C 13 - N 16 2.64 0.74 0.040 4. BD ( 1) C 1 - N 16 / 51. RY*( 2) C 5 0.82 1.59 0.032 4. BD ( 1) C 1 - N 16 / 73. RY*( 2) C 9 0.81 1.60 0.032 4. BD ( 1) C 1 - N 16 / 95. RY*( 2) C 13 1.13 1.57 0.038 4. BD ( 1) C 1 - N 16 /147. BD*( 1) C 5 - H 7 1.05 1.20 0.032 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 5 - N 16 0.68 0.97 0.023 4. BD ( 1) C 1 - N 16 /151. BD*( 1) C 9 - H 11 1.05 1.20 0.032 4. BD ( 1) C 1 - N 16 /153. BD*( 1) C 9 - N 16 0.68 0.97 0.023 4. BD ( 1) C 1 - N 16 /156. BD*( 1) C 13 - N 16 0.71 0.94 0.023 4. BD ( 1) C 1 - N 16 /157. BD*( 1) C 13 - C 17 1.59 1.18 0.039 5. BD ( 1) C 5 - H 6 /156. BD*( 1) C 13 - N 16 3.00 0.74 0.042 6. BD ( 1) C 5 - H 7 /145. BD*( 1) C 1 - N 16 2.58 0.76 0.040 7. BD ( 1) C 5 - H 8 /153. BD*( 1) C 9 - N 16 2.59 0.77 0.040 8. BD ( 1) C 5 - N 16 / 29. RY*( 2) C 1 0.96 1.60 0.035 8. BD ( 1) C 5 - N 16 / 72. RY*( 1) C 9 1.27 1.59 0.040 8. BD ( 1) C 5 - N 16 / 94. RY*( 1) C 13 1.22 1.81 0.042 8. BD ( 1) C 5 - N 16 /143. BD*( 1) C 1 - H 3 1.06 1.18 0.032 8. BD ( 1) C 5 - N 16 /145. BD*( 1) C 1 - N 16 0.71 0.96 0.023 8. BD ( 1) C 5 - N 16 /150. BD*( 1) C 9 - H 10 1.01 1.19 0.031 8. BD ( 1) C 5 - N 16 /153. BD*( 1) C 9 - N 16 0.64 0.96 0.022 8. BD ( 1) C 5 - N 16 /155. BD*( 1) C 13 - H 15 0.99 1.17 0.030 8. BD ( 1) C 5 - N 16 /156. BD*( 1) C 13 - N 16 0.56 0.94 0.021 9. BD ( 1) C 9 - H 10 /149. BD*( 1) C 5 - N 16 2.59 0.77 0.040 10. BD ( 1) C 9 - H 11 /145. BD*( 1) C 1 - N 16 2.58 0.76 0.040 11. BD ( 1) C 9 - H 12 /156. BD*( 1) C 13 - N 16 3.00 0.74 0.042 12. BD ( 1) C 9 - N 16 / 29. RY*( 2) C 1 0.93 1.60 0.035 12. BD ( 1) C 9 - N 16 / 50. RY*( 1) C 5 1.27 1.59 0.040 12. BD ( 1) C 9 - N 16 / 94. RY*( 1) C 13 1.22 1.81 0.042 12. BD ( 1) C 9 - N 16 /142. BD*( 1) C 1 - H 2 1.06 1.18 0.032 12. BD ( 1) C 9 - N 16 /145. BD*( 1) C 1 - N 16 0.71 0.96 0.023 12. BD ( 1) C 9 - N 16 /148. BD*( 1) C 5 - H 8 1.01 1.19 0.031 12. BD ( 1) C 9 - N 16 /149. BD*( 1) C 5 - N 16 0.64 0.96 0.022 12. BD ( 1) C 9 - N 16 /154. BD*( 1) C 13 - H 14 0.99 1.17 0.030 12. BD ( 1) C 9 - N 16 /156. BD*( 1) C 13 - N 16 0.56 0.94 0.021 13. BD ( 1) C 13 - H 14 /123. RY*( 2) C 17 1.12 1.45 0.036 13. BD ( 1) C 13 - H 14 /153. BD*( 1) C 9 - N 16 2.63 0.78 0.041 13. BD ( 1) C 13 - H 14 /157. BD*( 1) C 13 - C 17 0.97 0.99 0.028 13. BD ( 1) C 13 - H 14 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 13. BD ( 1) C 13 - H 14 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 13. BD ( 1) C 13 - H 14 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 14. BD ( 1) C 13 - H 15 /123. RY*( 2) C 17 1.12 1.45 0.036 14. BD ( 1) C 13 - H 15 /149. BD*( 1) C 5 - N 16 2.64 0.78 0.041 14. BD ( 1) C 13 - H 15 /157. BD*( 1) C 13 - C 17 0.97 0.99 0.028 14. BD ( 1) C 13 - H 15 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 14. BD ( 1) C 13 - H 15 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 14. BD ( 1) C 13 - H 15 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 15. BD ( 1) C 13 - N 16 / 28. RY*( 1) C 1 1.30 1.60 0.041 15. BD ( 1) C 13 - N 16 / 51. RY*( 2) C 5 0.86 1.60 0.033 15. BD ( 1) C 13 - N 16 / 73. RY*( 2) C 9 0.86 1.60 0.033 15. BD ( 1) C 13 - N 16 /124. RY*( 3) C 17 0.61 1.62 0.028 15. BD ( 1) C 13 - N 16 /144. BD*( 1) C 1 - H 4 0.97 1.19 0.031 15. BD ( 1) C 13 - N 16 /146. BD*( 1) C 5 - H 6 0.95 1.19 0.030 15. BD ( 1) C 13 - N 16 /149. BD*( 1) C 5 - N 16 0.53 0.97 0.020 15. BD ( 1) C 13 - N 16 /152. BD*( 1) C 9 - H 12 0.95 1.19 0.030 15. BD ( 1) C 13 - N 16 /153. BD*( 1) C 9 - N 16 0.53 0.97 0.020 15. BD ( 1) C 13 - N 16 /158. BD*( 1) C 17 - N 18 2.05 1.64 0.052 15. BD ( 1) C 13 - N 16 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 16. BD ( 1) C 13 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 16. BD ( 1) C 13 - C 17 /145. BD*( 1) C 1 - N 16 1.53 0.96 0.034 16. BD ( 1) C 13 - C 17 /154. BD*( 1) C 13 - H 14 0.61 1.16 0.024 16. BD ( 1) C 13 - C 17 /155. BD*( 1) C 13 - H 15 0.61 1.16 0.024 16. BD ( 1) C 13 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 17. BD ( 1) C 17 - N 18 / 96. RY*( 3) C 13 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 /157. BD*( 1) C 13 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /154. BD*( 1) C 13 - H 14 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /155. BD*( 1) C 13 - H 15 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 / 97. RY*( 4) C 13 0.50 1.70 0.026 19. BD ( 3) C 17 - N 18 /154. BD*( 1) C 13 - H 14 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /155. BD*( 1) C 13 - H 15 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /156. BD*( 1) C 13 - N 16 6.39 0.53 0.052 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.54 10.77 0.068 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.54 10.77 0.068 20. CR ( 1) C 1 / 46. RY*( 1) H 4 0.55 10.76 0.069 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 0.62 10.81 0.073 21. CR ( 1) C 5 / 68. RY*( 1) H 8 0.53 10.76 0.068 22. CR ( 1) C 9 / 82. RY*( 1) H 10 0.53 10.76 0.068 22. CR ( 1) C 9 / 86. RY*( 1) H 11 0.62 10.81 0.073 22. CR ( 1) C 9 / 90. RY*( 1) H 12 0.54 10.76 0.068 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 /120. RY*( 9) N 16 0.74 11.12 0.081 23. CR ( 1) C 13 /122. RY*( 1) C 17 1.23 10.86 0.104 23. CR ( 1) C 13 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 24. CR ( 1) N 16 / 30. RY*( 3) C 1 0.76 15.43 0.097 24. CR ( 1) N 16 / 52. RY*( 3) C 5 0.78 15.39 0.098 24. CR ( 1) N 16 / 74. RY*( 3) C 9 0.78 15.39 0.098 25. CR ( 1) C 17 / 95. RY*( 2) C 13 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 /157. BD*( 1) C 13 - 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 /157. BD*( 1) C 13 - 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) C 1 - H 2 1.99104 -0.72680 153(v) 2. BD ( 1) C 1 - H 3 1.99102 -0.72676 149(v) 3. BD ( 1) C 1 - H 4 1.98974 -0.72526 156(v) 4. BD ( 1) C 1 - N 16 1.98350 -0.92285 157(v),95(v),151(v),147(v) 51(v),73(v),156(g),153(g) 149(g) 5. BD ( 1) C 5 - H 6 1.98976 -0.72134 156(v) 6. BD ( 1) C 5 - H 7 1.98996 -0.72016 145(v) 7. BD ( 1) C 5 - H 8 1.99102 -0.72200 153(v) 8. BD ( 1) C 5 - N 16 1.98448 -0.92020 72(v),94(v),143(v),150(v) 155(v),29(v),145(g),153(g) 156(g) 9. BD ( 1) C 9 - H 10 1.99101 -0.72202 149(v) 10. BD ( 1) C 9 - H 11 1.98996 -0.72018 145(v) 11. BD ( 1) C 9 - H 12 1.98975 -0.72137 156(v) 12. BD ( 1) C 9 - N 16 1.98447 -0.92010 50(v),94(v),142(v),148(v) 154(v),29(v),145(g),149(g) 156(g) 13. BD ( 1) C 13 - H 14 1.97040 -0.74005 159(v),158(v),153(v),123(v) 160(v),157(g) 14. BD ( 1) C 13 - H 15 1.97038 -0.74001 159(v),158(v),149(v),123(v) 160(v),157(g) 15. BD ( 1) C 13 - N 16 1.97746 -0.92413 160(v),158(v),28(v),144(v) 146(v),152(v),73(v),51(v) 124(v),153(g),149(g) 16. BD ( 1) C 13 - C 17 1.98886 -0.91560 158(g),132(v),145(v),154(g) 155(g) 17. BD ( 1) C 17 - N 18 1.99595 -1.21721 157(g),122(g),96(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50922 154(v),155(v) 19. BD ( 3) C 17 - N 18 1.96827 -0.50996 156(v),155(v),154(v),97(v) 20. CR ( 1) C 1 1.99946 -10.30706 46(v),38(v),42(v) 21. CR ( 1) C 5 1.99945 -10.30163 64(v),60(v),68(v) 22. CR ( 1) C 9 1.99945 -10.30161 86(v),90(v),82(v) 23. CR ( 1) C 13 1.99915 -10.34251 158(v),122(v),120(v),104(v) 108(v) 24. CR ( 1) N 16 1.99950 -14.50020 52(v),74(v),30(v) 25. CR ( 1) C 17 1.99940 -10.27373 95(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25138 122(v),157(v) 27. LP ( 1) N 18 1.96784 -0.68178 122(v),157(v),126(v) 28. RY*( 1) C 1 0.00310 0.67173 29. RY*( 2) C 1 0.00304 0.67749 30. RY*( 3) C 1 0.00137 0.93123 31. RY*( 4) C 1 0.00027 0.82954 32. RY*( 5) C 1 0.00002 2.12015 33. RY*( 6) C 1 0.00001 1.80890 34. RY*( 7) C 1 0.00001 2.19230 35. RY*( 8) C 1 0.00002 1.86318 36. RY*( 9) C 1 0.00001 2.13785 37. RY*( 10) C 1 0.00000 3.86299 38. RY*( 1) H 2 0.00051 0.46146 39. RY*( 2) H 2 0.00005 2.15121 40. RY*( 3) H 2 0.00005 2.15449 41. RY*( 4) H 2 0.00000 2.75751 42. RY*( 1) H 3 0.00051 0.46175 43. RY*( 2) H 3 0.00005 2.15106 44. RY*( 3) H 3 0.00005 2.15461 45. RY*( 4) H 3 0.00000 2.75736 46. RY*( 1) H 4 0.00046 0.45751 47. RY*( 2) H 4 0.00005 2.15433 48. RY*( 3) H 4 0.00006 2.15936 49. RY*( 4) H 4 0.00000 2.76458 50. RY*( 1) C 5 0.00309 0.66721 51. RY*( 2) C 5 0.00283 0.67195 52. RY*( 3) C 5 0.00149 0.88966 53. RY*( 4) C 5 0.00029 0.83165 54. RY*( 5) C 5 0.00002 2.20254 55. RY*( 6) C 5 0.00002 1.83098 56. RY*( 7) C 5 0.00002 2.11296 57. RY*( 8) C 5 0.00001 1.97473 58. RY*( 9) C 5 0.00002 2.07570 59. RY*( 10) C 5 0.00000 3.83385 60. RY*( 1) H 6 0.00048 0.46245 61. RY*( 2) H 6 0.00005 2.16537 62. RY*( 3) H 6 0.00005 2.14719 63. RY*( 4) H 6 0.00000 2.76649 64. RY*( 1) H 7 0.00062 0.50553 65. RY*( 2) H 7 0.00006 2.18095 66. RY*( 3) H 7 0.00005 2.16947 67. RY*( 4) H 7 0.00001 2.75532 68. RY*( 1) H 8 0.00050 0.46292 69. RY*( 2) H 8 0.00006 2.16396 70. RY*( 3) H 8 0.00005 2.14673 71. RY*( 4) H 8 0.00000 2.76594 72. RY*( 1) C 9 0.00309 0.66733 73. RY*( 2) C 9 0.00282 0.67251 74. RY*( 3) C 9 0.00149 0.89055 75. RY*( 4) C 9 0.00029 0.83076 76. RY*( 5) C 9 0.00002 2.20431 77. RY*( 6) C 9 0.00002 1.82896 78. RY*( 7) C 9 0.00002 2.11133 79. RY*( 8) C 9 0.00001 1.97641 80. RY*( 9) C 9 0.00002 2.07569 81. RY*( 10) C 9 0.00000 3.83439 82. RY*( 1) H 10 0.00050 0.46302 83. RY*( 2) H 10 0.00006 2.16410 84. RY*( 3) H 10 0.00005 2.14675 85. RY*( 4) H 10 0.00000 2.76585 86. RY*( 1) H 11 0.00062 0.50567 87. RY*( 2) H 11 0.00006 2.18104 88. RY*( 3) H 11 0.00005 2.16976 89. RY*( 4) H 11 0.00001 2.75508 90. RY*( 1) H 12 0.00048 0.46249 91. RY*( 2) H 12 0.00005 2.16553 92. RY*( 3) H 12 0.00005 2.14720 93. RY*( 4) H 12 0.00000 2.76640 94. RY*( 1) C 13 0.00384 0.88534 95. RY*( 2) C 13 0.00324 0.64957 96. RY*( 3) C 13 0.00182 1.19154 97. RY*( 4) C 13 0.00064 1.18506 98. RY*( 5) C 13 0.00037 1.33419 99. RY*( 6) C 13 0.00038 1.94414 100. RY*( 7) C 13 0.00004 1.99912 101. RY*( 8) C 13 0.00003 4.09593 102. RY*( 9) C 13 0.00001 1.97673 103. RY*( 10) C 13 0.00001 1.99157 104. RY*( 1) H 14 0.00094 0.47816 105. RY*( 2) H 14 0.00005 2.15917 106. RY*( 3) H 14 0.00005 2.19132 107. RY*( 4) H 14 0.00001 2.74341 108. RY*( 1) H 15 0.00094 0.47836 109. RY*( 2) H 15 0.00005 2.15862 110. RY*( 3) H 15 0.00005 2.19132 111. RY*( 4) H 15 0.00001 2.74340 112. RY*( 1) N 16 0.00075 1.51281 113. RY*( 2) N 16 0.00075 1.57206 114. RY*( 3) N 16 0.00068 1.71938 115. RY*( 4) N 16 0.00065 1.94805 116. RY*( 5) N 16 0.00061 1.73098 117. RY*( 6) N 16 0.00057 2.03445 118. RY*( 7) N 16 0.00040 1.26529 119. RY*( 8) N 16 0.00022 1.12388 120. RY*( 9) N 16 0.00021 0.77695 121. RY*( 10) N 16 0.00001 3.81919 122. RY*( 1) C 17 0.01851 0.52126 123. RY*( 2) C 17 0.00266 0.70682 124. RY*( 3) C 17 0.00211 0.69728 125. RY*( 4) C 17 0.00086 0.93522 126. RY*( 5) C 17 0.00009 3.80476 127. RY*( 6) C 17 0.00003 1.72155 128. RY*( 7) C 17 0.00002 2.41740 129. RY*( 8) C 17 0.00001 2.26258 130. RY*( 9) C 17 0.00001 1.86685 131. RY*( 10) C 17 0.00000 1.71771 132. RY*( 1) N 18 0.00222 1.54128 133. RY*( 2) N 18 0.00016 1.12178 134. RY*( 3) N 18 0.00002 0.98168 135. RY*( 4) N 18 0.00000 3.81610 136. RY*( 5) N 18 0.00001 0.64924 137. RY*( 6) N 18 0.00000 1.82093 138. RY*( 7) N 18 0.00000 1.69337 139. RY*( 8) N 18 0.00000 1.61322 140. RY*( 9) N 18 0.00000 1.68683 141. RY*( 10) N 18 0.00000 1.64816 142. BD*( 1) C 1 - H 2 0.00470 0.26296 143. BD*( 1) C 1 - H 3 0.00470 0.26280 144. BD*( 1) C 1 - H 4 0.00406 0.26677 145. BD*( 1) C 1 - N 16 0.01630 0.04346 146. BD*( 1) C 5 - H 6 0.00412 0.26944 147. BD*( 1) C 5 - H 7 0.00555 0.27683 148. BD*( 1) C 5 - H 8 0.00443 0.26688 149. BD*( 1) C 5 - N 16 0.01788 0.04447 150. BD*( 1) C 9 - H 10 0.00443 0.26686 151. BD*( 1) C 9 - H 11 0.00556 0.27689 152. BD*( 1) C 9 - H 12 0.00412 0.26947 153. BD*( 1) C 9 - N 16 0.01787 0.04441 154. BD*( 1) C 13 - H 14 0.01269 0.24917 155. BD*( 1) C 13 - H 15 0.01270 0.24904 156. BD*( 1) C 13 - N 16 0.04332 0.01926 157. BD*( 1) C 13 - C 17 0.02336 0.25336 158. BD*( 1) C 17 - N 18 0.00989 0.71768 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-CX1-7-36-2\SP\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\28-Fe b-2013\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\Ammoni um EWG MO Analysis\\1,1\C,0,-0.14582701,1.3398311,1.20098909\H,0,0.944 36207,1.3321881,1.18152509\H,0,-0.51769104,2.36468018,1.17998709\H,0,- 0.50526204,0.83233406,2.09579116\C,0,-0.16007101,-0.82529306,0.009931\ H,0,-0.52602004,-1.3055691,0.91710707\H,0,-0.53409604,-1.3477341,-0.87 014407\H,0,0.93028007,-0.81161606,0.006724\C,0,-2.18084517,0.60365705, 0.00932\H,0,-2.53099119,1.63633912,0.004913\H,0,-2.5482502,0.07603001, -0.87042907\H,0,-2.51158419,0.09947801,0.91701807\C,0,-0.15765401,1.32 12911,-1.2559751\H,0,0.93511307,1.3263311,-1.21549509\H,0,-0.51536804, 2.35384218,-1.21394009\N,0,-0.66704705,0.60103805,-0.01035\C,0,-0.6177 1805,0.67379905,-2.48089519\N,0,-0.99444407,0.14344001,-3.44083326\\Ve rsion=EM64L-G09RevC.01\State=1-A\HF=-306.39377\RMSD=2.998e-09\Dipole=0 .3789313,0.5319386,2.1716563\Quadrupole=1.425756,1.5360836,-2.9618395, 0.1488906,-1.1353126,-1.5962862\PG=C01 [X(C5H11N2)]\\@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 2 minutes 17.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 21:32:45 2013.