Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4908. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\nl411\Desktop\Mini Project\Part 2\nl_mlc5_opt2_631g_dp_pop .chk Default route: MaxDisk=10GB ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.32485 1.26682 -0.05047 H -3.65803 2.30243 -0.11263 H -3.68623 0.70123 -0.9099 H -3.6798 0.81133 0.87369 C -1.33713 -0.19854 0.03019 C -1.29021 2.0029 1.15094 H -0.24687 -0.2132 0.03603 H -1.71974 -0.64072 0.94973 H -1.71862 -0.74569 -0.83238 H -1.68005 1.53455 2.05437 H -0.20051 1.96245 1.1482 H -1.63005 3.03613 1.08516 N -1.81129 1.2348 -0.04507 C -1.26913 1.84287 -1.33585 H -0.17845 1.76928 -1.30713 H -1.63986 1.24068 -2.16996 C -1.68051 3.23487 -1.49188 N -2.01875 4.3392 -1.59555 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.324855 1.266817 -0.050471 2 1 0 -3.658028 2.302431 -0.112634 3 1 0 -3.686231 0.701228 -0.909899 4 1 0 -3.679797 0.811330 0.873686 5 6 0 -1.337134 -0.198538 0.030190 6 6 0 -1.290213 2.002900 1.150940 7 1 0 -0.246869 -0.213203 0.036029 8 1 0 -1.719735 -0.640715 0.949733 9 1 0 -1.718620 -0.745689 -0.832378 10 1 0 -1.680052 1.534547 2.054371 11 1 0 -0.200508 1.962449 1.148196 12 1 0 -1.630047 3.036128 1.085158 13 7 0 -1.811288 1.234799 -0.045066 14 6 0 -1.269128 1.842867 -1.335851 15 1 0 -0.178449 1.769277 -1.307134 16 1 0 -1.639860 1.240676 -2.169958 17 6 0 -1.680512 3.234874 -1.491876 18 7 0 -2.018751 4.339202 -1.595550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089662 0.000000 3 H 1.090459 1.788932 0.000000 4 H 1.089733 1.787927 1.786992 0.000000 5 C 2.470790 3.414936 2.685443 2.686892 0.000000 6 C 2.474868 2.700535 3.417940 2.684553 2.470751 7 H 3.416422 4.241052 3.682415 3.679175 1.090380 8 H 2.686168 3.680722 3.020952 2.440504 1.089709 9 H 2.691013 3.683798 2.443578 3.030045 1.090380 10 H 2.684662 3.032811 3.675060 2.432291 2.686723 11 H 3.417930 3.695907 4.239894 3.675035 2.685464 12 H 2.700460 2.466926 3.695930 3.032478 3.414940 13 N 1.513915 2.134210 2.132615 2.124796 1.511602 14 C 2.491997 2.722922 2.706873 3.428914 2.457239 15 H 3.425133 3.717331 3.688232 4.234746 2.646371 16 H 2.707788 3.071304 2.463004 3.689099 2.646437 17 C 2.941897 2.585020 3.283438 3.932759 3.771327 18 N 3.678685 3.005779 4.060229 4.615418 4.868132 6 7 8 9 10 6 C 0.000000 7 H 2.691227 0.000000 8 H 2.685828 1.785205 0.000000 9 H 3.416405 1.789895 1.785200 0.000000 10 H 1.089733 3.030238 2.439992 3.678896 0.000000 11 H 1.090459 2.443874 3.020580 3.682573 1.786982 12 H 1.089668 3.684020 3.680429 4.241100 1.787910 13 N 1.513911 2.133235 2.124986 2.133256 2.124784 14 C 2.492024 2.674788 3.405162 2.675099 3.428925 15 H 2.707900 2.395619 3.643772 2.987068 3.689122 16 H 3.425143 2.986732 3.643966 2.396032 4.234729 17 C 2.941865 4.034731 4.580741 4.035006 3.932808 18 N 3.678625 5.150340 5.600666 5.150595 4.615488 11 12 13 14 15 11 H 0.000000 12 H 1.788950 0.000000 13 N 2.132594 2.134254 0.000000 14 C 2.706795 2.723127 1.526371 0.000000 15 H 2.463015 3.071662 2.131817 1.093536 0.000000 16 H 3.688202 3.717462 2.131804 1.093531 1.777528 17 C 3.283208 2.585179 2.471975 1.459885 2.106726 18 N 4.059939 3.005875 3.476256 2.619364 3.174021 16 17 18 16 H 0.000000 17 C 2.106721 0.000000 18 N 3.174015 1.159610 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4765646 1.7564236 1.7396844 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9056045377 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137506. 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) = -306.393759983 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83533 -0.74402 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66918 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14118 -0.12381 -0.08299 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03693 -0.03557 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01292 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03897 0.17189 0.27895 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29389 0.34992 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41894 0.44265 0.47141 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54754 0.57856 0.58819 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63651 0.64204 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68247 0.69544 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74515 0.77622 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81860 0.82387 0.99769 1.02747 1.09794 Alpha virt. eigenvalues -- 1.24654 1.25279 1.26101 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30691 1.34489 1.37104 1.45171 1.52359 Alpha virt. eigenvalues -- 1.55028 1.60005 1.60936 1.61380 1.63370 Alpha virt. eigenvalues -- 1.65754 1.66704 1.68697 1.68960 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86020 1.86804 1.89076 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90878 1.92028 1.94658 1.97169 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20413 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38772 2.40793 2.43289 2.43652 Alpha virt. eigenvalues -- 2.45535 2.46556 2.47905 2.49433 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71158 Alpha virt. eigenvalues -- 2.71235 2.73172 2.76835 2.80024 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03352 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20224 3.21974 3.22346 3.23271 3.29896 Alpha virt. eigenvalues -- 3.31094 3.90480 3.97324 4.09731 4.30694 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54455 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 1 1 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.49686 2 2S -0.00002 -0.00002 -0.00046 -0.00045 -0.02529 3 2PX 0.00026 0.00000 -0.00008 -0.00006 -0.00051 4 2PY -0.00001 0.00000 -0.00002 0.00013 -0.00003 5 2PZ 0.00000 0.00001 0.00014 0.00000 -0.00009 6 3S -0.00024 0.00011 0.00171 0.00149 0.00916 7 3PX -0.00008 0.00003 0.00081 0.00070 0.00113 8 3PY 0.00000 0.00003 0.00041 -0.00141 0.00060 9 3PZ -0.00002 -0.00003 -0.00121 -0.00002 0.00095 10 4XX 0.00028 -0.00001 -0.00006 -0.00005 0.00444 11 4YY 0.00001 -0.00001 -0.00017 -0.00008 0.00431 12 4ZZ 0.00001 -0.00001 -0.00010 -0.00014 0.00433 13 4XY -0.00001 0.00000 0.00006 -0.00010 0.00005 14 4XZ 0.00000 0.00000 -0.00008 0.00000 0.00007 15 4YZ 0.00000 0.00000 -0.00003 0.00000 0.00002 16 2 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00009 17 2S -0.00001 -0.00004 -0.00035 0.00076 -0.00170 18 3PX -0.00005 0.00000 -0.00006 0.00000 -0.00005 19 3PY 0.00002 0.00001 -0.00003 -0.00003 -0.00010 20 3PZ 0.00000 0.00000 0.00009 0.00001 -0.00006 21 3 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00008 22 2S -0.00005 -0.00001 -0.00043 -0.00049 -0.00073 23 3PX -0.00005 0.00000 -0.00005 -0.00004 0.00000 24 3PY -0.00001 0.00000 -0.00004 0.00008 0.00006 25 3PZ -0.00001 0.00000 0.00006 -0.00002 0.00009 26 4 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00010 27 2S -0.00003 0.00001 0.00063 -0.00039 -0.00164 28 3PX -0.00005 0.00000 0.00000 -0.00004 -0.00003 29 3PY 0.00000 0.00000 0.00003 0.00009 -0.00001 30 3PZ 0.00001 0.00000 -0.00002 0.00001 -0.00012 31 5 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00030 32 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00013 33 2PX -0.00009 0.00000 -0.00001 -0.00026 -0.00010 34 2PY 0.00026 0.00000 -0.00005 0.00088 -0.00006 35 2PZ -0.00001 0.00000 0.00005 -0.00010 -0.00009 36 3S -0.00008 -0.00002 0.00035 -0.01613 0.00057 37 3PX 0.00003 0.00001 0.00029 0.00033 0.00109 38 3PY -0.00001 -0.00001 -0.00013 -0.00152 0.00066 39 3PZ -0.00004 -0.00001 -0.00041 0.00038 0.00093 40 4XX 0.00003 0.00000 -0.00005 -0.00879 -0.00013 41 4YY 0.00025 0.00000 -0.00005 -0.00894 0.00003 42 4ZZ 0.00001 0.00000 0.00003 -0.00877 -0.00002 43 4XY -0.00009 0.00000 0.00003 0.00006 0.00006 44 4XZ 0.00001 0.00000 -0.00004 -0.00001 0.00000 45 4YZ -0.00002 0.00000 -0.00006 0.00002 0.00008 46 6 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.85982 47 2S -0.00002 -0.00002 -0.00046 -0.00045 0.04338 48 2PX -0.00009 0.00000 -0.00008 -0.00005 -0.00032 49 2PY -0.00014 0.00000 -0.00002 0.00014 -0.00044 50 2PZ -0.00021 0.00000 0.00014 0.00001 -0.00064 51 3S -0.00024 0.00011 0.00171 0.00149 -0.01433 52 3PX 0.00005 0.00000 0.00048 0.00046 0.00108 53 3PY 0.00004 0.00002 0.00029 -0.00150 0.00056 54 3PZ 0.00006 -0.00005 -0.00140 -0.00016 0.00090 55 4XX 0.00004 -0.00001 -0.00015 -0.00014 -0.00764 56 4YY 0.00008 -0.00001 -0.00018 -0.00001 -0.00761 57 4ZZ 0.00018 -0.00001 0.00001 -0.00012 -0.00766 58 4XY 0.00005 0.00000 0.00002 0.00000 -0.00005 59 4XZ 0.00008 0.00000 -0.00001 -0.00001 -0.00008 60 4YZ 0.00013 0.00000 0.00000 0.00008 -0.00007 61 7 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00016 62 2S -0.00004 0.00000 -0.00039 0.00250 -0.00067 63 3PX 0.00003 0.00000 0.00001 0.00017 0.00000 64 3PY -0.00004 0.00000 -0.00002 0.00007 -0.00004 65 3PZ 0.00000 0.00000 0.00004 -0.00002 -0.00006 66 8 H 1S -0.00002 0.00000 0.00003 -0.00006 -0.00005 67 2S -0.00003 0.00001 0.00016 0.00227 -0.00015 68 3PX 0.00001 0.00000 -0.00002 -0.00010 -0.00008 69 3PY -0.00006 0.00000 0.00002 -0.00001 -0.00004 70 3PZ 0.00002 0.00000 0.00002 0.00017 -0.00006 71 9 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00012 72 2S -0.00004 0.00000 -0.00039 0.00250 0.00071 73 3PX 0.00001 0.00000 -0.00003 -0.00008 -0.00003 74 3PY -0.00005 0.00000 -0.00003 -0.00002 0.00001 75 3PZ -0.00001 0.00000 0.00002 -0.00017 0.00002 76 10 H 1S -0.00002 0.00000 0.00004 -0.00014 0.00002 77 2S -0.00003 0.00001 0.00063 -0.00039 0.00238 78 3PX 0.00001 0.00000 0.00000 -0.00004 -0.00012 79 3PY 0.00002 0.00000 0.00003 0.00009 -0.00009 80 3PZ 0.00005 0.00000 -0.00002 0.00001 0.00008 81 11 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00008 82 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00184 83 3PX 0.00003 0.00000 -0.00001 0.00000 0.00015 84 3PY 0.00002 0.00000 -0.00002 0.00009 -0.00004 85 3PZ 0.00004 0.00000 0.00008 0.00000 -0.00005 86 12 H 1S -0.00002 0.00000 -0.00014 0.00003 0.00001 87 2S -0.00001 -0.00004 -0.00035 0.00076 0.00242 88 3PX 0.00001 0.00000 -0.00004 0.00001 -0.00011 89 3PY 0.00004 0.00001 -0.00003 -0.00003 0.00010 90 3PZ 0.00003 0.00000 0.00011 0.00001 -0.00006 91 13 N 1S 0.99273 0.00000 -0.00008 -0.00003 -0.00001 92 2S 0.03465 0.00002 0.00001 0.00025 0.00009 93 2PX 0.00004 0.00000 -0.00001 0.00001 0.00003 94 2PY 0.00000 0.00001 0.00006 -0.00002 0.00002 95 2PZ -0.00007 -0.00001 -0.00002 -0.00001 0.00002 96 3S 0.00345 0.00001 0.00236 0.00069 0.00022 97 3PX -0.00010 0.00004 0.00068 0.00017 0.00032 98 3PY 0.00003 -0.00004 0.00020 -0.00054 0.00019 99 3PZ 0.00015 -0.00005 -0.00127 0.00004 0.00031 100 4XX -0.00834 0.00001 -0.00013 -0.00002 0.00020 101 4YY -0.00834 0.00001 -0.00008 -0.00037 -0.00009 102 4ZZ -0.00834 0.00002 -0.00032 0.00002 -0.00024 103 4XY 0.00000 0.00001 -0.00006 0.00016 -0.00009 104 4XZ 0.00000 0.00000 0.00013 0.00000 -0.00012 105 4YZ 0.00000 0.00000 0.00009 0.00002 -0.00019 106 14 C 1S -0.00002 0.00004 0.99318 0.00003 0.00001 107 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00015 108 2PX -0.00009 -0.00008 -0.00045 -0.00003 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4ZZ -0.02555 143 4XY 0.01176 144 4XZ 0.00105 145 4YZ 0.01054 146 18 N 1S 1.99293 147 2S 0.85930 148 2PX 0.67355 149 2PY 0.92312 150 2PZ 0.63126 151 3S 1.18704 152 3PX 0.37880 153 3PY 0.40656 154 3PZ 0.36465 155 4XX -0.01944 156 4YY -0.01124 157 4ZZ -0.02012 158 4XY 0.01343 159 4XZ 0.00133 160 4YZ 0.01327 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953216 0.387880 0.388592 0.389957 -0.043496 -0.044243 2 H 0.387880 0.469202 -0.021646 -0.020527 0.003515 -0.002683 3 H 0.388592 -0.021646 0.497753 -0.022772 -0.002727 0.003662 4 H 0.389957 -0.020527 -0.022772 0.490781 -0.002941 -0.003283 5 C -0.043496 0.003515 -0.002727 -0.002941 4.926334 -0.043510 6 C -0.044243 -0.002683 0.003662 -0.003283 -0.043510 4.953236 7 H 0.003738 -0.000174 0.000011 0.000032 0.389359 -0.002932 8 H -0.003008 -0.000007 -0.000379 0.002964 0.391930 -0.003011 9 H -0.002934 0.000025 0.003107 -0.000405 0.389354 0.003738 10 H -0.003286 -0.000363 0.000030 0.003274 -0.002945 0.389952 11 H 0.003663 0.000029 -0.000188 0.000030 -0.002725 0.388589 12 H -0.002683 0.002661 0.000029 -0.000364 0.003515 0.387886 13 N 0.229790 -0.027992 -0.029741 -0.028148 0.234997 0.229832 14 C -0.042356 -0.006126 -0.001304 0.003877 -0.045881 -0.042339 15 H 0.003578 0.000103 0.000016 -0.000144 -0.002247 -0.002919 16 H -0.002919 -0.000257 0.003120 -0.000047 -0.002243 0.003579 17 C -0.005726 0.009688 -0.001203 0.000176 0.004181 -0.005722 18 N -0.001584 0.002227 -0.000019 0.000025 -0.000043 -0.001583 7 8 9 10 11 12 1 C 0.003738 -0.003008 -0.002934 -0.003286 0.003663 -0.002683 2 H -0.000174 -0.000007 0.000025 -0.000363 0.000029 0.002661 3 H 0.000011 -0.000379 0.003107 0.000030 -0.000188 0.000029 4 H 0.000032 0.002964 -0.000405 0.003274 0.000030 -0.000364 5 C 0.389359 0.391930 0.389354 -0.002945 -0.002725 0.003515 6 C -0.002932 -0.003011 0.003738 0.389952 0.388589 0.387886 7 H 0.495943 -0.022241 -0.023091 -0.000404 0.003106 0.000025 8 H -0.022241 0.488254 -0.022248 0.002968 -0.000379 -0.000007 9 H -0.023091 -0.022248 0.495950 0.000032 0.000011 -0.000174 10 H -0.000404 0.002968 0.000032 0.490779 -0.022774 -0.020525 11 H 0.003106 -0.000379 0.000011 -0.022774 0.497749 -0.021643 12 H 0.000025 -0.000007 -0.000174 -0.020525 -0.021643 0.469167 13 N -0.028726 -0.028049 -0.028731 -0.028144 -0.029745 -0.027986 14 C -0.003101 0.003615 -0.003097 0.003877 -0.001305 -0.006123 15 H 0.003457 -0.000018 -0.000470 -0.000047 0.003119 -0.000257 16 H -0.000471 -0.000018 0.003453 -0.000144 0.000016 0.000103 17 C 0.000126 -0.000216 0.000126 0.000176 -0.001204 0.009681 18 N 0.000001 0.000000 0.000001 0.000025 -0.000019 0.002226 13 14 15 16 17 18 1 C 0.229790 -0.042356 0.003578 -0.002919 -0.005726 -0.001584 2 H -0.027992 -0.006126 0.000103 -0.000257 0.009688 0.002227 3 H -0.029741 -0.001304 0.000016 0.003120 -0.001203 -0.000019 4 H -0.028148 0.003877 -0.000144 -0.000047 0.000176 0.000025 5 C 0.234997 -0.045881 -0.002247 -0.002243 0.004181 -0.000043 6 C 0.229832 -0.042339 -0.002919 0.003579 -0.005722 -0.001583 7 H -0.028726 -0.003101 0.003457 -0.000471 0.000126 0.000001 8 H -0.028049 0.003615 -0.000018 -0.000018 -0.000216 0.000000 9 H -0.028731 -0.003097 -0.000470 0.003453 0.000126 0.000001 10 H -0.028144 0.003877 -0.000047 -0.000144 0.000176 0.000025 11 H -0.029745 -0.001305 0.003119 0.000016 -0.001204 -0.000019 12 H -0.027986 -0.006123 -0.000257 0.000103 0.009681 0.002226 13 N 6.853213 0.221222 -0.031025 -0.031024 -0.037561 -0.001096 14 C 0.221222 5.056460 0.386231 0.386243 0.258844 -0.080172 15 H -0.031025 0.386231 0.471666 -0.020933 -0.029251 -0.000374 16 H -0.031024 0.386243 -0.020933 0.471648 -0.029255 -0.000375 17 C -0.037561 0.258844 -0.029251 -0.029255 4.680671 0.792353 18 N -0.001096 -0.080172 -0.000374 -0.000375 0.792353 6.682865 Mulliken charges: 1 1 C -0.208179 2 H 0.204444 3 H 0.183660 4 H 0.187514 5 C -0.194428 6 C -0.208250 7 H 0.185342 8 H 0.189848 9 H 0.185352 10 H 0.187519 11 H 0.183670 12 H 0.204466 13 N -0.411085 14 C -0.088566 15 H 0.219514 16 H 0.219523 17 C 0.354114 18 N -0.394457 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367439 5 C 0.366114 6 C 0.367405 13 N -0.411085 14 C 0.350471 17 C 0.354114 18 N -0.394457 Electronic spatial extent (au): = 2121.6140 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9930 Y= 3.3482 Z= 0.1685 Tot= 8.6676 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2082 YY= -44.1776 ZZ= -35.0806 XY= -3.7958 XZ= -1.5507 YZ= 4.3967 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.2806 YY= -10.6888 ZZ= -1.5918 XY= -3.7958 XZ= -1.5507 YZ= 4.3967 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 166.2197 YYY= -284.1301 ZZZ= 48.4233 XYY= 89.8603 XXY= -64.9526 XXZ= 20.7179 XZZ= 66.6615 YZZ= -74.1617 YYZ= 43.4012 XYZ= -11.8069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -823.9038 YYYY= -1716.0677 ZZZZ= -317.3908 XXXY= 379.2200 XXXZ= -102.4777 YYYX= 559.1684 YYYZ= 319.1841 ZZZX= -94.6753 ZZZY= 189.4206 XXYY= -430.1290 XXZZ= -212.0390 YYZZ= -308.1767 XXYZ= 87.7616 YYXZ= -93.2280 ZZXY= 149.1698 N-N= 3.159056045377D+02 E-N=-1.330070219331D+03 KE= 3.033943509250D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668345 21.960815 2 O -14.515150 21.963301 3 O -10.471392 15.887315 4 O -10.429871 15.884225 5 O -10.424562 15.884722 6 O -10.424551 15.883022 7 O -10.403069 15.874280 8 O -1.214692 1.767792 9 O -1.078758 2.253436 10 O -0.972393 1.571620 11 O -0.940052 1.425659 12 O -0.937383 1.421667 13 O -0.835332 1.536418 14 O -0.744017 1.384193 15 O -0.723669 1.201508 16 O -0.717815 1.173977 17 O -0.669176 1.321370 18 O -0.652236 1.056787 19 O -0.617217 1.176993 20 O -0.608550 1.205930 21 O -0.600362 1.270106 22 O -0.593332 1.182098 23 O -0.591766 1.246106 24 O -0.591126 1.178303 25 O -0.525542 2.046965 26 O -0.508920 1.479373 27 O -0.500472 1.459193 28 V -0.181825 1.690772 29 V -0.141177 1.515187 30 V -0.123807 1.241581 31 V -0.082985 1.576899 32 V -0.078085 1.435692 33 V -0.071073 1.592654 34 V -0.061155 1.451568 35 V -0.041487 1.283439 36 V -0.036925 1.205972 37 V -0.035574 1.382427 38 V -0.020971 0.989775 39 V -0.020233 1.150645 40 V -0.016721 1.457185 41 V 0.004113 1.340161 42 V 0.012923 1.885335 43 V 0.023804 1.118496 44 V 0.033570 1.132160 45 V 0.038974 1.695159 46 V 0.171890 1.422238 47 V 0.278950 1.736714 48 V 0.279568 1.763202 49 V 0.288434 1.831297 50 V 0.293889 1.791401 51 V 0.349917 2.150700 52 V 0.360619 2.219464 53 V 0.393668 2.048217 54 V 0.418941 1.876414 55 V 0.442651 1.889584 56 V 0.471410 2.234022 57 V 0.490423 2.240003 58 V 0.519991 1.883198 59 V 0.526434 2.607535 60 V 0.547537 2.502417 61 V 0.578562 2.330528 62 V 0.588189 2.403510 63 V 0.609402 2.541816 64 V 0.619210 2.195173 65 V 0.636510 2.376444 66 V 0.642044 2.202672 67 V 0.668957 2.491292 68 V 0.681957 2.117050 69 V 0.682470 2.232133 70 V 0.695445 2.260440 71 V 0.714822 2.540988 72 V 0.726550 2.381203 73 V 0.732813 2.464210 74 V 0.745154 2.345408 75 V 0.776220 2.508583 76 V 0.778252 2.644747 77 V 0.801485 2.417209 78 V 0.818598 3.491326 79 V 0.823866 2.292936 80 V 0.997686 2.417567 81 V 1.027473 2.361945 82 V 1.097942 2.726204 83 V 1.246540 2.456815 84 V 1.252787 2.639559 85 V 1.261008 2.518193 86 V 1.263149 2.563691 87 V 1.290619 2.562844 88 V 1.306906 2.577445 89 V 1.344888 2.648046 90 V 1.371039 2.654100 91 V 1.451709 2.820348 92 V 1.523594 2.940758 93 V 1.550280 3.162064 94 V 1.600047 3.231440 95 V 1.609362 3.164614 96 V 1.613802 3.154792 97 V 1.633697 2.951244 98 V 1.657535 3.336795 99 V 1.667037 3.288778 100 V 1.686972 3.372839 101 V 1.689596 3.090540 102 V 1.764039 3.075191 103 V 1.771873 3.178116 104 V 1.815523 2.887073 105 V 1.820052 3.056575 106 V 1.826511 2.875387 107 V 1.838249 3.141153 108 V 1.860195 3.205416 109 V 1.868045 3.299453 110 V 1.890761 3.235485 111 V 1.890905 3.399222 112 V 1.905178 3.356353 113 V 1.908780 3.390696 114 V 1.920283 3.184962 115 V 1.946576 3.321942 116 V 1.971691 3.582578 117 V 2.075320 3.269908 118 V 2.102704 3.508252 119 V 2.112407 3.502429 120 V 2.168304 3.522459 121 V 2.204129 3.374122 122 V 2.213505 3.366019 123 V 2.314512 3.574190 124 V 2.387720 3.698820 125 V 2.407934 3.723010 126 V 2.432889 3.733698 127 V 2.436523 3.608444 128 V 2.455353 3.595484 129 V 2.465562 3.665298 130 V 2.479054 3.830059 131 V 2.494334 3.929306 132 V 2.533538 3.915107 133 V 2.616154 4.493577 134 V 2.655560 3.792797 135 V 2.670432 3.904573 136 V 2.674519 3.899445 137 V 2.711577 4.080468 138 V 2.712350 4.107265 139 V 2.731723 4.215191 140 V 2.768346 4.285493 141 V 2.800241 4.289756 142 V 2.944052 5.217686 143 V 2.998153 5.257866 144 V 3.031266 4.966973 145 V 3.033518 4.946367 146 V 3.150047 5.538993 147 V 3.194214 5.054463 148 V 3.202237 5.058155 149 V 3.219741 5.088172 150 V 3.223459 5.112094 151 V 3.232705 5.216219 152 V 3.298955 5.172238 153 V 3.310941 5.146327 154 V 3.904798 10.327441 155 V 3.973243 10.477816 156 V 4.097312 10.384676 157 V 4.306936 10.109490 158 V 4.322859 10.125459 159 V 4.335515 10.131168 160 V 4.544552 10.579272 Total kinetic energy from orbitals= 3.033943509250D+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: Title Card Required 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) 1.11894 -0.48844 3 C 1 S Ryd( 3S) 0.00134 1.10039 4 C 1 S Ryd( 4S) 0.00001 4.12383 5 C 1 px Val( 2p) 0.76768 -0.27223 6 C 1 px Ryd( 3p) 0.00351 0.39321 7 C 1 py Val( 2p) 1.29758 -0.31238 8 C 1 py Ryd( 3p) 0.00303 0.51773 9 C 1 pz Val( 2p) 1.29020 -0.31261 10 C 1 pz Ryd( 3p) 0.00306 0.52143 11 C 1 dxy Ryd( 3d) 0.00036 1.98804 12 C 1 dxz Ryd( 3d) 0.00037 1.99136 13 C 1 dyz Ryd( 3d) 0.00071 2.17561 14 C 1 dx2y2 Ryd( 3d) 0.00136 2.14450 15 C 1 dz2 Ryd( 3d) 0.00091 2.16800 16 H 2 S Val( 1S) 0.71682 -0.09015 17 H 2 S Ryd( 2S) 0.00062 0.50403 18 H 2 px Ryd( 2p) 0.00012 2.17567 19 H 2 py Ryd( 2p) 0.00034 2.76490 20 H 2 pz Ryd( 2p) 0.00006 2.17212 21 H 3 S Val( 1S) 0.72951 -0.10255 22 H 3 S Ryd( 2S) 0.00050 0.46722 23 H 3 px Ryd( 2p) 0.00013 2.17100 24 H 3 py Ryd( 2p) 0.00014 2.33882 25 H 3 pz Ryd( 2p) 0.00024 2.56763 26 H 4 S Val( 1S) 0.72527 -0.09951 27 H 4 S Ryd( 2S) 0.00048 0.46685 28 H 4 px Ryd( 2p) 0.00012 2.16686 29 H 4 py Ryd( 2p) 0.00011 2.27933 30 H 4 pz Ryd( 2p) 0.00027 2.63358 31 C 5 S Cor( 1S) 1.99946 -10.30720 32 C 5 S Val( 2S) 1.11684 -0.49285 33 C 5 S Ryd( 3S) 0.00127 1.11984 34 C 5 S Ryd( 4S) 0.00001 4.12123 35 C 5 px Val( 2p) 1.23910 -0.31315 36 C 5 px Ryd( 3p) 0.00310 0.50097 37 C 5 py Val( 2p) 0.82382 -0.28103 38 C 5 py Ryd( 3p) 0.00337 0.40401 39 C 5 pz Val( 2p) 1.29142 -0.31809 40 C 5 pz Ryd( 3p) 0.00319 0.52057 41 C 5 dxy Ryd( 3d) 0.00055 1.93801 42 C 5 dxz Ryd( 3d) 0.00046 2.03042 43 C 5 dyz Ryd( 3d) 0.00063 2.13805 44 C 5 dx2y2 Ryd( 3d) 0.00118 2.19393 45 C 5 dz2 Ryd( 3d) 0.00091 2.16041 46 C 6 S Cor( 1S) 1.99946 -10.30175 47 C 6 S Val( 2S) 1.11894 -0.48845 48 C 6 S Ryd( 3S) 0.00134 1.10037 49 C 6 S Ryd( 4S) 0.00001 4.12382 50 C 6 px Val( 2p) 1.22694 -0.30716 51 C 6 px Ryd( 3p) 0.00314 0.50158 52 C 6 py Val( 2p) 1.16616 -0.30211 53 C 6 py Ryd( 3p) 0.00313 0.48584 54 C 6 pz Val( 2p) 0.96238 -0.28797 55 C 6 pz Ryd( 3p) 0.00334 0.44495 56 C 6 dxy Ryd( 3d) 0.00048 1.98872 57 C 6 dxz Ryd( 3d) 0.00057 1.97004 58 C 6 dyz Ryd( 3d) 0.00096 2.06516 59 C 6 dx2y2 Ryd( 3d) 0.00089 2.29914 60 C 6 dz2 Ryd( 3d) 0.00080 2.14445 61 H 7 S Val( 1S) 0.72824 -0.10602 62 H 7 S Ryd( 2S) 0.00051 0.46551 63 H 7 px Ryd( 2p) 0.00039 2.81933 64 H 7 py Ryd( 2p) 0.00006 2.08566 65 H 7 pz Ryd( 2p) 0.00006 2.15929 66 H 8 S Val( 1S) 0.72218 -0.10114 67 H 8 S Ryd( 2S) 0.00046 0.46222 68 H 8 px Ryd( 2p) 0.00008 2.22980 69 H 8 py Ryd( 2p) 0.00014 2.21811 70 H 8 pz Ryd( 2p) 0.00027 2.63065 71 H 9 S Val( 1S) 0.72824 -0.10601 72 H 9 S Ryd( 2S) 0.00051 0.46550 73 H 9 px Ryd( 2p) 0.00008 2.22458 74 H 9 py Ryd( 2p) 0.00019 2.27163 75 H 9 pz Ryd( 2p) 0.00023 2.56809 76 H 10 S Val( 1S) 0.72527 -0.09952 77 H 10 S Ryd( 2S) 0.00048 0.46686 78 H 10 px Ryd( 2p) 0.00008 2.22974 79 H 10 py Ryd( 2p) 0.00009 2.25705 80 H 10 pz Ryd( 2p) 0.00034 2.59298 81 H 11 S Val( 1S) 0.72951 -0.10256 82 H 11 S Ryd( 2S) 0.00050 0.46721 83 H 11 px Ryd( 2p) 0.00039 2.82136 84 H 11 py Ryd( 2p) 0.00005 2.14288 85 H 11 pz Ryd( 2p) 0.00006 2.11321 86 H 12 S Val( 1S) 0.71681 -0.09015 87 H 12 S Ryd( 2S) 0.00062 0.50401 88 H 12 px Ryd( 2p) 0.00007 2.21637 89 H 12 py Ryd( 2p) 0.00038 2.76505 90 H 12 pz Ryd( 2p) 0.00006 2.13122 91 N 13 S Cor( 1S) 1.99950 -14.50012 92 N 13 S Val( 2S) 1.25953 -0.83729 93 N 13 S Ryd( 3S) 0.00071 1.53828 94 N 13 S Ryd( 4S) 0.00001 3.83139 95 N 13 px Val( 2p) 1.35108 -0.51519 96 N 13 px Ryd( 3p) 0.00041 0.81845 97 N 13 py Val( 2p) 1.34439 -0.51581 98 N 13 py Ryd( 3p) 0.00044 0.79929 99 N 13 pz Val( 2p) 1.32814 -0.51345 100 N 13 pz Ryd( 3p) 0.00031 0.77438 101 N 13 dxy Ryd( 3d) 0.00084 1.83101 102 N 13 dxz Ryd( 3d) 0.00084 1.85053 103 N 13 dyz Ryd( 3d) 0.00091 1.95821 104 N 13 dx2y2 Ryd( 3d) 0.00100 2.09617 105 N 13 dz2 Ryd( 3d) 0.00094 2.01241 106 C 14 S Cor( 1S) 1.99915 -10.34205 107 C 14 S Val( 2S) 1.05527 -0.47724 108 C 14 S Ryd( 3S) 0.00201 1.23118 109 C 14 S Ryd( 4S) 0.00004 4.18104 110 C 14 px Val( 2p) 1.23698 -0.34073 111 C 14 px Ryd( 3p) 0.00351 0.61811 112 C 14 py Val( 2p) 1.08420 -0.32437 113 C 14 py Ryd( 3p) 0.00327 0.49742 114 C 14 pz Val( 2p) 0.96610 -0.31692 115 C 14 pz Ryd( 3p) 0.00269 0.50551 116 C 14 dxy Ryd( 3d) 0.00059 1.92639 117 C 14 dxz Ryd( 3d) 0.00072 1.92054 118 C 14 dyz Ryd( 3d) 0.00100 2.06864 119 C 14 dx2y2 Ryd( 3d) 0.00104 2.26015 120 C 14 dz2 Ryd( 3d) 0.00103 2.07204 121 H 15 S Val( 1S) 0.68974 -0.10786 122 H 15 S Ryd( 2S) 0.00091 0.44779 123 H 15 px Ryd( 2p) 0.00040 2.79248 124 H 15 py Ryd( 2p) 0.00007 2.19170 125 H 15 pz Ryd( 2p) 0.00005 2.14650 126 H 16 S Val( 1S) 0.68974 -0.10785 127 H 16 S Ryd( 2S) 0.00091 0.44778 128 H 16 px Ryd( 2p) 0.00008 2.25686 129 H 16 py Ryd( 2p) 0.00014 2.35558 130 H 16 pz Ryd( 2p) 0.00029 2.51825 131 C 17 S Cor( 1S) 1.99940 -10.27352 132 C 17 S Val( 2S) 0.83805 -0.32312 133 C 17 S Ryd( 3S) 0.00738 0.93430 134 C 17 S Ryd( 4S) 0.00029 3.48946 135 C 17 px Val( 2p) 0.95975 -0.26386 136 C 17 px Ryd( 3p) 0.00356 0.49087 137 C 17 py Val( 2p) 0.98794 -0.13558 138 C 17 py Ryd( 3p) 0.01734 0.57670 139 C 17 pz Val( 2p) 0.97300 -0.27655 140 C 17 pz Ryd( 3p) 0.00256 0.50164 141 C 17 dxy Ryd( 3d) 0.00061 2.35573 142 C 17 dxz Ryd( 3d) 0.00006 1.65941 143 C 17 dyz Ryd( 3d) 0.00059 2.18233 144 C 17 dx2y2 Ryd( 3d) 0.00064 2.52504 145 C 17 dz2 Ryd( 3d) 0.00017 1.94870 146 N 18 S Cor( 1S) 1.99966 -14.24950 147 N 18 S Val( 2S) 1.59681 -0.75082 148 N 18 S Ryd( 3S) 0.00415 1.73396 149 N 18 S Ryd( 4S) 0.00000 3.91903 150 N 18 px Val( 2p) 1.08416 -0.30748 151 N 18 px Ryd( 3p) 0.00049 0.65059 152 N 18 py Val( 2p) 1.46741 -0.33692 153 N 18 py Ryd( 3p) 0.00195 0.64329 154 N 18 pz Val( 2p) 1.01747 -0.30333 155 N 18 pz Ryd( 3p) 0.00027 0.64989 156 N 18 dxy Ryd( 3d) 0.00417 1.86702 157 N 18 dxz Ryd( 3d) 0.00039 1.59304 158 N 18 dyz Ryd( 3d) 0.00380 1.71774 159 N 18 dx2y2 Ryd( 3d) 0.00410 2.03764 160 N 18 dz2 Ryd( 3d) 0.00143 1.77587 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48853 1.99946 4.47440 0.01468 6.48853 H 2 0.28205 0.00000 0.71682 0.00113 0.71795 H 3 0.26948 0.00000 0.72951 0.00101 0.73052 H 4 0.27375 0.00000 0.72527 0.00098 0.72625 C 5 -0.48533 1.99946 4.47118 0.01468 6.48533 C 6 -0.48856 1.99946 4.47442 0.01468 6.48856 H 7 0.27075 0.00000 0.72824 0.00101 0.72925 H 8 0.27686 0.00000 0.72218 0.00096 0.72314 H 9 0.27075 0.00000 0.72824 0.00101 0.72925 H 10 0.27375 0.00000 0.72527 0.00098 0.72625 H 11 0.26948 0.00000 0.72951 0.00101 0.73052 H 12 0.28206 0.00000 0.71681 0.00113 0.71794 N 13 -0.28903 1.99950 5.28313 0.00641 7.28903 C 14 -0.35759 1.99915 4.34255 0.01589 6.35759 H 15 0.30883 0.00000 0.68974 0.00143 0.69117 H 16 0.30883 0.00000 0.68974 0.00143 0.69117 C 17 0.20868 1.99940 3.75873 0.03319 5.79132 N 18 -0.18624 1.99966 5.16585 0.02074 7.18624 ======================================================================= * Total * 1.00000 13.99608 39.87159 0.13233 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87159 ( 99.6790% of 40) Natural Minimal Basis 53.86767 ( 99.7549% of 54) Natural Rydberg Basis 0.13233 ( 0.2451% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 2 1S( 0.72) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) C 6 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.72) H 9 1S( 0.73) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.72) N 13 [core]2S( 1.26)2p( 4.02) C 14 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 15 1S( 0.69) H 16 1S( 0.69) 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 53.68735 0.31265 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69129 ( 99.228% of 40) ================== ============================ Total Lewis 53.68735 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23955 ( 0.444% of 54) Rydberg non-Lewis 0.07310 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31265 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98996) BD ( 1) C 1 - H 2 ( 64.14%) 0.8009* C 1 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.2444 -0.0232 0.8170 -0.0152 -0.0502 0.0019 -0.0070 0.0004 -0.0024 -0.0184 -0.0108 ( 35.86%) 0.5989* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0107 -0.0208 0.0013 2. (1.99102) BD ( 1) C 1 - H 3 ( 63.48%) 0.7968* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.2669 -0.0239 -0.4482 0.0078 -0.6803 0.0116 0.0046 0.0066 0.0174 -0.0053 0.0116 ( 36.52%) 0.6043* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0118 0.0109 0.0167 3. (1.98975) BD ( 1) C 1 - H 4 ( 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 -0.2636 -0.0221 -0.3612 0.0075 0.7305 -0.0126 0.0035 -0.0070 -0.0150 -0.0034 0.0149 ( 36.34%) 0.6028* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0115 0.0088 -0.0181 4. (1.98448) BD ( 1) C 1 - N 13 ( 33.12%) 0.5755* C 1 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.8912 -0.0393 0.0169 0.0016 0.0015 -0.0020 0.0013 0.0002 0.0002 -0.0357 0.0204 ( 66.88%) 0.8178* N 13 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.8635 -0.0002 -0.0216 0.0004 0.0072 -0.0016 0.0008 -0.0009 0.0002 -0.0151 0.0086 5. (1.99103) BD ( 1) C 5 - H 7 ( 63.55%) 0.7972* C 5 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.8567 -0.0062 0.0066 -0.0269 0.0009 0.0030 0.0044 -0.0003 -0.0001 0.0197 -0.0111 ( 36.45%) 0.6037* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0227 0.0046 -0.0008 6. (1.98974) BD ( 1) C 5 - H 8 ( 63.82%) 0.7988* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.3077 0.0140 -0.3340 -0.0189 0.7263 -0.0122 0.0049 -0.0135 -0.0101 0.0017 0.0142 ( 36.18%) 0.6015* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0062 0.0127 -0.0184 7. (1.99104) BD ( 1) C 5 - H 9 ( 63.55%) 0.7972* C 5 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.3056 0.0130 -0.4140 -0.0200 -0.6850 0.0143 0.0065 0.0129 0.0130 0.0003 0.0123 ( 36.45%) 0.6037* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0064 0.0151 0.0164 8. (1.98350) BD ( 1) C 5 - N 13 ( 33.36%) 0.5776* C 5 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 0.2768 0.0135 -0.8439 -0.0358 0.0484 -0.0010 0.0209 -0.0009 0.0038 0.0284 0.0200 ( 66.64%) 0.8163* N 13 s( 25.21%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5021 -0.0001 0.0000 -0.2719 0.0023 0.8197 -0.0004 -0.0418 -0.0037 0.0097 0.0002 0.0009 0.0123 0.0087 9. (1.98975) BD ( 1) C 6 - H 10 ( 63.66%) 0.7979* C 6 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.3136 0.0142 -0.3795 0.0206 0.7009 0.0088 0.0082 -0.0124 -0.0155 -0.0018 0.0076 ( 36.34%) 0.6028* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0061 0.0069 -0.0213 10. (1.99102) BD ( 1) C 6 - H 11 ( 63.48%) 0.7968* C 6 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.8561 -0.0046 -0.0417 0.0147 -0.0174 0.0230 -0.0044 -0.0044 0.0001 0.0192 -0.0111 ( 36.52%) 0.6043* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0228 -0.0016 -0.0038 11. (1.98996) BD ( 1) C 6 - H 12 ( 64.14%) 0.8009* C 6 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.2736 0.0141 0.8064 -0.0017 -0.0673 0.0239 -0.0131 0.0022 -0.0063 -0.0136 -0.0104 ( 35.86%) 0.5988* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0053 -0.0227 -0.0019 12. (1.98448) BD ( 1) C 6 - N 13 ( 33.12%) 0.5755* C 6 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 -0.3040 -0.0146 -0.4493 -0.0211 -0.7072 -0.0299 0.0124 0.0192 0.0284 -0.0050 0.0184 ( 66.88%) 0.8178* N 13 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 0.2989 -0.0011 0.4421 -0.0009 0.6792 0.0008 0.0058 0.0084 0.0120 -0.0022 0.0070 13. (1.97747) BD ( 1) N 13 - C 14 ( 64.52%) 0.8033* N 13 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 0.4907 -0.0010 0.0003 0.3011 0.0022 0.3630 -0.0033 -0.7324 -0.0017 0.0049 -0.0098 -0.0117 -0.0008 0.0109 ( 35.48%) 0.5956* C 14 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0205 0.0000 -0.3273 -0.0091 -0.3307 -0.0152 0.7570 0.0247 0.0078 -0.0220 -0.0188 0.0006 0.0226 14. (1.97039) BD ( 1) C 14 - H 15 ( 65.40%) 0.8087* C 14 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.8562 -0.0091 -0.0556 0.0016 0.0397 -0.0253 0.0000 0.0037 0.0000 0.0176 -0.0116 ( 34.60%) 0.5882* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0235 0.0011 0.0020 15. (1.97039) BD ( 1) C 14 - H 16 ( 65.40%) 0.8087* C 14 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 -0.3058 0.0227 -0.4759 0.0131 -0.6463 -0.0066 0.0073 0.0126 0.0140 -0.0022 0.0066 ( 34.60%) 0.5882* H 16 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0061 0.0118 0.0195 16. (1.98886) BD ( 1) C 14 - C 17 ( 51.35%) 0.7166* C 14 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5196 -0.0093 0.0016 -0.2543 0.0069 0.8123 0.0047 -0.0669 -0.0146 -0.0138 0.0009 -0.0010 -0.0178 -0.0134 ( 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 0.1929 0.0049 -0.6602 0.0077 0.0778 -0.0129 -0.0079 0.0009 -0.0061 -0.0148 -0.0086 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 -0.2181 -0.0170 0.6827 0.0619 -0.0489 -0.0090 -0.0081 0.0000 -0.0017 -0.0111 -0.0075 ( 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 0.2056 0.0027 -0.7041 -0.0077 0.0831 0.0001 -0.0280 0.0029 -0.0107 -0.0433 -0.0289 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 0.8218 -0.0131 0.2973 -0.0047 0.4852 -0.0077 0.0156 -0.0036 0.0108 -0.0133 0.0004 ( 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 0.8204 0.0118 0.2967 0.0043 0.4844 0.0069 -0.0447 0.0146 -0.0274 0.0327 0.0061 19. (1.96827) BD ( 3) C 17 - N 18 ( 49.36%) 0.7026* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) 0.0001 -0.0255 0.0157 0.0026 -0.4888 0.0116 -0.0670 -0.0003 0.8688 -0.0194 -0.0089 -0.0057 0.0166 0.0045 -0.0015 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.41( 0.40%) 0.0000 -0.0160 0.0026 -0.0004 -0.4912 -0.0079 -0.0565 0.0003 0.8666 0.0132 0.0290 0.0119 -0.0530 -0.0120 0.0103 20. (1.99945) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99945) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99950) CR ( 1) N 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99915) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0001 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 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99965) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0001 0.0000 0.0005 0.0000 -0.0001 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 -0.1974 0.0091 0.6382 -0.0259 -0.0566 0.0005 0.0120 -0.0016 0.0041 0.0183 0.0127 28. (0.00309) RY*( 1) C 1 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0018 0.0014 -0.0174 0.0123 0.5534 0.0165 0.7769 0.1733 0.2288 0.0679 0.0273 0.0305 29. (0.00283) RY*( 2) C 1 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0073 -0.0035 -0.0014 -0.0126 -0.0188 -0.7753 0.0130 0.5554 -0.2306 0.1684 0.0307 -0.0483 -0.0699 30. (0.00149) RY*( 3) C 1 s( 59.56%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 0.0464 -0.6209 -0.0017 -0.0112 0.0002 -0.0246 0.0062 -0.0309 -0.0189 0.1066 -0.0572 31. (0.00029) RY*( 4) C 1 s( 37.65%)p 1.56( 58.68%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 -0.0354 0.7651 0.0001 -0.0092 -0.0002 0.0056 0.0001 -0.0187 0.0188 0.1666 -0.0911 32. (0.00002) RY*( 5) C 1 s( 1.25%)p 6.63( 8.27%)d72.59( 90.48%) 33. (0.00002) RY*( 6) C 1 s( 0.11%)p76.72( 8.17%)d99.99( 91.72%) 34. (0.00001) RY*( 7) C 1 s( 0.17%)p 3.58( 0.60%)d99.99( 99.23%) 35. (0.00002) RY*( 8) C 1 s( 6.63%)p 0.09( 0.58%)d14.00( 92.80%) 36. (0.00001) RY*( 9) C 1 s( 0.99%)p 0.77( 0.76%)d99.11( 98.25%) 37. (0.00000) RY*(10) C 1 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.09%) 38. (0.00062) RY*( 1) H 2 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0338 -0.0023 0.0239 39. (0.00006) RY*( 2) H 2 s( 0.08%)p99.99( 99.92%) 40. (0.00006) RY*( 3) H 2 s( 0.06%)p99.99( 99.94%) 41. (0.00001) RY*( 4) H 2 s( 0.09%)p99.99( 99.91%) 42. (0.00050) RY*( 1) H 3 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0274 -0.0150 -0.0284 43. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 46. (0.00048) RY*( 1) H 4 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0274 -0.0152 0.0312 47. (0.00005) 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( 0.25%)p99.99( 99.75%) 50. (0.00310) RY*( 1) C 5 s( 0.00%)p 1.00( 91.10%)d 0.10( 8.89%) 0.0000 0.0025 0.0059 -0.0007 0.0104 0.4513 0.0046 0.1115 -0.0204 -0.8333 0.1043 0.0007 -0.2583 -0.0855 0.0633 51. (0.00303) RY*( 2) C 5 s( 0.00%)p 1.00( 90.34%)d 0.11( 9.66%) 0.0000 0.0000 0.0002 0.0000 -0.0170 -0.7813 -0.0061 -0.2828 -0.0100 -0.4610 -0.1844 0.0151 -0.1507 0.1922 -0.0515 52. (0.00137) RY*( 3) C 5 s( 61.05%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0070 0.7813 0.0068 -0.0144 0.1877 0.0416 -0.5764 -0.0010 0.0358 -0.0657 -0.0019 -0.0267 -0.1003 -0.0609 53. (0.00027) RY*( 4) C 5 s( 36.53%)p 1.66( 60.48%)d 0.08( 2.99%) 0.0000 0.0170 0.5738 0.1891 0.0112 -0.2520 -0.0332 0.7345 0.0013 -0.0233 -0.0740 0.0099 -0.0428 -0.1268 -0.0799 54. (0.00002) RY*( 5) C 5 s( 1.76%)p 2.66( 4.70%)d53.01( 93.54%) 55. (0.00001) RY*( 6) C 5 s( 0.10%)p 0.78( 0.08%)d99.99( 99.83%) 56. (0.00001) RY*( 7) C 5 s( 0.26%)p34.00( 9.00%)d99.99( 90.74%) 57. (0.00001) RY*( 8) C 5 s( 3.27%)p 1.38( 4.53%)d28.15( 92.19%) 58. (0.00001) RY*( 9) C 5 s( 1.18%)p 0.61( 0.72%)d83.07( 98.10%) 59. (0.00000) RY*(10) C 5 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 60. (0.00309) RY*( 1) C 6 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0266 -0.0017 -0.0197 -0.8845 0.0048 0.2418 0.0040 0.2634 0.0967 0.1681 -0.0518 0.1935 -0.1048 61. (0.00283) RY*( 2) C 6 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0070 -0.0035 -0.0007 -0.0622 -0.0185 -0.7919 0.0134 0.5280 0.0232 0.0065 0.1181 -0.1304 -0.2411 62. (0.00149) RY*( 3) C 6 s( 59.56%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 -0.0157 0.2435 -0.0242 0.3012 -0.0364 0.4861 0.0326 0.0462 0.0700 -0.0229 0.0857 63. (0.00029) RY*( 4) C 6 s( 37.65%)p 1.56( 58.67%)d 0.10( 3.67%) 0.0000 0.0167 0.5871 0.1777 0.0125 -0.2691 0.0174 -0.3833 0.0281 -0.6051 0.0404 0.0809 0.1389 -0.0075 0.0960 64. (0.00003) RY*( 5) C 6 s( 3.79%)p 0.67( 2.52%)d24.73( 93.69%) 65. (0.00001) RY*( 6) C 6 s( 0.01%)p 1.00( 1.36%)d72.56( 98.63%) 66. (0.00001) RY*( 7) C 6 s( 0.51%)p 5.66( 2.86%)d99.99( 96.63%) 67. (0.00001) RY*( 8) C 6 s( 1.79%)p 2.70( 4.85%)d52.06( 93.36%) 68. (0.00002) RY*( 9) C 6 s( 2.84%)p 2.39( 6.80%)d31.76( 90.36%) 69. (0.00000) RY*(10) C 6 s( 93.74%)p 0.03( 2.36%)d 0.04( 3.89%) 70. (0.00051) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0392 -0.0177 0.0147 71. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 72. (0.00006) RY*( 3) H 7 s( 0.02%)p99.99( 99.98%) 73. (0.00000) RY*( 4) H 7 s( 0.24%)p99.99( 99.76%) 74. (0.00046) RY*( 1) H 8 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0119 -0.0230 0.0342 75. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 76. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 77. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 78. (0.00051) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0169 -0.0380 -0.0184 79. (0.00005) RY*( 2) H 9 s( 0.01%)p 1.00( 99.99%) 80. (0.00005) RY*( 3) H 9 s( 0.02%)p99.99( 99.98%) 81. (0.00000) RY*( 4) H 9 s( 0.24%)p99.99( 99.76%) 82. (0.00048) RY*( 1) H 10 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0078 -0.0081 0.0428 83. (0.00005) 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( 0.25%)p99.99( 99.75%) 86. (0.00050) RY*( 1) H 11 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0396 0.0093 0.0113 87. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 90. (0.00062) RY*( 1) H 12 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0061 0.0077 0.0403 91. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00006) RY*( 3) H 12 s( 0.14%)p99.99( 99.86%) 93. (0.00001) RY*( 4) H 12 s( 0.09%)p99.99( 99.91%) 94. (0.00075) RY*( 1) N 13 s( 69.50%)p 0.11( 7.53%)d 0.33( 22.97%) 0.0000 0.0011 0.8337 -0.0028 0.0014 0.1596 0.0039 -0.2173 -0.0021 0.0503 -0.1633 -0.2510 0.3371 0.0188 -0.1614 95. (0.00075) RY*( 2) N 13 s( 2.52%)p 9.24( 23.25%)d29.52( 74.24%) 0.0000 0.0002 0.1586 -0.0006 -0.0056 -0.3784 -0.0014 -0.1888 -0.0039 -0.2317 -0.5191 0.4125 0.0200 -0.0261 0.5493 96. (0.00068) RY*( 3) N 13 s( 14.47%)p 0.02( 0.23%)d 5.90( 85.31%) 0.0000 0.0008 0.3797 0.0225 0.0041 -0.0204 -0.0022 0.0420 -0.0058 0.0070 0.4353 0.7307 -0.2632 0.0866 -0.2300 97. (0.00065) RY*( 4) N 13 s( 0.00%)p 1.00( 10.04%)d 8.96( 89.96%) 0.0000 0.0000 0.0015 0.0001 0.0134 0.2606 0.0048 0.0935 0.0079 0.1533 -0.5360 0.0183 -0.4644 0.5972 -0.1989 98. (0.00061) RY*( 5) N 13 s( 5.18%)p 7.56( 39.12%)d10.76( 55.71%) 0.0000 0.0008 0.2246 -0.0363 -0.0075 -0.2901 0.0137 0.5274 0.0043 0.1692 -0.2502 -0.1250 -0.3670 -0.5620 -0.1681 99. (0.00057) RY*( 6) N 13 s( 6.31%)p 0.41( 2.60%)d14.43( 91.09%) 0.0000 0.0000 0.2504 0.0208 -0.0059 0.0729 -0.0118 -0.1363 0.0171 -0.0401 0.3536 -0.3734 -0.5807 0.0606 0.5528 100. (0.00040) RY*( 7) N 13 s( 1.66%)p32.21( 53.56%)d26.93( 44.78%) 0.0000 0.0003 0.1157 -0.0570 0.0059 -0.3878 -0.0078 0.5204 -0.0052 0.3380 0.1812 -0.0748 0.3114 0.4945 0.2603 101. (0.00022) RY*( 8) N 13 s( 0.00%)p 1.00( 66.16%)d 0.51( 33.84%) 0.0000 0.0000 -0.0001 -0.0001 -0.0075 0.6684 -0.0027 0.2416 -0.0045 0.3955 -0.0786 0.2651 0.1546 -0.2495 0.4193 102. (0.00021) RY*( 9) N 13 s( 0.92%)p99.99( 97.20%)d 2.03( 1.87%) 0.0000 0.0032 0.0955 0.0097 0.0010 0.2741 -0.0037 0.5279 0.0006 -0.7863 0.0076 -0.0349 0.0861 0.0893 0.0455 103. (0.00001) RY*(10) N 13 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 104. (0.00384) RY*( 1) C 14 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0001 0.0000 0.0266 0.7842 0.0096 0.2831 0.0157 0.4628 -0.0196 0.1283 0.0910 -0.1421 0.2107 105. (0.00324) RY*( 2) C 14 s( 0.73%)p99.99( 88.44%)d14.91( 10.83%) 0.0000 -0.0011 0.0800 0.0293 -0.0105 -0.2689 0.0009 0.8962 0.0173 -0.0925 -0.0170 -0.0865 0.2347 0.1966 0.0823 106. (0.00182) RY*( 3) C 14 s( 87.80%)p 0.12( 10.34%)d 0.02( 1.86%) 0.0000 0.0025 0.9370 0.0108 -0.0161 0.1785 -0.0013 -0.0820 0.0279 -0.2524 -0.0837 -0.0421 0.0936 -0.0117 -0.0306 107. (0.00064) RY*( 4) C 14 s( 1.69%)p30.68( 51.97%)d27.34( 46.33%) 0.0000 0.0128 0.1262 -0.0294 0.0013 -0.2969 0.0047 -0.2004 -0.0051 0.6256 -0.2484 0.0579 0.5770 0.1553 -0.2030 108. (0.00038) RY*( 5) C 14 s( 0.81%)p 4.76( 3.88%)d99.99( 95.31%) 0.0000 0.0028 0.0901 -0.0017 0.0121 -0.1211 0.0095 -0.0002 -0.0067 0.1543 0.7686 -0.3179 0.2256 -0.4577 -0.0305 109. (0.00037) RY*( 6) C 14 s( 7.45%)p 4.67( 34.82%)d 7.75( 57.72%) 0.0000 0.0086 0.2728 -0.0051 0.0104 -0.2981 0.0192 0.0242 -0.0358 0.5070 0.0510 -0.1151 -0.6187 0.1388 0.3992 110. (0.00004) RY*( 7) C 14 s( 0.67%)p15.45( 10.30%)d99.99( 89.04%) 111. (0.00003) RY*( 8) C 14 s( 97.34%)p 0.00( 0.17%)d 0.03( 2.49%) 112. (0.00001) RY*( 9) C 14 s( 2.94%)p 0.59( 1.74%)d32.43( 95.32%) 113. (0.00001) RY*(10) C 14 s( 0.53%)p14.33( 7.64%)d99.99( 91.83%) 114. (0.00094) RY*( 1) H 15 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 0.0402 0.1363 -0.0074 115. (0.00005) RY*( 2) H 15 s( 1.79%)p54.95( 98.21%) 116. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 117. (0.00001) RY*( 4) H 15 s( 0.29%)p99.99( 99.71%) 118. (0.00094) RY*( 1) H 16 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 -0.0749 0.0947 -0.0753 119. (0.00005) RY*( 2) H 16 s( 0.45%)p99.99( 99.55%) 120. (0.00005) RY*( 3) H 16 s( 1.34%)p73.65( 98.66%) 121. (0.00001) RY*( 4) H 16 s( 0.29%)p99.99( 99.71%) 122. (0.01850) RY*( 1) C 17 s( 17.98%)p 4.53( 81.40%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 -0.0151 0.2618 0.0604 -0.8572 -0.0115 0.0816 -0.0328 0.0053 -0.0213 -0.0583 -0.0363 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.44%)d 0.17( 14.56%) 0.0000 0.0000 0.0002 0.0000 0.0194 0.7598 0.0070 0.2749 0.0115 0.4483 -0.2556 0.0614 -0.1747 0.2145 -0.0024 124. (0.00211) RY*( 3) C 17 s( 15.15%)p 5.24( 79.45%)d 0.36( 5.40%) 0.0000 -0.0184 0.3818 0.0735 0.0085 0.3776 0.0230 0.2211 -0.0286 -0.7757 -0.1101 -0.0185 0.1919 0.0296 -0.0620 125. (0.00086) RY*( 4) C 17 s( 67.53%)p 0.32( 21.73%)d 0.16( 10.73%) 0.0000 -0.0087 0.7568 0.3202 -0.0101 -0.2578 0.0307 0.2850 -0.0017 0.2620 0.1675 0.0229 -0.2608 -0.0184 0.1020 126. (0.00009) RY*( 5) C 17 s( 66.83%)p 0.06( 4.04%)d 0.44( 29.13%) 127. (0.00003) RY*( 6) C 17 s( 14.40%)p 0.38( 5.45%)d 5.56( 80.15%) 128. (0.00002) RY*( 7) C 17 s( 9.67%)p 1.28( 12.37%)d 8.06( 77.96%) 129. (0.00002) RY*( 8) C 17 s( 4.15%)p 0.21( 0.87%)d22.90( 94.98%) 130. (0.00001) RY*( 9) C 17 s( 3.53%)p 2.54( 8.95%)d24.82( 87.52%) 131. (0.00000) RY*(10) C 17 s( 0.69%)p 0.77( 0.53%)d99.99( 98.78%) 132. (0.00222) RY*( 1) N 18 s( 72.04%)p 0.38( 27.08%)d 0.01( 0.89%) 0.0000 0.0254 0.8482 0.0180 0.0114 -0.2162 -0.0345 0.4649 0.0018 0.0813 0.0210 -0.0136 0.0479 0.0684 0.0356 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 0.0006 0.1111 -0.0033 -0.7318 0.0010 0.2601 -0.2258 0.0006 -0.0113 -0.2807 -0.2056 134. (0.00001) RY*( 3) N 18 s( 1.85%)p51.44( 94.96%)d 1.73( 3.20%) 135. (0.00002) RY*( 4) N 18 s( 5.34%)p14.72( 78.67%)d 2.99( 15.99%) 136. (0.00000) RY*( 5) N 18 s( 95.79%)p 0.04( 4.07%)d 0.00( 0.14%) 137. (0.00000) RY*( 6) N 18 s( 1.27%)p 4.08( 5.20%)d73.44( 93.53%) 138. (0.00000) RY*( 7) N 18 s( 0.02%)p96.12( 2.06%)d99.99( 97.92%) 139. (0.00000) RY*( 8) N 18 s( 0.01%)p 1.00( 7.15%)d12.99( 92.85%) 140. (0.00001) RY*( 9) N 18 s( 1.54%)p 9.68( 14.94%)d54.12( 83.51%) 141. (0.00000) RY*(10) N 18 s( 0.83%)p 6.83( 5.65%)d99.99( 93.52%) 142. (0.00556) BD*( 1) C 1 - H 2 ( 35.86%) 0.5989* C 1 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.2444 0.0232 -0.8170 0.0152 0.0502 -0.0019 0.0070 -0.0004 0.0024 0.0184 0.0108 ( 64.14%) -0.8009* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0107 0.0208 -0.0013 143. (0.00443) BD*( 1) C 1 - H 3 ( 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 0.2669 0.0239 0.4482 -0.0078 0.6803 -0.0116 -0.0046 -0.0066 -0.0174 0.0053 -0.0116 ( 63.48%) -0.7968* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0118 -0.0109 -0.0167 144. (0.00412) BD*( 1) C 1 - H 4 ( 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 0.2636 0.0221 0.3612 -0.0075 -0.7305 0.0126 -0.0035 0.0070 0.0150 0.0034 -0.0149 ( 63.66%) -0.7979* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0115 -0.0088 0.0181 145. (0.01787) BD*( 1) C 1 - N 13 ( 66.88%) 0.8178* C 1 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.8912 -0.0393 0.0169 0.0016 0.0015 -0.0020 0.0013 0.0002 0.0002 -0.0357 0.0204 ( 33.12%) -0.5755* N 13 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.8635 -0.0002 -0.0216 0.0004 0.0072 -0.0016 0.0008 -0.0009 0.0002 -0.0151 0.0086 146. (0.00470) BD*( 1) C 5 - H 7 ( 36.45%) 0.6037* C 5 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.8567 0.0062 -0.0066 0.0269 -0.0009 -0.0030 -0.0044 0.0003 0.0001 -0.0197 0.0111 ( 63.55%) -0.7972* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0227 -0.0046 0.0008 147. (0.00406) BD*( 1) C 5 - H 8 ( 36.18%) 0.6015* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.3077 -0.0140 0.3340 0.0189 -0.7263 0.0122 -0.0049 0.0135 0.0101 -0.0017 -0.0142 ( 63.82%) -0.7988* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0062 -0.0127 0.0184 148. (0.00470) BD*( 1) C 5 - H 9 ( 36.45%) 0.6037* C 5 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.3056 -0.0130 0.4140 0.0200 0.6850 -0.0143 -0.0065 -0.0129 -0.0130 -0.0003 -0.0123 ( 63.55%) -0.7972* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0064 -0.0151 -0.0164 149. (0.01630) BD*( 1) C 5 - N 13 ( 66.64%) 0.8163* C 5 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 0.2768 0.0135 -0.8439 -0.0358 0.0484 -0.0010 0.0209 -0.0009 0.0038 0.0284 0.0200 ( 33.36%) -0.5776* N 13 s( 25.21%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5021 -0.0001 0.0000 -0.2719 0.0023 0.8197 -0.0004 -0.0418 -0.0037 0.0097 0.0002 0.0009 0.0123 0.0087 150. (0.00412) BD*( 1) C 6 - H 10 ( 36.34%) 0.6028* C 6 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.3136 -0.0142 0.3795 -0.0206 -0.7009 -0.0088 -0.0082 0.0124 0.0155 0.0018 -0.0076 ( 63.66%) -0.7979* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0061 -0.0069 0.0213 151. (0.00443) BD*( 1) C 6 - H 11 ( 36.52%) 0.6043* C 6 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.8561 0.0046 0.0417 -0.0147 0.0174 -0.0230 0.0044 0.0044 -0.0001 -0.0192 0.0111 ( 63.48%) -0.7968* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0228 0.0016 0.0038 152. (0.00555) BD*( 1) C 6 - H 12 ( 35.86%) 0.5988* C 6 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.2736 -0.0141 -0.8064 0.0017 0.0673 -0.0239 0.0131 -0.0022 0.0063 0.0136 0.0104 ( 64.14%) -0.8009* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0053 0.0227 0.0019 153. (0.01787) BD*( 1) C 6 - N 13 ( 66.88%) 0.8178* C 6 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 -0.3040 -0.0146 -0.4493 -0.0211 -0.7072 -0.0299 0.0124 0.0192 0.0284 -0.0050 0.0184 ( 33.12%) -0.5755* N 13 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 0.2989 -0.0011 0.4421 -0.0009 0.6792 0.0008 0.0058 0.0084 0.0120 -0.0022 0.0070 154. (0.04331) BD*( 1) N 13 - C 14 ( 35.48%) 0.5956* N 13 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 -0.4907 0.0010 -0.0003 -0.3011 -0.0022 -0.3630 0.0033 0.7324 0.0017 -0.0049 0.0098 0.0117 0.0008 -0.0109 ( 64.52%) -0.8033* C 14 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 -0.4557 0.0205 0.0000 0.3273 0.0091 0.3307 0.0152 -0.7570 -0.0247 -0.0078 0.0220 0.0188 -0.0006 -0.0226 155. (0.01270) BD*( 1) C 14 - H 15 ( 34.60%) 0.5882* C 14 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.8562 0.0091 0.0556 -0.0016 -0.0397 0.0253 0.0000 -0.0037 0.0000 -0.0176 0.0116 ( 65.40%) -0.8087* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0235 -0.0011 -0.0020 156. (0.01270) BD*( 1) C 14 - H 16 ( 34.60%) 0.5882* C 14 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 0.3058 -0.0227 0.4759 -0.0131 0.6463 0.0066 -0.0073 -0.0126 -0.0140 0.0022 -0.0066 ( 65.40%) -0.8087* H 16 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0061 -0.0118 -0.0195 157. (0.02336) BD*( 1) C 14 - C 17 ( 48.65%) 0.6975* C 14 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5196 0.0093 -0.0016 0.2543 -0.0069 -0.8123 -0.0047 0.0669 0.0146 0.0138 -0.0009 0.0010 0.0178 0.0134 ( 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 -0.1929 -0.0049 0.6602 -0.0077 -0.0778 0.0129 0.0079 -0.0009 0.0061 0.0148 0.0086 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 -0.2181 -0.0170 0.6827 0.0619 -0.0489 -0.0090 -0.0081 0.0000 -0.0017 -0.0111 -0.0075 ( 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 0.2056 0.0027 -0.7041 -0.0077 0.0831 0.0001 -0.0280 0.0029 -0.0107 -0.0433 -0.0289 159. (0.02867) 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 0.8218 -0.0131 0.2973 -0.0047 0.4852 -0.0077 0.0156 -0.0036 0.0108 -0.0133 0.0004 ( 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 0.8204 0.0118 0.2967 0.0043 0.4844 0.0069 -0.0447 0.0146 -0.0274 0.0327 0.0061 160. (0.01520) BD*( 3) C 17 - N 18 ( 50.64%) 0.7116* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) 0.0001 -0.0255 0.0157 0.0026 -0.4888 0.0116 -0.0670 -0.0003 0.8688 -0.0194 -0.0089 -0.0057 0.0166 0.0045 -0.0015 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.41( 0.40%) 0.0000 -0.0160 0.0026 -0.0004 -0.4912 -0.0079 -0.0565 0.0003 0.8666 0.0132 0.0290 0.0119 -0.0530 -0.0120 0.0103 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 ======================================================================================== 13. BD ( 1) N 13 - C 14 147.7 48.3 -- -- -- 31.7 225.8 1.4 17. BD ( 1) C 17 - N 18 95.1 107.0 94.2 107.5 1.0 83.6 286.3 1.5 18. BD ( 2) C 17 - N 18 95.1 107.0 61.0 19.9 90.0 61.0 19.9 90.0 19. BD ( 3) C 17 - N 18 95.1 107.0 150.4 8.0 90.0 150.3 6.4 89.2 27. LP ( 1) N 18 -- -- 95.0 107.1 -- -- -- -- 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 /149. BD*( 1) C 5 - N 13 2.58 0.76 0.040 2. BD ( 1) C 1 - H 3 /153. BD*( 1) C 6 - N 13 2.59 0.77 0.040 3. BD ( 1) C 1 - H 4 /154. BD*( 1) N 13 - C 14 3.00 0.74 0.042 4. BD ( 1) C 1 - N 13 / 51. RY*( 2) C 5 0.95 1.60 0.035 4. BD ( 1) C 1 - N 13 / 60. RY*( 1) C 6 1.27 1.59 0.040 4. BD ( 1) C 1 - N 13 /104. RY*( 1) C 14 1.22 1.81 0.042 4. BD ( 1) C 1 - N 13 /146. BD*( 1) C 5 - H 7 1.06 1.18 0.032 4. BD ( 1) C 1 - N 13 /149. BD*( 1) C 5 - N 13 0.71 0.96 0.023 4. BD ( 1) C 1 - N 13 /151. BD*( 1) C 6 - H 11 1.01 1.19 0.031 4. BD ( 1) C 1 - N 13 /153. BD*( 1) C 6 - N 13 0.64 0.96 0.022 4. BD ( 1) C 1 - N 13 /154. BD*( 1) N 13 - C 14 0.56 0.94 0.021 4. BD ( 1) C 1 - N 13 /155. BD*( 1) C 14 - H 15 0.99 1.17 0.030 5. BD ( 1) C 5 - H 7 /145. BD*( 1) C 1 - N 13 2.55 0.77 0.040 6. BD ( 1) C 5 - H 8 /154. BD*( 1) N 13 - C 14 2.64 0.74 0.040 7. BD ( 1) C 5 - H 9 /153. BD*( 1) C 6 - N 13 2.55 0.77 0.040 8. BD ( 1) C 5 - N 13 / 29. RY*( 2) C 1 0.82 1.60 0.032 8. BD ( 1) C 5 - N 13 / 61. RY*( 2) C 6 0.82 1.60 0.032 8. BD ( 1) C 5 - N 13 /105. RY*( 2) C 14 1.13 1.57 0.038 8. BD ( 1) C 5 - N 13 /142. BD*( 1) C 1 - H 2 1.05 1.20 0.032 8. BD ( 1) C 5 - N 13 /145. BD*( 1) C 1 - N 13 0.68 0.97 0.023 8. BD ( 1) C 5 - N 13 /152. BD*( 1) C 6 - H 12 1.05 1.20 0.032 8. BD ( 1) C 5 - N 13 /153. BD*( 1) C 6 - N 13 0.68 0.97 0.023 8. BD ( 1) C 5 - N 13 /154. BD*( 1) N 13 - C 14 0.71 0.94 0.023 8. BD ( 1) C 5 - N 13 /157. BD*( 1) C 14 - C 17 1.59 1.18 0.039 9. BD ( 1) C 6 - H 10 /154. BD*( 1) N 13 - C 14 3.00 0.74 0.042 10. BD ( 1) C 6 - H 11 /145. BD*( 1) C 1 - N 13 2.59 0.77 0.040 11. BD ( 1) C 6 - H 12 /149. BD*( 1) C 5 - N 13 2.58 0.76 0.040 12. BD ( 1) C 6 - N 13 / 28. RY*( 1) C 1 1.27 1.59 0.040 12. BD ( 1) C 6 - N 13 / 51. RY*( 2) C 5 0.95 1.60 0.035 12. BD ( 1) C 6 - N 13 /104. RY*( 1) C 14 1.22 1.81 0.042 12. BD ( 1) C 6 - N 13 /143. BD*( 1) C 1 - H 3 1.01 1.19 0.031 12. BD ( 1) C 6 - N 13 /145. BD*( 1) C 1 - N 13 0.64 0.96 0.022 12. BD ( 1) C 6 - N 13 /148. BD*( 1) C 5 - H 9 1.06 1.18 0.032 12. BD ( 1) C 6 - N 13 /149. BD*( 1) C 5 - N 13 0.71 0.96 0.023 12. BD ( 1) C 6 - N 13 /154. BD*( 1) N 13 - C 14 0.56 0.94 0.021 12. BD ( 1) C 6 - N 13 /156. BD*( 1) C 14 - H 16 0.99 1.17 0.030 13. BD ( 1) N 13 - C 14 / 29. RY*( 2) C 1 0.85 1.60 0.033 13. BD ( 1) N 13 - C 14 / 50. RY*( 1) C 5 1.30 1.60 0.041 13. BD ( 1) N 13 - C 14 / 61. RY*( 2) C 6 0.86 1.60 0.033 13. BD ( 1) N 13 - C 14 /124. RY*( 3) C 17 0.61 1.62 0.028 13. BD ( 1) N 13 - C 14 /144. BD*( 1) C 1 - H 4 0.95 1.19 0.030 13. BD ( 1) N 13 - C 14 /145. BD*( 1) C 1 - N 13 0.53 0.97 0.020 13. BD ( 1) N 13 - C 14 /147. BD*( 1) C 5 - H 8 0.97 1.19 0.031 13. BD ( 1) N 13 - C 14 /150. BD*( 1) C 6 - H 10 0.95 1.19 0.030 13. BD ( 1) N 13 - C 14 /153. BD*( 1) C 6 - N 13 0.53 0.97 0.020 13. BD ( 1) N 13 - C 14 /158. BD*( 1) C 17 - N 18 2.05 1.64 0.052 13. BD ( 1) N 13 - C 14 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 14. BD ( 1) C 14 - H 15 /123. RY*( 2) C 17 1.12 1.45 0.036 14. BD ( 1) C 14 - H 15 /145. BD*( 1) C 1 - N 13 2.64 0.78 0.041 14. BD ( 1) C 14 - H 15 /157. BD*( 1) C 14 - C 17 0.97 0.99 0.028 14. BD ( 1) C 14 - H 15 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 14. BD ( 1) C 14 - H 15 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 14. BD ( 1) C 14 - H 15 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 15. BD ( 1) C 14 - H 16 /123. RY*( 2) C 17 1.12 1.45 0.036 15. BD ( 1) C 14 - H 16 /153. BD*( 1) C 6 - N 13 2.64 0.78 0.041 15. BD ( 1) C 14 - H 16 /157. BD*( 1) C 14 - C 17 0.97 0.99 0.028 15. BD ( 1) C 14 - H 16 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 15. BD ( 1) C 14 - H 16 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 15. BD ( 1) C 14 - H 16 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 16. BD ( 1) C 14 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 16. BD ( 1) C 14 - C 17 /149. BD*( 1) C 5 - N 13 1.53 0.96 0.034 16. BD ( 1) C 14 - C 17 /155. BD*( 1) C 14 - H 15 0.61 1.16 0.024 16. BD ( 1) C 14 - C 17 /156. BD*( 1) C 14 - H 16 0.61 1.16 0.024 16. BD ( 1) C 14 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 17. BD ( 1) C 17 - N 18 /106. RY*( 3) C 14 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 14 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /155. BD*( 1) C 14 - H 15 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /156. BD*( 1) C 14 - H 16 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 /107. RY*( 4) C 14 0.50 1.70 0.026 19. BD ( 3) C 17 - N 18 /154. BD*( 1) N 13 - C 14 6.38 0.53 0.052 19. BD ( 3) C 17 - N 18 /155. BD*( 1) C 14 - H 15 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /156. BD*( 1) C 14 - H 16 0.62 0.76 0.019 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.62 10.81 0.073 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.53 10.76 0.068 20. CR ( 1) C 1 / 46. RY*( 1) H 4 0.54 10.76 0.068 21. CR ( 1) C 5 / 70. RY*( 1) H 7 0.54 10.77 0.068 21. CR ( 1) C 5 / 74. RY*( 1) H 8 0.55 10.76 0.069 21. CR ( 1) C 5 / 78. RY*( 1) H 9 0.54 10.77 0.068 22. CR ( 1) C 6 / 82. RY*( 1) H 10 0.54 10.76 0.068 22. CR ( 1) C 6 / 86. RY*( 1) H 11 0.53 10.76 0.068 22. CR ( 1) C 6 / 90. RY*( 1) H 12 0.62 10.81 0.073 23. CR ( 1) N 13 / 30. RY*( 3) C 1 0.78 15.39 0.098 23. CR ( 1) N 13 / 52. RY*( 3) C 5 0.76 15.43 0.097 23. CR ( 1) N 13 / 62. RY*( 3) C 6 0.78 15.39 0.098 24. CR ( 1) C 14 /102. RY*( 9) N 13 0.74 11.12 0.081 24. CR ( 1) C 14 /114. RY*( 1) H 15 0.56 10.82 0.069 24. CR ( 1) C 14 /118. RY*( 1) H 16 0.56 10.82 0.069 24. CR ( 1) C 14 /122. RY*( 1) C 17 1.23 10.86 0.104 24. CR ( 1) C 14 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 25. CR ( 1) C 17 /105. RY*( 2) C 14 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 14 - 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 14 - 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 1.98996 -0.72015 149(v) 2. BD ( 1) C 1 - H 3 1.99102 -0.72198 153(v) 3. BD ( 1) C 1 - H 4 1.98975 -0.72135 154(v) 4. BD ( 1) C 1 - N 13 1.98448 -0.92015 60(v),104(v),146(v),151(v) 155(v),51(v),149(g),153(g) 154(g) 5. BD ( 1) C 5 - H 7 1.99103 -0.72680 145(v) 6. BD ( 1) C 5 - H 8 1.98974 -0.72525 154(v) 7. BD ( 1) C 5 - H 9 1.99104 -0.72679 153(v) 8. BD ( 1) C 5 - N 13 1.98350 -0.92282 157(v),105(v),142(v),152(v) 29(v),61(v),154(g),145(g) 153(g) 9. BD ( 1) C 6 - H 10 1.98975 -0.72135 154(v) 10. BD ( 1) C 6 - H 11 1.99102 -0.72199 145(v) 11. BD ( 1) C 6 - H 12 1.98996 -0.72016 149(v) 12. BD ( 1) C 6 - N 13 1.98448 -0.92015 28(v),104(v),148(v),143(v) 156(v),51(v),149(g),145(g) 154(g) 13. BD ( 1) N 13 - C 14 1.97747 -0.92414 160(v),158(v),50(v),147(v) 144(v),150(v),61(v),29(v) 124(v),145(g),153(g) 14. BD ( 1) C 14 - H 15 1.97039 -0.74003 159(v),158(v),145(v),123(v) 160(v),157(g) 15. BD ( 1) C 14 - H 16 1.97039 -0.74003 159(v),158(v),153(v),123(v) 160(v),157(g) 16. BD ( 1) C 14 - C 17 1.98886 -0.91561 158(g),132(v),149(v),155(g) 156(g) 17. BD ( 1) C 17 - N 18 1.99595 -1.21720 157(g),122(g),106(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50922 156(v),155(v) 19. BD ( 3) C 17 - N 18 1.96827 -0.50996 154(v),155(v),156(v),107(v) 20. CR ( 1) C 1 1.99945 -10.30162 38(v),46(v),42(v) 21. CR ( 1) C 5 1.99946 -10.30706 74(v),70(v),78(v) 22. CR ( 1) C 6 1.99945 -10.30162 90(v),82(v),86(v) 23. CR ( 1) N 13 1.99950 -14.50021 30(v),62(v),52(v) 24. CR ( 1) C 14 1.99915 -10.34250 158(v),122(v),102(v),114(v) 118(v) 25. CR ( 1) C 17 1.99940 -10.27372 105(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 0.00309 0.66727 29. RY*( 2) C 1 0.00283 0.67229 30. RY*( 3) C 1 0.00149 0.89010 31. RY*( 4) C 1 0.00029 0.83125 32. RY*( 5) C 1 0.00002 1.89747 33. RY*( 6) C 1 0.00002 1.87646 34. RY*( 7) C 1 0.00001 2.14274 35. RY*( 8) C 1 0.00002 2.15716 36. RY*( 9) C 1 0.00001 2.12297 37. RY*( 10) C 1 0.00000 3.83411 38. RY*( 1) H 2 0.00062 0.50559 39. RY*( 2) H 2 0.00006 2.18109 40. RY*( 3) H 2 0.00006 2.16961 41. RY*( 4) H 2 0.00001 2.75519 42. RY*( 1) H 3 0.00050 0.46295 43. RY*( 2) H 3 0.00005 2.14688 44. RY*( 3) H 3 0.00005 2.16389 45. RY*( 4) H 3 0.00000 2.76598 46. RY*( 1) H 4 0.00048 0.46248 47. RY*( 2) H 4 0.00005 2.14638 48. RY*( 3) H 4 0.00005 2.16620 49. RY*( 4) H 4 0.00000 2.76654 50. RY*( 1) C 5 0.00310 0.67164 51. RY*( 2) C 5 0.00303 0.67767 52. RY*( 3) C 5 0.00137 0.93122 53. RY*( 4) C 5 0.00027 0.82961 54. RY*( 5) C 5 0.00002 1.89785 55. RY*( 6) C 5 0.00001 2.03090 56. RY*( 7) C 5 0.00001 1.97948 57. RY*( 8) C 5 0.00001 2.09359 58. RY*( 9) C 5 0.00001 2.12046 59. RY*( 10) C 5 0.00000 3.86296 60. RY*( 1) C 6 0.00309 0.66733 61. RY*( 2) C 6 0.00283 0.67229 62. RY*( 3) C 6 0.00149 0.89005 63. RY*( 4) C 6 0.00029 0.83129 64. RY*( 5) C 6 0.00003 2.05368 65. RY*( 6) C 6 0.00001 2.00462 66. RY*( 7) C 6 0.00001 1.87819 67. RY*( 8) C 6 0.00001 2.22464 68. RY*( 9) C 6 0.00002 2.03333 69. RY*( 10) C 6 0.00000 3.83637 70. RY*( 1) H 7 0.00051 0.46156 71. RY*( 2) H 7 0.00005 2.14619 72. RY*( 3) H 7 0.00006 2.15953 73. RY*( 4) H 7 0.00000 2.75748 74. RY*( 1) H 8 0.00046 0.45756 75. RY*( 2) H 8 0.00005 2.15789 76. RY*( 3) H 8 0.00005 2.15582 77. RY*( 4) H 8 0.00000 2.76449 78. RY*( 1) H 9 0.00051 0.46156 79. RY*( 2) H 9 0.00005 2.15291 80. RY*( 3) H 9 0.00005 2.15286 81. RY*( 4) H 9 0.00000 2.75745 82. RY*( 1) H 10 0.00048 0.46249 83. RY*( 2) H 10 0.00005 2.15228 84. RY*( 3) H 10 0.00005 2.16033 85. RY*( 4) H 10 0.00000 2.76651 86. RY*( 1) H 11 0.00050 0.46295 87. RY*( 2) H 11 0.00005 2.16227 88. RY*( 3) H 11 0.00005 2.14850 89. RY*( 4) H 11 0.00000 2.76597 90. RY*( 1) H 12 0.00062 0.50558 91. RY*( 2) H 12 0.00005 2.16415 92. RY*( 3) H 12 0.00006 2.18649 93. RY*( 4) H 12 0.00001 2.75520 94. RY*( 1) N 13 0.00075 1.51470 95. RY*( 2) N 13 0.00075 1.56984 96. RY*( 3) N 13 0.00068 1.71963 97. RY*( 4) N 13 0.00065 1.94777 98. RY*( 5) N 13 0.00061 1.72935 99. RY*( 6) N 13 0.00057 2.03532 100. RY*( 7) N 13 0.00040 1.26549 101. RY*( 8) N 13 0.00022 1.12442 102. RY*( 9) N 13 0.00021 0.77741 103. RY*( 10) N 13 0.00001 3.81912 104. RY*( 1) C 14 0.00384 0.88526 105. RY*( 2) C 14 0.00324 0.64940 106. RY*( 3) C 14 0.00182 1.19157 107. RY*( 4) C 14 0.00064 1.18570 108. RY*( 5) C 14 0.00038 1.88405 109. RY*( 6) C 14 0.00037 1.39366 110. RY*( 7) C 14 0.00004 1.99911 111. RY*( 8) C 14 0.00003 4.09634 112. RY*( 9) C 14 0.00001 1.98904 113. RY*( 10) C 14 0.00001 1.97903 114. RY*( 1) H 15 0.00094 0.47823 115. RY*( 2) H 15 0.00005 2.16200 116. RY*( 3) H 15 0.00005 2.18820 117. RY*( 4) H 15 0.00001 2.74345 118. RY*( 1) H 16 0.00094 0.47822 119. RY*( 2) H 16 0.00005 2.19121 120. RY*( 3) H 16 0.00005 2.15901 121. RY*( 4) H 16 0.00001 2.74344 122. RY*( 1) C 17 0.01850 0.52130 123. RY*( 2) C 17 0.00266 0.70691 124. RY*( 3) C 17 0.00211 0.69737 125. RY*( 4) C 17 0.00086 0.93528 126. RY*( 5) C 17 0.00009 3.80475 127. RY*( 6) C 17 0.00003 2.29519 128. RY*( 7) C 17 0.00002 2.06528 129. RY*( 8) C 17 0.00002 1.85540 130. RY*( 9) C 17 0.00001 2.14195 131. RY*( 10) C 17 0.00000 1.62820 132. RY*( 1) N 18 0.00222 1.54142 133. RY*( 2) N 18 0.00016 1.12182 134. RY*( 3) N 18 0.00001 0.68722 135. RY*( 4) N 18 0.00002 1.07290 136. RY*( 5) N 18 0.00000 3.81550 137. RY*( 6) N 18 0.00000 1.72067 138. RY*( 7) N 18 0.00000 1.56443 139. RY*( 8) N 18 0.00000 1.59700 140. RY*( 9) N 18 0.00001 1.80314 141. RY*( 10) N 18 0.00000 1.64861 142. BD*( 1) C 1 - H 2 0.00556 0.27687 143. BD*( 1) C 1 - H 3 0.00443 0.26686 144. BD*( 1) C 1 - H 4 0.00412 0.26946 145. BD*( 1) C 1 - N 13 0.01787 0.04443 146. BD*( 1) C 5 - H 7 0.00470 0.26293 147. BD*( 1) C 5 - H 8 0.00406 0.26672 148. BD*( 1) C 5 - H 9 0.00470 0.26293 149. BD*( 1) C 5 - N 13 0.01630 0.04341 150. BD*( 1) C 6 - H 10 0.00412 0.26946 151. BD*( 1) C 6 - H 11 0.00443 0.26686 152. BD*( 1) C 6 - H 12 0.00555 0.27686 153. BD*( 1) C 6 - N 13 0.01787 0.04442 154. BD*( 1) N 13 - C 14 0.04331 0.01929 155. BD*( 1) C 14 - H 15 0.01270 0.24913 156. BD*( 1) C 14 - H 16 0.01270 0.24914 157. BD*( 1) C 14 - C 17 0.02336 0.25339 158. BD*( 1) C 17 - N 18 0.00989 0.71767 159. BD*( 2) C 17 - N 18 0.02867 -0.07050 160. BD*( 3) C 17 - N 18 0.01520 -0.07046 ------------------------------- Total Lewis 53.68735 ( 99.4210%) Valence non-Lewis 0.23955 ( 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-103|SP|RB3LYP|6-31G(d,p)|C5H11N2(1+)|NL411| 05-Mar-2014|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectiv ity||Title Card Required||1,1|C,0,-3.32485472,1.26681728,-0.05047073|H ,0,-3.65802819,2.30243068,-0.11263394|H,0,-3.68623127,0.70122795,-0.90 989927|H,0,-3.67979724,0.81132971,0.87368568|C,0,-1.33713431,-0.198537 64,0.03018951|C,0,-1.29021263,2.00289959,1.15093965|H,0,-0.24686892,-0 .21320256,0.0360292|H,0,-1.71973543,-0.64071541,0.94973335|H,0,-1.7186 2039,-0.74568917,-0.83237761|H,0,-1.68005236,1.53454651,2.05437059|H,0 ,-0.20050793,1.96244865,1.14819559|H,0,-1.63004733,3.03612791,1.085157 57|N,0,-1.81128765,1.23479926,-0.04506647|C,0,-1.26912788,1.84286693,- 1.33585142|H,0,-0.17844922,1.76927667,-1.30713395|H,0,-1.63986029,1.24 067576,-2.16995829|C,0,-1.68051179,3.23487365,-1.49187611|N,0,-2.01875 095,4.33920218,-1.59554954||Version=EM64W-G09RevD.01|HF=-306.39376|RMS D=9.930e-009|Dipole=0.3001053,-2.1072313,0.7827408|Quadrupole=9.130337 3,-7.9468785,-1.1834588,-2.8220769,-1.1528958,3.2688362|PG=C01 [X(C5H1 1N2)]||@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 05 14:25:21 2014.