Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5876. 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 24-Oct-2014 ****************************************** %chk=H:\3rdyearlab\Project Section Ionic Liquids\MO and NBO Analysis\YC_NME3CH2C N_FREQ_631G_DP.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ---------------- NMe3CH2CN Energy ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.66688 -0.01846 0. C 0.58607 -0.88657 1.2377 H 0.65646 -0.24966 2.12003 H -0.36228 -1.42324 1.23388 H 1.41776 -1.59039 1.21658 C 0.58588 -0.88728 -1.23718 H -0.36254 -1.42381 -1.23302 H 0.65633 -0.2509 -2.11989 H 1.41749 -1.59119 -1.21565 C -0.46833 1.00176 -0.00014 H -0.35385 1.62852 -0.88891 H -0.35393 1.6286 0.88859 C -1.7768 0.35433 -0.00015 N -2.80553 -0.18085 0.00004 C 1.97482 0.7393 -0.00034 H 2.02685 1.35968 -0.89553 H 2.0269 1.36039 0.89437 H 2.79154 0.01789 -0.00007 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666879 -0.018457 0.000000 2 6 0 0.586067 -0.886567 1.237702 3 1 0 0.656457 -0.249664 2.120034 4 1 0 -0.362277 -1.423243 1.233878 5 1 0 1.417758 -1.590390 1.216577 6 6 0 0.585882 -0.887280 -1.237183 7 1 0 -0.362537 -1.423810 -1.233021 8 1 0 0.656329 -0.250899 -2.119890 9 1 0 1.417486 -1.591190 -1.215654 10 6 0 -0.468333 1.001759 -0.000138 11 1 0 -0.353847 1.628517 -0.888908 12 1 0 -0.353931 1.628598 0.888590 13 6 0 -1.776798 0.354331 -0.000154 14 7 0 -2.805525 -0.180852 0.000041 15 6 0 1.974816 0.739304 -0.000336 16 1 0 2.026848 1.359681 -0.895529 17 1 0 2.026899 1.360389 0.894366 18 1 0 2.791537 0.017894 -0.000070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513952 0.000000 3 H 2.132630 1.090463 0.000000 4 H 2.134254 1.089675 1.788960 0.000000 5 H 2.124818 1.089735 1.786997 1.787949 0.000000 6 C 1.513947 2.474885 3.417959 2.700445 2.684645 7 H 2.134258 2.700547 3.695936 2.466899 3.032776 8 H 2.132621 3.417958 4.239924 3.695904 3.675054 9 H 2.124786 2.684531 3.675006 3.032486 2.432231 10 C 1.526285 2.491943 2.706722 2.722991 3.428844 11 H 2.131798 3.425136 3.688090 3.717463 4.234739 12 H 2.131768 2.707680 2.462764 3.071323 3.688949 13 C 2.471948 2.941980 3.283403 2.585242 3.932882 14 N 3.476199 3.678687 4.060102 3.005886 4.615504 15 C 1.511589 2.470793 2.685535 3.414952 2.686757 16 H 2.133249 3.416453 3.682605 4.241103 3.678981 17 H 2.133251 2.691224 2.443899 3.684025 3.030176 18 H 2.124969 2.685931 3.020761 3.680495 2.440098 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 H 1.090466 1.788951 0.000000 9 H 1.089733 1.787960 1.787004 0.000000 10 C 2.492011 2.722972 2.706911 3.428874 0.000000 11 H 2.708066 3.071675 2.463326 3.689295 1.093547 12 H 3.425172 3.717325 3.688372 4.234713 1.093550 13 C 2.941784 2.584933 3.283244 3.932676 1.459878 14 N 3.678506 3.005591 4.059981 4.615278 2.619358 15 C 2.470770 3.414937 2.685409 2.686786 2.457206 16 H 2.691086 3.683868 2.443635 3.030089 2.675025 17 H 3.416438 4.241102 3.682452 3.679047 2.674871 18 H 2.686020 3.680606 3.020761 2.440248 3.405105 11 12 13 14 15 11 H 0.000000 12 H 1.777498 0.000000 13 C 2.106709 2.106697 0.000000 14 N 3.174078 3.173947 1.159612 0.000000 15 C 2.646305 2.646525 3.771314 4.868095 0.000000 16 H 2.395835 2.987224 4.034867 5.150448 1.090388 17 H 2.986622 2.395897 4.034901 5.150492 1.090390 18 H 3.643841 3.643906 4.580707 5.600590 1.089709 16 17 18 16 H 0.000000 17 H 1.789895 0.000000 18 H 1.785214 1.785211 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 7 0 0.666879 -0.018457 0.000000 2 6 0 0.586067 -0.886567 1.237702 3 1 0 0.656457 -0.249664 2.120034 4 1 0 -0.362277 -1.423243 1.233878 5 1 0 1.417758 -1.590390 1.216577 6 6 0 0.585882 -0.887280 -1.237183 7 1 0 -0.362537 -1.423810 -1.233021 8 1 0 0.656329 -0.250899 -2.119890 9 1 0 1.417486 -1.591190 -1.215654 10 6 0 -0.468333 1.001759 -0.000138 11 1 0 -0.353847 1.628517 -0.888908 12 1 0 -0.353931 1.628598 0.888590 13 6 0 -1.776798 0.354331 -0.000154 14 7 0 -2.805525 -0.180852 0.000041 15 6 0 1.974816 0.739304 -0.000336 16 1 0 2.026848 1.359681 -0.895529 17 1 0 2.026899 1.360389 0.894366 18 1 0 2.791537 0.017894 -0.000070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765537 1.7564502 1.7397133 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9064724063 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393770301 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42457 Alpha occ. eigenvalues -- -10.42456 -10.40308 -1.21470 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83534 -0.74402 -0.72368 Alpha occ. eigenvalues -- -0.71782 -0.66917 -0.65223 -0.61722 -0.60854 Alpha occ. eigenvalues -- -0.60037 -0.59333 -0.59177 -0.59112 -0.52555 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14118 -0.12381 -0.08299 -0.07810 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02098 -0.02023 -0.01672 0.00411 0.01293 Alpha virt. eigenvalues -- 0.02380 0.03356 0.03898 0.17189 0.27894 Alpha virt. eigenvalues -- 0.27956 0.28843 0.29388 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41893 0.44265 0.47140 0.49041 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57855 0.58818 Alpha virt. eigenvalues -- 0.60939 0.61922 0.63650 0.64204 0.66895 Alpha virt. eigenvalues -- 0.68195 0.68246 0.69544 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74515 0.77622 0.77825 0.80148 Alpha virt. eigenvalues -- 0.81860 0.82387 0.99767 1.02747 1.09795 Alpha virt. eigenvalues -- 1.24655 1.25281 1.26100 1.26316 1.29061 Alpha virt. eigenvalues -- 1.30688 1.34489 1.37105 1.45168 1.52359 Alpha virt. eigenvalues -- 1.55030 1.60008 1.60934 1.61380 1.63369 Alpha virt. eigenvalues -- 1.65753 1.66702 1.68694 1.68961 1.76403 Alpha virt. eigenvalues -- 1.77188 1.81552 1.82004 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86018 1.86804 1.89074 1.89090 1.90516 Alpha virt. eigenvalues -- 1.90878 1.92026 1.94658 1.97169 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11240 2.16832 2.20412 2.21350 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40793 2.43289 2.43651 Alpha virt. eigenvalues -- 2.45534 2.46555 2.47905 2.49430 2.53355 Alpha virt. eigenvalues -- 2.61615 2.65554 2.67042 2.67451 2.71155 Alpha virt. eigenvalues -- 2.71233 2.73172 2.76835 2.80024 2.94403 Alpha virt. eigenvalues -- 2.99813 3.03126 3.03351 3.15005 3.19420 Alpha virt. eigenvalues -- 3.20222 3.21972 3.22345 3.23268 3.29894 Alpha virt. eigenvalues -- 3.31093 3.90479 3.97322 4.09731 4.30693 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54454 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42457 1 1 N 1S 0.99273 0.00000 -0.00008 -0.00003 -0.00001 2 2S 0.03465 0.00002 0.00001 0.00025 0.00005 3 2PX -0.00003 -0.00002 -0.00007 0.00001 0.00000 4 2PY 0.00007 0.00001 -0.00002 0.00003 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 6 3S 0.00345 0.00001 0.00236 0.00069 0.00011 7 3PX 0.00004 0.00001 -0.00077 0.00050 0.00000 8 3PY -0.00018 0.00008 0.00124 0.00027 -0.00006 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 10 4XX -0.00834 0.00001 -0.00019 -0.00030 0.00001 11 4YY -0.00834 0.00001 -0.00025 -0.00010 -0.00002 12 4ZZ -0.00833 0.00002 -0.00009 0.00003 -0.00005 13 4XY 0.00000 -0.00001 0.00020 -0.00022 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00035 16 2 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.78647 17 2S -0.00003 -0.00002 -0.00046 -0.00045 0.03974 18 2PX 0.00002 0.00000 0.00008 -0.00012 0.00006 19 2PY 0.00015 0.00000 -0.00014 -0.00009 0.00040 20 2PZ -0.00021 0.00000 0.00000 0.00001 -0.00066 21 3S -0.00024 0.00011 0.00171 0.00150 -0.01334 22 3PX -0.00001 -0.00004 -0.00091 0.00125 -0.00001 23 3PY -0.00003 0.00003 0.00119 0.00095 -0.00012 24 3PZ 0.00008 -0.00002 -0.00020 -0.00015 0.00155 25 4XX 0.00001 -0.00001 -0.00014 -0.00009 -0.00690 26 4YY 0.00010 -0.00001 -0.00007 -0.00006 -0.00693 27 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 -0.00708 28 4XY 0.00001 0.00000 -0.00009 0.00008 0.00000 29 4XZ -0.00001 0.00000 0.00004 -0.00006 0.00000 30 4YZ -0.00014 0.00000 -0.00006 -0.00005 0.00005 31 3 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00008 32 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00160 33 3PX 0.00000 0.00000 0.00006 -0.00008 0.00002 34 3PY -0.00002 0.00000 -0.00006 -0.00004 0.00013 35 3PZ 0.00005 0.00000 0.00002 0.00002 0.00009 36 4 H 1S -0.00002 0.00000 -0.00014 0.00003 0.00003 37 2S -0.00001 -0.00004 -0.00035 0.00076 0.00229 38 3PX -0.00002 -0.00001 0.00007 0.00003 -0.00010 39 3PY -0.00003 0.00000 -0.00009 0.00001 -0.00006 40 3PZ 0.00004 0.00000 0.00001 0.00001 -0.00009 41 5 H 1S -0.00002 0.00000 0.00004 -0.00014 0.00004 42 2S -0.00003 0.00001 0.00063 -0.00039 0.00224 43 3PX 0.00001 0.00000 -0.00003 -0.00007 0.00010 44 3PY -0.00004 0.00000 0.00001 -0.00006 -0.00009 45 3PZ 0.00004 0.00000 0.00000 0.00000 -0.00009 46 6 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.60633 47 2S -0.00003 -0.00002 -0.00046 -0.00045 -0.03076 48 2PX 0.00002 0.00000 0.00008 -0.00012 -0.00005 49 2PY 0.00015 0.00000 -0.00014 -0.00009 -0.00028 50 2PZ 0.00021 0.00000 0.00000 -0.00001 -0.00055 51 3S -0.00024 0.00011 0.00171 0.00149 0.01077 52 3PX -0.00001 -0.00004 -0.00091 0.00125 -0.00002 53 3PY -0.00003 0.00003 0.00119 0.00095 -0.00014 54 3PZ -0.00008 0.00002 0.00020 0.00014 0.00159 55 4XX 0.00001 -0.00001 -0.00014 -0.00009 0.00528 56 4YY 0.00010 -0.00001 -0.00007 -0.00006 0.00529 57 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 0.00546 58 4XY 0.00001 0.00000 -0.00009 0.00008 0.00000 59 4XZ 0.00001 0.00000 -0.00004 0.00006 0.00000 60 4YZ 0.00014 0.00000 0.00006 0.00005 0.00003 61 7 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00007 62 2S -0.00001 -0.00004 -0.00035 0.00077 -0.00193 63 3PX -0.00002 -0.00001 0.00007 0.00003 0.00008 64 3PY -0.00003 0.00000 -0.00009 0.00001 0.00006 65 3PZ -0.00004 0.00000 -0.00001 -0.00001 -0.00010 66 8 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00008 67 2S -0.00005 -0.00001 -0.00043 -0.00049 -0.00104 68 3PX 0.00000 0.00000 0.00006 -0.00008 -0.00001 69 3PY -0.00002 0.00000 -0.00006 -0.00004 -0.00010 70 3PZ -0.00005 0.00000 -0.00002 -0.00002 0.00007 71 9 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00008 72 2S -0.00003 0.00001 0.00063 -0.00039 -0.00188 73 3PX 0.00001 0.00000 -0.00003 -0.00007 -0.00007 74 3PY -0.00004 0.00000 0.00001 -0.00006 0.00008 75 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3PY 0.00000 0.00000 0.00000 0.09859 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.11450 140 4XX -0.00110 -0.00588 0.00000 0.00000 0.00000 141 4YY -0.00110 -0.00557 0.00000 0.00000 0.00000 142 4ZZ -0.00110 -0.00550 0.00000 0.00000 0.00000 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 16 H 1S -0.00191 0.03121 0.00003 0.03171 0.06878 147 2S -0.00097 0.01430 -0.00001 0.01643 0.03602 148 3PX 0.00000 0.00000 0.00080 0.00004 0.00004 149 3PY -0.00008 0.00097 0.00002 -0.00002 0.00184 150 3PZ -0.00018 0.00212 0.00001 0.00164 0.00049 151 17 H 1S -0.00191 0.03121 0.00003 0.03178 0.06870 152 2S -0.00097 0.01430 -0.00001 0.01647 0.03598 153 3PX 0.00000 0.00000 0.00080 0.00004 0.00004 154 3PY -0.00008 0.00097 0.00002 -0.00002 0.00184 155 3PZ -0.00018 0.00211 0.00001 0.00164 0.00049 156 18 H 1S -0.00193 0.03147 0.05429 0.04638 0.00000 157 2S -0.00107 0.01495 0.02767 0.02398 0.00000 158 3PX -0.00014 0.00166 0.00057 0.00187 0.00000 159 3PY -0.00013 0.00144 0.00134 -0.00005 0.00000 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00115 136 137 138 139 140 136 3S 0.29873 137 3PX 0.00000 0.04221 138 3PY 0.00000 0.00000 0.07770 139 3PZ 0.00000 0.00000 0.00000 0.09331 140 4XX -0.00655 0.00000 0.00000 0.00000 0.00182 141 4YY -0.00377 0.00000 0.00000 0.00000 0.00006 142 4ZZ -0.00249 0.00000 0.00000 0.00000 -0.00025 143 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 16 H 1S 0.04403 -0.00031 0.01843 0.04406 -0.00114 147 2S 0.02331 -0.00024 0.01517 0.03618 -0.00216 148 3PX 0.00000 0.00039 0.00001 0.00001 0.00000 149 3PY 0.00053 0.00000 0.00010 0.00042 -0.00001 150 3PZ 0.00123 0.00000 0.00034 -0.00004 -0.00005 151 17 H 1S 0.04403 -0.00031 0.01848 0.04402 -0.00114 152 2S 0.02331 -0.00024 0.01520 0.03614 -0.00216 153 3PX 0.00000 0.00039 0.00001 0.00001 0.00000 154 3PY 0.00053 0.00000 0.00010 0.00042 -0.00001 155 3PZ 0.00123 0.00000 0.00034 -0.00004 -0.00005 156 18 H 1S 0.04498 0.03003 0.03231 0.00000 0.00013 157 2S 0.02532 0.02459 0.02607 0.00000 0.00075 158 3PX 0.00088 -0.00012 0.00042 0.00000 0.00001 159 3PY 0.00088 0.00020 -0.00001 0.00000 -0.00012 160 3PZ 0.00000 0.00000 0.00000 0.00071 0.00000 141 142 143 144 145 141 4YY 0.00056 142 4ZZ 0.00007 0.00136 143 4XY 0.00000 0.00000 0.00163 144 4XZ 0.00000 0.00000 0.00000 0.00025 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00121 146 16 H 1S -0.00083 0.00168 0.00000 -0.00001 0.00308 147 2S -0.00048 0.00197 0.00000 0.00000 0.00057 148 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 149 3PY 0.00000 -0.00007 0.00000 0.00000 0.00002 150 3PZ -0.00007 0.00002 0.00000 0.00000 0.00003 151 17 H 1S -0.00083 0.00167 0.00000 -0.00001 0.00309 152 2S -0.00048 0.00197 0.00000 0.00000 0.00057 153 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 154 3PY 0.00000 -0.00007 0.00000 0.00000 0.00002 155 3PZ -0.00007 0.00002 0.00000 0.00000 0.00003 156 18 H 1S 0.00024 -0.00118 0.00345 0.00000 0.00000 157 2S 0.00057 -0.00217 0.00062 0.00000 0.00000 158 3PX -0.00002 -0.00005 0.00005 0.00000 0.00000 159 3PY -0.00001 -0.00001 0.00005 0.00000 0.00000 160 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00007 146 147 148 149 150 146 16 H 1S 0.21387 147 2S 0.09098 0.09940 148 3PX 0.00000 0.00000 0.00011 149 3PY 0.00000 0.00000 0.00000 0.00025 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 151 17 H 1S -0.00040 -0.00529 0.00000 0.00000 0.00008 152 2S -0.00529 -0.01261 0.00000 0.00000 0.00016 153 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 155 3PZ 0.00008 0.00016 0.00000 0.00000 0.00001 156 18 H 1S -0.00039 -0.00521 0.00003 0.00005 0.00000 157 2S -0.00503 -0.01213 0.00012 0.00011 -0.00005 158 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 159 3PY 0.00005 0.00008 0.00000 0.00000 0.00000 160 3PZ 0.00004 0.00014 0.00000 0.00000 0.00000 151 152 153 154 155 151 17 H 1S 0.21387 152 2S 0.09098 0.09941 153 3PX 0.00000 0.00000 0.00011 154 3PY 0.00000 0.00000 0.00000 0.00025 155 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 156 18 H 1S -0.00039 -0.00521 0.00003 0.00005 0.00000 157 2S -0.00503 -0.01213 0.00012 0.00011 -0.00005 158 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 159 3PY 0.00005 0.00008 0.00000 0.00000 0.00000 160 3PZ 0.00004 0.00014 0.00000 0.00000 0.00000 156 157 158 159 160 156 18 H 1S 0.21330 157 2S 0.08941 0.09541 158 3PX 0.00000 0.00000 0.00035 159 3PY 0.00000 0.00000 0.00000 0.00025 160 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 Gross orbital populations: 1 1 1 N 1S 1.99180 2 2S 0.78079 3 2PX 0.81237 4 2PY 0.81930 5 2PZ 0.83212 6 3S 0.89657 7 3PX 0.41730 8 3PY 0.41571 9 3PZ 0.42415 10 4XX -0.00354 11 4YY -0.00515 12 4ZZ -0.00294 13 4XY 0.01279 14 4XZ 0.00790 15 4YZ 0.01193 16 2 C 1S 1.99208 17 2S 0.69457 18 2PX 0.77304 19 2PY 0.69682 20 2PZ 0.62055 21 3S 0.61497 22 3PX 0.36046 23 3PY 0.27322 24 3PZ 0.18357 25 4XX -0.00812 26 4YY -0.01194 27 4ZZ -0.00597 28 4XY 0.00944 29 4XZ 0.00185 30 4YZ 0.01366 31 3 H 1S 0.52549 32 2S 0.27897 33 3PX 0.00230 34 3PY 0.00338 35 3PZ 0.00620 36 4 H 1S 0.52215 37 2S 0.26127 38 3PX 0.00679 39 3PY 0.00368 40 3PZ 0.00165 41 5 H 1S 0.52489 42 2S 0.27569 43 3PX 0.00547 44 3PY 0.00480 45 3PZ 0.00164 46 6 C 1S 1.99208 47 2S 0.69457 48 2PX 0.77304 49 2PY 0.69670 50 2PZ 0.62067 51 3S 0.61497 52 3PX 0.36045 53 3PY 0.27308 54 3PZ 0.18370 55 4XX -0.00812 56 4YY -0.01193 57 4ZZ -0.00597 58 4XY 0.00944 59 4XZ 0.00185 60 4YZ 0.01366 61 7 H 1S 0.52215 62 2S 0.26127 63 3PX 0.00679 64 3PY 0.00368 65 3PZ 0.00165 66 8 H 1S 0.52549 67 2S 0.27897 68 3PX 0.00230 69 3PY 0.00337 70 3PZ 0.00620 71 9 H 1S 0.52489 72 2S 0.27569 73 3PX 0.00547 74 3PY 0.00480 75 3PZ 0.00164 76 10 C 1S 1.99236 77 2S 0.69444 78 2PX 0.62616 79 2PY 0.67484 80 2PZ 0.78776 81 3S 0.55966 82 3PX 0.16432 83 3PY 0.20936 84 3PZ 0.36893 85 4XX -0.00158 86 4YY -0.00992 87 4ZZ -0.00827 88 4XY 0.01531 89 4XZ 0.00440 90 4YZ 0.01102 91 11 H 1S 0.51997 92 2S 0.24855 93 3PX 0.00159 94 3PY 0.00416 95 3PZ 0.00619 96 12 H 1S 0.51997 97 2S 0.24855 98 3PX 0.00159 99 3PY 0.00416 100 3PZ 0.00619 101 13 C 1S 1.99209 102 2S 0.72393 103 2PX 0.76744 104 2PY 0.65637 105 2PZ 0.60709 106 3S 0.33042 107 3PX -0.00517 108 3PY 0.24528 109 3PZ 0.33939 110 4XX 0.00946 111 4YY -0.01759 112 4ZZ -0.02719 113 4XY 0.01019 114 4XZ 0.01044 115 4YZ 0.00368 116 14 N 1S 1.99293 117 2S 0.85930 118 2PX 0.87996 119 2PY 0.69034 120 2PZ 0.65763 121 3S 1.18703 122 3PX 0.39493 123 3PY 0.37654 124 3PZ 0.37853 125 4XX -0.01174 126 4YY -0.01693 127 4ZZ -0.02106 128 4XY 0.01243 129 4XZ 0.01164 130 4YZ 0.00291 131 15 C 1S 1.99212 132 2S 0.69528 133 2PX 0.60754 134 2PY 0.71576 135 2PZ 0.76730 136 3S 0.60999 137 3PX 0.16557 138 3PY 0.29135 139 3PZ 0.35014 140 4XX -0.00492 141 4YY -0.01209 142 4ZZ -0.00847 143 4XY 0.01290 144 4XZ 0.00208 145 4YZ 0.00981 146 16 H 1S 0.52538 147 2S 0.27737 148 3PX 0.00169 149 3PY 0.00419 150 3PZ 0.00605 151 17 H 1S 0.52538 152 2S 0.27737 153 3PX 0.00169 154 3PY 0.00419 155 3PZ 0.00604 156 18 H 1S 0.52431 157 2S 0.27392 158 3PX 0.00555 159 3PY 0.00411 160 3PZ 0.00228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853185 0.229800 -0.029741 -0.027977 -0.028155 0.229800 2 C 0.229800 4.953219 0.388586 0.387880 0.389956 -0.044234 3 H -0.029741 0.388586 0.497752 -0.021637 -0.022780 0.003662 4 H -0.027977 0.387880 -0.021637 0.469177 -0.020526 -0.002683 5 H -0.028155 0.389956 -0.022780 -0.020526 0.490786 -0.003285 6 C 0.229800 -0.044234 0.003662 -0.002683 -0.003285 4.953218 7 H -0.027977 -0.002683 0.000029 0.002660 -0.000363 0.387878 8 H -0.029742 0.003662 -0.000188 0.000029 0.000030 0.388587 9 H -0.028158 -0.003286 0.000030 -0.000364 0.003275 0.389955 10 C 0.221336 -0.042354 -0.001305 -0.006127 0.003877 -0.042350 11 H -0.031023 0.003579 0.000016 0.000103 -0.000144 -0.002918 12 H -0.031024 -0.002921 0.003121 -0.000257 -0.000046 0.003578 13 C -0.037585 -0.005723 -0.001204 0.009686 0.000176 -0.005725 14 N -0.001098 -0.001583 -0.000019 0.002226 0.000025 -0.001585 15 C 0.234948 -0.043501 -0.002727 0.003515 -0.002938 -0.043504 16 H -0.028732 0.003737 0.000011 -0.000174 0.000032 -0.002932 17 H -0.028733 -0.002931 0.003106 0.000025 -0.000404 0.003738 18 H -0.028041 -0.003011 -0.000379 -0.000007 0.002965 -0.003011 7 8 9 10 11 12 1 N -0.027977 -0.029742 -0.028158 0.221336 -0.031023 -0.031024 2 C -0.002683 0.003662 -0.003286 -0.042354 0.003579 -0.002921 3 H 0.000029 -0.000188 0.000030 -0.001305 0.000016 0.003121 4 H 0.002660 0.000029 -0.000364 -0.006127 0.000103 -0.000257 5 H -0.000363 0.000030 0.003275 0.003877 -0.000144 -0.000046 6 C 0.387878 0.388587 0.389955 -0.042350 -0.002918 0.003578 7 H 0.469170 -0.021638 -0.020524 -0.006131 -0.000257 0.000103 8 H -0.021638 0.497751 -0.022780 -0.001301 0.003118 0.000015 9 H -0.020524 -0.022780 0.490790 0.003877 -0.000047 -0.000144 10 C -0.006131 -0.001301 0.003877 5.056636 0.386226 0.386234 11 H -0.000257 0.003118 -0.000047 0.386226 0.471637 -0.020930 12 H 0.000103 0.000015 -0.000144 0.386234 -0.020930 0.471631 13 C 0.009692 -0.001205 0.000176 0.258805 -0.029247 -0.029250 14 N 0.002228 -0.000019 0.000025 -0.080176 -0.000373 -0.000375 15 C 0.003515 -0.002728 -0.002937 -0.045881 -0.002247 -0.002248 16 H 0.000025 0.003107 -0.000404 -0.003099 0.003456 -0.000470 17 H -0.000174 0.000011 0.000032 -0.003096 -0.000471 0.003455 18 H -0.000007 -0.000379 0.002964 0.003615 -0.000018 -0.000018 13 14 15 16 17 18 1 N -0.037585 -0.001098 0.234948 -0.028732 -0.028733 -0.028041 2 C -0.005723 -0.001583 -0.043501 0.003737 -0.002931 -0.003011 3 H -0.001204 -0.000019 -0.002727 0.000011 0.003106 -0.000379 4 H 0.009686 0.002226 0.003515 -0.000174 0.000025 -0.000007 5 H 0.000176 0.000025 -0.002938 0.000032 -0.000404 0.002965 6 C -0.005725 -0.001585 -0.043504 -0.002932 0.003738 -0.003011 7 H 0.009692 0.002228 0.003515 0.000025 -0.000174 -0.000007 8 H -0.001205 -0.000019 -0.002728 0.003107 0.000011 -0.000379 9 H 0.000176 0.000025 -0.002937 -0.000404 0.000032 0.002964 10 C 0.258805 -0.080176 -0.045881 -0.003099 -0.003096 0.003615 11 H -0.029247 -0.000373 -0.002247 0.003456 -0.000471 -0.000018 12 H -0.029250 -0.000375 -0.002248 -0.000470 0.003455 -0.000018 13 C 4.680660 0.792347 0.004183 0.000126 0.000126 -0.000216 14 N 0.792347 6.682849 -0.000043 0.000001 0.000001 0.000000 15 C 0.004183 -0.000043 4.926279 0.389362 0.389359 0.391933 16 H 0.000126 0.000001 0.389362 0.495965 -0.023097 -0.022244 17 H 0.000126 0.000001 0.389359 -0.023097 0.495973 -0.022246 18 H -0.000216 0.000000 0.391933 -0.022244 -0.022246 0.488268 Mulliken charges: 1 1 N -0.411083 2 C -0.208194 3 H 0.183665 4 H 0.204451 5 H 0.187521 6 C -0.208189 7 H 0.204452 8 H 0.183667 9 H 0.187518 10 C -0.088786 11 H 0.219540 12 H 0.219547 13 C 0.354176 14 N -0.394432 15 C -0.194339 16 H 0.185331 17 H 0.185326 18 H 0.189829 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411083 2 C 0.367442 6 C 0.367448 10 C 0.350302 13 C 0.354176 14 N -0.394432 15 C 0.366147 Electronic spatial extent (au): = 802.1965 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6747 Y= 1.0108 Z= -0.0001 Tot= 5.7641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9025 YY= -33.6705 ZZ= -34.6167 XY= -1.8539 XZ= 0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5059 YY= 2.7261 ZZ= 1.7799 XY= -1.8539 XZ= 0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0462 YYY= 1.2379 ZZZ= 0.0018 XYY= 5.5351 XXY= 5.1572 XXZ= -0.0014 XZZ= 5.7461 YZZ= -0.9985 YYZ= -0.0007 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2048 YYYY= -189.5962 ZZZZ= -178.0680 XXXY= -9.8137 XXXZ= 0.0010 YYYX= -3.1017 YYYZ= 0.0044 ZZZX= -0.0009 ZZZY= -0.0028 XXYY= -126.8876 XXZZ= -134.7300 YYZZ= -55.9455 XXYZ= -0.0035 YYXZ= 0.0008 ZZXY= -0.0601 N-N= 3.159064724063D+02 E-N=-1.330071770753D+03 KE= 3.033942301569D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668348 21.960815 2 O -14.515153 21.963301 3 O -10.471393 15.887315 4 O -10.429871 15.884225 5 O -10.424566 15.884822 6 O -10.424557 15.882924 7 O -10.403076 15.874282 8 O -1.214699 1.767793 9 O -1.078760 2.253425 10 O -0.972402 1.571630 11 O -0.940047 1.425657 12 O -0.937378 1.421644 13 O -0.835338 1.536431 14 O -0.744020 1.384215 15 O -0.723679 1.201499 16 O -0.717815 1.173971 17 O -0.669170 1.321348 18 O -0.652230 1.056765 19 O -0.617217 1.177043 20 O -0.608539 1.205900 21 O -0.600369 1.270064 22 O -0.593330 1.182013 23 O -0.591772 1.246082 24 O -0.591124 1.178433 25 O -0.525546 2.046947 26 O -0.508921 1.479385 27 O -0.500473 1.459185 28 V -0.181822 1.690717 29 V -0.141181 1.515170 30 V -0.123810 1.241602 31 V -0.082991 1.577158 32 V -0.078096 1.436006 33 V -0.071072 1.592375 34 V -0.061149 1.451186 35 V -0.041486 1.283392 36 V -0.036925 1.206051 37 V -0.035580 1.382276 38 V -0.020980 0.989795 39 V -0.020234 1.150508 40 V -0.016716 1.457302 41 V 0.004108 1.340232 42 V 0.012933 1.885665 43 V 0.023803 1.118436 44 V 0.033563 1.132104 45 V 0.038977 1.695172 46 V 0.171889 1.422245 47 V 0.278943 1.736747 48 V 0.279564 1.763207 49 V 0.288427 1.831295 50 V 0.293881 1.791360 51 V 0.349909 2.150652 52 V 0.360622 2.219554 53 V 0.393671 2.048317 54 V 0.418931 1.876445 55 V 0.442649 1.889598 56 V 0.471396 2.234018 57 V 0.490407 2.239986 58 V 0.519989 1.883205 59 V 0.526418 2.607498 60 V 0.547532 2.502346 61 V 0.578552 2.330566 62 V 0.588179 2.403476 63 V 0.609390 2.541833 64 V 0.619215 2.195250 65 V 0.636501 2.376484 66 V 0.642043 2.202572 67 V 0.668952 2.491421 68 V 0.681954 2.116887 69 V 0.682459 2.232078 70 V 0.695439 2.260487 71 V 0.714808 2.540974 72 V 0.726547 2.381166 73 V 0.732808 2.464229 74 V 0.745147 2.345349 75 V 0.776217 2.508547 76 V 0.778252 2.644704 77 V 0.801484 2.417077 78 V 0.818603 3.491588 79 V 0.823867 2.293031 80 V 0.997673 2.417542 81 V 1.027471 2.361950 82 V 1.097953 2.726100 83 V 1.246553 2.456821 84 V 1.252815 2.639806 85 V 1.261002 2.517976 86 V 1.263157 2.563693 87 V 1.290613 2.562840 88 V 1.306875 2.577475 89 V 1.344892 2.648030 90 V 1.371045 2.654100 91 V 1.451680 2.820300 92 V 1.523594 2.940759 93 V 1.550296 3.161999 94 V 1.600085 3.231259 95 V 1.609342 3.164942 96 V 1.613802 3.154942 97 V 1.633688 2.951235 98 V 1.657534 3.336742 99 V 1.667022 3.288855 100 V 1.686945 3.372488 101 V 1.689609 3.090691 102 V 1.764025 3.075202 103 V 1.771880 3.178019 104 V 1.815522 2.887104 105 V 1.820043 3.056562 106 V 1.826509 2.875341 107 V 1.838245 3.141266 108 V 1.860185 3.205374 109 V 1.868043 3.299487 110 V 1.890744 3.234095 111 V 1.890899 3.400431 112 V 1.905163 3.356584 113 V 1.908779 3.390570 114 V 1.920260 3.184960 115 V 1.946579 3.321929 116 V 1.971694 3.582637 117 V 2.075319 3.269921 118 V 2.102702 3.508255 119 V 2.112398 3.502376 120 V 2.168318 3.522473 121 V 2.204122 3.374106 122 V 2.213501 3.366007 123 V 2.314513 3.574214 124 V 2.387711 3.698786 125 V 2.407929 3.723010 126 V 2.432894 3.733678 127 V 2.436511 3.608360 128 V 2.455341 3.595697 129 V 2.465552 3.665299 130 V 2.479049 3.829788 131 V 2.494303 3.929351 132 V 2.533552 3.915195 133 V 2.616145 4.493518 134 V 2.655544 3.792771 135 V 2.670416 3.904537 136 V 2.674513 3.899464 137 V 2.711551 4.080395 138 V 2.712331 4.107218 139 V 2.731718 4.215184 140 V 2.768352 4.285515 141 V 2.800237 4.289860 142 V 2.944026 5.217776 143 V 2.998127 5.257632 144 V 3.031255 4.966952 145 V 3.033512 4.946345 146 V 3.150049 5.539000 147 V 3.194204 5.054420 148 V 3.202219 5.058112 149 V 3.219722 5.088106 150 V 3.223451 5.112114 151 V 3.232683 5.216196 152 V 3.298944 5.172261 153 V 3.310927 5.146285 154 V 3.904792 10.327487 155 V 3.973224 10.477880 156 V 4.097305 10.384609 157 V 4.306927 10.109503 158 V 4.322860 10.125458 159 V 4.335520 10.131178 160 V 4.544544 10.579226 Total kinetic energy from orbitals= 3.033942301569D+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: NMe3CH2CN Energy 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 N 1 S Cor( 1S) 1.99950 -14.50012 2 N 1 S Val( 2S) 1.25952 -0.83729 3 N 1 S Ryd( 3S) 0.00071 1.53824 4 N 1 S Ryd( 4S) 0.00001 3.83143 5 N 1 px Val( 2p) 1.32830 -0.51447 6 N 1 px Ryd( 3p) 0.00033 0.76753 7 N 1 py Val( 2p) 1.33982 -0.51464 8 N 1 py Ryd( 3p) 0.00044 0.79826 9 N 1 pz Val( 2p) 1.35550 -0.51536 10 N 1 pz Ryd( 3p) 0.00039 0.82630 11 N 1 dxy Ryd( 3d) 0.00110 2.10133 12 N 1 dxz Ryd( 3d) 0.00070 1.70619 13 N 1 dyz Ryd( 3d) 0.00101 2.11360 14 N 1 dx2y2 Ryd( 3d) 0.00070 1.80864 15 N 1 dz2 Ryd( 3d) 0.00103 2.01857 16 C 2 S Cor( 1S) 1.99946 -10.30175 17 C 2 S Val( 2S) 1.11896 -0.48846 18 C 2 S Ryd( 3S) 0.00134 1.10040 19 C 2 S Ryd( 4S) 0.00001 4.12381 20 C 2 px Val( 2p) 1.29633 -0.31276 21 C 2 px Ryd( 3p) 0.00298 0.51965 22 C 2 py Val( 2p) 1.12072 -0.29932 23 C 2 py Ryd( 3p) 0.00328 0.48127 24 C 2 pz Val( 2p) 0.93839 -0.28515 25 C 2 pz Ryd( 3p) 0.00334 0.43145 26 C 2 dxy Ryd( 3d) 0.00088 2.32161 27 C 2 dxz Ryd( 3d) 0.00017 1.84513 28 C 2 dyz Ryd( 3d) 0.00135 2.18417 29 C 2 dx2y2 Ryd( 3d) 0.00046 1.97360 30 C 2 dz2 Ryd( 3d) 0.00085 2.14292 31 H 3 S Val( 1S) 0.72951 -0.10256 32 H 3 S Ryd( 2S) 0.00050 0.46721 33 H 3 px Ryd( 2p) 0.00006 2.16572 34 H 3 py Ryd( 2p) 0.00012 2.34315 35 H 3 pz Ryd( 2p) 0.00033 2.56855 36 H 4 S Val( 1S) 0.71681 -0.09016 37 H 4 S Ryd( 2S) 0.00062 0.50401 38 H 4 px Ryd( 2p) 0.00030 2.66966 39 H 4 py Ryd( 2p) 0.00016 2.32624 40 H 4 pz Ryd( 2p) 0.00005 2.11670 41 H 5 S Val( 1S) 0.72528 -0.09952 42 H 5 S Ryd( 2S) 0.00048 0.46686 43 H 5 px Ryd( 2p) 0.00022 2.54500 44 H 5 py Ryd( 2p) 0.00022 2.42839 45 H 5 pz Ryd( 2p) 0.00005 2.10635 46 C 6 S Cor( 1S) 1.99946 -10.30175 47 C 6 S Val( 2S) 1.11896 -0.48845 48 C 6 S Ryd( 3S) 0.00134 1.10038 49 C 6 S Ryd( 4S) 0.00001 4.12381 50 C 6 px Val( 2p) 1.29633 -0.31276 51 C 6 px Ryd( 3p) 0.00298 0.51965 52 C 6 py Val( 2p) 1.12043 -0.29930 53 C 6 py Ryd( 3p) 0.00328 0.48121 54 C 6 pz Val( 2p) 0.93868 -0.28517 55 C 6 pz Ryd( 3p) 0.00334 0.43152 56 C 6 dxy Ryd( 3d) 0.00088 2.32155 57 C 6 dxz Ryd( 3d) 0.00017 1.84517 58 C 6 dyz Ryd( 3d) 0.00135 2.18406 59 C 6 dx2y2 Ryd( 3d) 0.00046 1.97359 60 C 6 dz2 Ryd( 3d) 0.00085 2.14308 61 H 7 S Val( 1S) 0.71681 -0.09015 62 H 7 S Ryd( 2S) 0.00062 0.50404 63 H 7 px Ryd( 2p) 0.00030 2.66976 64 H 7 py Ryd( 2p) 0.00016 2.32613 65 H 7 pz Ryd( 2p) 0.00005 2.11675 66 H 8 S Val( 1S) 0.72951 -0.10256 67 H 8 S Ryd( 2S) 0.00050 0.46721 68 H 8 px Ryd( 2p) 0.00006 2.16573 69 H 8 py Ryd( 2p) 0.00012 2.34275 70 H 8 pz Ryd( 2p) 0.00033 2.56895 71 H 9 S Val( 1S) 0.72528 -0.09952 72 H 9 S Ryd( 2S) 0.00048 0.46686 73 H 9 px Ryd( 2p) 0.00022 2.54493 74 H 9 py Ryd( 2p) 0.00022 2.42844 75 H 9 pz Ryd( 2p) 0.00005 2.10638 76 C 10 S Cor( 1S) 1.99915 -10.34205 77 C 10 S Val( 2S) 1.05524 -0.47723 78 C 10 S Ryd( 3S) 0.00201 1.23113 79 C 10 S Ryd( 4S) 0.00004 4.18106 80 C 10 px Val( 2p) 0.92138 -0.31016 81 C 10 px Ryd( 3p) 0.00333 0.47122 82 C 10 py Val( 2p) 1.04678 -0.32370 83 C 10 py Ryd( 3p) 0.00184 0.45367 84 C 10 pz Val( 2p) 1.31922 -0.34819 85 C 10 pz Ryd( 3p) 0.00431 0.69610 86 C 10 dxy Ryd( 3d) 0.00140 2.07492 87 C 10 dxz Ryd( 3d) 0.00037 1.82423 88 C 10 dyz Ryd( 3d) 0.00100 2.29073 89 C 10 dx2y2 Ryd( 3d) 0.00065 1.95702 90 C 10 dz2 Ryd( 3d) 0.00095 2.10093 91 H 11 S Val( 1S) 0.68972 -0.10786 92 H 11 S Ryd( 2S) 0.00092 0.44778 93 H 11 px Ryd( 2p) 0.00006 2.16039 94 H 11 py Ryd( 2p) 0.00019 2.37918 95 H 11 pz Ryd( 2p) 0.00027 2.59108 96 H 12 S Val( 1S) 0.68972 -0.10786 97 H 12 S Ryd( 2S) 0.00091 0.44780 98 H 12 px Ryd( 2p) 0.00006 2.16043 99 H 12 py Ryd( 2p) 0.00019 2.37922 100 H 12 pz Ryd( 2p) 0.00027 2.59104 101 C 13 S Cor( 1S) 1.99940 -10.27353 102 C 13 S Val( 2S) 0.83804 -0.32312 103 C 13 S Ryd( 3S) 0.00738 0.93431 104 C 13 S Ryd( 4S) 0.00029 3.48944 105 C 13 px Val( 2p) 0.99191 -0.15438 106 C 13 px Ryd( 3p) 0.01578 0.56760 107 C 13 py Val( 2p) 0.97787 -0.24499 108 C 13 py Ryd( 3p) 0.00534 0.53276 109 C 13 pz Val( 2p) 0.95090 -0.27664 110 C 13 pz Ryd( 3p) 0.00233 0.46878 111 C 13 dxy Ryd( 3d) 0.00047 2.51501 112 C 13 dxz Ryd( 3d) 0.00055 2.09249 113 C 13 dyz Ryd( 3d) 0.00028 1.73462 114 C 13 dx2y2 Ryd( 3d) 0.00058 2.37292 115 C 13 dz2 Ryd( 3d) 0.00019 1.95616 116 N 14 S Cor( 1S) 1.99966 -14.24950 117 N 14 S Val( 2S) 1.59681 -0.75082 118 N 14 S Ryd( 3S) 0.00415 1.73392 119 N 14 S Ryd( 4S) 0.00000 3.91901 120 N 14 px Val( 2p) 1.39903 -0.33177 121 N 14 px Ryd( 3p) 0.00154 0.64313 122 N 14 py Val( 2p) 1.11084 -0.31116 123 N 14 py Ryd( 3p) 0.00093 0.64928 124 N 14 pz Val( 2p) 1.05917 -0.30481 125 N 14 pz Ryd( 3p) 0.00023 0.65135 126 N 14 dxy Ryd( 3d) 0.00411 2.03436 127 N 14 dxz Ryd( 3d) 0.00350 1.69260 128 N 14 dyz Ryd( 3d) 0.00082 1.61292 129 N 14 dx2y2 Ryd( 3d) 0.00407 1.86789 130 N 14 dz2 Ryd( 3d) 0.00137 1.78352 131 C 15 S Cor( 1S) 1.99946 -10.30720 132 C 15 S Val( 2S) 1.11684 -0.49284 133 C 15 S Ryd( 3S) 0.00127 1.11982 134 C 15 S Ryd( 4S) 0.00001 4.12128 135 C 15 px Val( 2p) 0.90263 -0.28770 136 C 15 px Ryd( 3p) 0.00338 0.42953 137 C 15 py Val( 2p) 1.16305 -0.30779 138 C 15 py Ryd( 3p) 0.00327 0.48282 139 C 15 pz Val( 2p) 1.28864 -0.31675 140 C 15 pz Ryd( 3p) 0.00302 0.51321 141 C 15 dxy Ryd( 3d) 0.00123 2.19103 142 C 15 dxz Ryd( 3d) 0.00017 1.85126 143 C 15 dyz Ryd( 3d) 0.00094 2.31910 144 C 15 dx2y2 Ryd( 3d) 0.00047 1.93862 145 C 15 dz2 Ryd( 3d) 0.00092 2.16078 146 H 16 S Val( 1S) 0.72824 -0.10602 147 H 16 S Ryd( 2S) 0.00051 0.46551 148 H 16 px Ryd( 2p) 0.00006 2.10105 149 H 16 py Ryd( 2p) 0.00018 2.36532 150 H 16 pz Ryd( 2p) 0.00026 2.59792 151 H 17 S Val( 1S) 0.72824 -0.10602 152 H 17 S Ryd( 2S) 0.00051 0.46551 153 H 17 px Ryd( 2p) 0.00006 2.10102 154 H 17 py Ryd( 2p) 0.00018 2.36582 155 H 17 pz Ryd( 2p) 0.00026 2.59742 156 H 18 S Val( 1S) 0.72218 -0.10115 157 H 18 S Ryd( 2S) 0.00046 0.46223 158 H 18 px Ryd( 2p) 0.00029 2.50032 159 H 18 py Ryd( 2p) 0.00015 2.41889 160 H 18 pz Ryd( 2p) 0.00006 2.15936 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.28904 1.99950 5.28314 0.00641 7.28904 C 2 -0.48853 1.99946 4.47440 0.01468 6.48853 H 3 0.26948 0.00000 0.72951 0.00101 0.73052 H 4 0.28206 0.00000 0.71681 0.00113 0.71794 H 5 0.27375 0.00000 0.72528 0.00098 0.72625 C 6 -0.48853 1.99946 4.47440 0.01468 6.48853 H 7 0.28206 0.00000 0.71681 0.00113 0.71794 H 8 0.26949 0.00000 0.72951 0.00101 0.73051 H 9 0.27375 0.00000 0.72528 0.00098 0.72625 C 10 -0.35767 1.99915 4.34262 0.01589 6.35767 H 11 0.30885 0.00000 0.68972 0.00143 0.69115 H 12 0.30885 0.00000 0.68972 0.00143 0.69115 C 13 0.20870 1.99940 3.75872 0.03319 5.79130 N 14 -0.18624 1.99966 5.16585 0.02074 7.18624 C 15 -0.48530 1.99946 4.47115 0.01468 6.48530 H 16 0.27074 0.00000 0.72824 0.00101 0.72926 H 17 0.27074 0.00000 0.72824 0.00101 0.72926 H 18 0.27686 0.00000 0.72218 0.00096 0.72314 ======================================================================= * Total * 1.00000 13.99608 39.87159 0.13233 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87159 ( 99.6790% of 40) Natural Minimal Basis 53.86767 ( 99.7549% of 54) Natural Rydberg Basis 0.13233 ( 0.2451% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.26)2p( 4.02) C 2 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.72) H 5 1S( 0.73) C 6 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 7 1S( 0.72) H 8 1S( 0.73) H 9 1S( 0.73) C 10 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 11 1S( 0.69) H 12 1S( 0.69) C 13 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 14 [core]2S( 1.60)2p( 3.57)3d( 0.01) C 15 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 16 1S( 0.73) H 17 1S( 0.73) H 18 1S( 0.72) 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. (1.98447) BD ( 1) N 1 - C 2 ( 66.88%) 0.8178* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.0509 -0.0011 0.4935 0.0009 -0.7071 0.0008 -0.0011 0.0019 0.0140 0.0045 -0.0092 ( 33.12%) 0.5755* C 2 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.0436 -0.0037 -0.5138 -0.0215 0.7270 0.0328 -0.0018 0.0029 0.0336 0.0117 -0.0204 2. (1.98447) BD ( 1) N 1 - C 6 ( 66.88%) 0.8178* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.0511 -0.0011 0.4939 0.0009 0.7068 -0.0008 -0.0011 -0.0019 -0.0140 0.0045 -0.0092 ( 33.12%) 0.5755* C 6 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.0437 -0.0037 -0.5143 -0.0215 -0.7267 -0.0328 -0.0018 -0.0029 -0.0336 0.0117 -0.0204 3. (1.97747) BD ( 1) N 1 - C 10 ( 64.52%) 0.8033* N 1 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 -0.4907 0.0010 -0.0003 0.6601 -0.0021 -0.5684 -0.0038 0.0001 0.0000 0.0166 0.0000 0.0000 -0.0024 0.0097 ( 35.48%) 0.5956* C 10 s( 20.82%)p 3.80( 79.04%)d 0.01( 0.14%) 0.0000 -0.4558 0.0205 0.0000 -0.6428 -0.0249 0.6135 0.0174 -0.0001 0.0000 0.0320 0.0000 0.0000 0.0011 0.0197 4. (1.98350) BD ( 1) N 1 - C 15 ( 66.64%) 0.8163* N 1 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5022 0.0001 0.0000 0.7474 0.0013 0.4347 -0.0041 -0.0002 0.0000 0.0136 0.0000 0.0000 0.0068 -0.0094 ( 33.36%) 0.5776* C 15 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.7720 -0.0313 -0.4418 -0.0219 0.0002 0.0000 0.0302 0.0000 0.0000 0.0178 -0.0207 5. (1.99102) BD ( 1) C 2 - H 3 ( 63.48%) 0.7968* C 2 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.0567 -0.0020 0.5152 -0.0250 0.6828 0.0117 0.0019 0.0023 0.0200 -0.0090 0.0065 ( 36.52%) 0.6043* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0012 -0.0096 -0.0211 6. (1.98996) BD ( 1) C 2 - H 4 ( 64.14%) 0.8009* C 2 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.7481 -0.0135 0.4120 0.0088 0.0176 -0.0227 -0.0149 -0.0039 -0.0022 -0.0121 0.0110 ( 35.86%) 0.5988* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0192 -0.0130 0.0033 7. (1.98976) BD ( 1) C 2 - H 5 ( 63.66%) 0.7979* C 2 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 0.6590 -0.0134 -0.5463 -0.0062 -0.0303 0.0220 -0.0184 -0.0040 0.0033 0.0058 -0.0110 ( 36.34%) 0.6028* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0160 0.0164 -0.0032 8. (1.98996) BD ( 1) C 6 - H 7 ( 64.14%) 0.8009* C 6 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.7481 -0.0135 0.4119 0.0088 -0.0179 0.0227 -0.0149 0.0039 0.0022 -0.0121 0.0110 ( 35.86%) 0.5988* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0192 -0.0130 -0.0033 9. (1.99102) BD ( 1) C 6 - H 8 ( 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 0.0568 -0.0020 0.5148 -0.0250 -0.6831 -0.0117 0.0019 -0.0023 -0.0200 -0.0089 0.0065 ( 36.52%) 0.6043* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0012 -0.0096 0.0211 10. (1.98976) BD ( 1) C 6 - H 9 ( 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 0.6589 -0.0134 -0.5463 -0.0062 0.0306 -0.0220 -0.0184 0.0040 -0.0033 0.0058 -0.0110 ( 36.34%) 0.6028* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0160 0.0164 0.0032 11. (1.97039) BD ( 1) C 10 - H 11 ( 65.40%) 0.8087* C 10 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.0962 -0.0139 0.4786 0.0127 -0.7067 0.0193 0.0025 -0.0019 -0.0161 -0.0037 0.0132 ( 34.60%) 0.5882* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0007 -0.0152 0.0180 12. (1.97038) BD ( 1) C 10 - H 12 ( 65.40%) 0.8087* C 10 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.0962 -0.0139 0.4787 0.0127 0.7066 -0.0193 0.0025 0.0019 0.0161 -0.0037 0.0132 ( 34.60%) 0.5882* H 12 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0007 -0.0153 -0.0180 13. (1.98885) BD ( 1) C 10 - C 13 ( 51.35%) 0.7166* C 10 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5196 0.0093 -0.0016 0.7524 0.0109 0.4036 -0.0128 0.0000 0.0000 -0.0205 0.0000 0.0000 -0.0105 0.0126 ( 48.65%) 0.6975* C 13 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 0.0000 0.0000 -0.0114 0.0000 0.0000 -0.0124 0.0105 14. (1.99595) BD ( 1) C 13 - N 14 ( 42.68%) 0.6533* C 13 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 0.0001 0.0000 0.0114 0.0000 0.0000 0.0068 -0.0084 ( 57.32%) 0.7571* N 14 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 -0.0001 0.0000 0.0412 0.0000 0.0000 0.0315 -0.0303 15. (1.98640) BD ( 2) C 13 - N 14 ( 47.13%) 0.6865* C 13 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.9996 -0.0159 0.0000 -0.0193 -0.0134 0.0000 0.0000 ( 52.87%) 0.7271* N 14 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.9979 0.0143 0.0000 0.0574 0.0278 0.0000 0.0000 16. (1.96827) BD ( 3) C 13 - N 14 ( 49.36%) 0.7026* C 13 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0256 -0.0157 -0.0026 -0.4601 0.0087 0.8869 -0.0209 -0.0001 0.0000 -0.0102 0.0000 0.0000 0.0174 0.0011 ( 50.64%) 0.7116* N 14 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 -0.0001 0.0000 0.0386 0.0000 0.0000 -0.0506 0.0003 17. (1.99104) BD ( 1) C 15 - H 16 ( 63.55%) 0.7972* C 15 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.0232 0.0248 0.4833 0.0045 -0.7070 0.0116 -0.0018 0.0021 -0.0177 -0.0057 0.0133 ( 36.45%) 0.6037* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0141 0.0177 18. (1.99104) BD ( 1) C 15 - H 17 ( 63.55%) 0.7972* C 15 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.0233 0.0248 0.4839 0.0045 0.7066 -0.0116 -0.0018 -0.0020 0.0177 -0.0057 0.0133 ( 36.45%) 0.6037* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0141 -0.0177 19. (1.98974) BD ( 1) C 15 - H 18 ( 63.82%) 0.7988* C 15 s( 26.50%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 0.6315 0.0112 -0.5787 0.0241 0.0002 0.0000 -0.0196 0.0000 0.0000 -0.0024 -0.0110 ( 36.18%) 0.6015* H 18 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0197 0.0122 0.0000 20. (1.99950) CR ( 1) N 1 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 21. (1.99945) CR ( 1) C 2 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 6 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 23. (1.99915) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99940) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99965) CR ( 1) N 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0004 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99946) CR ( 1) C 15 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 27. (1.96784) LP ( 1) N 14 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 0.0001 0.0000 -0.0181 0.0000 0.0000 -0.0133 0.0125 28. (0.00075) RY*( 1) N 1 s( 72.02%)p 0.10( 6.88%)d 0.29( 21.09%) 0.0000 0.0011 0.8487 -0.0029 -0.0045 0.2231 0.0009 0.1381 0.0000 -0.0001 0.2731 -0.0002 -0.0003 -0.3463 -0.1280 29. (0.00075) RY*( 2) N 1 s( 0.00%)p 1.00( 23.81%)d 3.20( 76.19%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0070 0.4879 -0.0003 -0.7607 0.4281 0.0001 0.0001 30. (0.00068) RY*( 3) N 1 s( 14.53%)p 0.02( 0.24%)d 5.87( 85.23%) 0.0000 0.0008 0.3805 0.0224 -0.0008 -0.0352 0.0074 -0.0338 0.0000 0.0000 -0.0477 0.0005 0.0006 0.5996 0.7003 31. (0.00065) RY*( 4) N 1 s( 0.00%)p 1.00( 10.05%)d 8.95( 89.95%) 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0163 0.3166 0.0000 0.6113 0.7252 0.0000 -0.0012 32. (0.00061) RY*( 5) N 1 s( 5.11%)p 7.65( 39.10%)d10.91( 55.79%) 0.0000 0.0008 0.2232 -0.0363 -0.0101 -0.3901 -0.0127 -0.4884 0.0000 -0.0002 0.2047 -0.0004 -0.0008 0.4651 -0.5474 33. (0.00057) RY*( 6) N 1 s( 6.32%)p 0.42( 2.66%)d14.41( 91.02%) 0.0000 0.0000 0.2505 0.0210 0.0184 0.1034 -0.0114 0.1241 0.0000 0.0000 -0.8945 0.0000 -0.0005 0.1359 -0.3027 34. (0.00040) RY*( 7) N 1 s( 1.66%)p32.24( 53.54%)d26.98( 44.80%) 0.0000 0.0004 0.1156 -0.0570 0.0046 -0.3065 0.0101 -0.6643 0.0000 0.0000 -0.2823 0.0003 0.0001 -0.5182 0.3159 35. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 66.19%)d 0.51( 33.81%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0092 0.8135 0.0002 0.2184 -0.5389 0.0000 0.0003 36. (0.00021) RY*( 9) N 1 s( 0.92%)p99.99( 97.22%)d 2.03( 1.86%) 0.0000 0.0031 0.0953 0.0095 0.0035 -0.8316 0.0015 0.5297 0.0000 0.0000 -0.0283 0.0000 -0.0001 -0.1277 0.0390 37. (0.00001) RY*(10) N 1 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 38. (0.00309) RY*( 1) C 2 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0018 -0.0029 -0.1143 -0.0159 -0.7869 -0.0128 -0.5271 -0.0281 0.0285 0.1292 0.0625 0.2579 39. (0.00283) RY*( 2) C 2 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.96%) 0.0000 -0.0015 0.0071 -0.0035 0.0226 0.9457 -0.0032 -0.1205 0.0005 -0.0301 0.2312 -0.1822 0.0195 0.0495 0.0127 40. (0.00149) RY*( 3) C 2 s( 59.57%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 0.0031 -0.0223 0.0268 -0.3305 -0.0378 0.5258 -0.0181 0.0042 -0.1136 -0.0344 0.0391 41. (0.00029) RY*( 4) C 2 s( 37.65%)p 1.56( 58.68%)d 0.10( 3.67%) 0.0000 0.0167 0.5870 0.1776 -0.0013 0.0361 -0.0200 0.4341 0.0291 -0.6291 0.0071 0.0020 -0.1510 -0.0760 0.0900 42. (0.00002) RY*( 5) C 2 s( 0.72%)p 7.88( 5.70%)d99.99( 93.58%) 43. (0.00002) RY*( 6) C 2 s( 0.14%)p22.49( 3.18%)d99.99( 96.68%) 44. (0.00002) RY*( 7) C 2 s( 3.54%)p 0.69( 2.44%)d26.56( 94.02%) 45. (0.00001) RY*( 8) C 2 s( 1.07%)p 0.73( 0.78%)d91.85( 98.16%) 46. (0.00002) RY*( 9) C 2 s( 3.66%)p 1.72( 6.29%)d24.59( 90.05%) 47. (0.00000) RY*(10) C 2 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.08%) 48. (0.00050) RY*( 1) H 3 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0014 0.0108 0.0408 49. (0.00006) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 50. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 51. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 52. (0.00062) RY*( 1) H 4 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0124 -0.0358 0.0169 53. (0.00006) RY*( 2) H 4 s( 0.12%)p99.99( 99.88%) 54. (0.00005) RY*( 3) H 4 s( 0.02%)p99.99( 99.98%) 55. (0.00001) RY*( 4) H 4 s( 0.09%)p99.99( 99.91%) 56. (0.00048) RY*( 1) H 5 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0275 -0.0326 0.0119 57. (0.00005) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 58. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 59. (0.00000) RY*( 4) H 5 s( 0.25%)p99.99( 99.75%) 60. (0.00309) RY*( 1) C 6 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0018 -0.0029 -0.1148 -0.0159 -0.7865 0.0128 0.5276 -0.0282 -0.0285 -0.1289 0.0625 0.2581 61. (0.00283) RY*( 2) C 6 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.96%) 0.0000 -0.0015 0.0070 -0.0035 0.0226 0.9456 -0.0032 -0.1209 -0.0005 0.0305 0.2313 0.1821 -0.0196 0.0495 0.0128 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 0.0031 -0.0222 0.0268 -0.3309 0.0378 -0.5256 -0.0180 -0.0041 0.1137 -0.0345 0.0390 63. (0.00029) RY*( 4) C 6 s( 37.65%)p 1.56( 58.68%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1776 -0.0013 0.0361 -0.0200 0.4345 -0.0291 0.6289 0.0071 -0.0019 0.1511 -0.0761 0.0899 64. (0.00002) RY*( 5) C 6 s( 0.73%)p 7.86( 5.70%)d99.99( 93.57%) 65. (0.00002) RY*( 6) C 6 s( 0.14%)p22.52( 3.17%)d99.99( 96.68%) 66. (0.00002) RY*( 7) C 6 s( 3.54%)p 0.69( 2.43%)d26.56( 94.03%) 67. (0.00001) RY*( 8) C 6 s( 1.07%)p 0.72( 0.78%)d91.45( 98.15%) 68. (0.00002) RY*( 9) C 6 s( 3.66%)p 1.72( 6.29%)d24.59( 90.04%) 69. (0.00000) RY*(10) C 6 s( 93.54%)p 0.03( 2.37%)d 0.04( 4.09%) 70. (0.00062) RY*( 1) H 7 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0124 -0.0358 -0.0169 71. (0.00006) RY*( 2) H 7 s( 0.12%)p99.99( 99.88%) 72. (0.00005) RY*( 3) H 7 s( 0.02%)p99.99( 99.98%) 73. (0.00001) RY*( 4) H 7 s( 0.09%)p99.99( 99.91%) 74. (0.00050) RY*( 1) H 8 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0014 0.0108 -0.0408 75. (0.00006) 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. (0.00048) RY*( 1) H 9 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0275 -0.0326 -0.0119 79. (0.00005) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 80. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 81. (0.00000) RY*( 4) H 9 s( 0.25%)p99.99( 99.75%) 82. (0.00384) RY*( 1) C 10 s( 0.00%)p 1.00( 91.02%)d 0.10( 8.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0324 0.9535 0.0000 0.0852 -0.2872 0.0000 0.0001 83. (0.00324) RY*( 2) C 10 s( 0.73%)p99.99( 88.44%)d14.88( 10.84%) 0.0000 -0.0011 0.0801 0.0292 0.0072 -0.8387 -0.0190 -0.4250 0.0000 0.0001 -0.0170 0.0000 0.0000 -0.3189 0.0797 84. (0.00182) RY*( 3) C 10 s( 87.80%)p 0.12( 10.34%)d 0.02( 1.86%) 0.0000 0.0025 0.9370 0.0109 0.0140 -0.0435 -0.0290 0.3169 0.0000 0.0000 0.0974 0.0000 0.0001 -0.0854 -0.0426 85. (0.00064) RY*( 4) C 10 s( 1.70%)p30.63( 52.02%)d27.26( 46.28%) 0.0000 0.0128 0.1263 -0.0294 -0.0066 0.4666 0.0027 -0.5499 0.0000 0.0000 0.4799 0.0001 0.0001 -0.4442 0.1877 86. (0.00037) RY*( 5) C 10 s( 8.26%)p 4.67( 38.58%)d 6.43( 53.16%) 0.0000 0.0090 0.2872 -0.0053 -0.0355 0.2236 0.0261 -0.5778 0.0000 0.0001 -0.6576 0.0000 0.0000 0.2335 -0.2113 87. (0.00038) RY*( 6) C 10 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 -0.0100 0.0261 -0.0001 0.9318 0.3619 0.0000 0.0000 88. (0.00004) RY*( 7) C 10 s( 0.67%)p15.46( 10.30%)d99.99( 89.03%) 89. (0.00003) RY*( 8) C 10 s( 97.34%)p 0.00( 0.17%)d 0.03( 2.48%) 90. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 8.95%)d10.17( 91.05%) 91. (0.00001) RY*(10) C 10 s( 3.47%)p 0.13( 0.44%)d27.73( 96.10%) 92. (0.00094) RY*( 1) H 11 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 -0.1216 -0.0234 -0.0700 93. (0.00005) RY*( 2) H 11 s( 1.36%)p72.68( 98.64%) 94. (0.00005) RY*( 3) H 11 s( 0.43%)p99.99( 99.57%) 95. (0.00001) RY*( 4) H 11 s( 0.29%)p99.99( 99.71%) 96. (0.00094) RY*( 1) H 12 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 -0.1217 -0.0234 0.0700 97. (0.00005) RY*( 2) H 12 s( 1.36%)p72.66( 98.64%) 98. (0.00005) RY*( 3) H 12 s( 0.43%)p99.99( 99.57%) 99. (0.00001) RY*( 4) H 12 s( 0.29%)p99.99( 99.71%) 100. (0.01850) RY*( 1) C 13 s( 17.98%)p 4.53( 81.40%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 -0.0589 0.7990 -0.0231 0.4142 0.0000 -0.0002 0.0486 0.0000 0.0000 0.0482 -0.0399 101. (0.00266) RY*( 2) C 13 s( 0.00%)p 1.00( 85.44%)d 0.17( 14.56%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0236 0.9240 0.0000 0.3170 0.2125 0.0000 0.0000 102. (0.00211) RY*( 3) C 13 s( 15.14%)p 5.25( 79.46%)d 0.36( 5.40%) 0.0000 -0.0184 0.3817 0.0735 -0.0336 -0.5541 0.0170 0.6972 0.0000 0.0000 0.1679 0.0000 0.0000 -0.1602 0.0127 103. (0.00086) RY*( 4) C 13 s( 67.54%)p 0.32( 21.73%)d 0.16( 10.73%) 0.0000 -0.0087 0.7569 0.3202 -0.0281 -0.1324 -0.0161 -0.4458 0.0000 0.0000 -0.2554 0.0000 0.0000 0.2050 -0.0027 104. (0.00009) RY*( 5) C 13 s( 66.86%)p 0.06( 4.04%)d 0.44( 29.10%) 105. (0.00003) RY*( 6) C 13 s( 0.00%)p 1.00( 7.01%)d13.26( 92.99%) 106. (0.00002) RY*( 7) C 13 s( 23.25%)p 0.28( 6.57%)d 3.02( 70.17%) 107. (0.00001) RY*( 8) C 13 s( 8.94%)p 0.68( 6.11%)d 9.50( 84.95%) 108. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 7.60%)d12.16( 92.40%) 109. (0.00000) RY*(10) C 13 s( 0.22%)p 3.86( 0.86%)d99.99( 98.91%) 110. (0.00222) RY*( 1) N 14 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 -0.3586 0.0000 0.0003 -0.0352 0.0000 0.0000 -0.0771 0.0411 111. (0.00016) RY*( 2) N 14 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 0.1506 0.0000 0.0000 0.3233 -0.0001 -0.0001 0.1526 -0.2107 112. (0.00002) RY*( 3) N 14 s( 6.62%)p12.57( 83.24%)d 1.53( 10.14%) 113. (0.00000) RY*( 4) N 14 s( 96.04%)p 0.04( 3.87%)d 0.00( 0.09%) 114. (0.00001) RY*( 5) N 14 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 115. (0.00000) RY*( 6) N 14 s( 2.82%)p 4.21( 11.88%)d30.22( 85.30%) 116. (0.00000) RY*( 7) N 14 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 117. (0.00000) RY*( 8) N 14 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 118. (0.00000) RY*( 9) N 14 s( 0.41%)p21.81( 8.96%)d99.99( 90.63%) 119. (0.00000) RY*(10) N 14 s( 0.77%)p 5.64( 4.33%)d99.99( 94.91%) 120. (0.00310) RY*( 1) C 15 s( 0.00%)p 1.00( 91.11%)d 0.10( 8.89%) 0.0000 0.0025 0.0056 -0.0008 -0.0135 -0.4835 0.0191 0.8227 0.0000 -0.0003 -0.1830 0.0001 0.0001 0.2239 -0.0727 121. (0.00304) RY*( 2) C 15 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0207 0.9503 -0.0001 -0.2143 -0.2249 0.0001 0.0001 122. (0.00137) RY*( 3) C 15 s( 61.05%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0070 0.7813 0.0068 -0.0375 0.5284 -0.0232 0.2993 0.0000 -0.0002 0.0892 -0.0001 0.0000 0.0691 -0.0780 123. (0.00027) RY*( 4) C 15 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 -0.4046 0.0000 0.0002 0.1089 -0.0001 0.0000 0.1014 -0.0880 124. (0.00002) RY*( 5) C 15 s( 2.93%)p 1.24( 3.64%)d31.91( 93.43%) 125. (0.00001) RY*( 6) C 15 s( 0.00%)p 1.00( 4.84%)d19.66( 95.16%) 126. (0.00001) RY*( 7) C 15 s( 0.00%)p 1.00( 4.87%)d19.52( 95.13%) 127. (0.00002) RY*( 8) C 15 s( 1.51%)p 3.35( 5.07%)d61.71( 93.41%) 128. (0.00001) RY*( 9) C 15 s( 2.14%)p 0.28( 0.59%)d45.44( 97.27%) 129. (0.00000) RY*(10) C 15 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 130. (0.00051) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0238 0.0183 -0.0341 131. (0.00005) RY*( 2) H 16 s( 0.01%)p99.99( 99.99%) 132. (0.00005) RY*( 3) H 16 s( 0.01%)p 1.00( 99.99%) 133. (0.00000) RY*( 4) H 16 s( 0.24%)p99.99( 99.76%) 134. (0.00051) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0239 0.0183 0.0341 135. (0.00005) RY*( 2) H 17 s( 0.01%)p99.99( 99.99%) 136. (0.00005) RY*( 3) H 17 s( 0.01%)p 1.00( 99.99%) 137. (0.00000) RY*( 4) H 17 s( 0.24%)p99.99( 99.76%) 138. (0.00046) RY*( 1) H 18 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0362 -0.0229 0.0000 139. (0.00005) RY*( 2) H 18 s( 0.00%)p 1.00(100.00%) 140. (0.00006) RY*( 3) H 18 s( 0.00%)p 1.00(100.00%) 141. (0.00000) RY*( 4) H 18 s( 0.23%)p99.99( 99.77%) 142. (0.01787) BD*( 1) N 1 - C 2 ( 33.12%) 0.5755* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.0509 0.0011 -0.4935 -0.0009 0.7071 -0.0008 0.0011 -0.0019 -0.0140 -0.0045 0.0092 ( 66.88%) -0.8178* C 2 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 0.0436 0.0037 0.5138 0.0215 -0.7270 -0.0328 0.0018 -0.0029 -0.0336 -0.0117 0.0204 143. (0.01787) BD*( 1) N 1 - C 6 ( 33.12%) 0.5755* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.0511 0.0011 -0.4939 -0.0009 -0.7068 0.0008 0.0011 0.0019 0.0140 -0.0045 0.0092 ( 66.88%) -0.8178* C 6 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 0.0437 0.0037 0.5143 0.0215 0.7267 0.0328 0.0018 0.0029 0.0336 -0.0117 0.0204 144. (0.04331) BD*( 1) N 1 - C 10 ( 35.48%) 0.5956* N 1 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 0.4907 -0.0010 0.0003 -0.6601 0.0021 0.5684 0.0038 -0.0001 0.0000 -0.0166 0.0000 0.0000 0.0024 -0.0097 ( 64.52%) -0.8033* C 10 s( 20.82%)p 3.80( 79.04%)d 0.01( 0.14%) 0.0000 0.4558 -0.0205 0.0000 0.6428 0.0249 -0.6135 -0.0174 0.0001 0.0000 -0.0320 0.0000 0.0000 -0.0011 -0.0197 145. (0.01630) BD*( 1) N 1 - C 15 ( 33.36%) 0.5776* N 1 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 -0.0001 0.0000 -0.7474 -0.0013 -0.4347 0.0041 0.0002 0.0000 -0.0136 0.0000 0.0000 -0.0068 0.0094 ( 66.64%) -0.8163* C 15 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 0.7720 0.0313 0.4418 0.0219 -0.0002 0.0000 -0.0302 0.0000 0.0000 -0.0178 0.0207 146. (0.00443) BD*( 1) C 2 - H 3 ( 36.52%) 0.6043* C 2 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.0567 0.0020 -0.5152 0.0250 -0.6828 -0.0117 -0.0019 -0.0023 -0.0200 0.0090 -0.0065 ( 63.48%) -0.7968* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0012 0.0096 0.0211 147. (0.00555) BD*( 1) C 2 - H 4 ( 35.86%) 0.5988* C 2 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.7481 0.0135 -0.4120 -0.0088 -0.0176 0.0227 0.0149 0.0039 0.0022 0.0121 -0.0110 ( 64.14%) -0.8009* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0192 0.0130 -0.0033 148. (0.00412) BD*( 1) C 2 - H 5 ( 36.34%) 0.6028* C 2 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 -0.6590 0.0134 0.5463 0.0062 0.0303 -0.0220 0.0184 0.0040 -0.0033 -0.0058 0.0110 ( 63.66%) -0.7979* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0160 -0.0164 0.0032 149. (0.00556) BD*( 1) C 6 - H 7 ( 35.86%) 0.5988* C 6 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.7481 0.0135 -0.4119 -0.0088 0.0179 -0.0227 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 0.0033 150. (0.00443) BD*( 1) C 6 - H 8 ( 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 -0.0568 0.0020 -0.5148 0.0250 0.6831 0.0117 -0.0019 0.0023 0.0200 0.0089 -0.0065 ( 63.48%) -0.7968* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0012 0.0096 -0.0211 151. (0.00412) BD*( 1) C 6 - H 9 ( 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 -0.6589 0.0134 0.5463 0.0062 -0.0306 0.0220 0.0184 -0.0040 0.0033 -0.0058 0.0110 ( 63.66%) -0.7979* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0160 -0.0164 -0.0032 152. (0.01270) BD*( 1) C 10 - H 11 ( 34.60%) 0.5882* C 10 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.0962 0.0139 -0.4786 -0.0127 0.7067 -0.0193 -0.0025 0.0019 0.0161 0.0037 -0.0132 ( 65.40%) -0.8087* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0007 0.0152 -0.0180 153. (0.01270) BD*( 1) C 10 - H 12 ( 34.60%) 0.5882* C 10 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.0962 0.0139 -0.4787 -0.0127 -0.7066 0.0193 -0.0025 -0.0019 -0.0161 0.0037 -0.0132 ( 65.40%) -0.8087* H 12 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0007 0.0153 0.0180 154. (0.02336) BD*( 1) C 10 - C 13 ( 48.65%) 0.6975* C 10 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5196 -0.0093 0.0016 -0.7524 -0.0109 -0.4036 0.0128 0.0000 0.0000 0.0205 0.0000 0.0000 0.0105 -0.0126 ( 51.35%) -0.7166* C 13 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 0.0000 0.0000 0.0114 0.0000 0.0000 0.0124 -0.0105 155. (0.00989) BD*( 1) C 13 - N 14 ( 57.32%) 0.7571* C 13 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 0.0001 0.0000 0.0114 0.0000 0.0000 0.0068 -0.0084 ( 42.68%) -0.6533* N 14 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 -0.0001 0.0000 0.0412 0.0000 0.0000 0.0315 -0.0303 156. (0.02867) BD*( 2) C 13 - N 14 ( 52.87%) 0.7271* C 13 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.9996 -0.0159 0.0000 -0.0193 -0.0134 0.0000 0.0000 ( 47.13%) -0.6865* N 14 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.9979 0.0143 0.0000 0.0574 0.0278 0.0000 0.0000 157. (0.01520) BD*( 3) C 13 - N 14 ( 50.64%) 0.7116* C 13 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0256 -0.0157 -0.0026 -0.4601 0.0087 0.8869 -0.0209 -0.0001 0.0000 -0.0102 0.0000 0.0000 0.0174 0.0011 ( 49.36%) -0.7026* N 14 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 -0.0001 0.0000 0.0386 0.0000 0.0000 -0.0506 0.0003 158. (0.00470) BD*( 1) C 15 - H 16 ( 36.45%) 0.6037* C 15 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.0232 -0.0248 -0.4833 -0.0045 0.7070 -0.0116 0.0018 -0.0021 0.0177 0.0057 -0.0133 ( 63.55%) -0.7972* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0141 -0.0177 159. (0.00470) BD*( 1) C 15 - H 17 ( 36.45%) 0.6037* C 15 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.0233 -0.0248 -0.4839 -0.0045 -0.7066 0.0116 0.0018 0.0020 -0.0177 0.0057 -0.0133 ( 63.55%) -0.7972* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0141 0.0177 160. (0.00406) BD*( 1) C 15 - H 18 ( 36.18%) 0.6015* C 15 s( 26.50%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 -0.6315 -0.0112 0.5787 -0.0241 -0.0002 0.0000 0.0196 0.0000 0.0000 0.0024 0.0110 ( 63.82%) -0.7988* H 18 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0197 -0.0122 0.0000 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 ======================================================================================== 3. BD ( 1) N 1 - C 10 90.0 138.1 -- -- -- 90.0 316.6 1.4 14. BD ( 1) C 13 - N 14 90.0 207.5 90.0 208.5 1.0 90.0 26.0 1.5 15. BD ( 2) C 13 - N 14 90.0 207.5 0.0 0.0 90.0 0.0 0.0 90.0 16. BD ( 3) C 13 - N 14 90.0 207.5 90.0 117.5 90.0 90.0 116.7 89.2 27. LP ( 1) N 14 -- -- 90.0 207.6 -- -- -- -- 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) N 1 - C 2 / 60. RY*( 1) C 6 1.27 1.59 0.040 1. BD ( 1) N 1 - C 2 / 82. RY*( 1) C 10 1.22 1.81 0.042 1. BD ( 1) N 1 - C 2 /121. RY*( 2) C 15 0.95 1.60 0.035 1. BD ( 1) N 1 - C 2 /143. BD*( 1) N 1 - C 6 0.64 0.96 0.022 1. BD ( 1) N 1 - C 2 /144. BD*( 1) N 1 - C 10 0.56 0.94 0.021 1. BD ( 1) N 1 - C 2 /145. BD*( 1) N 1 - C 15 0.71 0.96 0.023 1. BD ( 1) N 1 - C 2 /150. BD*( 1) C 6 - H 8 1.01 1.19 0.031 1. BD ( 1) N 1 - C 2 /152. BD*( 1) C 10 - H 11 0.99 1.17 0.030 1. BD ( 1) N 1 - C 2 /158. BD*( 1) C 15 - H 16 1.06 1.18 0.032 2. BD ( 1) N 1 - C 6 / 38. RY*( 1) C 2 1.27 1.59 0.040 2. BD ( 1) N 1 - C 6 / 82. RY*( 1) C 10 1.22 1.81 0.042 2. BD ( 1) N 1 - C 6 /121. RY*( 2) C 15 0.95 1.60 0.035 2. BD ( 1) N 1 - C 6 /142. BD*( 1) N 1 - C 2 0.64 0.96 0.022 2. BD ( 1) N 1 - C 6 /144. BD*( 1) N 1 - C 10 0.56 0.94 0.021 2. BD ( 1) N 1 - C 6 /145. BD*( 1) N 1 - C 15 0.71 0.96 0.023 2. BD ( 1) N 1 - C 6 /146. BD*( 1) C 2 - H 3 1.01 1.19 0.031 2. BD ( 1) N 1 - C 6 /153. BD*( 1) C 10 - H 12 0.99 1.17 0.030 2. BD ( 1) N 1 - C 6 /159. BD*( 1) C 15 - H 17 1.06 1.18 0.032 3. BD ( 1) N 1 - C 10 / 39. RY*( 2) C 2 0.86 1.60 0.033 3. BD ( 1) N 1 - C 10 / 61. RY*( 2) C 6 0.86 1.60 0.033 3. BD ( 1) N 1 - C 10 /102. RY*( 3) C 13 0.61 1.62 0.028 3. BD ( 1) N 1 - C 10 /120. RY*( 1) C 15 1.30 1.60 0.041 3. BD ( 1) N 1 - C 10 /142. BD*( 1) N 1 - C 2 0.53 0.97 0.020 3. BD ( 1) N 1 - C 10 /143. BD*( 1) N 1 - C 6 0.53 0.97 0.020 3. BD ( 1) N 1 - C 10 /148. BD*( 1) C 2 - H 5 0.95 1.19 0.030 3. BD ( 1) N 1 - C 10 /151. BD*( 1) C 6 - H 9 0.95 1.19 0.030 3. BD ( 1) N 1 - C 10 /155. BD*( 1) C 13 - N 14 2.05 1.64 0.052 3. BD ( 1) N 1 - C 10 /157. BD*( 3) C 13 - N 14 2.08 0.85 0.038 3. BD ( 1) N 1 - C 10 /160. BD*( 1) C 15 - H 18 0.97 1.19 0.031 4. BD ( 1) N 1 - C 15 / 39. RY*( 2) C 2 0.82 1.60 0.032 4. BD ( 1) N 1 - C 15 / 61. RY*( 2) C 6 0.82 1.60 0.032 4. BD ( 1) N 1 - C 15 / 83. RY*( 2) C 10 1.13 1.57 0.038 4. BD ( 1) N 1 - C 15 /142. BD*( 1) N 1 - C 2 0.68 0.97 0.023 4. BD ( 1) N 1 - C 15 /143. BD*( 1) N 1 - C 6 0.68 0.97 0.023 4. BD ( 1) N 1 - C 15 /144. BD*( 1) N 1 - C 10 0.71 0.94 0.023 4. BD ( 1) N 1 - C 15 /147. BD*( 1) C 2 - H 4 1.05 1.20 0.032 4. BD ( 1) N 1 - C 15 /149. BD*( 1) C 6 - H 7 1.05 1.20 0.032 4. BD ( 1) N 1 - C 15 /154. BD*( 1) C 10 - C 13 1.59 1.18 0.039 5. BD ( 1) C 2 - H 3 /143. BD*( 1) N 1 - C 6 2.59 0.77 0.040 6. BD ( 1) C 2 - H 4 /145. BD*( 1) N 1 - C 15 2.58 0.76 0.040 7. BD ( 1) C 2 - H 5 /144. BD*( 1) N 1 - C 10 3.00 0.74 0.042 8. BD ( 1) C 6 - H 7 /145. BD*( 1) N 1 - C 15 2.58 0.76 0.040 9. BD ( 1) C 6 - H 8 /142. BD*( 1) N 1 - C 2 2.59 0.77 0.040 10. BD ( 1) C 6 - H 9 /144. BD*( 1) N 1 - C 10 3.00 0.74 0.042 11. BD ( 1) C 10 - H 11 /101. RY*( 2) C 13 1.12 1.45 0.036 11. BD ( 1) C 10 - H 11 /142. BD*( 1) N 1 - C 2 2.64 0.78 0.041 11. BD ( 1) C 10 - H 11 /154. BD*( 1) C 10 - C 13 0.97 0.99 0.028 11. BD ( 1) C 10 - H 11 /155. BD*( 1) C 13 - N 14 3.72 1.46 0.066 11. BD ( 1) C 10 - H 11 /156. BD*( 2) C 13 - N 14 4.47 0.67 0.049 11. BD ( 1) C 10 - H 11 /157. BD*( 3) C 13 - N 14 1.08 0.67 0.024 12. BD ( 1) C 10 - H 12 /101. RY*( 2) C 13 1.12 1.45 0.036 12. BD ( 1) C 10 - H 12 /143. BD*( 1) N 1 - C 6 2.64 0.78 0.041 12. BD ( 1) C 10 - H 12 /154. BD*( 1) C 10 - C 13 0.97 0.99 0.028 12. BD ( 1) C 10 - H 12 /155. BD*( 1) C 13 - N 14 3.72 1.46 0.066 12. BD ( 1) C 10 - H 12 /156. BD*( 2) C 13 - N 14 4.47 0.67 0.049 12. BD ( 1) C 10 - H 12 /157. BD*( 3) C 13 - N 14 1.08 0.67 0.024 13. BD ( 1) C 10 - C 13 /110. RY*( 1) N 14 2.55 2.46 0.071 13. BD ( 1) C 10 - C 13 /145. BD*( 1) N 1 - C 15 1.53 0.96 0.034 13. BD ( 1) C 10 - C 13 /152. BD*( 1) C 10 - H 11 0.61 1.16 0.024 13. BD ( 1) C 10 - C 13 /153. BD*( 1) C 10 - H 12 0.61 1.16 0.024 13. BD ( 1) C 10 - C 13 /155. BD*( 1) C 13 - N 14 5.11 1.63 0.082 14. BD ( 1) C 13 - N 14 / 84. RY*( 3) C 10 0.54 2.41 0.032 14. BD ( 1) C 13 - N 14 /100. RY*( 1) C 13 1.17 1.74 0.040 14. BD ( 1) C 13 - N 14 /154. BD*( 1) C 10 - C 13 5.25 1.47 0.079 15. BD ( 2) C 13 - N 14 /152. BD*( 1) C 10 - H 11 2.02 0.76 0.035 15. BD ( 2) C 13 - N 14 /153. BD*( 1) C 10 - H 12 2.02 0.76 0.035 16. BD ( 3) C 13 - N 14 / 85. RY*( 4) C 10 0.50 1.69 0.026 16. BD ( 3) C 13 - N 14 /144. BD*( 1) N 1 - C 10 6.38 0.53 0.052 16. BD ( 3) C 13 - N 14 /152. BD*( 1) C 10 - H 11 0.62 0.76 0.019 16. BD ( 3) C 13 - N 14 /153. BD*( 1) C 10 - H 12 0.62 0.76 0.019 17. BD ( 1) C 15 - H 16 /142. BD*( 1) N 1 - C 2 2.55 0.77 0.040 18. BD ( 1) C 15 - H 17 /143. BD*( 1) N 1 - C 6 2.55 0.77 0.040 19. BD ( 1) C 15 - H 18 /144. BD*( 1) N 1 - C 10 2.64 0.74 0.040 20. CR ( 1) N 1 / 40. RY*( 3) C 2 0.78 15.39 0.098 20. CR ( 1) N 1 / 62. RY*( 3) C 6 0.78 15.39 0.098 20. CR ( 1) N 1 /122. RY*( 3) C 15 0.76 15.43 0.097 21. CR ( 1) C 2 / 48. RY*( 1) H 3 0.53 10.76 0.068 21. CR ( 1) C 2 / 52. RY*( 1) H 4 0.62 10.81 0.073 21. CR ( 1) C 2 / 56. RY*( 1) H 5 0.54 10.76 0.068 22. CR ( 1) C 6 / 70. RY*( 1) H 7 0.62 10.81 0.073 22. CR ( 1) C 6 / 74. RY*( 1) H 8 0.53 10.76 0.068 22. CR ( 1) C 6 / 78. RY*( 1) H 9 0.54 10.76 0.068 23. CR ( 1) C 10 / 36. RY*( 9) N 1 0.74 11.12 0.081 23. CR ( 1) C 10 / 92. RY*( 1) H 11 0.56 10.82 0.069 23. CR ( 1) C 10 / 96. RY*( 1) H 12 0.56 10.82 0.069 23. CR ( 1) C 10 /100. RY*( 1) C 13 1.23 10.86 0.104 23. CR ( 1) C 10 /155. BD*( 1) C 13 - N 14 3.56 11.06 0.177 24. CR ( 1) C 13 / 83. RY*( 2) C 10 1.10 10.92 0.098 24. CR ( 1) C 13 /110. RY*( 1) N 14 0.91 11.82 0.093 24. CR ( 1) C 13 /111. RY*( 2) N 14 0.85 11.40 0.088 24. CR ( 1) C 13 /155. BD*( 1) C 13 - N 14 0.74 10.99 0.081 25. CR ( 1) N 14 /100. RY*( 1) C 13 6.68 14.77 0.282 25. CR ( 1) N 14 /154. BD*( 1) C 10 - C 13 4.76 14.50 0.236 26. CR ( 1) C 15 /130. RY*( 1) H 16 0.54 10.77 0.068 26. CR ( 1) C 15 /134. RY*( 1) H 17 0.54 10.77 0.068 26. CR ( 1) C 15 /138. RY*( 1) H 18 0.55 10.76 0.069 27. LP ( 1) N 14 /100. RY*( 1) C 13 16.69 1.20 0.127 27. LP ( 1) N 14 /104. RY*( 5) C 13 0.81 4.49 0.054 27. LP ( 1) N 14 /154. BD*( 1) C 10 - C 13 12.71 0.94 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11N2) 1. BD ( 1) N 1 - C 2 1.98447 -0.92012 60(v),82(v),158(v),150(v) 152(v),121(v),145(g),143(g) 144(g) 2. BD ( 1) N 1 - C 6 1.98447 -0.92012 38(v),82(v),159(v),146(v) 153(v),121(v),145(g),142(g) 144(g) 3. BD ( 1) N 1 - C 10 1.97747 -0.92422 157(v),155(v),120(v),160(v) 148(v),151(v),61(v),39(v) 102(v),142(g),143(g) 4. BD ( 1) N 1 - C 15 1.98350 -0.92283 154(v),83(v),149(v),147(v) 39(v),61(v),144(g),142(g) 143(g) 5. BD ( 1) C 2 - H 3 1.99102 -0.72199 143(v) 6. BD ( 1) C 2 - H 4 1.98996 -0.72016 145(v) 7. BD ( 1) C 2 - H 5 1.98976 -0.72135 144(v) 8. BD ( 1) C 6 - H 7 1.98996 -0.72016 145(v) 9. BD ( 1) C 6 - H 8 1.99102 -0.72198 142(v) 10. BD ( 1) C 6 - H 9 1.98976 -0.72135 144(v) 11. BD ( 1) C 10 - H 11 1.97039 -0.74002 156(v),155(v),142(v),101(v) 157(v),154(g) 12. BD ( 1) C 10 - H 12 1.97038 -0.74002 156(v),155(v),143(v),101(v) 157(v),154(g) 13. BD ( 1) C 10 - C 13 1.98885 -0.91561 155(g),110(v),145(v),152(g) 153(g) 14. BD ( 1) C 13 - N 14 1.99595 -1.21720 154(g),100(g),84(v) 15. BD ( 2) C 13 - N 14 1.98640 -0.50922 152(v),153(v) 16. BD ( 3) C 13 - N 14 1.96827 -0.50996 144(v),152(v),153(v),85(v) 17. BD ( 1) C 15 - H 16 1.99104 -0.72679 142(v) 18. BD ( 1) C 15 - H 17 1.99104 -0.72678 143(v) 19. BD ( 1) C 15 - H 18 1.98974 -0.72525 144(v) 20. CR ( 1) N 1 1.99950 -14.50021 40(v),62(v),122(v) 21. CR ( 1) C 2 1.99945 -10.30163 52(v),56(v),48(v) 22. CR ( 1) C 6 1.99945 -10.30163 70(v),78(v),74(v) 23. CR ( 1) C 10 1.99915 -10.34249 155(v),100(v),36(v),92(v) 96(v) 24. CR ( 1) C 13 1.99940 -10.27373 83(v),110(v),111(v),155(g) 25. CR ( 1) N 14 1.99965 -14.25138 100(v),154(v) 26. CR ( 1) C 15 1.99946 -10.30706 138(v),130(v),134(v) 27. LP ( 1) N 14 1.96784 -0.68178 100(v),154(v),104(v) 28. RY*( 1) N 1 0.00075 1.51316 29. RY*( 2) N 1 0.00075 1.57226 30. RY*( 3) N 1 0.00068 1.71907 31. RY*( 4) N 1 0.00065 1.94759 32. RY*( 5) N 1 0.00061 1.72999 33. RY*( 6) N 1 0.00057 2.03461 34. RY*( 7) N 1 0.00040 1.26580 35. RY*( 8) N 1 0.00022 1.12415 36. RY*( 9) N 1 0.00021 0.77723 37. RY*( 10) N 1 0.00001 3.81915 38. RY*( 1) C 2 0.00309 0.66732 39. RY*( 2) C 2 0.00283 0.67226 40. RY*( 3) C 2 0.00149 0.89015 41. RY*( 4) C 2 0.00029 0.83114 42. RY*( 5) C 2 0.00002 2.20343 43. RY*( 6) C 2 0.00002 1.82997 44. RY*( 7) C 2 0.00002 2.11204 45. RY*( 8) C 2 0.00001 1.97543 46. RY*( 9) C 2 0.00002 2.07579 47. RY*( 10) C 2 0.00000 3.83420 48. RY*( 1) H 3 0.00050 0.46295 49. RY*( 2) H 3 0.00006 2.16409 50. RY*( 3) H 3 0.00005 2.14667 51. RY*( 4) H 3 0.00000 2.76596 52. RY*( 1) H 4 0.00062 0.50557 53. RY*( 2) H 4 0.00006 2.18101 54. RY*( 3) H 4 0.00005 2.16958 55. RY*( 4) H 4 0.00001 2.75522 56. RY*( 1) H 5 0.00048 0.46249 57. RY*( 2) H 5 0.00005 2.16544 58. RY*( 3) H 5 0.00005 2.14718 59. RY*( 4) H 5 0.00000 2.76647 60. RY*( 1) C 6 0.00309 0.66732 61. RY*( 2) C 6 0.00283 0.67226 62. RY*( 3) C 6 0.00149 0.89011 63. RY*( 4) C 6 0.00029 0.83117 64. RY*( 5) C 6 0.00002 2.20334 65. RY*( 6) C 6 0.00002 1.83008 66. RY*( 7) C 6 0.00002 2.11203 67. RY*( 8) C 6 0.00001 1.97543 68. RY*( 9) C 6 0.00002 2.07588 69. RY*( 10) C 6 0.00000 3.83411 70. RY*( 1) H 7 0.00062 0.50560 71. RY*( 2) H 7 0.00006 2.18103 72. RY*( 3) H 7 0.00005 2.16959 73. RY*( 4) H 7 0.00001 2.75521 74. RY*( 1) H 8 0.00050 0.46295 75. RY*( 2) H 8 0.00006 2.16411 76. RY*( 3) H 8 0.00005 2.14667 77. RY*( 4) H 8 0.00000 2.76595 78. RY*( 1) H 9 0.00048 0.46249 79. RY*( 2) H 9 0.00005 2.16545 80. RY*( 3) H 9 0.00005 2.14718 81. RY*( 4) H 9 0.00000 2.76647 82. RY*( 1) C 10 0.00384 0.88536 83. RY*( 2) C 10 0.00324 0.64947 84. RY*( 3) C 10 0.00182 1.19148 85. RY*( 4) C 10 0.00064 1.18497 86. RY*( 5) C 10 0.00037 1.33428 87. RY*( 6) C 10 0.00038 1.94412 88. RY*( 7) C 10 0.00004 1.99908 89. RY*( 8) C 10 0.00003 4.09654 90. RY*( 9) C 10 0.00001 1.97674 91. RY*( 10) C 10 0.00001 1.99110 92. RY*( 1) H 11 0.00094 0.47820 93. RY*( 2) H 11 0.00005 2.15888 94. RY*( 3) H 11 0.00005 2.19133 95. RY*( 4) H 11 0.00001 2.74343 96. RY*( 1) H 12 0.00094 0.47823 97. RY*( 2) H 12 0.00005 2.15891 98. RY*( 3) H 12 0.00005 2.19135 99. RY*( 4) H 12 0.00001 2.74340 100. RY*( 1) C 13 0.01850 0.52128 101. RY*( 2) C 13 0.00266 0.70689 102. RY*( 3) C 13 0.00211 0.69732 103. RY*( 4) C 13 0.00086 0.93519 104. RY*( 5) C 13 0.00009 3.80487 105. RY*( 6) C 13 0.00003 1.72139 106. RY*( 7) C 13 0.00002 2.41722 107. RY*( 8) C 13 0.00001 2.26272 108. RY*( 9) C 13 0.00001 1.86694 109. RY*( 10) C 13 0.00000 1.71772 110. RY*( 1) N 14 0.00222 1.54134 111. RY*( 2) N 14 0.00016 1.12176 112. RY*( 3) N 14 0.00002 0.98170 113. RY*( 4) N 14 0.00000 3.81609 114. RY*( 5) N 14 0.00001 0.64923 115. RY*( 6) N 14 0.00000 1.82095 116. RY*( 7) N 14 0.00000 1.69337 117. RY*( 8) N 14 0.00000 1.61322 118. RY*( 9) N 14 0.00000 1.68681 119. RY*( 10) N 14 0.00000 1.64815 120. RY*( 1) C 15 0.00310 0.67161 121. RY*( 2) C 15 0.00304 0.67759 122. RY*( 3) C 15 0.00137 0.93121 123. RY*( 4) C 15 0.00027 0.82957 124. RY*( 5) C 15 0.00002 2.12013 125. RY*( 6) C 15 0.00001 1.80886 126. RY*( 7) C 15 0.00001 2.19230 127. RY*( 8) C 15 0.00002 1.86324 128. RY*( 9) C 15 0.00001 2.13780 129. RY*( 10) C 15 0.00000 3.86305 130. RY*( 1) H 16 0.00051 0.46157 131. RY*( 2) H 16 0.00005 2.15114 132. RY*( 3) H 16 0.00005 2.15460 133. RY*( 4) H 16 0.00000 2.75746 134. RY*( 1) H 17 0.00051 0.46156 135. RY*( 2) H 17 0.00005 2.15111 136. RY*( 3) H 17 0.00005 2.15460 137. RY*( 4) H 17 0.00000 2.75747 138. RY*( 1) H 18 0.00046 0.45757 139. RY*( 2) H 18 0.00005 2.15430 140. RY*( 3) H 18 0.00006 2.15936 141. RY*( 4) H 18 0.00000 2.76453 142. BD*( 1) N 1 - C 2 0.01787 0.04438 143. BD*( 1) N 1 - C 6 0.01787 0.04439 144. BD*( 1) N 1 - C 10 0.04331 0.01936 145. BD*( 1) N 1 - C 15 0.01630 0.04343 146. BD*( 1) C 2 - H 3 0.00443 0.26685 147. BD*( 1) C 2 - H 4 0.00555 0.27685 148. BD*( 1) C 2 - H 5 0.00412 0.26946 149. BD*( 1) C 6 - H 7 0.00556 0.27686 150. BD*( 1) C 6 - H 8 0.00443 0.26685 151. BD*( 1) C 6 - H 9 0.00412 0.26946 152. BD*( 1) C 10 - H 11 0.01270 0.24912 153. BD*( 1) C 10 - H 12 0.01270 0.24910 154. BD*( 1) C 10 - C 13 0.02336 0.25340 155. BD*( 1) C 13 - N 14 0.00989 0.71766 156. BD*( 2) C 13 - N 14 0.02867 -0.07051 157. BD*( 3) C 13 - N 14 0.01520 -0.07047 158. BD*( 1) C 15 - H 16 0.00470 0.26292 159. BD*( 1) C 15 - H 17 0.00470 0.26292 160. BD*( 1) C 15 - H 18 0.00406 0.26672 ------------------------------- 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-LAP60|SP|RB3LYP|6-31G(d,p)|C5H11N2(1+)|YRC1 2|24-Oct-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| NMe3CH2CN Energy||1,1|N,0,0.666879,-0.018457,0.|C,0,0.586067,-0.886567 ,1.237702|H,0,0.656457,-0.249664,2.120034|H,0,-0.362277,-1.423243,1.23 3878|H,0,1.417758,-1.59039,1.216577|C,0,0.585882,-0.88728,-1.237183|H, 0,-0.362537,-1.42381,-1.233021|H,0,0.656329,-0.250899,-2.11989|H,0,1.4 17486,-1.59119,-1.215654|C,0,-0.468333,1.001759,-0.000138|H,0,-0.35384 7,1.628517,-0.888908|H,0,-0.353931,1.628598,0.88859|C,0,-1.776798,0.35 4331,-0.000154|N,0,-2.805525,-0.180852,0.000041|C,0,1.974816,0.739304, -0.000336|H,0,2.026848,1.359681,-0.895529|H,0,2.026899,1.360389,0.8943 66|H,0,2.791537,0.017894,-0.00007||Version=EM64W-G09RevD.01|State=1-A| HF=-306.3937703|RMSD=2.045e-009|Dipole=2.2326172,0.3976888,-0.0000366| Quadrupole=-3.3500356,2.0267567,1.3232789,-1.3783386,0.0001853,-0.0000 911|PG=C01 [X(C5H11N2)]||@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 24 00:34:54 2014.