Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3680. 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 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Opti misations\N(CH3)3CH2CN +\DW_NCH33CH2CN_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafi ne scf=conver=9 ---------------------------------------------------------------------- 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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; -------------- N(CH3)CH2CN MO -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.50624 -1.67612 0.00725 C 0.00087 -3.10245 -0.01515 H -0.36238 -3.58019 -0.92472 H 1.09122 -3.08887 -0.0087 H -0.37557 -3.62719 0.86252 C 0.01763 -0.93536 -1.20184 H -0.35371 0.08961 -1.18008 H 1.10775 -0.94382 -1.18003 H -0.34019 -1.4414 -2.09813 C -2.02003 -1.67369 -0.0154 H -2.38929 -2.2026 0.86282 H -2.37077 -0.6412 -0.01012 H -2.34918 -2.17641 -0.92449 C 0.00076 -0.95862 1.25531 H -0.35786 0.07371 1.21591 H 1.09358 -0.95211 1.21607 C -0.45995 -1.61025 2.47779 N -0.83719 -2.14371 3.43577 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.506245 -1.676123 0.007253 2 6 0 0.000867 -3.102450 -0.015148 3 1 0 -0.362380 -3.580188 -0.924716 4 1 0 1.091224 -3.088866 -0.008704 5 1 0 -0.375569 -3.627189 0.862524 6 6 0 0.017629 -0.935355 -1.201842 7 1 0 -0.353710 0.089611 -1.180084 8 1 0 1.107752 -0.943821 -1.180033 9 1 0 -0.340191 -1.441400 -2.098128 10 6 0 -2.020026 -1.673694 -0.015405 11 1 0 -2.389292 -2.202596 0.862823 12 1 0 -2.370773 -0.641203 -0.010125 13 1 0 -2.349178 -2.176414 -0.924494 14 6 0 0.000756 -0.958621 1.255309 15 1 0 -0.357862 0.073708 1.215911 16 1 0 1.093579 -0.952109 1.216070 17 6 0 -0.459948 -1.610249 2.477789 18 7 0 -0.837194 -2.143714 3.435770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.513960 0.000000 3 H 2.124789 1.089723 0.000000 4 H 2.132605 1.090460 1.787020 0.000000 5 H 2.134297 1.089662 1.787907 1.788941 0.000000 6 C 1.511652 2.470794 2.686325 2.685850 3.414994 7 H 2.133273 3.416439 3.678683 3.682754 4.241147 8 H 2.133284 2.691065 3.029340 2.444075 3.684121 9 H 2.124924 2.685929 2.439631 3.021388 3.680270 10 C 1.513953 2.474946 2.685025 3.417987 2.700212 11 H 2.134254 2.700636 3.033385 3.695812 2.466687 12 H 2.132563 3.417958 3.675289 4.239867 3.695736 13 H 2.124817 2.684617 2.432683 3.675269 3.032048 14 C 1.526270 2.492000 3.428847 2.706435 2.723446 15 H 2.131848 3.425226 4.234768 3.688008 3.717773 16 H 2.131870 2.708114 3.689117 2.462886 3.072368 17 C 2.471847 2.941725 3.932839 3.282543 2.585392 18 N 3.476046 3.678364 4.615490 4.059127 3.005893 6 7 8 9 10 6 C 0.000000 7 H 1.090377 0.000000 8 H 1.090374 1.789931 0.000000 9 H 1.089700 1.785213 1.785223 0.000000 10 C 2.470793 2.691158 3.416441 2.685804 0.000000 11 H 3.414969 3.683921 4.241120 3.680417 1.089669 12 H 2.685364 2.443652 3.682445 3.020486 1.090453 13 H 2.686806 3.030196 3.678988 2.440019 1.089730 14 C 2.457319 2.674991 2.675173 3.405123 2.491907 15 H 2.646645 2.396051 2.987297 3.643998 2.707829 16 H 2.646554 2.986868 2.396160 3.644038 3.425165 17 C 3.771372 4.034953 4.035031 4.580597 2.941748 18 N 4.868090 5.150496 5.150554 5.600383 3.678399 11 12 13 14 15 11 H 0.000000 12 H 1.788946 0.000000 13 H 1.787959 1.787011 0.000000 14 C 2.722838 2.706700 3.428812 0.000000 15 H 3.071309 2.462939 3.689136 1.093555 0.000000 16 H 3.717377 3.688082 4.234798 1.093547 1.777353 17 C 2.584832 3.283293 3.932590 1.459906 2.106768 18 N 3.005417 4.059999 4.615092 2.619355 3.174035 16 17 18 16 H 0.000000 17 C 2.106782 0.000000 18 N 3.174095 1.159581 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): 4.4766104 1.7564936 1.7397877 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 315.9078453219 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.393761025 A.U. after 15 cycles NFock= 15 Conv=0.50D-09 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66834 -14.51514 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40306 -1.21469 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94004 -0.93738 -0.83534 -0.74401 -0.72368 Alpha occ. eigenvalues -- -0.71780 -0.66917 -0.65222 -0.61722 -0.60854 Alpha occ. eigenvalues -- -0.60038 -0.59334 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18180 -0.14117 -0.12381 -0.08299 -0.07809 Alpha virt. eigenvalues -- -0.07109 -0.06115 -0.04149 -0.03693 -0.03558 Alpha virt. eigenvalues -- -0.02096 -0.02025 -0.01669 0.00408 0.01296 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17188 0.27894 Alpha virt. eigenvalues -- 0.27957 0.28844 0.29390 0.34992 0.36061 Alpha virt. eigenvalues -- 0.39367 0.41892 0.44265 0.47140 0.49045 Alpha virt. eigenvalues -- 0.52001 0.52641 0.54751 0.57859 0.58815 Alpha virt. eigenvalues -- 0.60939 0.61921 0.63649 0.64204 0.66898 Alpha virt. eigenvalues -- 0.68194 0.68247 0.69544 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73283 0.74514 0.77623 0.77826 0.80147 Alpha virt. eigenvalues -- 0.81862 0.82386 0.99768 1.02748 1.09800 Alpha virt. eigenvalues -- 1.24650 1.25287 1.26094 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30684 1.34490 1.37106 1.45169 1.52357 Alpha virt. eigenvalues -- 1.55035 1.60007 1.60934 1.61380 1.63366 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68695 1.68958 1.76404 Alpha virt. eigenvalues -- 1.77186 1.81551 1.82006 1.82651 1.83826 Alpha virt. eigenvalues -- 1.86017 1.86806 1.89075 1.89092 1.90514 Alpha virt. eigenvalues -- 1.90881 1.92030 1.94660 1.97165 2.07533 Alpha virt. eigenvalues -- 2.10271 2.11243 2.16835 2.20412 2.21352 Alpha virt. eigenvalues -- 2.31453 2.38772 2.40796 2.43288 2.43650 Alpha virt. eigenvalues -- 2.45533 2.46554 2.47903 2.49430 2.53356 Alpha virt. eigenvalues -- 2.61617 2.65556 2.67044 2.67450 2.71151 Alpha virt. eigenvalues -- 2.71236 2.73174 2.76832 2.80023 2.94406 Alpha virt. eigenvalues -- 2.99815 3.03130 3.03353 3.15006 3.19421 Alpha virt. eigenvalues -- 3.20222 3.21975 3.22345 3.23271 3.29893 Alpha virt. eigenvalues -- 3.31096 3.90481 3.97323 4.09729 4.30692 Alpha virt. eigenvalues -- 4.32287 4.33552 4.54452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66834 -14.51514 -10.47139 -10.42987 -10.42456 1 1 N 1S 0.99273 0.00000 -0.00008 -0.00003 0.00000 2 2S 0.03465 0.00002 0.00001 0.00025 0.00002 3 2PX 0.00004 0.00000 -0.00002 0.00002 0.00004 4 2PY 0.00006 0.00000 -0.00002 0.00002 -0.00003 5 2PZ 0.00004 0.00002 0.00006 -0.00001 0.00000 6 3S 0.00345 0.00001 0.00236 0.00069 0.00004 7 3PX -0.00010 0.00005 0.00066 0.00019 0.00038 8 3PY -0.00014 0.00006 0.00093 0.00027 -0.00030 9 3PZ -0.00006 0.00000 0.00091 -0.00046 0.00000 10 4XX -0.00834 0.00001 -0.00013 -0.00003 0.00028 11 4YY -0.00834 0.00001 -0.00017 -0.00009 -0.00030 12 4ZZ -0.00834 0.00001 -0.00023 -0.00025 0.00000 13 4XY 0.00000 -0.00001 -0.00007 -0.00010 0.00012 14 4XZ 0.00000 0.00000 -0.00012 0.00014 0.00000 15 4YZ 0.00000 0.00001 -0.00017 0.00020 0.00000 16 2 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.73509 17 2S -0.00003 -0.00002 -0.00046 -0.00045 0.03719 18 2PX -0.00008 0.00000 -0.00008 -0.00005 -0.00030 19 2PY 0.00025 0.00000 -0.00011 -0.00009 0.00066 20 2PZ 0.00000 0.00000 -0.00010 0.00011 -0.00001 21 3S -0.00024 0.00011 0.00171 0.00150 -0.01263 22 3PX 0.00005 0.00000 0.00046 0.00051 0.00126 23 3PY -0.00007 0.00003 0.00099 0.00097 -0.00094 24 3PZ 0.00001 0.00004 0.00105 -0.00113 0.00000 25 4XX 0.00004 -0.00001 -0.00015 -0.00014 -0.00652 26 4YY 0.00025 -0.00001 -0.00006 -0.00002 -0.00655 27 4ZZ 0.00001 -0.00001 -0.00012 -0.00011 -0.00644 28 4XY -0.00009 0.00000 -0.00001 0.00001 0.00010 29 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00010 -0.00009 0.00000 31 3 H 1S -0.00002 0.00000 0.00004 -0.00014 0.00005 32 2S -0.00003 0.00001 0.00063 -0.00039 0.00214 33 3PX 0.00001 0.00000 0.00000 -0.00004 -0.00012 34 3PY -0.00005 0.00000 0.00000 -0.00006 -0.00001 35 3PZ -0.00001 0.00000 0.00003 0.00006 -0.00010 36 4 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00008 37 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00143 38 3PX 0.00003 0.00000 -0.00001 -0.00001 0.00014 39 3PY -0.00004 0.00000 -0.00005 -0.00005 0.00005 40 3PZ 0.00000 0.00000 -0.00006 0.00007 0.00000 41 5 H 1S -0.00002 0.00000 -0.00014 0.00003 0.00004 42 2S -0.00001 -0.00004 -0.00035 0.00076 0.00220 43 3PX 0.00001 0.00000 -0.00004 0.00001 -0.00012 44 3PY -0.00005 0.00000 -0.00007 0.00001 0.00000 45 3PZ 0.00001 0.00001 -0.00008 -0.00003 0.00009 46 6 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00006 47 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00002 48 2PX -0.00010 0.00000 -0.00001 -0.00029 -0.00012 49 2PY -0.00014 0.00000 -0.00001 -0.00041 0.00009 50 2PZ 0.00022 0.00000 -0.00007 0.00077 0.00000 51 3S -0.00008 -0.00002 0.00035 -0.01613 0.00011 52 3PX 0.00003 0.00001 0.00029 0.00038 0.00127 53 3PY 0.00004 0.00001 0.00041 0.00054 -0.00097 54 3PZ 0.00001 0.00000 0.00014 -0.00146 0.00001 55 4XX 0.00004 0.00000 -0.00005 -0.00879 -0.00010 56 4YY 0.00007 0.00000 -0.00005 -0.00881 0.00009 57 4ZZ 0.00019 0.00001 0.00003 -0.00890 -0.00001 58 4XY 0.00005 0.00000 0.00001 -0.00003 -0.00004 59 4XZ -0.00009 0.00000 0.00004 0.00006 0.00006 60 4YZ -0.00012 0.00000 0.00006 0.00008 -0.00005 61 7 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00014 62 2S -0.00004 0.00000 -0.00039 0.00250 0.00072 63 3PX 0.00001 0.00000 -0.00002 -0.00008 -0.00005 64 3PY 0.00004 0.00000 0.00000 0.00015 -0.00002 65 3PZ -0.00004 0.00000 -0.00004 0.00008 -0.00001 66 8 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00015 67 2S -0.00004 0.00000 -0.00039 0.00250 -0.00071 68 3PX 0.00003 0.00000 0.00001 0.00017 0.00000 69 3PY 0.00002 0.00000 -0.00002 -0.00003 0.00006 70 3PZ -0.00004 0.00000 -0.00004 0.00008 0.00001 71 9 H 1S -0.00002 0.00000 0.00003 -0.00006 -0.00001 72 2S -0.00003 0.00001 0.00016 0.00227 -0.00003 73 3PX 0.00001 0.00000 -0.00002 -0.00009 -0.00008 74 3PY 0.00002 0.00000 -0.00003 -0.00013 0.00006 75 3PZ -0.00005 0.00000 0.00001 -0.00010 0.00000 76 10 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.66769 77 2S -0.00003 -0.00002 -0.00046 -0.00045 -0.03383 78 2PX 0.00026 0.00000 -0.00008 -0.00007 -0.00067 79 2PY 0.00000 0.00000 -0.00011 -0.00008 0.00007 80 2PZ 0.00000 0.00000 -0.00010 0.00011 0.00001 81 3S -0.00024 0.00011 0.00171 0.00149 0.01167 82 3PX -0.00008 0.00003 0.00078 0.00075 0.00126 83 3PY 0.00002 0.00001 0.00076 0.00080 -0.00097 84 3PZ 0.00001 0.00004 0.00105 -0.00113 0.00000 85 4XX 0.00028 -0.00001 -0.00006 -0.00004 0.00599 86 4YY 0.00001 -0.00001 -0.00014 -0.00012 0.00587 87 4ZZ 0.00001 -0.00001 -0.00012 -0.00011 0.00583 88 4XY 0.00000 0.00000 0.00003 0.00006 -0.00008 89 4XZ 0.00000 0.00000 0.00009 -0.00008 0.00000 90 4YZ 0.00000 0.00000 0.00005 -0.00003 0.00000 91 11 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00006 92 2S -0.00001 -0.00004 -0.00035 0.00076 -0.00206 93 3PX -0.00005 0.00000 -0.00006 0.00000 -0.00004 94 3PY -0.00001 0.00000 -0.00006 0.00001 0.00011 95 3PZ 0.00001 0.00001 -0.00008 -0.00003 -0.00008 96 12 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00008 97 2S -0.00005 -0.00001 -0.00043 -0.00049 -0.00123 98 3PX -0.00005 0.00000 -0.00005 -0.00005 0.00000 99 3PY 0.00001 0.00000 -0.00003 -0.00002 -0.00014 100 3PZ 0.00000 0.00000 -0.00006 0.00007 0.00000 101 13 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00007 102 2S -0.00003 0.00001 0.00063 -0.00039 -0.00201 103 3PX -0.00005 0.00000 0.00000 -0.00004 -0.00003 104 3PY -0.00001 0.00000 0.00000 -0.00006 0.00011 105 3PZ -0.00001 0.00000 0.00003 0.00006 0.00009 106 14 C 1S -0.00002 0.00004 0.99318 0.00003 0.00000 107 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00003 108 2PX -0.00008 -0.00008 -0.00045 -0.00003 -0.00016 109 2PY 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0.00002 129 3PY 0.00003 0.00000 -0.00012 -0.00006 0.00007 130 3PZ 0.00004 0.00000 0.00001 0.00012 -0.00001 131 17 C 1S 0.00001 0.00004 0.00223 -0.00010 -0.00001 132 2S 0.00008 0.00017 -0.00025 -0.00022 0.00000 133 2PX 0.00000 0.00025 -0.00010 -0.00004 -0.00004 134 2PY 0.00001 0.00036 -0.00014 -0.00006 0.00003 135 2PZ 0.00000 -0.00064 0.00012 -0.00001 0.00001 136 3S -0.00029 -0.00193 0.00610 0.00155 -0.00002 137 3PX -0.00007 0.00076 0.00225 0.00131 -0.00022 138 3PY -0.00009 0.00107 0.00319 0.00186 0.00013 139 3PZ 0.00040 -0.00197 -0.00641 -0.00284 0.00002 140 4XX 0.00001 -0.00014 -0.00024 -0.00006 -0.00007 141 4YY 0.00001 -0.00034 -0.00032 -0.00006 0.00007 142 4ZZ -0.00007 -0.00119 -0.00055 -0.00001 0.00000 143 4XY -0.00001 -0.00031 -0.00013 0.00001 -0.00003 144 4XZ 0.00000 0.00056 0.00018 -0.00003 0.00003 145 4YZ 0.00000 0.00079 0.00026 -0.00004 -0.00002 146 18 N 1S 0.00000 0.99280 -0.00004 -0.00005 0.00000 147 2S 0.00001 0.03453 -0.00008 -0.00018 0.00000 148 2PX 0.00001 0.00077 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-0.00727 156 157 158 159 160 V V V V V Eigenvalues -- 4.09729 4.30692 4.32287 4.33552 4.54452 1 1 N 1S 0.20581 -0.18761 0.00007 -0.00347 0.08674 2 2S -0.19674 0.35843 -0.00015 0.00318 -0.11938 3 2PX -0.00488 -0.00487 0.01957 -0.01148 0.00242 4 2PY -0.00688 -0.00690 -0.01383 -0.01625 0.00338 5 2PZ 0.01785 -0.00204 0.00000 0.01791 -0.03724 6 3S -2.09711 2.07370 -0.00072 0.07564 -1.33444 7 3PX 0.04577 0.04101 -0.14193 0.06727 -0.12073 8 3PY 0.06462 0.05805 0.10028 0.09516 -0.17046 9 3PZ -0.02130 0.04589 -0.00003 -0.06829 0.01732 10 4XX 0.67144 -0.74643 0.16436 -0.09129 0.25530 11 4YY 0.67044 -0.72782 -0.16377 -0.05041 0.29336 12 4ZZ 0.69280 -0.63737 0.00018 0.11145 0.37858 13 4XY -0.00167 0.03057 0.06696 0.06706 0.06208 14 4XZ 0.05756 0.04772 0.00641 -0.07604 0.04557 15 4YZ 0.08143 0.06750 -0.00444 -0.10756 0.06451 16 2 C 1S 0.02781 0.26232 0.36358 0.19544 0.04072 17 2S -0.02292 -1.57268 -1.78872 -0.95861 -0.02261 18 2PX 0.01854 0.02808 -0.03034 0.03783 0.02461 19 2PY 0.00717 -0.02925 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0.33042 137 3PX 0.29143 138 3PY 0.24353 139 3PZ 0.04456 140 4XX -0.02170 141 4YY -0.01706 142 4ZZ 0.00514 143 4XY 0.00351 144 4XZ 0.00933 145 4YZ 0.00976 146 18 N 1S 1.99293 147 2S 0.85929 148 2PX 0.68008 149 2PY 0.70251 150 2PZ 0.84538 151 3S 1.18704 152 3PX 0.37981 153 3PY 0.38109 154 3PZ 0.38909 155 4XX -0.01913 156 4YY -0.01731 157 4ZZ -0.01235 158 4XY 0.00416 159 4XZ 0.01067 160 4YZ 0.01119 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853292 0.229800 -0.028145 -0.029744 -0.027978 0.234954 2 C 0.229800 4.953210 0.389951 0.388590 0.387886 -0.043508 3 H -0.028145 0.389951 0.490788 -0.022772 -0.020527 -0.002943 4 H -0.029744 0.388590 -0.022772 0.497742 -0.021643 -0.002726 5 H -0.027978 0.387886 -0.020527 -0.021643 0.469168 0.003515 6 C 0.234954 -0.043508 -0.002943 -0.002726 0.003515 4.926288 7 H -0.028731 0.003737 0.000032 0.000011 -0.000174 0.389358 8 H -0.028730 -0.002927 -0.000405 0.003105 0.000025 0.389360 9 H -0.028044 -0.003016 0.002969 -0.000378 -0.000007 0.391932 10 C 0.229808 -0.044235 -0.003285 0.003662 -0.002682 -0.043507 11 H -0.027983 -0.002686 -0.000362 0.000029 0.002662 0.003515 12 H -0.029746 0.003663 0.000030 -0.000188 0.000029 -0.002727 13 H -0.028146 -0.003281 0.003272 0.000030 -0.000364 -0.002943 14 C 0.221260 -0.042347 0.003877 -0.001300 -0.006123 -0.045871 15 H -0.031018 0.003579 -0.000144 0.000016 0.000103 -0.002248 16 H -0.031015 -0.002922 -0.000047 0.003119 -0.000256 -0.002245 17 C -0.037555 -0.005722 0.000177 -0.001207 0.009677 0.004182 18 N -0.001097 -0.001583 0.000025 -0.000019 0.002225 -0.000043 7 8 9 10 11 12 1 N -0.028731 -0.028730 -0.028044 0.229808 -0.027983 -0.029746 2 C 0.003737 -0.002927 -0.003016 -0.044235 -0.002686 0.003663 3 H 0.000032 -0.000405 0.002969 -0.003285 -0.000362 0.000030 4 H 0.000011 0.003105 -0.000378 0.003662 0.000029 -0.000188 5 H -0.000174 0.000025 -0.000007 -0.002682 0.002662 0.000029 6 C 0.389358 0.389360 0.391932 -0.043507 0.003515 -0.002727 7 H 0.495953 -0.023093 -0.022244 -0.002932 0.000025 0.003107 8 H -0.023093 0.495943 -0.022243 0.003737 -0.000174 0.000011 9 H -0.022244 -0.022243 0.488272 -0.003011 -0.000007 -0.000379 10 C -0.002932 0.003737 -0.003011 4.953259 0.387879 0.388589 11 H 0.000025 -0.000174 -0.000007 0.387879 0.469159 -0.021643 12 H 0.003107 0.000011 -0.000379 0.388589 -0.021643 0.497754 13 H -0.000404 0.000032 0.002967 0.389953 -0.020521 -0.022773 14 C -0.003095 -0.003098 0.003615 -0.042362 -0.006127 -0.001305 15 H 0.003454 -0.000470 -0.000018 -0.002920 -0.000257 0.003120 16 H -0.000471 0.003453 -0.000018 0.003579 0.000103 0.000016 17 C 0.000126 0.000126 -0.000216 -0.005731 0.009691 -0.001203 18 N 0.000001 0.000001 0.000000 -0.001586 0.002229 -0.000019 13 14 15 16 17 18 1 N -0.028146 0.221260 -0.031018 -0.031015 -0.037555 -0.001097 2 C -0.003281 -0.042347 0.003579 -0.002922 -0.005722 -0.001583 3 H 0.003272 0.003877 -0.000144 -0.000047 0.000177 0.000025 4 H 0.000030 -0.001300 0.000016 0.003119 -0.001207 -0.000019 5 H -0.000364 -0.006123 0.000103 -0.000256 0.009677 0.002225 6 C -0.002943 -0.045871 -0.002248 -0.002245 0.004182 -0.000043 7 H -0.000404 -0.003095 0.003454 -0.000471 0.000126 0.000001 8 H 0.000032 -0.003098 -0.000470 0.003453 0.000126 0.000001 9 H 0.002967 0.003615 -0.000018 -0.000018 -0.000216 0.000000 10 C 0.389953 -0.042362 -0.002920 0.003579 -0.005731 -0.001586 11 H -0.020521 -0.006127 -0.000257 0.000103 0.009691 0.002229 12 H -0.022773 -0.001305 0.003120 0.000016 -0.001203 -0.000019 13 H 0.490770 0.003877 -0.000047 -0.000144 0.000176 0.000025 14 C 0.003877 5.056395 0.386241 0.386233 0.258842 -0.080167 15 H -0.000047 0.386241 0.471675 -0.020948 -0.029254 -0.000374 16 H -0.000144 0.386233 -0.020948 0.471674 -0.029247 -0.000373 17 C 0.000176 0.258842 -0.029254 -0.029247 4.680655 0.792362 18 N 0.000025 -0.080167 -0.000374 -0.000373 0.792362 6.682863 Mulliken charges: 1 1 N -0.411182 2 C -0.208189 3 H 0.187510 4 H 0.183673 5 H 0.204463 6 C -0.194344 7 H 0.185338 8 H 0.185345 9 H 0.189825 10 C -0.208214 11 H 0.204469 12 H 0.183664 13 H 0.187520 14 C -0.088546 15 H 0.219511 16 H 0.219508 17 C 0.354121 18 N -0.394471 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411182 2 C 0.367457 6 C 0.366164 10 C 0.367438 14 C 0.350472 17 C 0.354121 18 N -0.394471 Electronic spatial extent (au): = 1529.7161 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6321 Y= -6.9200 Z= -2.2895 Tot= 7.4694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1215 YY= -24.7640 ZZ= -45.6056 XY= 2.2681 XZ= 3.4215 YZ= 7.0365 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7089 YY= 10.0664 ZZ= -10.7752 XY= 2.2681 XZ= 3.4215 YZ= 7.0365 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.3957 YYY= 166.9638 ZZZ= -131.8110 XYY= 17.1316 XXY= 60.0129 XXZ= -32.3960 XZZ= 32.4596 YZZ= 89.6859 YYZ= -47.1201 XYZ= -7.9865 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -238.5614 YYYY= -793.5696 ZZZZ= -892.8766 XXXY= -100.7001 XXXZ= 65.9589 YYYX= -108.3090 YYYZ= 215.6628 ZZZX= 109.3626 ZZZY= 281.1744 XXYY= -181.4204 XXZZ= -178.0039 YYZZ= -329.1294 XXYZ= 64.9415 YYXZ= 39.0444 ZZXY= -60.8071 N-N= 3.159078453219D+02 E-N=-1.330074801330D+03 KE= 3.033943876933D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668344 21.960816 2 O -14.515137 21.963299 3 O -10.471388 15.887313 4 O -10.429874 15.884225 5 O -10.424564 15.884849 6 O -10.424555 15.882896 7 O -10.403062 15.874278 8 O -1.214688 1.767783 9 O -1.078763 2.253507 10 O -0.972393 1.571587 11 O -0.940040 1.425636 12 O -0.937381 1.421642 13 O -0.835336 1.536447 14 O -0.744012 1.384172 15 O -0.723682 1.201495 16 O -0.717803 1.174018 17 O -0.669168 1.321333 18 O -0.652219 1.056675 19 O -0.617219 1.177040 20 O -0.608541 1.205879 21 O -0.600378 1.270100 22 O -0.593339 1.182077 23 O -0.591767 1.246147 24 O -0.591128 1.178445 25 O -0.525537 2.046951 26 O -0.508922 1.479396 27 O -0.500474 1.459191 28 V -0.181799 1.690631 29 V -0.141170 1.515104 30 V -0.123808 1.241723 31 V -0.082994 1.577076 32 V -0.078094 1.436011 33 V -0.071095 1.592479 34 V -0.061152 1.451528 35 V -0.041487 1.283642 36 V -0.036926 1.206131 37 V -0.035578 1.382238 38 V -0.020964 0.989858 39 V -0.020251 1.149681 40 V -0.016694 1.457867 41 V 0.004084 1.339907 42 V 0.012959 1.885433 43 V 0.023810 1.118669 44 V 0.033567 1.132205 45 V 0.038974 1.694971 46 V 0.171877 1.422161 47 V 0.278942 1.736643 48 V 0.279566 1.763124 49 V 0.288440 1.831309 50 V 0.293901 1.791404 51 V 0.349918 2.150350 52 V 0.360605 2.219657 53 V 0.393669 2.048485 54 V 0.418917 1.876323 55 V 0.442649 1.889598 56 V 0.471398 2.233809 57 V 0.490449 2.240235 58 V 0.520011 1.883177 59 V 0.526410 2.607462 60 V 0.547512 2.502095 61 V 0.578594 2.330540 62 V 0.588154 2.403555 63 V 0.609388 2.541767 64 V 0.619215 2.195219 65 V 0.636490 2.376526 66 V 0.642037 2.202720 67 V 0.668976 2.491554 68 V 0.681937 2.116867 69 V 0.682473 2.231844 70 V 0.695441 2.260582 71 V 0.714812 2.540972 72 V 0.726548 2.381186 73 V 0.732826 2.463880 74 V 0.745145 2.345559 75 V 0.776227 2.508520 76 V 0.778260 2.644769 77 V 0.801472 2.416963 78 V 0.818621 3.491927 79 V 0.823863 2.293116 80 V 0.997683 2.417416 81 V 1.027483 2.361933 82 V 1.098001 2.726178 83 V 1.246497 2.456767 84 V 1.252874 2.640621 85 V 1.260942 2.517250 86 V 1.263147 2.563633 87 V 1.290618 2.562844 88 V 1.306839 2.577421 89 V 1.344899 2.648026 90 V 1.371057 2.654126 91 V 1.451688 2.820390 92 V 1.523566 2.940779 93 V 1.550346 3.162091 94 V 1.600066 3.231218 95 V 1.609343 3.164883 96 V 1.613799 3.155562 97 V 1.633658 2.951204 98 V 1.657543 3.336922 99 V 1.667028 3.288204 100 V 1.686948 3.372476 101 V 1.689575 3.090560 102 V 1.764045 3.075245 103 V 1.771861 3.177972 104 V 1.815514 2.887074 105 V 1.820057 3.056484 106 V 1.826511 2.875371 107 V 1.838264 3.141460 108 V 1.860174 3.205376 109 V 1.868063 3.299663 110 V 1.890748 3.234771 111 V 1.890919 3.400269 112 V 1.905137 3.354914 113 V 1.908809 3.391475 114 V 1.920300 3.185041 115 V 1.946595 3.321963 116 V 1.971647 3.582568 117 V 2.075332 3.269897 118 V 2.102712 3.508290 119 V 2.112433 3.502325 120 V 2.168348 3.522489 121 V 2.204121 3.374219 122 V 2.213515 3.365942 123 V 2.314531 3.574212 124 V 2.387721 3.698771 125 V 2.407957 3.723040 126 V 2.432882 3.733577 127 V 2.436502 3.608370 128 V 2.455329 3.595640 129 V 2.465544 3.665668 130 V 2.479032 3.829579 131 V 2.494298 3.929353 132 V 2.533556 3.915181 133 V 2.616168 4.493415 134 V 2.655557 3.792791 135 V 2.670443 3.904617 136 V 2.674496 3.899544 137 V 2.711514 4.080297 138 V 2.712365 4.107238 139 V 2.731745 4.215229 140 V 2.768321 4.285436 141 V 2.800229 4.289820 142 V 2.944058 5.217853 143 V 2.998150 5.257635 144 V 3.031296 4.966985 145 V 3.033532 4.946398 146 V 3.150056 5.539203 147 V 3.194215 5.054469 148 V 3.202217 5.058155 149 V 3.219751 5.088098 150 V 3.223450 5.112160 151 V 3.232706 5.216249 152 V 3.298932 5.172259 153 V 3.310959 5.146318 154 V 3.904808 10.327584 155 V 3.973232 10.477878 156 V 4.097291 10.384420 157 V 4.306922 10.109548 158 V 4.322867 10.125440 159 V 4.335521 10.131195 160 V 4.544520 10.579115 Total kinetic energy from orbitals= 3.033943876933D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N(CH3)CH2CN MO 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) 1.25953 -0.83729 3 N 1 S Ryd( 3S) 0.00071 1.53822 4 N 1 S Ryd( 4S) 0.00001 3.83139 5 N 1 px Val( 2p) 1.35163 -0.51526 6 N 1 px Ryd( 3p) 0.00042 0.81944 7 N 1 py Val( 2p) 1.34777 -0.51516 8 N 1 py Ryd( 3p) 0.00044 0.81254 9 N 1 pz Val( 2p) 1.32421 -0.51402 10 N 1 pz Ryd( 3p) 0.00030 0.76012 11 N 1 dxy Ryd( 3d) 0.00085 1.84121 12 N 1 dxz Ryd( 3d) 0.00082 1.84014 13 N 1 dyz Ryd( 3d) 0.00095 1.97864 14 N 1 dx2y2 Ryd( 3d) 0.00100 2.08337 15 N 1 dz2 Ryd( 3d) 0.00091 2.00492 16 C 2 S Cor( 1S) 1.99946 -10.30175 17 C 2 S Val( 2S) 1.11896 -0.48845 18 C 2 S Ryd( 3S) 0.00134 1.10037 19 C 2 S Ryd( 4S) 0.00001 4.12380 20 C 2 px Val( 2p) 1.23031 -0.30740 21 C 2 px Ryd( 3p) 0.00314 0.50229 22 C 2 py Val( 2p) 0.82859 -0.27686 23 C 2 py Ryd( 3p) 0.00349 0.40936 24 C 2 pz Val( 2p) 1.29654 -0.31297 25 C 2 pz Ryd( 3p) 0.00298 0.52074 26 C 2 dxy Ryd( 3d) 0.00059 1.93941 27 C 2 dxz Ryd( 3d) 0.00045 2.02125 28 C 2 dyz Ryd( 3d) 0.00060 2.15041 29 C 2 dx2y2 Ryd( 3d) 0.00114 2.18715 30 C 2 dz2 Ryd( 3d) 0.00093 2.16927 31 H 3 S Val( 1S) 0.72528 -0.09951 32 H 3 S Ryd( 2S) 0.00048 0.46685 33 H 3 px Ryd( 2p) 0.00008 2.21979 34 H 3 py Ryd( 2p) 0.00016 2.23788 35 H 3 pz Ryd( 2p) 0.00026 2.62209 36 H 4 S Val( 1S) 0.72951 -0.10255 37 H 4 S Ryd( 2S) 0.00050 0.46721 38 H 4 px Ryd( 2p) 0.00039 2.82225 39 H 4 py Ryd( 2p) 0.00006 2.09193 40 H 4 pz Ryd( 2p) 0.00006 2.16329 41 H 5 S Val( 1S) 0.71681 -0.09014 42 H 5 S Ryd( 2S) 0.00062 0.50399 43 H 5 px Ryd( 2p) 0.00008 2.23107 44 H 5 py Ryd( 2p) 0.00018 2.28561 45 H 5 pz Ryd( 2p) 0.00026 2.59593 46 C 6 S Cor( 1S) 1.99946 -10.30721 47 C 6 S Val( 2S) 1.11686 -0.49285 48 C 6 S Ryd( 3S) 0.00127 1.11985 49 C 6 S Ryd( 4S) 0.00001 4.12122 50 C 6 px Val( 2p) 1.22782 -0.31224 51 C 6 px Ryd( 3p) 0.00311 0.49806 52 C 6 py Val( 2p) 1.16702 -0.30773 53 C 6 py Ryd( 3p) 0.00319 0.48288 54 C 6 pz Val( 2p) 0.95943 -0.29228 55 C 6 pz Ryd( 3p) 0.00337 0.44459 56 C 6 dxy Ryd( 3d) 0.00050 1.99772 57 C 6 dxz Ryd( 3d) 0.00056 1.96024 58 C 6 dyz Ryd( 3d) 0.00095 2.07238 59 C 6 dx2y2 Ryd( 3d) 0.00089 2.28172 60 C 6 dz2 Ryd( 3d) 0.00084 2.14874 61 H 7 S Val( 1S) 0.72824 -0.10601 62 H 7 S Ryd( 2S) 0.00051 0.46550 63 H 7 px Ryd( 2p) 0.00008 2.21826 64 H 7 py Ryd( 2p) 0.00037 2.73976 65 H 7 pz Ryd( 2p) 0.00006 2.10624 66 H 8 S Val( 1S) 0.72824 -0.10601 67 H 8 S Ryd( 2S) 0.00051 0.46548 68 H 8 px Ryd( 2p) 0.00040 2.81889 69 H 8 py Ryd( 2p) 0.00005 2.13911 70 H 8 pz Ryd( 2p) 0.00006 2.10628 71 H 9 S Val( 1S) 0.72219 -0.10116 72 H 9 S Ryd( 2S) 0.00046 0.46226 73 H 9 px Ryd( 2p) 0.00008 2.21792 74 H 9 py Ryd( 2p) 0.00010 2.27650 75 H 9 pz Ryd( 2p) 0.00033 2.58414 76 C 10 S Cor( 1S) 1.99946 -10.30175 77 C 10 S Val( 2S) 1.11896 -0.48845 78 C 10 S Ryd( 3S) 0.00134 1.10042 79 C 10 S Ryd( 4S) 0.00001 4.12379 80 C 10 px Val( 2p) 0.76793 -0.27221 81 C 10 px Ryd( 3p) 0.00351 0.39312 82 C 10 py Val( 2p) 1.29096 -0.31204 83 C 10 py Ryd( 3p) 0.00311 0.51852 84 C 10 pz Val( 2p) 1.29655 -0.31298 85 C 10 pz Ryd( 3p) 0.00298 0.52073 86 C 10 dxy Ryd( 3d) 0.00037 1.99247 87 C 10 dxz Ryd( 3d) 0.00036 1.98703 88 C 10 dyz Ryd( 3d) 0.00070 2.18466 89 C 10 dx2y2 Ryd( 3d) 0.00136 2.13406 90 C 10 dz2 Ryd( 3d) 0.00093 2.16925 91 H 11 S Val( 1S) 0.71681 -0.09015 92 H 11 S Ryd( 2S) 0.00062 0.50405 93 H 11 px Ryd( 2p) 0.00013 2.19122 94 H 11 py Ryd( 2p) 0.00013 2.32500 95 H 11 pz Ryd( 2p) 0.00026 2.59645 96 H 12 S Val( 1S) 0.72952 -0.10256 97 H 12 S Ryd( 2S) 0.00050 0.46722 98 H 12 px Ryd( 2p) 0.00013 2.16635 99 H 12 py Ryd( 2p) 0.00032 2.74784 100 H 12 pz Ryd( 2p) 0.00006 2.16327 101 H 13 S Val( 1S) 0.72527 -0.09951 102 H 13 S Ryd( 2S) 0.00048 0.46684 103 H 13 px Ryd( 2p) 0.00012 2.15618 104 H 13 py Ryd( 2p) 0.00012 2.30197 105 H 13 pz Ryd( 2p) 0.00026 2.62160 106 C 14 S Cor( 1S) 1.99915 -10.34205 107 C 14 S Val( 2S) 1.05523 -0.47723 108 C 14 S Ryd( 3S) 0.00201 1.23112 109 C 14 S Ryd( 4S) 0.00004 4.18106 110 C 14 px Val( 2p) 1.24082 -0.34100 111 C 14 px Ryd( 3p) 0.00350 0.61649 112 C 14 py Val( 2p) 1.16225 -0.33382 113 C 14 py Ryd( 3p) 0.00269 0.53664 114 C 14 pz Val( 2p) 0.88429 -0.30719 115 C 14 pz Ryd( 3p) 0.00328 0.46778 116 C 14 dxy Ryd( 3d) 0.00058 1.93779 117 C 14 dxz Ryd( 3d) 0.00070 1.90800 118 C 14 dyz Ryd( 3d) 0.00106 2.00797 119 C 14 dx2y2 Ryd( 3d) 0.00096 2.26053 120 C 14 dz2 Ryd( 3d) 0.00107 2.13345 121 H 15 S Val( 1S) 0.68973 -0.10786 122 H 15 S Ryd( 2S) 0.00091 0.44779 123 H 15 px Ryd( 2p) 0.00008 2.25443 124 H 15 py Ryd( 2p) 0.00037 2.72828 125 H 15 pz Ryd( 2p) 0.00006 2.14801 126 H 16 S Val( 1S) 0.68973 -0.10785 127 H 16 S Ryd( 2S) 0.00091 0.44778 128 H 16 px Ryd( 2p) 0.00040 2.79484 129 H 16 py Ryd( 2p) 0.00006 2.18787 130 H 16 pz Ryd( 2p) 0.00006 2.14799 131 C 17 S Cor( 1S) 1.99940 -10.27351 132 C 17 S Val( 2S) 0.83804 -0.32310 133 C 17 S Ryd( 3S) 0.00738 0.93421 134 C 17 S Ryd( 4S) 0.00029 3.48954 135 C 17 px Val( 2p) 0.96014 -0.26061 136 C 17 px Ryd( 3p) 0.00389 0.49299 137 C 17 py Val( 2p) 0.96941 -0.24460 138 C 17 py Ryd( 3p) 0.00544 0.51716 139 C 17 pz Val( 2p) 0.99112 -0.17075 140 C 17 pz Ryd( 3p) 0.01413 0.55907 141 C 17 dxy Ryd( 3d) 0.00020 1.83882 142 C 17 dxz Ryd( 3d) 0.00046 2.21810 143 C 17 dyz Ryd( 3d) 0.00046 2.41216 144 C 17 dx2y2 Ryd( 3d) 0.00035 1.80755 145 C 17 dz2 Ryd( 3d) 0.00059 2.39471 146 N 18 S Cor( 1S) 1.99966 -14.24947 147 N 18 S Val( 2S) 1.59679 -0.75081 148 N 18 S Ryd( 3S) 0.00415 1.73397 149 N 18 S Ryd( 4S) 0.00000 3.91904 150 N 18 px Val( 2p) 1.09429 -0.30826 151 N 18 px Ryd( 3p) 0.00054 0.65046 152 N 18 py Val( 2p) 1.12937 -0.31171 153 N 18 py Ryd( 3p) 0.00085 0.64958 154 N 18 pz Val( 2p) 1.34542 -0.32775 155 N 18 pz Ryd( 3p) 0.00132 0.64375 156 N 18 dxy Ryd( 3d) 0.00122 1.66751 157 N 18 dxz Ryd( 3d) 0.00341 1.82700 158 N 18 dyz Ryd( 3d) 0.00376 1.97683 159 N 18 dx2y2 Ryd( 3d) 0.00126 1.63331 160 N 18 dz2 Ryd( 3d) 0.00423 1.88673 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.28905 1.99950 5.28315 0.00641 7.28905 C 2 -0.48853 1.99946 4.47440 0.01468 6.48853 H 3 0.27375 0.00000 0.72528 0.00098 0.72625 H 4 0.26948 0.00000 0.72951 0.00101 0.73052 H 5 0.28207 0.00000 0.71681 0.00113 0.71793 C 6 -0.48528 1.99946 4.47114 0.01468 6.48528 H 7 0.27074 0.00000 0.72824 0.00101 0.72926 H 8 0.27075 0.00000 0.72824 0.00101 0.72925 H 9 0.27684 0.00000 0.72219 0.00096 0.72316 C 10 -0.48853 1.99946 4.47440 0.01468 6.48853 H 11 0.28206 0.00000 0.71681 0.00113 0.71794 H 12 0.26948 0.00000 0.72952 0.00101 0.73052 H 13 0.27375 0.00000 0.72527 0.00098 0.72625 C 14 -0.35763 1.99915 4.34258 0.01589 6.35763 H 15 0.30884 0.00000 0.68973 0.00143 0.69116 H 16 0.30884 0.00000 0.68973 0.00143 0.69116 C 17 0.20871 1.99940 3.75871 0.03319 5.79129 N 18 -0.18627 1.99966 5.16587 0.02074 7.18627 ======================================================================= * Total * 1.00000 13.99608 39.87159 0.13234 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87159 ( 99.6790% of 40) Natural Minimal Basis 53.86766 ( 99.7549% of 54) Natural Rydberg Basis 0.13234 ( 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( 0.73) H 5 1S( 0.72) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.72) C 10 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 11 1S( 0.72) H 12 1S( 0.73) H 13 1S( 0.73) 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 53.68738 0.31262 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69132 ( 99.228% of 40) ================== ============================ Total Lewis 53.68738 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23952 ( 0.444% of 54) Rydberg non-Lewis 0.07310 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31262 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98448) 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 -0.2908 0.0011 0.8134 0.0002 0.0077 0.0012 0.0100 -0.0002 0.0001 0.0114 0.0086 ( 33.12%) 0.5755* C 2 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.2959 0.0142 -0.8406 -0.0367 -0.0175 0.0011 0.0223 0.0003 -0.0014 0.0278 0.0204 2. (1.98350) BD ( 1) N 1 - C 6 ( 66.64%) 0.8163* N 1 s( 25.21%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 0.0000 0.3003 -0.0023 0.4247 -0.0032 -0.6907 -0.0018 0.0061 -0.0086 -0.0121 -0.0022 0.0076 ( 33.36%) 0.5776* C 6 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.3061 -0.0147 -0.4328 -0.0208 0.7143 0.0285 0.0121 -0.0194 -0.0274 -0.0043 0.0192 3. (1.98447) BD ( 1) N 1 - C 10 ( 66.88%) 0.8178* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.8638 -0.0002 -0.0029 0.0011 0.0079 0.0012 0.0006 0.0001 -0.0001 -0.0152 0.0086 ( 33.12%) 0.5755* C 10 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.8912 -0.0394 -0.0014 0.0011 -0.0176 0.0011 -0.0002 -0.0015 -0.0002 -0.0357 0.0204 4. (1.97748) BD ( 1) N 1 - C 14 ( 64.52%) 0.8033* N 1 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 0.4907 -0.0010 0.0003 0.2806 0.0023 0.3971 0.0033 0.7228 -0.0017 0.0049 0.0090 0.0128 -0.0017 0.0102 ( 35.48%) 0.5956* C 14 s( 20.82%)p 3.80( 79.04%)d 0.01( 0.14%) 0.0000 0.4558 -0.0205 0.0000 -0.3075 -0.0083 -0.4352 -0.0117 -0.7110 -0.0268 0.0130 0.0181 0.0256 -0.0046 0.0154 5. (1.98976) BD ( 1) C 2 - H 3 ( 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 -0.2924 0.0135 -0.3614 -0.0190 -0.7194 0.0126 0.0052 0.0131 0.0110 0.0012 0.0142 ( 36.34%) 0.6028* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0057 0.0136 0.0179 6. (1.99102) BD ( 1) C 2 - H 4 ( 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 0.8568 -0.0049 0.0288 -0.0272 0.0054 -0.0010 0.0057 0.0003 0.0002 0.0193 -0.0112 ( 36.52%) 0.6043* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0228 0.0042 0.0000 7. (1.98996) BD ( 1) C 2 - H 5 ( 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 -0.3024 0.0144 -0.3963 -0.0189 0.6937 -0.0144 0.0060 -0.0129 -0.0121 0.0007 0.0126 ( 35.86%) 0.5988* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0061 0.0143 -0.0175 8. (1.99104) BD ( 1) C 6 - H 7 ( 63.55%) 0.7972* C 6 s( 26.48%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.2983 0.0138 0.8024 -0.0007 0.0341 -0.0241 -0.0142 -0.0016 0.0049 -0.0133 -0.0110 ( 36.45%) 0.6037* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0060 -0.0221 0.0035 9. (1.99104) BD ( 1) C 6 - H 8 ( 63.55%) 0.7972* C 6 s( 26.48%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.8559 -0.0052 -0.0138 0.0128 0.0342 -0.0241 -0.0027 0.0051 0.0001 0.0193 -0.0110 ( 36.45%) 0.6037* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0229 -0.0017 0.0035 10. (1.98974) BD ( 1) C 6 - H 9 ( 63.81%) 0.7988* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.2886 0.0146 -0.4082 0.0206 -0.6956 -0.0083 0.0079 0.0113 0.0160 -0.0028 0.0075 ( 36.19%) 0.6015* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0056 0.0080 0.0210 11. (1.98996) BD ( 1) C 10 - H 11 ( 64.14%) 0.8009* C 10 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.2729 -0.0226 -0.4165 0.0072 0.6941 -0.0144 0.0042 -0.0071 -0.0162 -0.0043 0.0126 ( 35.86%) 0.5988* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0115 0.0105 -0.0175 12. (1.99102) BD ( 1) C 10 - H 12 ( 63.48%) 0.7968* C 10 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.2585 -0.0240 0.8174 -0.0137 0.0045 -0.0010 -0.0077 0.0001 0.0003 -0.0186 -0.0112 ( 36.52%) 0.6043* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0116 -0.0201 0.0000 13. (1.98976) BD ( 1) C 10 - H 13 ( 63.66%) 0.7979* C 10 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.2432 -0.0224 -0.3969 0.0064 -0.7190 0.0126 0.0033 0.0060 0.0160 -0.0042 0.0141 ( 36.34%) 0.6028* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0110 0.0099 0.0179 14. (1.97039) BD ( 1) C 14 - H 15 ( 65.40%) 0.8087* C 14 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 -0.2962 0.0221 0.8053 -0.0022 -0.0388 0.0153 -0.0142 -0.0009 -0.0013 -0.0122 -0.0102 ( 34.60%) 0.5882* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0059 -0.0228 -0.0011 15. (1.97039) BD ( 1) C 14 - H 16 ( 65.40%) 0.8087* C 14 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.8580 -0.0095 -0.0104 0.0201 -0.0387 0.0153 -0.0034 -0.0009 -0.0013 0.0184 -0.0102 ( 34.60%) 0.5882* H 16 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0235 -0.0020 -0.0011 16. (1.98885) 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 -0.2828 0.0066 -0.4000 0.0093 0.6993 0.0124 0.0077 -0.0129 -0.0183 -0.0027 0.0109 ( 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 0.2163 0.0045 0.3059 0.0063 -0.5819 0.0138 0.0042 -0.0081 -0.0114 -0.0015 0.0134 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 -0.2420 -0.0193 -0.3423 -0.0272 0.5834 0.0556 0.0050 -0.0073 -0.0103 -0.0018 0.0076 ( 57.32%) 0.7571* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.2306 0.0030 0.3262 0.0042 -0.6207 -0.0063 0.0149 -0.0274 -0.0388 -0.0053 0.0333 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 0.8162 -0.0130 -0.5770 0.0092 0.0001 0.0000 -0.0052 0.0143 -0.0101 -0.0147 0.0000 ( 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 0.8148 0.0117 -0.5760 -0.0083 0.0001 0.0000 0.0115 -0.0438 0.0310 0.0325 0.0000 19. (1.96829) 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 0.4768 -0.0114 0.6745 -0.0161 0.5620 -0.0111 -0.0100 0.0033 0.0047 0.0035 0.0162 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.45( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4797 0.0078 0.6785 0.0110 0.5522 0.0075 0.0272 -0.0148 -0.0209 -0.0096 -0.0506 20. (1.99950) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99946) 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. (1.99945) CR ( 1) C 10 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 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 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99965) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0004 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 -0.2199 0.0100 -0.3110 0.0141 0.5518 -0.0213 -0.0061 0.0120 0.0169 0.0021 -0.0138 28. (0.00075) RY*( 1) N 1 s( 71.76%)p 0.10( 6.91%)d 0.30( 21.33%) 0.0000 0.0011 0.8471 -0.0030 0.0005 0.1150 0.0001 0.1179 0.0045 -0.2048 0.3001 -0.0710 -0.1748 -0.0873 -0.2829 29. (0.00075) RY*( 2) N 1 s( 0.20%)p99.99( 23.82%)d99.99( 75.98%) 0.0000 0.0001 0.0451 -0.0002 -0.0057 -0.3933 0.0041 0.2886 0.0002 -0.0109 -0.0962 -0.6625 0.4561 -0.3216 -0.0150 30. (0.00068) RY*( 3) N 1 s( 14.60%)p 0.02( 0.24%)d 5.83( 85.16%) 0.0000 0.0008 0.3814 0.0224 0.0042 -0.0218 0.0059 -0.0305 0.0016 0.0307 -0.8517 -0.0544 -0.0778 0.3009 0.1637 31. (0.00065) RY*( 4) N 1 s( 0.00%)p 1.00( 10.02%)d 8.98( 89.98%) 0.0000 0.0000 0.0004 0.0000 0.0133 0.2583 -0.0094 -0.1822 0.0000 0.0002 0.2637 -0.4261 0.3016 0.7468 0.0001 32. (0.00061) RY*( 5) N 1 s( 5.08%)p 7.70( 39.10%)d10.99( 55.82%) 0.0000 0.0008 0.2225 -0.0363 -0.0079 -0.3067 -0.0112 -0.4337 0.0086 0.3296 0.2562 -0.1786 -0.2528 -0.0903 0.6234 33. (0.00057) RY*( 6) N 1 s( 6.34%)p 0.42( 2.63%)d14.35( 91.02%) 0.0000 0.0000 0.2510 0.0209 -0.0053 0.0781 -0.0075 0.1105 -0.0196 -0.0870 0.0858 0.4832 0.6834 -0.0308 0.4488 34. (0.00040) RY*( 7) N 1 s( 1.65%)p32.40( 53.59%)d27.06( 44.76%) 0.0000 0.0004 0.1153 -0.0571 0.0061 -0.4018 0.0086 -0.5685 -0.0033 0.2261 -0.0518 0.2287 0.3238 0.0183 -0.5361 35. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 66.15%)d 0.51( 33.85%) 0.0000 0.0000 0.0003 0.0000 0.0075 -0.6631 -0.0053 0.4709 0.0000 0.0035 0.1700 0.2296 -0.1617 0.4803 -0.0006 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 0.0011 0.2494 0.0016 0.3473 -0.0033 0.8885 0.0227 0.0320 0.0470 -0.0105 -0.1215 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 -0.0017 -0.0198 -0.8894 -0.0058 -0.3446 0.0010 0.0200 -0.1985 -0.0032 0.0177 0.2097 -0.0706 39. (0.00283) RY*( 2) C 2 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0070 -0.0035 0.0001 -0.0287 -0.0007 0.0111 -0.0229 -0.9533 -0.0081 0.0132 -0.2988 0.0005 -0.0119 40. (0.00149) RY*( 3) C 2 s( 59.56%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 -0.0152 0.2383 0.0439 -0.5738 0.0001 -0.0170 -0.0556 0.0005 0.0310 -0.0995 -0.0448 41. (0.00029) RY*( 4) C 2 s( 37.65%)p 1.56( 58.67%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1776 0.0122 -0.2622 -0.0332 0.7187 -0.0011 0.0155 -0.0877 -0.0098 0.0204 -0.1278 -0.1105 42. (0.00002) RY*( 5) C 2 s( 2.46%)p 1.64( 4.03%)d37.99( 93.51%) 43. (0.00002) RY*( 6) C 2 s( 1.14%)p 7.59( 8.67%)d79.03( 90.19%) 44. (0.00001) RY*( 7) C 2 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 45. (0.00002) RY*( 8) C 2 s( 2.44%)p 1.91( 4.67%)d38.04( 92.89%) 46. (0.00002) RY*( 9) C 2 s( 2.94%)p 0.24( 0.72%)d32.75( 96.34%) 47. (0.00000) RY*(10) C 2 s( 93.70%)p 0.03( 2.37%)d 0.04( 3.93%) 48. (0.00048) RY*( 1) H 3 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0071 -0.0307 -0.0311 49. (0.00005) 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( 0.25%)p99.99( 99.75%) 52. (0.00050) RY*( 1) H 4 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0394 -0.0149 0.0028 53. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 54. (0.00006) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 55. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 56. (0.00062) RY*( 1) H 5 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0059 -0.0376 -0.0166 57. (0.00005) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 58. (0.00006) RY*( 3) H 5 s( 0.14%)p99.99( 99.86%) 59. (0.00001) RY*( 4) H 5 s( 0.09%)p99.99( 99.91%) 60. (0.00310) RY*( 1) C 6 s( 0.00%)p 1.00( 91.11%)d 0.10( 8.89%) 0.0000 0.0025 0.0058 -0.0008 0.0100 0.4388 0.0142 0.6202 0.0156 0.5773 -0.0636 0.0724 0.1023 0.0224 0.2620 61. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0169 0.7758 -0.0119 -0.5488 0.0000 -0.0001 -0.0829 0.1520 -0.1076 -0.2345 -0.0001 62. (0.00137) RY*( 3) C 6 s( 61.05%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0070 0.7813 0.0068 -0.0159 0.2076 -0.0225 0.2935 0.0344 -0.4894 0.0419 -0.0594 -0.0841 -0.0148 0.0790 63. (0.00027) RY*( 4) C 6 s( 36.53%)p 1.66( 60.48%)d 0.08( 2.99%) 0.0000 0.0170 0.5738 0.1891 0.0124 -0.2773 0.0175 -0.3921 -0.0278 0.6107 0.0374 -0.0748 -0.1058 -0.0132 0.1072 64. (0.00001) RY*( 5) C 6 s( 0.98%)p 1.21( 1.18%)d99.99( 97.84%) 65. (0.00001) RY*( 6) C 6 s( 1.18%)p 2.57( 3.02%)d81.42( 95.80%) 66. (0.00002) RY*( 7) C 6 s( 2.36%)p 1.11( 2.62%)d40.34( 95.03%) 67. (0.00001) RY*( 8) C 6 s( 0.11%)p47.70( 5.37%)d99.99( 94.51%) 68. (0.00001) RY*( 9) C 6 s( 1.96%)p 3.48( 6.82%)d46.58( 91.22%) 69. (0.00000) RY*(10) C 6 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 70. (0.00051) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0158 0.0368 -0.0215 71. (0.00005) RY*( 2) H 7 s( 0.01%)p 1.00( 99.99%) 72. (0.00005) RY*( 3) H 7 s( 0.01%)p99.99( 99.99%) 73. (0.00000) RY*( 4) H 7 s( 0.24%)p99.99( 99.76%) 74. (0.00051) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0400 -0.0026 -0.0215 75. (0.00005) RY*( 2) H 8 s( 0.01%)p 1.00( 99.99%) 76. (0.00005) RY*( 3) H 8 s( 0.01%)p99.99( 99.99%) 77. (0.00000) RY*( 4) H 8 s( 0.24%)p99.99( 99.76%) 78. (0.00046) RY*( 1) H 9 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0107 -0.0152 -0.0386 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( 0.23%)p99.99( 99.77%) 82. (0.00309) RY*( 1) C 10 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0268 -0.0017 0.0011 -0.0283 -0.0206 -0.9534 0.0009 0.0195 -0.2862 0.0176 0.0027 -0.0382 -0.0707 83. (0.00283) RY*( 2) C 10 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0072 -0.0035 -0.0007 0.0202 -0.0001 -0.0228 -0.0229 -0.9533 -0.0064 -0.2861 -0.0873 0.0048 -0.0118 84. (0.00149) RY*( 3) C 10 s( 59.57%)p 0.65( 38.83%)d 0.03( 1.60%) 0.0000 -0.0069 0.7718 0.0035 0.0464 -0.6203 0.0003 0.0334 0.0001 -0.0169 0.0194 0.0292 0.0108 0.1123 -0.0448 85. (0.00029) RY*( 4) C 10 s( 37.64%)p 1.56( 58.68%)d 0.10( 3.67%) 0.0000 0.0167 0.5870 0.1776 -0.0353 0.7650 0.0005 -0.0076 -0.0011 0.0156 0.0122 0.0226 -0.0024 0.1545 -0.1105 86. (0.00001) RY*( 5) C 10 s( 0.64%)p12.95( 8.25%)d99.99( 91.11%) 87. (0.00002) RY*( 6) C 10 s( 1.15%)p 7.56( 8.67%)d78.63( 90.18%) 88. (0.00002) RY*( 7) C 10 s( 4.41%)p 0.11( 0.48%)d21.55( 95.11%) 89. (0.00001) RY*( 8) C 10 s( 0.02%)p19.01( 0.30%)d99.99( 99.69%) 90. (0.00002) RY*( 9) C 10 s( 2.80%)p 0.24( 0.68%)d34.46( 96.52%) 91. (0.00000) RY*(10) C 10 s( 93.67%)p 0.03( 2.37%)d 0.04( 3.96%) 92. (0.00062) RY*( 1) H 11 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0334 -0.0180 -0.0166 93. (0.00005) RY*( 2) H 11 s( 0.01%)p99.99( 99.99%) 94. (0.00006) RY*( 3) H 11 s( 0.13%)p99.99( 99.87%) 95. (0.00001) RY*( 4) H 11 s( 0.09%)p99.99( 99.91%) 96. (0.00050) RY*( 1) H 12 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0272 0.0322 0.0027 97. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 98. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 99. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 100. (0.00048) RY*( 1) H 13 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0266 -0.0169 -0.0311 101. (0.00005) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 102. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 103. (0.00000) RY*( 4) H 13 s( 0.25%)p99.99( 99.75%) 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 0.0265 0.7787 -0.0187 -0.5503 0.0000 0.0001 -0.0918 -0.0969 0.0684 -0.2593 0.0000 105. (0.00324) RY*( 2) C 14 s( 0.73%)p99.99( 88.44%)d14.91( 10.83%) 0.0000 -0.0011 0.0801 0.0293 -0.0104 -0.3010 -0.0147 -0.4258 -0.0094 0.7824 0.0792 0.0529 0.0748 -0.0281 -0.3048 106. (0.00182) RY*( 3) C 14 s( 87.81%)p 0.12( 10.33%)d 0.02( 1.86%) 0.0000 0.0025 0.9370 0.0108 -0.0157 0.1785 -0.0222 0.2528 -0.0174 0.0807 0.0848 -0.0430 -0.0609 -0.0300 -0.0705 107. (0.00064) RY*( 4) C 14 s( 1.70%)p30.64( 52.03%)d27.24( 46.27%) 0.0000 0.0128 0.1263 -0.0294 0.0011 -0.2832 0.0016 -0.4009 0.0068 -0.5285 0.1035 -0.2087 -0.2955 -0.0367 -0.5655 108. (0.00038) RY*( 5) C 14 s( 1.10%)p 4.73( 5.20%)d85.38( 93.71%) 0.0000 0.0033 0.1047 -0.0019 0.0122 -0.1350 0.0011 -0.1489 0.0140 -0.1059 -0.1487 0.7938 -0.3002 -0.4115 0.1593 109. (0.00037) RY*( 6) C 14 s( 7.16%)p 4.67( 33.45%)d 8.30( 59.39%) 0.0000 0.0084 0.2674 -0.0049 0.0087 -0.2863 0.0186 -0.4216 0.0357 -0.2704 0.0502 0.0511 0.6299 0.1639 0.4063 110. (0.00004) RY*( 7) C 14 s( 0.67%)p15.46( 10.29%)d99.99( 89.04%) 111. (0.00003) RY*( 8) C 14 s( 97.35%)p 0.00( 0.17%)d 0.03( 2.48%) 112. (0.00001) RY*( 9) C 14 s( 0.33%)p24.45( 8.14%)d99.99( 91.53%) 113. (0.00001) RY*(10) C 14 s( 3.13%)p 0.40( 1.25%)d30.58( 95.63%) 114. (0.00094) RY*( 1) H 15 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 -0.0788 0.0097 0.1180 115. (0.00005) RY*( 2) H 15 s( 0.51%)p99.99( 99.49%) 116. (0.00005) RY*( 3) H 15 s( 1.28%)p77.07( 98.72%) 117. (0.00001) RY*( 4) H 15 s( 0.29%)p99.99( 99.71%) 118. (0.00094) RY*( 1) H 16 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 0.0354 -0.0711 0.1180 119. (0.00005) RY*( 2) H 16 s( 0.58%)p99.99( 99.42%) 120. (0.00005) RY*( 3) H 16 s( 1.20%)p82.17( 98.80%) 121. (0.00001) RY*( 4) H 16 s( 0.29%)p99.99( 99.71%) 122. (0.01851) RY*( 1) C 17 s( 17.98%)p 4.53( 81.39%)d 0.03( 0.63%) 0.0000 0.0440 0.4155 -0.0725 -0.0173 0.2921 -0.0244 0.4131 0.0558 -0.7442 0.0159 -0.0338 -0.0478 -0.0056 0.0506 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.44%)d 0.17( 14.56%) 0.0000 0.0000 0.0001 0.0000 -0.0193 -0.7545 0.0136 0.5334 0.0000 0.0000 -0.0829 0.2364 -0.1672 -0.2343 0.0001 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 0.0734 0.0074 0.3617 0.0105 0.5116 0.0354 0.6329 0.0817 -0.0724 -0.1024 -0.0288 -0.1754 125. (0.00086) RY*( 4) C 17 s( 67.53%)p 0.32( 21.75%)d 0.16( 10.72%) 0.0000 -0.0087 0.7568 0.3201 -0.0112 -0.2647 -0.0158 -0.3744 0.0260 0.0785 -0.1200 0.1153 0.1633 0.0425 0.2260 126. (0.00009) RY*( 5) C 17 s( 66.82%)p 0.06( 4.04%)d 0.44( 29.13%) 127. (0.00003) RY*( 6) C 17 s( 0.00%)p 1.00( 7.02%)d13.24( 92.98%) 128. (0.00002) RY*( 7) C 17 s( 27.87%)p 0.10( 2.88%)d 2.49( 69.25%) 129. (0.00001) RY*( 8) C 17 s( 2.45%)p 3.43( 8.42%)d36.37( 89.13%) 130. (0.00000) RY*( 9) C 17 s( 0.43%)p 3.74( 1.63%)d99.99( 97.94%) 131. (0.00001) RY*(10) C 17 s( 1.69%)p 4.86( 8.22%)d53.30( 90.09%) 132. (0.00222) RY*( 1) N 18 s( 72.03%)p 0.38( 27.08%)d 0.01( 0.89%) 0.0000 0.0254 0.8482 0.0180 0.0126 -0.2313 0.0179 -0.3270 -0.0290 0.3302 -0.0022 0.0302 0.0428 0.0008 -0.0782 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 0.0007 0.1391 0.0010 0.1967 -0.0033 -0.7466 0.1380 -0.2022 -0.2859 -0.0488 0.1679 134. (0.00002) RY*( 3) N 18 s( 6.62%)p12.59( 83.26%)d 1.53( 10.13%) 135. (0.00000) RY*( 4) N 18 s( 95.95%)p 0.04( 3.97%)d 0.00( 0.09%) 136. (0.00001) RY*( 5) N 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 137. (0.00000) RY*( 6) N 18 s( 0.44%)p 3.23( 1.43%)d99.99( 98.13%) 138. (0.00000) RY*( 7) N 18 s( 0.84%)p 4.80( 4.05%)d99.99( 95.11%) 139. (0.00000) RY*( 8) N 18 s( 2.27%)p 4.84( 10.97%)d38.24( 86.76%) 140. (0.00000) RY*( 9) N 18 s( 0.05%)p 5.33( 0.26%)d99.99( 99.69%) 141. (0.00000) RY*(10) N 18 s( 0.49%)p17.89( 8.76%)d99.99( 90.75%) 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 0.2908 -0.0011 -0.8134 -0.0002 -0.0077 -0.0012 -0.0100 0.0002 -0.0001 -0.0114 -0.0086 ( 66.88%) -0.8178* C 2 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 -0.2959 -0.0142 0.8406 0.0367 0.0175 -0.0011 -0.0223 -0.0003 0.0014 -0.0278 -0.0204 143. (0.01630) BD*( 1) N 1 - C 6 ( 33.36%) 0.5776* N 1 s( 25.21%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5021 -0.0001 0.0000 -0.3003 0.0023 -0.4247 0.0032 0.6907 0.0018 -0.0061 0.0086 0.0121 0.0022 -0.0076 ( 66.64%) -0.8163* C 6 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 0.3061 0.0147 0.4328 0.0208 -0.7143 -0.0285 -0.0121 0.0194 0.0274 0.0043 -0.0192 144. (0.01787) BD*( 1) N 1 - C 10 ( 33.12%) 0.5755* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.8638 0.0002 0.0029 -0.0011 -0.0079 -0.0012 -0.0006 -0.0001 0.0001 0.0152 -0.0086 ( 66.88%) -0.8178* C 10 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 0.8912 0.0394 0.0014 -0.0011 0.0176 -0.0011 0.0002 0.0015 0.0002 0.0357 -0.0204 145. (0.04329) BD*( 1) N 1 - C 14 ( 35.48%) 0.5956* N 1 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 -0.4907 0.0010 -0.0003 -0.2806 -0.0023 -0.3971 -0.0033 -0.7228 0.0017 -0.0049 -0.0090 -0.0128 0.0017 -0.0102 ( 64.52%) -0.8033* C 14 s( 20.82%)p 3.80( 79.04%)d 0.01( 0.14%) 0.0000 -0.4558 0.0205 0.0000 0.3075 0.0083 0.4352 0.0117 0.7110 0.0268 -0.0130 -0.0181 -0.0256 0.0046 -0.0154 146. (0.00412) BD*( 1) C 2 - H 3 ( 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 0.2924 -0.0135 0.3614 0.0190 0.7194 -0.0126 -0.0052 -0.0131 -0.0110 -0.0012 -0.0142 ( 63.66%) -0.7979* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0057 -0.0136 -0.0179 147. (0.00443) BD*( 1) C 2 - H 4 ( 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 -0.8568 0.0049 -0.0288 0.0272 -0.0054 0.0010 -0.0057 -0.0003 -0.0002 -0.0193 0.0112 ( 63.48%) -0.7968* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0228 -0.0042 0.0000 148. (0.00555) BD*( 1) C 2 - H 5 ( 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 0.3024 -0.0144 0.3963 0.0189 -0.6937 0.0144 -0.0060 0.0129 0.0121 -0.0007 -0.0126 ( 64.14%) -0.8009* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0061 -0.0143 0.0175 149. (0.00470) BD*( 1) C 6 - H 7 ( 36.45%) 0.6037* C 6 s( 26.48%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.2983 -0.0138 -0.8024 0.0007 -0.0341 0.0241 0.0142 0.0016 -0.0049 0.0133 0.0110 ( 63.55%) -0.7972* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0060 0.0221 -0.0035 150. (0.00470) BD*( 1) C 6 - H 8 ( 36.45%) 0.6037* C 6 s( 26.48%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.8559 0.0052 0.0138 -0.0128 -0.0342 0.0241 0.0027 -0.0051 -0.0001 -0.0193 0.0110 ( 63.55%) -0.7972* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0229 0.0017 -0.0035 151. (0.00406) BD*( 1) C 6 - H 9 ( 36.19%) 0.6015* C 6 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.2886 -0.0146 0.4082 -0.0206 0.6956 0.0083 -0.0079 -0.0113 -0.0160 0.0028 -0.0075 ( 63.81%) -0.7988* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0056 -0.0080 -0.0210 152. (0.00556) BD*( 1) C 10 - H 11 ( 35.86%) 0.5988* C 10 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.2729 0.0226 0.4165 -0.0072 -0.6941 0.0144 -0.0042 0.0071 0.0162 0.0043 -0.0126 ( 64.14%) -0.8009* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0115 -0.0105 0.0175 153. (0.00443) BD*( 1) C 10 - H 12 ( 36.52%) 0.6043* C 10 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.2585 0.0240 -0.8174 0.0137 -0.0045 0.0010 0.0077 -0.0001 -0.0003 0.0186 0.0112 ( 63.48%) -0.7968* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0116 0.0201 0.0000 154. (0.00412) BD*( 1) C 10 - H 13 ( 36.34%) 0.6028* C 10 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.2432 0.0224 0.3969 -0.0064 0.7190 -0.0126 -0.0033 -0.0060 -0.0160 0.0042 -0.0141 ( 63.66%) -0.7979* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0110 -0.0099 -0.0179 155. (0.01270) BD*( 1) C 14 - H 15 ( 34.60%) 0.5882* C 14 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 0.2962 -0.0221 -0.8053 0.0022 0.0388 -0.0153 0.0142 0.0009 0.0013 0.0122 0.0102 ( 65.40%) -0.8087* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0059 0.0228 0.0011 156. (0.01270) BD*( 1) C 14 - H 16 ( 34.60%) 0.5882* C 14 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.8580 0.0095 0.0104 -0.0201 0.0387 -0.0153 0.0034 0.0009 0.0013 -0.0184 0.0102 ( 65.40%) -0.8087* H 16 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0235 0.0020 0.0011 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 0.2828 -0.0066 0.4000 -0.0093 -0.6993 -0.0124 -0.0077 0.0129 0.0183 0.0027 -0.0109 ( 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 -0.2163 -0.0045 -0.3059 -0.0063 0.5819 -0.0138 -0.0042 0.0081 0.0114 0.0015 -0.0134 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 -0.2420 -0.0193 -0.3423 -0.0272 0.5834 0.0556 0.0050 -0.0073 -0.0103 -0.0018 0.0076 ( 42.68%) -0.6533* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.2306 0.0030 0.3262 0.0042 -0.6207 -0.0063 0.0149 -0.0274 -0.0388 -0.0053 0.0333 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 0.8162 -0.0130 -0.5770 0.0092 0.0001 0.0000 -0.0052 0.0143 -0.0101 -0.0147 0.0000 ( 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 0.8148 0.0117 -0.5760 -0.0083 0.0001 0.0000 0.0115 -0.0438 0.0310 0.0325 0.0000 160. (0.01519) 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 0.4768 -0.0114 0.6745 -0.0161 0.5620 -0.0111 -0.0100 0.0033 0.0047 0.0035 0.0162 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.45( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4797 0.0078 0.6785 0.0110 0.5522 0.0075 0.0272 -0.0148 -0.0209 -0.0096 -0.0506 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 ======================================================================================== 4. BD ( 1) N 1 - C 14 35.1 54.8 -- -- -- 143.4 234.8 1.4 17. BD ( 1) C 17 - N 18 34.3 234.7 35.3 234.7 1.0 147.2 54.7 1.5 18. BD ( 2) C 17 - N 18 34.3 234.7 90.0 324.7 90.0 90.0 324.7 90.0 19. BD ( 3) C 17 - N 18 34.3 234.7 55.7 54.7 90.0 56.5 54.7 89.2 27. LP ( 1) N 18 -- -- 34.4 234.7 -- -- -- -- 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 / 61. RY*( 2) C 6 0.95 1.60 0.035 1. BD ( 1) N 1 - C 2 / 82. RY*( 1) C 10 1.27 1.59 0.040 1. BD ( 1) N 1 - C 2 /104. RY*( 1) C 14 1.22 1.81 0.042 1. BD ( 1) N 1 - C 2 /143. BD*( 1) N 1 - C 6 0.71 0.96 0.023 1. BD ( 1) N 1 - C 2 /144. BD*( 1) N 1 - C 10 0.64 0.96 0.022 1. BD ( 1) N 1 - C 2 /145. BD*( 1) N 1 - C 14 0.56 0.94 0.021 1. BD ( 1) N 1 - C 2 /149. BD*( 1) C 6 - H 7 1.06 1.18 0.032 1. BD ( 1) N 1 - C 2 /153. BD*( 1) C 10 - H 12 1.01 1.19 0.031 1. BD ( 1) N 1 - C 2 /155. BD*( 1) C 14 - H 15 0.99 1.17 0.030 2. BD ( 1) N 1 - C 6 / 39. RY*( 2) C 2 0.82 1.60 0.032 2. BD ( 1) N 1 - C 6 / 83. RY*( 2) C 10 0.82 1.60 0.032 2. BD ( 1) N 1 - C 6 /105. RY*( 2) C 14 1.13 1.57 0.038 2. BD ( 1) N 1 - C 6 /142. BD*( 1) N 1 - C 2 0.68 0.97 0.023 2. BD ( 1) N 1 - C 6 /144. BD*( 1) N 1 - C 10 0.68 0.97 0.023 2. BD ( 1) N 1 - C 6 /145. BD*( 1) N 1 - C 14 0.71 0.94 0.023 2. BD ( 1) N 1 - C 6 /148. BD*( 1) C 2 - H 5 1.05 1.20 0.032 2. BD ( 1) N 1 - C 6 /152. BD*( 1) C 10 - H 11 1.05 1.20 0.032 2. BD ( 1) N 1 - C 6 /157. BD*( 1) C 14 - C 17 1.59 1.18 0.039 3. BD ( 1) N 1 - C 10 / 38. RY*( 1) C 2 1.27 1.59 0.040 3. BD ( 1) N 1 - C 10 / 61. RY*( 2) C 6 0.95 1.60 0.035 3. BD ( 1) N 1 - C 10 /104. RY*( 1) C 14 1.22 1.81 0.042 3. BD ( 1) N 1 - C 10 /142. BD*( 1) N 1 - C 2 0.64 0.96 0.022 3. BD ( 1) N 1 - C 10 /143. BD*( 1) N 1 - C 6 0.71 0.96 0.023 3. BD ( 1) N 1 - C 10 /145. BD*( 1) N 1 - C 14 0.56 0.94 0.021 3. BD ( 1) N 1 - C 10 /147. BD*( 1) C 2 - H 4 1.01 1.19 0.031 3. BD ( 1) N 1 - C 10 /150. BD*( 1) C 6 - H 8 1.06 1.18 0.032 3. BD ( 1) N 1 - C 10 /156. BD*( 1) C 14 - H 16 0.99 1.17 0.030 4. BD ( 1) N 1 - C 14 / 39. RY*( 2) C 2 0.86 1.60 0.033 4. BD ( 1) N 1 - C 14 / 60. RY*( 1) C 6 1.30 1.60 0.041 4. BD ( 1) N 1 - C 14 / 83. RY*( 2) C 10 0.86 1.60 0.033 4. BD ( 1) N 1 - C 14 /124. RY*( 3) C 17 0.61 1.62 0.028 4. BD ( 1) N 1 - C 14 /142. BD*( 1) N 1 - C 2 0.53 0.97 0.020 4. BD ( 1) N 1 - C 14 /144. BD*( 1) N 1 - C 10 0.53 0.97 0.020 4. BD ( 1) N 1 - C 14 /146. BD*( 1) C 2 - H 3 0.95 1.19 0.030 4. BD ( 1) N 1 - C 14 /151. BD*( 1) C 6 - H 9 0.97 1.19 0.031 4. BD ( 1) N 1 - C 14 /154. BD*( 1) C 10 - H 13 0.95 1.19 0.030 4. BD ( 1) N 1 - C 14 /158. BD*( 1) C 17 - N 18 2.06 1.64 0.052 4. BD ( 1) N 1 - C 14 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 5. BD ( 1) C 2 - H 3 /145. BD*( 1) N 1 - C 14 3.00 0.74 0.042 6. BD ( 1) C 2 - H 4 /144. BD*( 1) N 1 - C 10 2.59 0.77 0.040 7. BD ( 1) C 2 - H 5 /143. BD*( 1) N 1 - C 6 2.58 0.76 0.040 8. BD ( 1) C 6 - H 7 /142. BD*( 1) N 1 - C 2 2.55 0.77 0.040 9. BD ( 1) C 6 - H 8 /144. BD*( 1) N 1 - C 10 2.55 0.77 0.040 10. BD ( 1) C 6 - H 9 /145. BD*( 1) N 1 - C 14 2.64 0.74 0.040 11. BD ( 1) C 10 - H 11 /143. BD*( 1) N 1 - C 6 2.58 0.76 0.040 12. BD ( 1) C 10 - H 12 /142. BD*( 1) N 1 - C 2 2.59 0.77 0.040 13. BD ( 1) C 10 - H 13 /145. BD*( 1) N 1 - C 14 3.00 0.74 0.042 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 /142. BD*( 1) N 1 - C 2 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 /144. BD*( 1) N 1 - C 10 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 /143. BD*( 1) N 1 - C 6 1.54 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 1.69 0.026 19. BD ( 3) C 17 - N 18 /145. BD*( 1) N 1 - 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) N 1 / 40. RY*( 3) C 2 0.78 15.39 0.098 20. CR ( 1) N 1 / 62. RY*( 3) C 6 0.76 15.43 0.097 20. CR ( 1) N 1 / 84. RY*( 3) C 10 0.78 15.39 0.098 21. CR ( 1) C 2 / 48. RY*( 1) H 3 0.54 10.76 0.068 21. CR ( 1) C 2 / 52. RY*( 1) H 4 0.53 10.76 0.068 21. CR ( 1) C 2 / 56. RY*( 1) H 5 0.62 10.81 0.073 22. CR ( 1) C 6 / 70. RY*( 1) H 7 0.54 10.77 0.068 22. CR ( 1) C 6 / 74. RY*( 1) H 8 0.54 10.77 0.068 22. CR ( 1) C 6 / 78. RY*( 1) H 9 0.55 10.76 0.069 23. CR ( 1) C 10 / 92. RY*( 1) H 11 0.62 10.81 0.073 23. CR ( 1) C 10 / 96. RY*( 1) H 12 0.53 10.76 0.068 23. CR ( 1) C 10 /100. RY*( 1) H 13 0.54 10.76 0.068 24. CR ( 1) C 14 / 36. RY*( 9) N 1 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) N 1 - C 2 1.98448 -0.92011 82(v),104(v),149(v),153(v) 155(v),61(v),143(g),144(g) 145(g) 2. BD ( 1) N 1 - C 6 1.98350 -0.92278 157(v),105(v),148(v),152(v) 83(v),39(v),145(g),142(g) 144(g) 3. BD ( 1) N 1 - C 10 1.98447 -0.92011 38(v),104(v),150(v),147(v) 156(v),61(v),143(g),142(g) 145(g) 4. BD ( 1) N 1 - C 14 1.97748 -0.92423 160(v),158(v),60(v),151(v) 154(v),146(v),39(v),83(v) 124(v),144(g),142(g) 5. BD ( 1) C 2 - H 3 1.98976 -0.72136 145(v) 6. BD ( 1) C 2 - H 4 1.99102 -0.72199 144(v) 7. BD ( 1) C 2 - H 5 1.98996 -0.72016 143(v) 8. BD ( 1) C 6 - H 7 1.99104 -0.72680 142(v) 9. BD ( 1) C 6 - H 8 1.99104 -0.72680 144(v) 10. BD ( 1) C 6 - H 9 1.98974 -0.72526 145(v) 11. BD ( 1) C 10 - H 11 1.98996 -0.72016 143(v) 12. BD ( 1) C 10 - H 12 1.99102 -0.72199 142(v) 13. BD ( 1) C 10 - H 13 1.98976 -0.72136 145(v) 14. BD ( 1) C 14 - H 15 1.97039 -0.74001 159(v),158(v),142(v),123(v) 160(v),157(g) 15. BD ( 1) C 14 - H 16 1.97039 -0.74002 159(v),158(v),144(v),123(v) 160(v),157(g) 16. BD ( 1) C 14 - C 17 1.98885 -0.91559 158(g),132(v),143(v),156(g) 155(g) 17. BD ( 1) C 17 - N 18 1.99595 -1.21724 157(g),122(g),106(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50922 155(v),156(v) 19. BD ( 3) C 17 - N 18 1.96829 -0.50996 145(v),156(v),155(v),107(v) 20. CR ( 1) N 1 1.99950 -14.50021 40(v),84(v),62(v) 21. CR ( 1) C 2 1.99945 -10.30163 56(v),48(v),52(v) 22. CR ( 1) C 6 1.99946 -10.30707 78(v),70(v),74(v) 23. CR ( 1) C 10 1.99945 -10.30163 92(v),100(v),96(v) 24. CR ( 1) C 14 1.99915 -10.34249 158(v),122(v),36(v),114(v) 118(v) 25. CR ( 1) C 17 1.99940 -10.27371 105(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25135 122(v),157(v) 27. LP ( 1) N 18 1.96784 -0.68176 122(v),157(v),126(v) 28. RY*( 1) N 1 0.00075 1.51354 29. RY*( 2) N 1 0.00075 1.57196 30. RY*( 3) N 1 0.00068 1.71914 31. RY*( 4) N 1 0.00065 1.94736 32. RY*( 5) N 1 0.00061 1.73013 33. RY*( 6) N 1 0.00057 2.03450 34. RY*( 7) N 1 0.00040 1.26530 35. RY*( 8) N 1 0.00022 1.12450 36. RY*( 9) N 1 0.00021 0.77737 37. RY*( 10) N 1 0.00001 3.81908 38. RY*( 1) C 2 0.00309 0.66729 39. RY*( 2) C 2 0.00283 0.67230 40. RY*( 3) C 2 0.00149 0.89009 41. RY*( 4) C 2 0.00029 0.83120 42. RY*( 5) C 2 0.00002 1.91410 43. RY*( 6) C 2 0.00002 1.93621 44. RY*( 7) C 2 0.00001 2.10359 45. RY*( 8) C 2 0.00002 2.07404 46. RY*( 9) C 2 0.00002 2.16763 47. RY*( 10) C 2 0.00000 3.83531 48. RY*( 1) H 3 0.00048 0.46249 49. RY*( 2) H 3 0.00005 2.15370 50. RY*( 3) H 3 0.00005 2.15887 51. RY*( 4) H 3 0.00000 2.76654 52. RY*( 1) H 4 0.00050 0.46295 53. RY*( 2) H 4 0.00005 2.14744 54. RY*( 3) H 4 0.00006 2.16338 55. RY*( 4) H 4 0.00000 2.76595 56. RY*( 1) H 5 0.00062 0.50556 57. RY*( 2) H 5 0.00005 2.16423 58. RY*( 3) H 5 0.00006 2.18634 59. RY*( 4) H 5 0.00001 2.75524 60. RY*( 1) C 6 0.00310 0.67155 61. RY*( 2) C 6 0.00304 0.67763 62. RY*( 3) C 6 0.00137 0.93125 63. RY*( 4) C 6 0.00027 0.82953 64. RY*( 5) C 6 0.00001 2.00036 65. RY*( 6) C 6 0.00001 1.92981 66. RY*( 7) C 6 0.00002 2.03048 67. RY*( 8) C 6 0.00001 2.15627 68. RY*( 9) C 6 0.00001 2.00539 69. RY*( 10) C 6 0.00000 3.86304 70. RY*( 1) H 7 0.00051 0.46155 71. RY*( 2) H 7 0.00005 2.15329 72. RY*( 3) H 7 0.00005 2.15242 73. RY*( 4) H 7 0.00000 2.75747 74. RY*( 1) H 8 0.00051 0.46153 75. RY*( 2) H 8 0.00005 2.15362 76. RY*( 3) H 8 0.00005 2.15211 77. RY*( 4) H 8 0.00000 2.75748 78. RY*( 1) H 9 0.00046 0.45759 79. RY*( 2) H 9 0.00005 2.15759 80. RY*( 3) H 9 0.00005 2.15610 81. RY*( 4) H 9 0.00000 2.76451 82. RY*( 1) C 10 0.00309 0.66728 83. RY*( 2) C 10 0.00283 0.67229 84. RY*( 3) C 10 0.00149 0.89019 85. RY*( 4) C 10 0.00029 0.83110 86. RY*( 5) C 10 0.00001 1.88701 87. RY*( 6) C 10 0.00002 1.93679 88. RY*( 7) C 10 0.00002 2.10453 89. RY*( 8) C 10 0.00001 2.10412 90. RY*( 9) C 10 0.00002 2.16405 91. RY*( 10) C 10 0.00000 3.83441 92. RY*( 1) H 11 0.00062 0.50561 93. RY*( 2) H 11 0.00005 2.16421 94. RY*( 3) H 11 0.00006 2.18650 95. RY*( 4) H 11 0.00001 2.75517 96. RY*( 1) H 12 0.00050 0.46296 97. RY*( 2) H 12 0.00005 2.14742 98. RY*( 3) H 12 0.00006 2.16337 99. RY*( 4) H 12 0.00000 2.76596 100. RY*( 1) H 13 0.00048 0.46248 101. RY*( 2) H 13 0.00005 2.15364 102. RY*( 3) H 13 0.00005 2.15895 103. RY*( 4) H 13 0.00000 2.76651 104. RY*( 1) C 14 0.00384 0.88521 105. RY*( 2) C 14 0.00324 0.64941 106. RY*( 3) C 14 0.00182 1.19147 107. RY*( 4) C 14 0.00064 1.18474 108. RY*( 5) C 14 0.00038 1.86306 109. RY*( 6) C 14 0.00037 1.41551 110. RY*( 7) C 14 0.00004 1.99908 111. RY*( 8) C 14 0.00003 4.09675 112. RY*( 9) C 14 0.00001 1.97825 113. RY*( 10) C 14 0.00001 1.98948 114. RY*( 1) H 15 0.00094 0.47818 115. RY*( 2) H 15 0.00005 2.19083 116. RY*( 3) H 15 0.00005 2.15945 117. RY*( 4) H 15 0.00001 2.74346 118. RY*( 1) H 16 0.00094 0.47816 119. RY*( 2) H 16 0.00005 2.19009 120. RY*( 3) H 16 0.00005 2.16015 121. RY*( 4) H 16 0.00001 2.74348 122. RY*( 1) C 17 0.01851 0.52131 123. RY*( 2) C 17 0.00266 0.70693 124. RY*( 3) C 17 0.00211 0.69742 125. RY*( 4) C 17 0.00086 0.93509 126. RY*( 5) C 17 0.00009 3.80460 127. RY*( 6) C 17 0.00003 1.72171 128. RY*( 7) C 17 0.00002 2.63481 129. RY*( 8) C 17 0.00001 1.95516 130. RY*( 9) C 17 0.00000 1.74457 131. RY*( 10) C 17 0.00001 1.93018 132. RY*( 1) N 18 0.00222 1.54142 133. RY*( 2) N 18 0.00016 1.12183 134. RY*( 3) N 18 0.00002 0.98141 135. RY*( 4) N 18 0.00000 3.81139 136. RY*( 5) N 18 0.00001 0.64923 137. RY*( 6) N 18 0.00000 1.62967 138. RY*( 7) N 18 0.00000 1.71523 139. RY*( 8) N 18 0.00000 1.79858 140. RY*( 9) N 18 0.00000 1.62846 141. RY*( 10) N 18 0.00000 1.69560 142. BD*( 1) N 1 - C 2 0.01787 0.04438 143. BD*( 1) N 1 - C 6 0.01630 0.04337 144. BD*( 1) N 1 - C 10 0.01787 0.04438 145. BD*( 1) N 1 - C 14 0.04329 0.01939 146. BD*( 1) C 2 - H 3 0.00412 0.26947 147. BD*( 1) C 2 - H 4 0.00443 0.26686 148. BD*( 1) C 2 - H 5 0.00555 0.27687 149. BD*( 1) C 6 - H 7 0.00470 0.26294 150. BD*( 1) C 6 - H 8 0.00470 0.26295 151. BD*( 1) C 6 - H 9 0.00406 0.26672 152. BD*( 1) C 10 - H 11 0.00556 0.27686 153. BD*( 1) C 10 - H 12 0.00443 0.26686 154. BD*( 1) C 10 - H 13 0.00412 0.26947 155. BD*( 1) C 14 - H 15 0.01270 0.24911 156. BD*( 1) C 14 - H 16 0.01270 0.24913 157. BD*( 1) C 14 - C 17 0.02336 0.25337 158. BD*( 1) C 17 - N 18 0.00989 0.71775 159. BD*( 2) C 17 - N 18 0.02867 -0.07048 160. BD*( 3) C 17 - N 18 0.01519 -0.07044 ------------------------------- Total Lewis 53.68738 ( 99.4211%) Valence non-Lewis 0.23952 ( 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-137|SP|RB3LYP|6-31G(d,p)|C5H11N2(1+)|DAW11| 18-Nov-2013|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectiv ity int=ultrafine scf=conver=9||N(CH3)CH2CN MO||1,1|N,0,-0.50624485,-1 .67612282,0.00725349|C,0,0.00086735,-3.10245029,-0.01514777|H,0,-0.362 38022,-3.58018767,-0.92471624|H,0,1.09122364,-3.08886577,-0.0087038|H, 0,-0.3755693,-3.62718943,0.86252378|C,0,0.01762893,-0.93535528,-1.2018 4197|H,0,-0.35371022,0.08961084,-1.18008386|H,0,1.10775209,-0.94382129 ,-1.18003348|H,0,-0.34019097,-1.44140035,-2.09812835|C,0,-2.0200263,-1 .67369379,-0.01540467|H,0,-2.38929211,-2.2025962,0.86282313|H,0,-2.370 77259,-0.64120347,-0.01012464|H,0,-2.34917819,-2.17641395,-0.92449408| C,0,0.00075584,-0.95862107,1.25530898|H,0,-0.3578623,0.07370791,1.2159 109|H,0,1.09357945,-0.95210933,1.2160703|C,0,-0.45994808,-1.61024929,2 .47778906|N,0,-0.8371942,-2.14371426,3.43577042||Version=EM64W-G09RevD .01|HF=-306.393761|RMSD=4.973e-010|Dipole=0.3809012,0.5384903,-2.16984 55|Quadrupole=0.5270139,7.4841176,-8.0111315,1.6862936,2.5438056,5.231 4724|PG=C01 [X(C5H11N2)]||@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 17:15:00 2013.