Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4376. 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 21-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Tuesday 21.10.14\MOM_NCH33C H2CN_MOs.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; --------------------- [N(CH3)3(CH2CN)]+ MOs --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.9748 0.73932 -0.00005 H 2.02684 1.36 -0.89502 H 2.02685 1.3601 0.89485 H 2.7916 0.01801 -0.00002 C 0.586 -0.88696 -1.23741 H 1.41755 -1.59093 -1.21601 H -0.3624 -1.42349 -1.23352 H 0.65657 -0.25039 -2.11995 C 0.58603 -0.88685 1.2375 H 0.65663 -0.25019 2.11997 H -0.36239 -1.42336 1.23368 H 1.41757 -1.59083 1.21613 N 0.66691 -0.01851 0. C -0.46838 1.00181 -0.00003 H -0.35391 1.62851 -0.88881 H -0.35391 1.62856 0.88871 C -1.77684 0.35429 0. N -2.80557 -0.18088 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.974803 0.739322 -0.000049 2 1 0 2.026836 1.360000 -0.895016 3 1 0 2.026849 1.360095 0.894851 4 1 0 2.791600 0.018009 -0.000016 5 6 0 0.586002 -0.886963 -1.237413 6 1 0 1.417552 -1.590932 -1.216010 7 1 0 -0.362403 -1.423490 -1.233524 8 1 0 0.656573 -0.250385 -2.119949 9 6 0 0.586027 -0.886848 1.237496 10 1 0 0.656633 -0.250191 2.119971 11 1 0 -0.362386 -1.423364 1.233682 12 1 0 1.417567 -1.590832 1.216134 13 7 0 0.666910 -0.018505 0.000000 14 6 0 -0.468383 1.001815 -0.000032 15 1 0 -0.353913 1.628508 -0.888811 16 1 0 -0.353910 1.628565 0.888706 17 6 0 -1.776842 0.354290 -0.000003 18 7 0 -2.805573 -0.180877 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090373 0.000000 3 H 1.090373 1.789867 0.000000 4 H 1.089701 1.785169 1.785168 0.000000 5 C 2.470757 2.691111 3.416410 2.686035 0.000000 6 H 2.686852 3.030225 3.679068 2.440356 1.089728 7 H 3.414931 3.683866 4.241091 3.680651 1.089656 8 H 2.685373 2.443650 3.682435 3.020677 1.090450 9 C 2.470758 3.416411 2.691120 2.686029 2.474909 10 H 2.685367 3.682434 2.443652 3.020656 3.417967 11 H 3.414931 4.241091 3.683869 3.680651 2.700644 12 H 2.686862 3.679072 3.030250 2.440360 2.684553 13 N 1.511584 2.133244 2.133244 2.125003 1.513921 14 C 2.457247 2.674960 2.674951 3.405196 2.492052 15 H 2.646407 2.395851 2.986892 3.643887 2.707869 16 H 2.646422 2.986929 2.395857 3.643892 3.425157 17 C 3.771351 4.034906 4.034907 4.580802 2.941925 18 N 4.868138 5.150489 5.150501 5.600705 3.678658 6 7 8 9 10 6 H 0.000000 7 H 1.787900 0.000000 8 H 1.786970 1.788921 0.000000 9 C 2.684559 2.700637 3.417967 0.000000 10 H 3.674964 3.696078 4.239921 1.090450 0.000000 11 H 3.032697 2.467206 3.696079 1.089656 1.788922 12 H 2.432144 3.032675 3.674964 1.089728 1.786970 13 N 2.124776 2.134256 2.132619 1.513921 2.132619 14 C 3.428949 2.723020 2.706951 2.492048 2.706953 15 H 3.689166 3.071416 2.463133 3.425154 3.688290 16 H 4.234746 3.717388 3.688298 2.707848 2.463115 17 C 3.932775 2.585094 3.283491 2.941934 3.283518 18 N 4.615379 3.005785 4.060230 3.678688 4.060290 11 12 13 14 15 11 H 0.000000 12 H 1.787899 0.000000 13 N 2.134256 2.124777 0.000000 14 C 2.723009 3.428948 1.526415 0.000000 15 H 3.717387 4.234747 2.131834 1.093515 0.000000 16 H 3.071376 3.689154 2.131833 1.093515 1.777517 17 C 2.585096 3.932777 2.472024 1.459915 2.106736 18 N 3.005813 4.615394 3.476277 2.619393 3.174035 16 17 18 16 H 0.000000 17 C 2.106731 0.000000 18 N 3.174040 1.159608 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.974803 0.739322 -0.000049 2 1 0 2.026836 1.360000 -0.895016 3 1 0 2.026849 1.360095 0.894851 4 1 0 2.791600 0.018009 -0.000016 5 6 0 0.586002 -0.886963 -1.237413 6 1 0 1.417552 -1.590932 -1.216010 7 1 0 -0.362403 -1.423490 -1.233524 8 1 0 0.656573 -0.250385 -2.119949 9 6 0 0.586027 -0.886848 1.237496 10 1 0 0.656633 -0.250191 2.119971 11 1 0 -0.362386 -1.423364 1.233682 12 1 0 1.417567 -1.590832 1.216134 13 7 0 0.666910 -0.018505 0.000000 14 6 0 -0.468383 1.001815 -0.000032 15 1 0 -0.353913 1.628508 -0.888811 16 1 0 -0.353910 1.628565 0.888706 17 6 0 -1.776842 0.354290 -0.000003 18 7 0 -2.805573 -0.180877 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764794 1.7563966 1.7396640 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 315.9037418351 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) = -306.393770344 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 -10.47140 -10.42986 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40308 -1.21469 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66918 -0.65224 -0.61721 -0.60855 Alpha occ. eigenvalues -- -0.60035 -0.59333 -0.59176 -0.59113 -0.52555 Alpha occ. eigenvalues -- -0.50892 -0.50048 Alpha virt. eigenvalues -- -0.18183 -0.14118 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07106 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02098 -0.02022 -0.01673 0.00413 0.01289 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03897 0.17189 0.27893 Alpha virt. eigenvalues -- 0.27957 0.28842 0.29388 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41894 0.44265 0.47139 0.49039 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54755 0.57854 0.58819 Alpha virt. eigenvalues -- 0.60940 0.61922 0.63651 0.64205 0.66895 Alpha virt. eigenvalues -- 0.68196 0.68246 0.69543 0.71482 0.72656 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77622 0.77826 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99769 1.02748 1.09792 Alpha virt. eigenvalues -- 1.24654 1.25278 1.26102 1.26315 1.29061 Alpha virt. eigenvalues -- 1.30688 1.34489 1.37103 1.45170 1.52359 Alpha virt. eigenvalues -- 1.55024 1.60003 1.60935 1.61380 1.63369 Alpha virt. eigenvalues -- 1.65751 1.66701 1.68694 1.68960 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81554 1.82006 1.82652 1.83825 Alpha virt. eigenvalues -- 1.86022 1.86804 1.89079 1.89090 1.90519 Alpha virt. eigenvalues -- 1.90877 1.92029 1.94659 1.97167 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16831 2.20413 2.21350 Alpha virt. eigenvalues -- 2.31452 2.38771 2.40793 2.43290 2.43654 Alpha virt. eigenvalues -- 2.45539 2.46558 2.47906 2.49435 2.53354 Alpha virt. eigenvalues -- 2.61614 2.65558 2.67044 2.67454 2.71160 Alpha virt. eigenvalues -- 2.71234 2.73173 2.76833 2.80023 2.94406 Alpha virt. eigenvalues -- 2.99816 3.03128 3.03354 3.15006 3.19424 Alpha virt. eigenvalues -- 3.20226 3.21975 3.22348 3.23271 3.29897 Alpha virt. eigenvalues -- 3.31096 3.90474 3.97323 4.09728 4.30693 Alpha virt. eigenvalues -- 4.32287 4.33551 4.54453 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66835 -14.51515 -10.47140 -10.42986 -10.42456 1 1 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00001 2 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00001 3 2PX -0.00024 0.00000 0.00007 -0.00083 0.00000 4 2PY -0.00014 0.00000 -0.00002 -0.00041 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 6 3S -0.00008 -0.00002 0.00035 -0.01613 0.00003 7 3PX -0.00001 0.00000 -0.00008 0.00153 0.00000 8 3PY 0.00004 0.00001 0.00051 0.00048 -0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00159 10 4XX 0.00022 0.00000 0.00001 -0.00892 0.00000 11 4YY 0.00007 0.00000 -0.00002 -0.00881 0.00000 12 4ZZ 0.00001 0.00000 -0.00006 -0.00877 0.00000 13 4XY 0.00013 0.00000 -0.00008 -0.00009 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00009 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 16 2 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00014 17 2S -0.00004 0.00000 -0.00039 0.00250 0.00071 18 3PX 0.00004 0.00000 0.00003 -0.00007 0.00000 19 3PY 0.00003 0.00000 -0.00002 0.00008 -0.00005 20 3PZ -0.00001 0.00000 -0.00002 -0.00016 -0.00003 21 3 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00014 22 2S -0.00004 0.00000 -0.00039 0.00250 -0.00071 23 3PX 0.00004 0.00000 0.00003 -0.00007 0.00000 24 3PY 0.00003 0.00000 -0.00002 0.00008 0.00005 25 3PZ 0.00001 0.00000 0.00002 0.00016 -0.00003 26 4 H 1S -0.00002 0.00000 0.00003 -0.00006 0.00000 27 2S -0.00003 0.00001 0.00016 0.00227 -0.00001 28 3PX 0.00006 0.00000 -0.00001 0.00008 0.00000 29 3PY 0.00002 0.00000 -0.00003 -0.00017 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 31 5 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.69378 32 2S -0.00002 -0.00002 -0.00046 -0.00045 -0.03513 33 2PX 0.00002 0.00000 0.00008 -0.00012 -0.00005 34 2PY 0.00015 0.00000 -0.00014 -0.00009 -0.00034 35 2PZ 0.00021 0.00000 0.00000 -0.00001 -0.00060 36 3S -0.00024 0.00011 0.00171 0.00149 0.01204 37 3PX -0.00001 -0.00004 -0.00091 0.00125 0.00000 38 3PY -0.00003 0.00003 0.00119 0.00095 -0.00002 39 3PZ -0.00008 0.00002 0.00020 0.00015 0.00158 40 4XX 0.00001 -0.00001 -0.00014 -0.00009 0.00606 41 4YY 0.00010 -0.00001 -0.00007 -0.00006 0.00608 42 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 0.00624 43 4XY 0.00001 0.00000 -0.00009 0.00008 0.00000 44 4XZ 0.00001 0.00000 -0.00004 0.00006 0.00000 45 4YZ 0.00014 0.00000 0.00006 0.00005 0.00004 46 6 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00006 47 2S -0.00003 0.00001 0.00063 -0.00039 -0.00206 48 3PX 0.00001 0.00000 -0.00003 -0.00007 -0.00008 49 3PY -0.00004 0.00000 0.00001 -0.00006 0.00008 50 3PZ -0.00004 0.00000 0.00000 0.00000 -0.00009 51 7 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00005 52 2S -0.00001 -0.00004 -0.00035 0.00077 -0.00211 53 3PX -0.00002 -0.00001 0.00007 0.00003 0.00009 54 3PY -0.00003 0.00000 -0.00009 0.00001 0.00006 55 3PZ -0.00004 0.00000 -0.00001 -0.00001 -0.00009 56 8 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00008 57 2S -0.00005 -0.00001 -0.00043 -0.00049 -0.00131 58 3PX 0.00000 0.00000 0.00006 -0.00008 -0.00001 59 3PY -0.00002 0.00000 -0.00006 -0.00004 -0.00012 60 3PZ -0.00005 0.00000 -0.00002 -0.00002 0.00008 61 9 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.71053 62 2S -0.00002 -0.00002 -0.00046 -0.00045 0.03596 63 2PX 0.00002 0.00000 0.00008 -0.00012 0.00006 64 2PY 0.00015 0.00000 -0.00014 -0.00009 0.00035 65 2PZ -0.00021 0.00000 0.00000 0.00001 -0.00061 66 3S -0.00024 0.00011 0.00171 0.00149 -0.01228 67 3PX -0.00001 -0.00004 -0.00091 0.00125 0.00000 68 3PY -0.00003 0.00003 0.00119 0.00095 0.00000 69 3PZ 0.00008 -0.00002 -0.00020 -0.00015 0.00158 70 4XX 0.00001 -0.00001 -0.00014 -0.00009 -0.00622 71 4YY 0.00010 -0.00001 -0.00007 -0.00006 -0.00624 72 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 -0.00639 73 4XY 0.00001 0.00000 -0.00009 0.00008 0.00000 74 4XZ -0.00001 0.00000 0.00004 -0.00006 0.00000 75 4YZ 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56 8 H 1S 0.52550 57 2S 0.27896 58 3PX 0.00230 59 3PY 0.00337 60 3PZ 0.00620 61 9 C 1S 1.99208 62 2S 0.69457 63 2PX 0.77305 64 2PY 0.69679 65 2PZ 0.62061 66 3S 0.61495 67 3PX 0.36046 68 3PY 0.27317 69 3PZ 0.18361 70 4XX -0.00812 71 4YY -0.01194 72 4ZZ -0.00597 73 4XY 0.00944 74 4XZ 0.00185 75 4YZ 0.01366 76 10 H 1S 0.52550 77 2S 0.27896 78 3PX 0.00230 79 3PY 0.00337 80 3PZ 0.00620 81 11 H 1S 0.52216 82 2S 0.26126 83 3PX 0.00679 84 3PY 0.00368 85 3PZ 0.00165 86 12 H 1S 0.52489 87 2S 0.27569 88 3PX 0.00546 89 3PY 0.00480 90 3PZ 0.00164 91 13 N 1S 1.99180 92 2S 0.78079 93 2PX 0.81236 94 2PY 0.81929 95 2PZ 0.83212 96 3S 0.89658 97 3PX 0.41731 98 3PY 0.41572 99 3PZ 0.42413 100 4XX -0.00354 101 4YY -0.00515 102 4ZZ -0.00294 103 4XY 0.01279 104 4XZ 0.00790 105 4YZ 0.01193 106 14 C 1S 1.99236 107 2S 0.69445 108 2PX 0.62611 109 2PY 0.67480 110 2PZ 0.78778 111 3S 0.55970 112 3PX 0.16435 113 3PY 0.20937 114 3PZ 0.36891 115 4XX -0.00158 116 4YY -0.00992 117 4ZZ -0.00827 118 4XY 0.01531 119 4XZ 0.00440 120 4YZ 0.01102 121 15 H 1S 0.51998 122 2S 0.24853 123 3PX 0.00159 124 3PY 0.00416 125 3PZ 0.00619 126 16 H 1S 0.51998 127 2S 0.24853 128 3PX 0.00159 129 3PY 0.00416 130 3PZ 0.00619 131 17 C 1S 1.99209 132 2S 0.72393 133 2PX 0.76743 134 2PY 0.65637 135 2PZ 0.60709 136 3S 0.33042 137 3PX -0.00517 138 3PY 0.24529 139 3PZ 0.33939 140 4XX 0.00946 141 4YY -0.01759 142 4ZZ -0.02719 143 4XY 0.01019 144 4XZ 0.01044 145 4YZ 0.00368 146 18 N 1S 1.99293 147 2S 0.85931 148 2PX 0.87996 149 2PY 0.69035 150 2PZ 0.65763 151 3S 1.18703 152 3PX 0.39493 153 3PY 0.37654 154 3PZ 0.37853 155 4XX -0.01174 156 4YY -0.01693 157 4ZZ -0.02106 158 4XY 0.01243 159 4XZ 0.01164 160 4YZ 0.00291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926278 0.389363 0.389362 0.391934 -0.043504 -0.002937 2 H 0.389363 0.495972 -0.023097 -0.022247 -0.002932 -0.000404 3 H 0.389362 -0.023097 0.495972 -0.022247 0.003738 0.000032 4 H 0.391934 -0.022247 -0.022247 0.488262 -0.003009 0.002964 5 C -0.043504 -0.002932 0.003738 -0.003009 4.953200 0.389957 6 H -0.002937 -0.000404 0.000032 0.002964 0.389957 0.490790 7 H 0.003515 0.000025 -0.000174 -0.000007 0.387881 -0.020527 8 H -0.002728 0.003107 0.000012 -0.000379 0.388591 -0.022780 9 C -0.043504 0.003738 -0.002932 -0.003009 -0.044229 -0.003286 10 H -0.002728 0.000012 0.003107 -0.000379 0.003662 0.000030 11 H 0.003515 -0.000174 0.000025 -0.000007 -0.002681 -0.000363 12 H -0.002937 0.000032 -0.000404 0.002964 -0.003286 0.003276 13 N 0.234952 -0.028732 -0.028732 -0.028039 0.229806 -0.028158 14 C -0.045878 -0.003098 -0.003098 0.003615 -0.042348 0.003877 15 H -0.002246 0.003455 -0.000471 -0.000018 -0.002917 -0.000047 16 H -0.002247 -0.000471 0.003455 -0.000018 0.003578 -0.000144 17 C 0.004183 0.000126 0.000126 -0.000215 -0.005724 0.000176 18 N -0.000043 0.000001 0.000001 0.000000 -0.001584 0.000025 7 8 9 10 11 12 1 C 0.003515 -0.002728 -0.043504 -0.002728 0.003515 -0.002937 2 H 0.000025 0.003107 0.003738 0.000012 -0.000174 0.000032 3 H -0.000174 0.000012 -0.002932 0.003107 0.000025 -0.000404 4 H -0.000007 -0.000379 -0.003009 -0.000379 -0.000007 0.002964 5 C 0.387881 0.388591 -0.044229 0.003662 -0.002681 -0.003286 6 H -0.020527 -0.022780 -0.003286 0.000030 -0.000363 0.003276 7 H 0.469172 -0.021638 -0.002681 0.000029 0.002658 -0.000363 8 H -0.021638 0.497750 0.003662 -0.000188 0.000029 0.000030 9 C -0.002681 0.003662 4.953200 0.388591 0.387881 0.389957 10 H 0.000029 -0.000188 0.388591 0.497750 -0.021638 -0.022780 11 H 0.002658 0.000029 0.387881 -0.021638 0.469173 -0.020527 12 H -0.000363 0.000030 0.389957 -0.022780 -0.020527 0.490790 13 N -0.027977 -0.029739 0.229806 -0.029739 -0.027977 -0.028158 14 C -0.006128 -0.001304 -0.042348 -0.001304 -0.006128 0.003877 15 H -0.000257 0.003118 0.003578 0.000016 0.000103 -0.000144 16 H 0.000103 0.000016 -0.002917 0.003119 -0.000257 -0.000047 17 C 0.009689 -0.001203 -0.005724 -0.001203 0.009689 0.000176 18 N 0.002227 -0.000019 -0.001584 -0.000019 0.002227 0.000025 13 14 15 16 17 18 1 C 0.234952 -0.045878 -0.002246 -0.002247 0.004183 -0.000043 2 H -0.028732 -0.003098 0.003455 -0.000471 0.000126 0.000001 3 H -0.028732 -0.003098 -0.000471 0.003455 0.000126 0.000001 4 H -0.028039 0.003615 -0.000018 -0.000018 -0.000215 0.000000 5 C 0.229806 -0.042348 -0.002917 0.003578 -0.005724 -0.001584 6 H -0.028158 0.003877 -0.000047 -0.000144 0.000176 0.000025 7 H -0.027977 -0.006128 -0.000257 0.000103 0.009689 0.002227 8 H -0.029739 -0.001304 0.003118 0.000016 -0.001203 -0.000019 9 C 0.229806 -0.042348 0.003578 -0.002917 -0.005724 -0.001584 10 H -0.029739 -0.001304 0.000016 0.003119 -0.001203 -0.000019 11 H -0.027977 -0.006128 0.000103 -0.000257 0.009689 0.002227 12 H -0.028158 0.003877 -0.000144 -0.000047 0.000176 0.000025 13 N 6.853165 0.221328 -0.031019 -0.031019 -0.037581 -0.001097 14 C 0.221328 5.056597 0.386233 0.386231 0.258819 -0.080167 15 H -0.031019 0.386233 0.471617 -0.020928 -0.029247 -0.000374 16 H -0.031019 0.386231 -0.020928 0.471619 -0.029247 -0.000373 17 C -0.037581 0.258819 -0.029247 -0.029247 4.680642 0.792340 18 N -0.001097 -0.080167 -0.000374 -0.000373 0.792340 6.682843 Mulliken charges: 1 1 C -0.194348 2 H 0.185325 3 H 0.185325 4 H 0.189836 5 C -0.208196 6 H 0.187520 7 H 0.204452 8 H 0.183666 9 C -0.208196 10 H 0.183665 11 H 0.204452 12 H 0.187520 13 N -0.411089 14 C -0.088774 15 H 0.219547 16 H 0.219546 17 C 0.354178 18 N -0.394429 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366138 5 C 0.367442 9 C 0.367441 13 N -0.411089 14 C 0.350319 17 C 0.354178 18 N -0.394429 Electronic spatial extent (au): = 802.2144 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6746 Y= 1.0110 Z= 0.0000 Tot= 5.7640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9023 YY= -33.6705 ZZ= -34.6163 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5059 YY= 2.7259 ZZ= 1.7801 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0463 YYY= 1.2376 ZZZ= 0.0001 XYY= 5.5354 XXY= 5.1583 XXZ= -0.0001 XZZ= 5.7464 YZZ= -0.9990 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2227 YYYY= -189.5962 ZZZZ= -178.0692 XXXY= -9.8128 XXXZ= -0.0002 YYYX= -3.1037 YYYZ= 0.0008 ZZZX= 0.0002 ZZZY= -0.0006 XXYY= -126.8916 XXZZ= -134.7327 YYZZ= -55.9453 XXYZ= -0.0005 YYXZ= 0.0001 ZZXY= -0.0598 N-N= 3.159037418351D+02 E-N=-1.330066418690D+03 KE= 3.033942944905D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668348 21.960816 2 O -14.515154 21.963300 3 O -10.471400 15.887317 4 O -10.429863 15.884224 5 O -10.424559 15.884853 6 O -10.424550 15.882891 7 O -10.403078 15.874282 8 O -1.214686 1.767786 9 O -1.078762 2.253442 10 O -0.972395 1.571589 11 O -0.940046 1.425671 12 O -0.937383 1.421664 13 O -0.835331 1.536402 14 O -0.744013 1.384178 15 O -0.723673 1.201491 16 O -0.717816 1.173967 17 O -0.669180 1.321417 18 O -0.652241 1.056827 19 O -0.617215 1.176997 20 O -0.608545 1.205947 21 O -0.600353 1.270107 22 O -0.593332 1.182101 23 O -0.591765 1.246092 24 O -0.591129 1.178259 25 O -0.525546 2.046961 26 O -0.508923 1.479378 27 O -0.500479 1.459189 28 V -0.181835 1.690874 29 V -0.141178 1.515213 30 V -0.123809 1.241527 31 V -0.082983 1.577146 32 V -0.078080 1.435729 33 V -0.071065 1.592665 34 V -0.061149 1.451391 35 V -0.041488 1.283424 36 V -0.036920 1.205881 37 V -0.035576 1.382384 38 V -0.020975 0.989717 39 V -0.020221 1.150992 40 V -0.016734 1.457041 41 V 0.004126 1.340338 42 V 0.012890 1.885209 43 V 0.023804 1.118362 44 V 0.033568 1.132067 45 V 0.038967 1.694988 46 V 0.171890 1.422232 47 V 0.278933 1.736744 48 V 0.279570 1.763256 49 V 0.288422 1.831242 50 V 0.293875 1.791345 51 V 0.349908 2.150775 52 V 0.360617 2.219434 53 V 0.393671 2.048190 54 V 0.418944 1.876473 55 V 0.442650 1.889598 56 V 0.471392 2.234108 57 V 0.490392 2.239927 58 V 0.519987 1.883182 59 V 0.526433 2.607514 60 V 0.547547 2.502426 61 V 0.578538 2.330681 62 V 0.588193 2.403226 63 V 0.609401 2.541876 64 V 0.619222 2.195207 65 V 0.636514 2.376491 66 V 0.642055 2.202605 67 V 0.668954 2.491206 68 V 0.681962 2.117110 69 V 0.682464 2.232061 70 V 0.695433 2.260487 71 V 0.714820 2.541024 72 V 0.726556 2.381184 73 V 0.732815 2.464398 74 V 0.745162 2.345344 75 V 0.776223 2.508633 76 V 0.778259 2.644816 77 V 0.801494 2.417110 78 V 0.818589 3.491247 79 V 0.823868 2.292986 80 V 0.997687 2.417578 81 V 1.027475 2.361957 82 V 1.097919 2.726103 83 V 1.246539 2.456794 84 V 1.252777 2.639525 85 V 1.261017 2.518199 86 V 1.263147 2.563692 87 V 1.290613 2.562838 88 V 1.306884 2.577525 89 V 1.344887 2.648047 90 V 1.371032 2.654086 91 V 1.451696 2.820273 92 V 1.523590 2.940754 93 V 1.550239 3.162068 94 V 1.600027 3.231547 95 V 1.609354 3.164549 96 V 1.613796 3.154482 97 V 1.633695 2.951248 98 V 1.657515 3.336734 99 V 1.667015 3.288877 100 V 1.686940 3.372913 101 V 1.689602 3.090667 102 V 1.764045 3.075190 103 V 1.771870 3.178143 104 V 1.815537 2.887071 105 V 1.820063 3.056572 106 V 1.826517 2.875390 107 V 1.838248 3.141093 108 V 1.860218 3.205428 109 V 1.868038 3.299397 110 V 1.890788 3.234087 111 V 1.890905 3.400561 112 V 1.905187 3.357755 113 V 1.908773 3.389528 114 V 1.920293 3.184969 115 V 1.946594 3.321973 116 V 1.971668 3.582455 117 V 2.075317 3.269909 118 V 2.102701 3.508213 119 V 2.112406 3.502451 120 V 2.168310 3.522501 121 V 2.204130 3.374076 122 V 2.213502 3.366050 123 V 2.314517 3.574218 124 V 2.387714 3.698821 125 V 2.407927 3.723007 126 V 2.432896 3.733736 127 V 2.436535 3.608532 128 V 2.455388 3.595710 129 V 2.465581 3.664986 130 V 2.479065 3.830178 131 V 2.494348 3.929242 132 V 2.533538 3.915138 133 V 2.616145 4.493630 134 V 2.655582 3.792818 135 V 2.670444 3.904569 136 V 2.674542 3.899408 137 V 2.711599 4.080487 138 V 2.712338 4.107218 139 V 2.731735 4.215197 140 V 2.768334 4.285470 141 V 2.800233 4.289694 142 V 2.944059 5.217871 143 V 2.998164 5.257871 144 V 3.031277 4.967010 145 V 3.033535 4.946382 146 V 3.150056 5.538962 147 V 3.194237 5.054509 148 V 3.202258 5.058199 149 V 3.219754 5.088230 150 V 3.223476 5.112130 151 V 3.232710 5.216145 152 V 3.298972 5.172250 153 V 3.310958 5.146380 154 V 3.904743 10.327384 155 V 3.973228 10.477835 156 V 4.097280 10.384657 157 V 4.306934 10.109452 158 V 4.322866 10.125461 159 V 4.335514 10.131162 160 V 4.544531 10.579263 Total kinetic energy from orbitals= 3.033942944905D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [N(CH3)3(CH2CN)]+ MOs Storage needed: 77950 in NPA, 103219 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.30719 2 C 1 S Val( 2S) 1.11682 -0.49283 3 C 1 S Ryd( 3S) 0.00127 1.11983 4 C 1 S Ryd( 4S) 0.00001 4.12129 5 C 1 px Val( 2p) 0.90267 -0.28770 6 C 1 px Ryd( 3p) 0.00338 0.42954 7 C 1 py Val( 2p) 1.16302 -0.30779 8 C 1 py Ryd( 3p) 0.00327 0.48282 9 C 1 pz Val( 2p) 1.28864 -0.31675 10 C 1 pz Ryd( 3p) 0.00302 0.51321 11 C 1 dxy Ryd( 3d) 0.00123 2.19104 12 C 1 dxz Ryd( 3d) 0.00017 1.85129 13 C 1 dyz Ryd( 3d) 0.00094 2.31913 14 C 1 dx2y2 Ryd( 3d) 0.00047 1.93863 15 C 1 dz2 Ryd( 3d) 0.00092 2.16078 16 H 2 S Val( 1S) 0.72825 -0.10601 17 H 2 S Ryd( 2S) 0.00051 0.46551 18 H 2 px Ryd( 2p) 0.00006 2.10106 19 H 2 py Ryd( 2p) 0.00018 2.36555 20 H 2 pz Ryd( 2p) 0.00026 2.59773 21 H 3 S Val( 1S) 0.72825 -0.10601 22 H 3 S Ryd( 2S) 0.00051 0.46551 23 H 3 px Ryd( 2p) 0.00006 2.10105 24 H 3 py Ryd( 2p) 0.00018 2.36562 25 H 3 pz Ryd( 2p) 0.00026 2.59766 26 H 4 S Val( 1S) 0.72218 -0.10113 27 H 4 S Ryd( 2S) 0.00046 0.46222 28 H 4 px Ryd( 2p) 0.00029 2.50041 29 H 4 py Ryd( 2p) 0.00015 2.41883 30 H 4 pz Ryd( 2p) 0.00006 2.15938 31 C 5 S Cor( 1S) 1.99946 -10.30174 32 C 5 S Val( 2S) 1.11894 -0.48844 33 C 5 S Ryd( 3S) 0.00134 1.10037 34 C 5 S Ryd( 4S) 0.00001 4.12383 35 C 5 px Val( 2p) 1.29634 -0.31276 36 C 5 px Ryd( 3p) 0.00298 0.51964 37 C 5 py Val( 2p) 1.12058 -0.29930 38 C 5 py Ryd( 3p) 0.00328 0.48124 39 C 5 pz Val( 2p) 0.93855 -0.28516 40 C 5 pz Ryd( 3p) 0.00334 0.43148 41 C 5 dxy Ryd( 3d) 0.00088 2.32158 42 C 5 dxz Ryd( 3d) 0.00017 1.84517 43 C 5 dyz Ryd( 3d) 0.00135 2.18412 44 C 5 dx2y2 Ryd( 3d) 0.00046 1.97360 45 C 5 dz2 Ryd( 3d) 0.00085 2.14305 46 H 6 S Val( 1S) 0.72528 -0.09951 47 H 6 S Ryd( 2S) 0.00048 0.46686 48 H 6 px Ryd( 2p) 0.00022 2.54490 49 H 6 py Ryd( 2p) 0.00022 2.42852 50 H 6 pz Ryd( 2p) 0.00005 2.10637 51 H 7 S Val( 1S) 0.71681 -0.09014 52 H 7 S Ryd( 2S) 0.00062 0.50401 53 H 7 px Ryd( 2p) 0.00030 2.66978 54 H 7 py Ryd( 2p) 0.00016 2.32616 55 H 7 pz Ryd( 2p) 0.00005 2.11676 56 H 8 S Val( 1S) 0.72951 -0.10255 57 H 8 S Ryd( 2S) 0.00050 0.46721 58 H 8 px Ryd( 2p) 0.00006 2.16574 59 H 8 py Ryd( 2p) 0.00012 2.34293 60 H 8 pz Ryd( 2p) 0.00033 2.56880 61 C 9 S Cor( 1S) 1.99946 -10.30174 62 C 9 S Val( 2S) 1.11894 -0.48844 63 C 9 S Ryd( 3S) 0.00134 1.10037 64 C 9 S Ryd( 4S) 0.00001 4.12383 65 C 9 px Val( 2p) 1.29634 -0.31276 66 C 9 px Ryd( 3p) 0.00298 0.51964 67 C 9 py Val( 2p) 1.12063 -0.29931 68 C 9 py Ryd( 3p) 0.00328 0.48125 69 C 9 pz Val( 2p) 0.93851 -0.28515 70 C 9 pz Ryd( 3p) 0.00334 0.43147 71 C 9 dxy Ryd( 3d) 0.00088 2.32158 72 C 9 dxz Ryd( 3d) 0.00017 1.84517 73 C 9 dyz Ryd( 3d) 0.00135 2.18413 74 C 9 dx2y2 Ryd( 3d) 0.00046 1.97361 75 C 9 dz2 Ryd( 3d) 0.00085 2.14303 76 H 10 S Val( 1S) 0.72951 -0.10255 77 H 10 S Ryd( 2S) 0.00050 0.46721 78 H 10 px Ryd( 2p) 0.00006 2.16574 79 H 10 py Ryd( 2p) 0.00012 2.34299 80 H 10 pz Ryd( 2p) 0.00033 2.56874 81 H 11 S Val( 1S) 0.71681 -0.09014 82 H 11 S Ryd( 2S) 0.00062 0.50401 83 H 11 px Ryd( 2p) 0.00030 2.66979 84 H 11 py Ryd( 2p) 0.00016 2.32616 85 H 11 pz Ryd( 2p) 0.00005 2.11676 86 H 12 S Val( 1S) 0.72528 -0.09951 87 H 12 S Ryd( 2S) 0.00048 0.46686 88 H 12 px Ryd( 2p) 0.00022 2.54490 89 H 12 py Ryd( 2p) 0.00022 2.42854 90 H 12 pz Ryd( 2p) 0.00005 2.10637 91 N 13 S Cor( 1S) 1.99950 -14.50012 92 N 13 S Val( 2S) 1.25954 -0.83729 93 N 13 S Ryd( 3S) 0.00071 1.53824 94 N 13 S Ryd( 4S) 0.00001 3.83139 95 N 13 px Val( 2p) 1.32830 -0.51446 96 N 13 px Ryd( 3p) 0.00033 0.76755 97 N 13 py Val( 2p) 1.33982 -0.51463 98 N 13 py Ryd( 3p) 0.00044 0.79827 99 N 13 pz Val( 2p) 1.35549 -0.51536 100 N 13 pz Ryd( 3p) 0.00039 0.82630 101 N 13 dxy Ryd( 3d) 0.00110 2.10125 102 N 13 dxz Ryd( 3d) 0.00070 1.70619 103 N 13 dyz Ryd( 3d) 0.00101 2.11363 104 N 13 dx2y2 Ryd( 3d) 0.00070 1.80859 105 N 13 dz2 Ryd( 3d) 0.00103 2.01860 106 C 14 S Cor( 1S) 1.99915 -10.34207 107 C 14 S Val( 2S) 1.05529 -0.47726 108 C 14 S Ryd( 3S) 0.00201 1.23114 109 C 14 S Ryd( 4S) 0.00004 4.18101 110 C 14 px Val( 2p) 0.92134 -0.31017 111 C 14 px Ryd( 3p) 0.00333 0.47123 112 C 14 py Val( 2p) 1.04673 -0.32370 113 C 14 py Ryd( 3p) 0.00184 0.45365 114 C 14 pz Val( 2p) 1.31922 -0.34818 115 C 14 pz Ryd( 3p) 0.00431 0.69610 116 C 14 dxy Ryd( 3d) 0.00140 2.07488 117 C 14 dxz Ryd( 3d) 0.00037 1.82422 118 C 14 dyz Ryd( 3d) 0.00100 2.29074 119 C 14 dx2y2 Ryd( 3d) 0.00065 1.95690 120 C 14 dz2 Ryd( 3d) 0.00095 2.10099 121 H 15 S Val( 1S) 0.68973 -0.10784 122 H 15 S Ryd( 2S) 0.00091 0.44776 123 H 15 px Ryd( 2p) 0.00006 2.16040 124 H 15 py Ryd( 2p) 0.00019 2.37916 125 H 15 pz Ryd( 2p) 0.00027 2.59115 126 H 16 S Val( 1S) 0.68973 -0.10784 127 H 16 S Ryd( 2S) 0.00091 0.44776 128 H 16 px Ryd( 2p) 0.00006 2.16040 129 H 16 py Ryd( 2p) 0.00019 2.37920 130 H 16 pz Ryd( 2p) 0.00027 2.59112 131 C 17 S Cor( 1S) 1.99940 -10.27353 132 C 17 S Val( 2S) 0.83805 -0.32314 133 C 17 S Ryd( 3S) 0.00738 0.93425 134 C 17 S Ryd( 4S) 0.00029 3.48949 135 C 17 px Val( 2p) 0.99190 -0.15438 136 C 17 px Ryd( 3p) 0.01578 0.56761 137 C 17 py Val( 2p) 0.97787 -0.24499 138 C 17 py Ryd( 3p) 0.00534 0.53276 139 C 17 pz Val( 2p) 0.95090 -0.27664 140 C 17 pz Ryd( 3p) 0.00233 0.46878 141 C 17 dxy Ryd( 3d) 0.00047 2.51500 142 C 17 dxz Ryd( 3d) 0.00055 2.09248 143 C 17 dyz Ryd( 3d) 0.00028 1.73461 144 C 17 dx2y2 Ryd( 3d) 0.00058 2.37286 145 C 17 dz2 Ryd( 3d) 0.00019 1.95614 146 N 18 S Cor( 1S) 1.99966 -14.24950 147 N 18 S Val( 2S) 1.59681 -0.75083 148 N 18 S Ryd( 3S) 0.00415 1.73394 149 N 18 S Ryd( 4S) 0.00000 3.91899 150 N 18 px Val( 2p) 1.39903 -0.33177 151 N 18 px Ryd( 3p) 0.00154 0.64313 152 N 18 py Val( 2p) 1.11084 -0.31116 153 N 18 py Ryd( 3p) 0.00093 0.64927 154 N 18 pz Val( 2p) 1.05917 -0.30481 155 N 18 pz Ryd( 3p) 0.00023 0.65135 156 N 18 dxy Ryd( 3d) 0.00411 2.03434 157 N 18 dxz Ryd( 3d) 0.00350 1.69260 158 N 18 dyz Ryd( 3d) 0.00082 1.61292 159 N 18 dx2y2 Ryd( 3d) 0.00407 1.86790 160 N 18 dz2 Ryd( 3d) 0.00137 1.78352 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48531 1.99946 4.47116 0.01468 6.48531 H 2 0.27074 0.00000 0.72825 0.00101 0.72926 H 3 0.27074 0.00000 0.72825 0.00101 0.72926 H 4 0.27686 0.00000 0.72218 0.00096 0.72314 C 5 -0.48854 1.99946 4.47441 0.01468 6.48854 H 6 0.27375 0.00000 0.72528 0.00098 0.72625 H 7 0.28206 0.00000 0.71681 0.00113 0.71794 H 8 0.26948 0.00000 0.72951 0.00101 0.73052 C 9 -0.48854 1.99946 4.47441 0.01468 6.48854 H 10 0.26948 0.00000 0.72951 0.00101 0.73052 H 11 0.28206 0.00000 0.71681 0.00113 0.71794 H 12 0.27375 0.00000 0.72528 0.00098 0.72625 N 13 -0.28904 1.99950 5.28314 0.00641 7.28904 C 14 -0.35762 1.99915 4.34258 0.01589 6.35762 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 0.20869 1.99940 3.75872 0.03319 5.79131 N 18 -0.18624 1.99966 5.16585 0.02074 7.18624 ======================================================================= * Total * 1.00000 13.99608 39.87159 0.13233 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87159 ( 99.6790% of 40) Natural Minimal Basis 53.86767 ( 99.7549% of 54) Natural Rydberg Basis 0.13233 ( 0.2451% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.72) C 5 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.72) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.72) H 12 1S( 0.73) N 13 [core]2S( 1.26)2p( 4.02) C 14 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 15 1S( 0.69) H 16 1S( 0.69) C 17 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 18 [core]2S( 1.60)2p( 3.57)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 53.68736 0.31264 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69130 ( 99.228% of 40) ================== ============================ Total Lewis 53.68736 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23954 ( 0.444% of 54) Rydberg non-Lewis 0.07310 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31264 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99104) BD ( 1) C 1 - H 2 ( 63.55%) 0.7972* C 1 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 0.4836 0.0045 -0.7068 0.0116 -0.0018 0.0021 -0.0177 -0.0057 0.0133 ( 36.45%) 0.6037* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0141 0.0177 2. (1.99104) BD ( 1) C 1 - H 3 ( 63.55%) 0.7972* C 1 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 0.4836 0.0045 0.7068 -0.0116 -0.0018 -0.0020 0.0177 -0.0057 0.0133 ( 36.45%) 0.6037* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0141 -0.0177 3. (1.98974) BD ( 1) C 1 - H 4 ( 63.82%) 0.7988* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 0.6316 0.0112 -0.5787 0.0241 0.0000 0.0000 -0.0196 0.0000 0.0000 -0.0024 -0.0110 ( 36.18%) 0.6015* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0197 0.0122 0.0000 4. (1.98350) BD ( 1) C 1 - N 13 ( 33.36%) 0.5776* C 1 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.7719 -0.0313 -0.4419 -0.0219 0.0000 0.0000 0.0302 0.0000 0.0000 0.0178 -0.0207 ( 66.64%) 0.8163* N 13 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5022 0.0001 0.0000 0.7473 0.0013 0.4347 -0.0041 0.0000 0.0000 0.0136 0.0000 0.0000 0.0068 -0.0094 5. (1.98975) BD ( 1) C 5 - H 6 ( 63.66%) 0.7979* C 5 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 0.6589 -0.0134 -0.5464 -0.0062 0.0306 -0.0220 -0.0184 0.0040 -0.0033 0.0058 -0.0110 ( 36.34%) 0.6028* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0160 0.0164 0.0032 6. (1.98996) BD ( 1) C 5 - H 7 ( 64.14%) 0.8009* C 5 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.7481 -0.0135 0.4119 0.0088 -0.0177 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 7. (1.99102) BD ( 1) C 5 - H 8 ( 63.48%) 0.7968* C 5 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.0569 -0.0020 0.5150 -0.0250 -0.6830 -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 8. (1.98448) BD ( 1) C 5 - N 13 ( 33.12%) 0.5755* C 5 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.0437 -0.0037 -0.5140 -0.0215 -0.7268 -0.0328 -0.0018 -0.0029 -0.0336 0.0117 -0.0204 ( 66.88%) 0.8178* N 13 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.0510 -0.0011 0.4937 0.0009 0.7069 -0.0008 -0.0011 -0.0019 -0.0140 0.0045 -0.0092 9. (1.99102) BD ( 1) C 9 - H 10 ( 63.48%) 0.7968* C 9 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.0569 -0.0020 0.5151 -0.0250 0.6829 0.0117 0.0019 0.0023 0.0200 -0.0090 0.0065 ( 36.52%) 0.6043* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0012 -0.0096 -0.0211 10. (1.98996) BD ( 1) C 9 - H 11 ( 64.14%) 0.8009* C 9 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.7481 -0.0135 0.4119 0.0088 0.0176 -0.0227 -0.0149 -0.0039 -0.0022 -0.0121 0.0110 ( 35.86%) 0.5988* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0192 -0.0130 0.0033 11. (1.98975) BD ( 1) C 9 - H 12 ( 63.66%) 0.7979* C 9 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 0.6589 -0.0134 -0.5464 -0.0062 -0.0305 0.0220 -0.0184 -0.0040 0.0033 0.0058 -0.0110 ( 36.34%) 0.6028* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0160 0.0164 -0.0032 12. (1.98448) BD ( 1) C 9 - N 13 ( 33.12%) 0.5755* C 9 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.0437 -0.0037 -0.5140 -0.0215 0.7269 0.0328 -0.0018 0.0029 0.0336 0.0117 -0.0204 ( 66.88%) 0.8178* N 13 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.0510 -0.0011 0.4937 0.0009 -0.7070 0.0008 -0.0011 0.0019 0.0140 0.0045 -0.0092 13. (1.97747) BD ( 1) N 13 - C 14 ( 64.52%) 0.8033* N 13 s( 24.08%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 -0.4907 0.0010 -0.0003 0.6601 -0.0021 -0.5684 -0.0037 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0024 0.0097 ( 35.48%) 0.5956* C 14 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 -0.4557 0.0204 0.0000 -0.6428 -0.0249 0.6135 0.0174 0.0000 0.0000 0.0320 0.0000 0.0000 0.0011 0.0197 14. (1.97040) BD ( 1) C 14 - H 15 ( 65.40%) 0.8087* C 14 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.0962 -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 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0007 -0.0152 0.0180 15. (1.97040) BD ( 1) C 14 - H 16 ( 65.40%) 0.8087* C 14 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.0962 -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 16 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0007 -0.0152 -0.0180 16. (1.98886) BD ( 1) C 14 - C 17 ( 51.35%) 0.7166* C 14 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5195 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 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 -0.7202 -0.0407 -0.0020 -0.6223 0.0128 -0.3031 -0.0093 0.0000 0.0000 -0.0114 0.0000 0.0000 -0.0124 0.0105 17. (1.99595) BD ( 1) C 17 - N 18 ( 42.68%) 0.6533* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.6290 -0.0592 -0.3471 -0.0265 0.0000 0.0000 0.0114 0.0000 0.0000 0.0068 -0.0084 ( 57.32%) 0.7571* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.6637 0.0069 0.3230 0.0044 0.0000 0.0000 0.0412 0.0000 0.0000 0.0315 -0.0303 18. (1.98640) BD ( 2) C 17 - N 18 ( 47.13%) 0.6865* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0159 0.0000 -0.0193 -0.0134 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.9979 0.0143 0.0000 0.0574 0.0278 0.0000 0.0000 19. (1.96827) BD ( 3) C 17 - N 18 ( 49.36%) 0.7026* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0256 -0.0157 -0.0026 -0.4601 0.0087 0.8868 -0.0209 0.0000 0.0000 -0.0102 0.0000 0.0000 0.0174 0.0011 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.41( 0.40%) 0.0000 0.0160 -0.0026 0.0004 -0.4498 -0.0058 0.8906 0.0143 0.0000 0.0000 0.0386 0.0000 0.0000 -0.0506 0.0003 20. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99945) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99945) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99950) CR ( 1) N 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99940) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99965) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 -0.0004 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.96784) LP ( 1) N 18 s( 54.91%)p 0.82( 45.03%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 -0.5930 0.0232 -0.3128 0.0146 0.0000 0.0000 -0.0181 0.0000 0.0000 -0.0133 0.0125 28. (0.00310) RY*( 1) C 1 s( 0.00%)p 1.00( 91.11%)d 0.10( 8.89%) 0.0000 0.0025 0.0057 -0.0008 -0.0135 -0.4835 0.0191 0.8227 0.0000 0.0000 -0.1830 0.0000 0.0000 0.2239 -0.0727 29. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0207 0.9503 0.0000 -0.2143 -0.2249 0.0000 0.0000 30. (0.00137) RY*( 3) C 1 s( 61.05%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0070 0.7813 0.0068 -0.0375 0.5284 -0.0232 0.2993 0.0000 0.0000 0.0893 0.0000 0.0000 0.0691 -0.0779 31. (0.00027) RY*( 4) C 1 s( 36.53%)p 1.66( 60.48%)d 0.08( 2.99%) 0.0000 0.0170 0.5738 0.1891 0.0301 -0.6632 0.0180 -0.4047 0.0000 0.0000 0.1090 0.0000 0.0000 0.1013 -0.0880 32. (0.00002) RY*( 5) C 1 s( 2.93%)p 1.24( 3.64%)d31.90( 93.43%) 33. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 4.84%)d19.66( 95.16%) 34. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 4.87%)d19.51( 95.13%) 35. (0.00002) RY*( 8) C 1 s( 1.51%)p 3.35( 5.07%)d61.78( 93.42%) 36. (0.00001) RY*( 9) C 1 s( 2.14%)p 0.28( 0.59%)d45.43( 97.27%) 37. (0.00000) RY*(10) C 1 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 38. (0.00051) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0239 0.0183 -0.0341 39. (0.00005) RY*( 2) H 2 s( 0.01%)p99.99( 99.99%) 40. (0.00005) RY*( 3) H 2 s( 0.01%)p 1.00( 99.99%) 41. (0.00000) RY*( 4) H 2 s( 0.24%)p99.99( 99.76%) 42. (0.00051) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0239 0.0183 0.0341 43. (0.00005) RY*( 2) H 3 s( 0.01%)p99.99( 99.99%) 44. (0.00005) RY*( 3) H 3 s( 0.01%)p 1.00( 99.99%) 45. (0.00000) RY*( 4) H 3 s( 0.24%)p99.99( 99.76%) 46. (0.00046) RY*( 1) H 4 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0362 -0.0229 0.0000 47. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00006) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 50. (0.00309) RY*( 1) C 5 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0018 -0.0029 -0.1149 -0.0159 -0.7867 0.0128 0.5273 -0.0282 -0.0286 -0.1290 0.0625 0.2580 51. (0.00283) RY*( 2) C 5 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 -0.1210 -0.0005 0.0305 0.2312 0.1822 -0.0196 0.0495 0.0129 52. (0.00149) RY*( 3) C 5 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 -0.3307 0.0378 -0.5257 -0.0180 -0.0041 0.1136 -0.0344 0.0391 53. (0.00029) RY*( 4) C 5 s( 37.65%)p 1.56( 58.67%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 -0.0013 0.0361 -0.0200 0.4343 -0.0291 0.6290 0.0071 -0.0019 0.1511 -0.0761 0.0900 54. (0.00002) RY*( 5) C 5 s( 0.72%)p 7.88( 5.70%)d99.99( 93.57%) 55. (0.00002) RY*( 6) C 5 s( 0.14%)p22.45( 3.18%)d99.99( 96.68%) 56. (0.00002) RY*( 7) C 5 s( 3.54%)p 0.69( 2.44%)d26.55( 94.02%) 57. (0.00001) RY*( 8) C 5 s( 1.07%)p 0.72( 0.78%)d91.64( 98.15%) 58. (0.00002) RY*( 9) C 5 s( 3.66%)p 1.72( 6.29%)d24.60( 90.05%) 59. (0.00000) RY*(10) C 5 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.08%) 60. (0.00048) RY*( 1) H 6 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0274 -0.0327 -0.0119 61. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 62. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 63. (0.00000) RY*( 4) H 6 s( 0.25%)p99.99( 99.75%) 64. (0.00062) RY*( 1) H 7 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0124 -0.0358 -0.0169 65. (0.00006) RY*( 2) H 7 s( 0.13%)p99.99( 99.87%) 66. (0.00005) RY*( 3) H 7 s( 0.02%)p99.99( 99.98%) 67. (0.00001) RY*( 4) H 7 s( 0.09%)p99.99( 99.91%) 68. (0.00050) RY*( 1) H 8 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0014 0.0108 -0.0408 69. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 72. (0.00309) RY*( 1) C 9 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0018 -0.0029 -0.1149 -0.0159 -0.7867 -0.0128 -0.5273 -0.0282 0.0286 0.1290 0.0625 0.2580 73. (0.00283) RY*( 2) C 9 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 -0.1210 0.0005 -0.0305 0.2312 -0.1822 0.0195 0.0495 0.0129 74. (0.00149) RY*( 3) C 9 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 -0.3307 -0.0378 0.5258 -0.0181 0.0041 -0.1136 -0.0344 0.0391 75. (0.00029) RY*( 4) C 9 s( 37.65%)p 1.56( 58.67%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 -0.0013 0.0361 -0.0200 0.4342 0.0291 -0.6290 0.0071 0.0019 -0.1511 -0.0761 0.0900 76. (0.00002) RY*( 5) C 9 s( 0.72%)p 7.87( 5.70%)d99.99( 93.58%) 77. (0.00002) RY*( 6) C 9 s( 0.14%)p22.45( 3.18%)d99.99( 96.68%) 78. (0.00002) RY*( 7) C 9 s( 3.54%)p 0.69( 2.44%)d26.56( 94.02%) 79. (0.00001) RY*( 8) C 9 s( 1.07%)p 0.72( 0.78%)d91.66( 98.15%) 80. (0.00002) RY*( 9) C 9 s( 3.66%)p 1.72( 6.29%)d24.59( 90.05%) 81. (0.00000) RY*(10) C 9 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.08%) 82. (0.00050) RY*( 1) H 10 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0014 0.0108 0.0408 83. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 84. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 85. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 86. (0.00062) RY*( 1) H 11 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0124 -0.0358 0.0169 87. (0.00006) RY*( 2) H 11 s( 0.13%)p99.99( 99.87%) 88. (0.00005) RY*( 3) H 11 s( 0.02%)p99.99( 99.98%) 89. (0.00001) RY*( 4) H 11 s( 0.09%)p99.99( 99.91%) 90. (0.00048) RY*( 1) H 12 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0274 -0.0327 0.0119 91. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.25%)p99.99( 99.75%) 94. (0.00075) RY*( 1) N 13 s( 72.08%)p 0.10( 6.89%)d 0.29( 21.03%) 0.0000 0.0011 0.8490 -0.0029 -0.0045 0.2232 0.0009 0.1382 0.0000 0.0000 0.2728 0.0000 0.0000 -0.3458 -0.1276 95. (0.00075) RY*( 2) N 13 s( 0.00%)p 1.00( 23.80%)d 3.20( 76.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.4878 0.0000 0.7610 -0.4277 0.0000 0.0000 96. (0.00068) RY*( 3) N 13 s( 14.45%)p 0.02( 0.23%)d 5.90( 85.32%) 0.0000 0.0008 0.3795 0.0225 -0.0008 -0.0345 0.0074 -0.0329 0.0000 0.0000 -0.0480 0.0000 0.0001 0.5993 0.7012 97. (0.00065) RY*( 4) N 13 s( 0.00%)p 1.00( 10.06%)d 8.94( 89.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 0.3168 0.0000 0.6109 0.7254 0.0000 -0.0001 98. (0.00061) RY*( 5) N 13 s( 5.15%)p 7.59( 39.10%)d10.82( 55.75%) 0.0000 0.0008 0.2240 -0.0362 -0.0101 -0.3901 -0.0127 -0.4884 0.0000 0.0000 0.2040 0.0000 0.0000 0.4661 -0.5465 99. (0.00057) RY*( 6) N 13 s( 6.30%)p 0.42( 2.66%)d14.46( 91.04%) 0.0000 0.0000 0.2500 0.0209 0.0184 0.1040 -0.0114 0.1238 0.0000 0.0000 -0.8948 0.0000 0.0000 0.1357 -0.3022 100. (0.00040) RY*( 7) N 13 s( 1.66%)p32.17( 53.54%)d26.92( 44.80%) 0.0000 0.0003 0.1157 -0.0570 0.0046 -0.3067 0.0101 -0.6642 0.0000 0.0000 -0.2819 0.0000 0.0000 -0.5181 0.3164 101. (0.00022) RY*( 8) N 13 s( 0.00%)p 1.00( 66.18%)d 0.51( 33.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0092 0.8135 0.0000 0.2184 -0.5390 0.0000 0.0000 102. (0.00020) RY*( 9) N 13 s( 0.92%)p99.99( 97.22%)d 2.01( 1.86%) 0.0000 0.0031 0.0956 0.0096 0.0035 -0.8314 0.0015 0.5300 0.0000 0.0001 -0.0288 0.0000 -0.0001 -0.1275 0.0389 103. (0.00001) RY*(10) N 13 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 104. (0.00384) RY*( 1) C 14 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0324 0.9535 0.0000 0.0852 -0.2872 0.0000 0.0000 105. (0.00324) RY*( 2) C 14 s( 0.73%)p99.99( 88.44%)d14.86( 10.83%) 0.0000 -0.0011 0.0802 0.0293 0.0072 -0.8387 -0.0190 -0.4249 0.0000 0.0000 -0.0170 0.0000 0.0000 -0.3189 0.0797 106. (0.00182) RY*( 3) C 14 s( 87.80%)p 0.12( 10.35%)d 0.02( 1.86%) 0.0000 0.0025 0.9369 0.0109 0.0140 -0.0435 -0.0290 0.3171 0.0000 0.0000 0.0974 0.0000 0.0000 -0.0854 -0.0426 107. (0.00064) RY*( 4) C 14 s( 1.70%)p30.61( 51.97%)d27.29( 46.33%) 0.0000 0.0128 0.1263 -0.0294 -0.0065 0.4665 0.0027 -0.5496 0.0000 0.0000 0.4801 0.0000 0.0000 -0.4444 0.1878 108. (0.00038) RY*( 5) C 14 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0100 0.0261 0.0002 0.9318 0.3620 -0.0001 0.0000 109. (0.00037) RY*( 6) C 14 s( 8.27%)p 4.67( 38.62%)d 6.42( 53.12%) 0.0000 0.0090 0.2874 -0.0054 -0.0355 0.2238 0.0261 -0.5780 0.0000 0.0000 -0.6573 0.0002 0.0001 0.2334 -0.2112 110. (0.00004) RY*( 7) C 14 s( 0.67%)p15.42( 10.30%)d99.99( 89.03%) 111. (0.00003) RY*( 8) C 14 s( 97.33%)p 0.00( 0.17%)d 0.03( 2.50%) 112. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 8.95%)d10.17( 91.05%) 113. (0.00001) RY*(10) C 14 s( 3.48%)p 0.13( 0.44%)d27.62( 96.08%) 114. (0.00094) RY*( 1) H 15 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 -0.1216 -0.0235 -0.0700 115. (0.00005) RY*( 2) H 15 s( 1.36%)p72.67( 98.64%) 116. (0.00005) RY*( 3) H 15 s( 0.43%)p99.99( 99.57%) 117. (0.00001) RY*( 4) H 15 s( 0.29%)p99.99( 99.71%) 118. (0.00094) RY*( 1) H 16 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 -0.1216 -0.0234 0.0700 119. (0.00005) RY*( 2) H 16 s( 1.36%)p72.66( 98.64%) 120. (0.00005) RY*( 3) H 16 s( 0.43%)p99.99( 99.57%) 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 0.4154 -0.0725 -0.0589 0.7990 -0.0231 0.4142 0.0000 0.0000 0.0486 0.0000 0.0000 0.0482 -0.0399 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.44%)d 0.17( 14.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.9241 0.0000 0.3169 0.2124 0.0000 0.0000 124. (0.00211) RY*( 3) C 17 s( 15.15%)p 5.24( 79.45%)d 0.36( 5.40%) 0.0000 -0.0184 0.3818 0.0735 -0.0336 -0.5541 0.0170 0.6971 0.0000 0.0000 0.1679 0.0000 0.0000 -0.1602 0.0127 125. (0.00086) RY*( 4) C 17 s( 67.53%)p 0.32( 21.74%)d 0.16( 10.73%) 0.0000 -0.0087 0.7568 0.3202 -0.0281 -0.1323 -0.0161 -0.4459 0.0000 0.0000 -0.2555 0.0000 0.0000 0.2051 -0.0027 126. (0.00009) RY*( 5) C 17 s( 66.84%)p 0.06( 4.04%)d 0.44( 29.12%) 127. (0.00003) RY*( 6) C 17 s( 0.00%)p 1.00( 7.01%)d13.27( 92.99%) 128. (0.00002) RY*( 7) C 17 s( 23.27%)p 0.28( 6.58%)d 3.01( 70.15%) 129. (0.00001) RY*( 8) C 17 s( 8.94%)p 0.68( 6.11%)d 9.50( 84.95%) 130. (0.00001) RY*( 9) C 17 s( 0.00%)p 1.00( 7.61%)d12.15( 92.39%) 131. (0.00000) RY*(10) C 17 s( 0.22%)p 3.86( 0.86%)d99.99( 98.91%) 132. (0.00222) RY*( 1) N 18 s( 72.03%)p 0.38( 27.08%)d 0.01( 0.89%) 0.0000 0.0254 0.8482 0.0180 0.0314 -0.3754 0.0183 -0.3585 0.0000 0.0000 -0.0352 0.0000 0.0000 -0.0770 0.0411 133. (0.00016) RY*( 2) N 18 s( 21.23%)p 2.90( 61.55%)d 0.81( 17.22%) 0.0000 -0.0221 0.4449 -0.1177 0.0034 0.7699 0.0008 0.1506 0.0000 0.0000 0.3233 0.0000 0.0000 0.1526 -0.2107 134. (0.00002) RY*( 3) N 18 s( 6.62%)p12.59( 83.26%)d 1.53( 10.12%) 135. (0.00000) RY*( 4) N 18 s( 96.04%)p 0.04( 3.87%)d 0.00( 0.09%) 136. (0.00001) RY*( 5) N 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 137. (0.00000) RY*( 6) N 18 s( 2.82%)p 4.21( 11.87%)d30.25( 85.31%) 138. (0.00000) RY*( 7) N 18 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 139. (0.00000) RY*( 8) N 18 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 140. (0.00000) RY*( 9) N 18 s( 0.41%)p21.81( 8.96%)d99.99( 90.63%) 141. (0.00000) RY*(10) N 18 s( 0.77%)p 5.64( 4.33%)d99.99( 94.91%) 142. (0.00470) BD*( 1) C 1 - H 2 ( 36.45%) 0.6037* C 1 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 -0.4836 -0.0045 0.7068 -0.0116 0.0018 -0.0021 0.0177 0.0057 -0.0133 ( 63.55%) -0.7972* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0141 -0.0177 143. (0.00470) BD*( 1) C 1 - H 3 ( 36.45%) 0.6037* C 1 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 -0.4836 -0.0045 -0.7068 0.0116 0.0018 0.0020 -0.0177 0.0057 -0.0133 ( 63.55%) -0.7972* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0141 0.0177 144. (0.00406) BD*( 1) C 1 - H 4 ( 36.18%) 0.6015* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 -0.6316 -0.0112 0.5787 -0.0241 0.0000 0.0000 0.0196 0.0000 0.0000 0.0024 0.0110 ( 63.82%) -0.7988* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0197 -0.0122 0.0000 145. (0.01630) BD*( 1) C 1 - N 13 ( 66.64%) 0.8163* C 1 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.7719 -0.0313 -0.4419 -0.0219 0.0000 0.0000 0.0302 0.0000 0.0000 0.0178 -0.0207 ( 33.36%) -0.5776* N 13 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5022 0.0001 0.0000 0.7473 0.0013 0.4347 -0.0041 0.0000 0.0000 0.0136 0.0000 0.0000 0.0068 -0.0094 146. (0.00412) BD*( 1) C 5 - H 6 ( 36.34%) 0.6028* C 5 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 -0.6589 0.0134 0.5464 0.0062 -0.0306 0.0220 0.0184 -0.0040 0.0033 -0.0058 0.0110 ( 63.66%) -0.7979* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0160 -0.0164 -0.0032 147. (0.00556) BD*( 1) C 5 - H 7 ( 35.86%) 0.5988* C 5 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.7481 0.0135 -0.4119 -0.0088 0.0177 -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 148. (0.00443) BD*( 1) C 5 - H 8 ( 36.52%) 0.6043* C 5 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.0569 0.0020 -0.5150 0.0250 0.6830 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 149. (0.01787) BD*( 1) C 5 - N 13 ( 66.88%) 0.8178* C 5 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.0437 -0.0037 -0.5140 -0.0215 -0.7268 -0.0328 -0.0018 -0.0029 -0.0336 0.0117 -0.0204 ( 33.12%) -0.5755* N 13 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.0510 -0.0011 0.4937 0.0009 0.7069 -0.0008 -0.0011 -0.0019 -0.0140 0.0045 -0.0092 150. (0.00443) BD*( 1) C 9 - H 10 ( 36.52%) 0.6043* C 9 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.0569 0.0020 -0.5151 0.0250 -0.6829 -0.0117 -0.0019 -0.0023 -0.0200 0.0090 -0.0065 ( 63.48%) -0.7968* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0012 0.0096 0.0211 151. (0.00556) BD*( 1) C 9 - H 11 ( 35.86%) 0.5988* C 9 s( 26.90%)p 2.72( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.7481 0.0135 -0.4119 -0.0088 -0.0176 0.0227 0.0149 0.0039 0.0022 0.0121 -0.0110 ( 64.14%) -0.8009* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0192 0.0130 -0.0033 152. (0.00412) BD*( 1) C 9 - H 12 ( 36.34%) 0.6028* C 9 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 -0.6589 0.0134 0.5464 0.0062 0.0305 -0.0220 0.0184 0.0040 -0.0033 -0.0058 0.0110 ( 63.66%) -0.7979* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0160 -0.0164 0.0032 153. (0.01787) BD*( 1) C 9 - N 13 ( 66.88%) 0.8178* C 9 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.0437 -0.0037 -0.5140 -0.0215 0.7269 0.0328 -0.0018 0.0029 0.0336 0.0117 -0.0204 ( 33.12%) -0.5755* N 13 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.0510 -0.0011 0.4937 0.0009 -0.7070 0.0008 -0.0011 0.0019 0.0140 0.0045 -0.0092 154. (0.04332) BD*( 1) N 13 - C 14 ( 35.48%) 0.5956* N 13 s( 24.08%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 0.4907 -0.0010 0.0003 -0.6601 0.0021 0.5684 0.0037 0.0000 0.0000 -0.0166 0.0000 0.0000 0.0024 -0.0097 ( 64.52%) -0.8033* C 14 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0204 0.0000 0.6428 0.0249 -0.6135 -0.0174 0.0000 0.0000 -0.0320 0.0000 0.0000 -0.0011 -0.0197 155. (0.01269) BD*( 1) C 14 - H 15 ( 34.60%) 0.5882* C 14 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.0962 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 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0007 0.0152 -0.0180 156. (0.01269) BD*( 1) C 14 - H 16 ( 34.60%) 0.5882* C 14 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.0962 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 16 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0007 0.0152 0.0180 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 0.5195 -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 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 0.7202 0.0407 0.0020 0.6223 -0.0128 0.3031 0.0093 0.0000 0.0000 0.0114 0.0000 0.0000 0.0124 -0.0105 158. (0.00989) BD*( 1) C 17 - N 18 ( 57.32%) 0.7571* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 -0.6290 -0.0592 -0.3471 -0.0265 0.0000 0.0000 0.0114 0.0000 0.0000 0.0068 -0.0084 ( 42.68%) -0.6533* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 0.6637 0.0069 0.3230 0.0044 0.0000 0.0000 0.0412 0.0000 0.0000 0.0315 -0.0303 159. (0.02866) BD*( 2) C 17 - N 18 ( 52.87%) 0.7271* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0159 0.0000 -0.0193 -0.0134 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.9979 0.0143 0.0000 0.0574 0.0278 0.0000 0.0000 160. (0.01520) BD*( 3) C 17 - N 18 ( 50.64%) 0.7116* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0256 -0.0157 -0.0026 -0.4601 0.0087 0.8868 -0.0209 0.0000 0.0000 -0.0102 0.0000 0.0000 0.0174 0.0011 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.41( 0.40%) 0.0000 0.0160 -0.0026 0.0004 -0.4498 -0.0058 0.8906 0.0143 0.0000 0.0000 0.0386 0.0000 0.0000 -0.0506 0.0003 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 13. BD ( 1) N 13 - C 14 90.0 138.1 -- -- -- 90.0 316.6 1.4 17. BD ( 1) C 17 - N 18 90.0 207.5 90.0 208.5 1.0 90.0 26.0 1.5 18. BD ( 2) C 17 - N 18 90.0 207.5 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 3) C 17 - N 18 90.0 207.5 90.0 117.5 90.0 90.0 116.7 89.2 27. LP ( 1) N 18 -- -- 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) C 1 - H 2 /153. BD*( 1) C 9 - N 13 2.55 0.77 0.040 2. BD ( 1) C 1 - H 3 /149. BD*( 1) C 5 - N 13 2.55 0.77 0.040 3. BD ( 1) C 1 - H 4 /154. BD*( 1) N 13 - C 14 2.64 0.74 0.040 4. BD ( 1) C 1 - N 13 / 51. RY*( 2) C 5 0.82 1.60 0.032 4. BD ( 1) C 1 - N 13 / 73. RY*( 2) C 9 0.82 1.60 0.032 4. BD ( 1) C 1 - N 13 /105. RY*( 2) C 14 1.13 1.57 0.038 4. BD ( 1) C 1 - N 13 /147. BD*( 1) C 5 - H 7 1.05 1.20 0.032 4. BD ( 1) C 1 - N 13 /149. BD*( 1) C 5 - N 13 0.68 0.97 0.023 4. BD ( 1) C 1 - N 13 /151. BD*( 1) C 9 - H 11 1.05 1.20 0.032 4. BD ( 1) C 1 - N 13 /153. BD*( 1) C 9 - N 13 0.68 0.97 0.023 4. BD ( 1) C 1 - N 13 /154. BD*( 1) N 13 - C 14 0.71 0.94 0.023 4. BD ( 1) C 1 - N 13 /157. BD*( 1) C 14 - C 17 1.59 1.18 0.039 5. BD ( 1) C 5 - H 6 /154. BD*( 1) N 13 - C 14 3.00 0.74 0.042 6. BD ( 1) C 5 - H 7 /145. BD*( 1) C 1 - N 13 2.58 0.76 0.040 7. BD ( 1) C 5 - H 8 /153. BD*( 1) C 9 - N 13 2.59 0.77 0.040 8. BD ( 1) C 5 - N 13 / 29. RY*( 2) C 1 0.95 1.60 0.035 8. BD ( 1) C 5 - N 13 / 72. RY*( 1) C 9 1.27 1.59 0.040 8. BD ( 1) C 5 - N 13 /104. RY*( 1) C 14 1.22 1.81 0.042 8. BD ( 1) C 5 - N 13 /143. BD*( 1) C 1 - H 3 1.06 1.18 0.032 8. BD ( 1) C 5 - N 13 /145. BD*( 1) C 1 - N 13 0.71 0.96 0.023 8. BD ( 1) C 5 - N 13 /150. BD*( 1) C 9 - H 10 1.01 1.19 0.031 8. BD ( 1) C 5 - N 13 /153. BD*( 1) C 9 - N 13 0.64 0.96 0.022 8. BD ( 1) C 5 - N 13 /154. BD*( 1) N 13 - C 14 0.56 0.94 0.021 8. BD ( 1) C 5 - N 13 /156. BD*( 1) C 14 - H 16 0.99 1.17 0.030 9. BD ( 1) C 9 - H 10 /149. BD*( 1) C 5 - N 13 2.59 0.77 0.040 10. BD ( 1) C 9 - H 11 /145. BD*( 1) C 1 - N 13 2.58 0.76 0.040 11. BD ( 1) C 9 - H 12 /154. BD*( 1) N 13 - C 14 3.00 0.74 0.042 12. BD ( 1) C 9 - N 13 / 29. RY*( 2) C 1 0.95 1.60 0.035 12. BD ( 1) C 9 - N 13 / 50. RY*( 1) C 5 1.27 1.59 0.040 12. BD ( 1) C 9 - N 13 /104. RY*( 1) C 14 1.22 1.81 0.042 12. BD ( 1) C 9 - N 13 /142. BD*( 1) C 1 - H 2 1.06 1.18 0.032 12. BD ( 1) C 9 - N 13 /145. BD*( 1) C 1 - N 13 0.71 0.96 0.023 12. BD ( 1) C 9 - N 13 /148. BD*( 1) C 5 - H 8 1.01 1.19 0.031 12. BD ( 1) C 9 - N 13 /149. BD*( 1) C 5 - N 13 0.64 0.96 0.022 12. BD ( 1) C 9 - N 13 /154. BD*( 1) N 13 - C 14 0.56 0.94 0.021 12. BD ( 1) C 9 - N 13 /155. BD*( 1) C 14 - H 15 0.99 1.17 0.030 13. BD ( 1) N 13 - C 14 / 28. RY*( 1) C 1 1.30 1.60 0.041 13. BD ( 1) N 13 - C 14 / 51. RY*( 2) C 5 0.86 1.60 0.033 13. BD ( 1) N 13 - C 14 / 73. RY*( 2) C 9 0.86 1.60 0.033 13. BD ( 1) N 13 - C 14 /124. RY*( 3) C 17 0.61 1.62 0.028 13. BD ( 1) N 13 - C 14 /144. BD*( 1) C 1 - H 4 0.97 1.19 0.031 13. BD ( 1) N 13 - C 14 /146. BD*( 1) C 5 - H 6 0.95 1.19 0.030 13. BD ( 1) N 13 - C 14 /149. BD*( 1) C 5 - N 13 0.53 0.97 0.020 13. BD ( 1) N 13 - C 14 /152. BD*( 1) C 9 - H 12 0.95 1.19 0.030 13. BD ( 1) N 13 - C 14 /153. BD*( 1) C 9 - N 13 0.53 0.97 0.020 13. BD ( 1) N 13 - C 14 /158. BD*( 1) C 17 - N 18 2.05 1.64 0.052 13. BD ( 1) N 13 - C 14 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 14. BD ( 1) C 14 - H 15 /123. RY*( 2) C 17 1.12 1.45 0.036 14. BD ( 1) C 14 - H 15 /153. BD*( 1) C 9 - N 13 2.64 0.78 0.041 14. BD ( 1) C 14 - H 15 /157. BD*( 1) C 14 - C 17 0.97 0.99 0.028 14. BD ( 1) C 14 - H 15 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 14. BD ( 1) C 14 - H 15 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 14. BD ( 1) C 14 - H 15 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 15. BD ( 1) C 14 - H 16 /123. RY*( 2) C 17 1.12 1.45 0.036 15. BD ( 1) C 14 - H 16 /149. BD*( 1) C 5 - N 13 2.64 0.78 0.041 15. BD ( 1) C 14 - H 16 /157. BD*( 1) C 14 - C 17 0.97 0.99 0.028 15. BD ( 1) C 14 - H 16 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 15. BD ( 1) C 14 - H 16 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 15. BD ( 1) C 14 - H 16 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 16. BD ( 1) C 14 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 16. BD ( 1) C 14 - C 17 /145. BD*( 1) C 1 - N 13 1.53 0.96 0.034 16. BD ( 1) C 14 - C 17 /155. BD*( 1) C 14 - H 15 0.61 1.16 0.024 16. BD ( 1) C 14 - C 17 /156. BD*( 1) C 14 - H 16 0.61 1.16 0.024 16. BD ( 1) C 14 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 17. BD ( 1) C 17 - N 18 /106. RY*( 3) C 14 0.54 2.41 0.032 17. BD ( 1) C 17 - N 18 /122. RY*( 1) C 17 1.17 1.74 0.040 17. BD ( 1) C 17 - N 18 /157. BD*( 1) C 14 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /155. BD*( 1) C 14 - H 15 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /156. BD*( 1) C 14 - H 16 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 /107. RY*( 4) C 14 0.50 1.70 0.026 19. BD ( 3) C 17 - N 18 /154. BD*( 1) N 13 - C 14 6.38 0.53 0.052 19. BD ( 3) C 17 - N 18 /155. BD*( 1) C 14 - H 15 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /156. BD*( 1) C 14 - H 16 0.62 0.76 0.019 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.54 10.77 0.068 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.54 10.77 0.068 20. CR ( 1) C 1 / 46. RY*( 1) H 4 0.55 10.76 0.069 21. CR ( 1) C 5 / 60. RY*( 1) H 6 0.54 10.76 0.068 21. CR ( 1) C 5 / 64. RY*( 1) H 7 0.62 10.81 0.073 21. CR ( 1) C 5 / 68. RY*( 1) H 8 0.53 10.76 0.068 22. CR ( 1) C 9 / 82. RY*( 1) H 10 0.53 10.76 0.068 22. CR ( 1) C 9 / 86. RY*( 1) H 11 0.62 10.81 0.073 22. CR ( 1) C 9 / 90. RY*( 1) H 12 0.54 10.76 0.068 23. CR ( 1) N 13 / 30. RY*( 3) C 1 0.76 15.43 0.097 23. CR ( 1) N 13 / 52. RY*( 3) C 5 0.78 15.39 0.098 23. CR ( 1) N 13 / 74. RY*( 3) C 9 0.78 15.39 0.098 24. CR ( 1) C 14 /102. RY*( 9) N 13 0.74 11.12 0.081 24. CR ( 1) C 14 /114. RY*( 1) H 15 0.56 10.82 0.069 24. CR ( 1) C 14 /118. RY*( 1) H 16 0.56 10.82 0.069 24. CR ( 1) C 14 /122. RY*( 1) C 17 1.23 10.86 0.104 24. CR ( 1) C 14 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 25. CR ( 1) C 17 /105. RY*( 2) C 14 1.10 10.92 0.098 25. CR ( 1) C 17 /132. RY*( 1) N 18 0.91 11.82 0.093 25. CR ( 1) C 17 /133. RY*( 2) N 18 0.85 11.40 0.088 25. CR ( 1) C 17 /158. BD*( 1) C 17 - N 18 0.74 10.99 0.081 26. CR ( 1) N 18 /122. RY*( 1) C 17 6.68 14.77 0.282 26. CR ( 1) N 18 /157. BD*( 1) C 14 - C 17 4.76 14.50 0.236 27. LP ( 1) N 18 /122. RY*( 1) C 17 16.69 1.20 0.127 27. LP ( 1) N 18 /126. RY*( 5) C 17 0.81 4.49 0.054 27. LP ( 1) N 18 /157. BD*( 1) C 14 - C 17 12.71 0.94 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11N2) 1. BD ( 1) C 1 - H 2 1.99104 -0.72679 153(v) 2. BD ( 1) C 1 - H 3 1.99104 -0.72679 149(v) 3. BD ( 1) C 1 - H 4 1.98974 -0.72524 154(v) 4. BD ( 1) C 1 - N 13 1.98350 -0.92283 157(v),105(v),147(v),151(v) 51(v),73(v),154(g),149(g) 153(g) 5. BD ( 1) C 5 - H 6 1.98975 -0.72134 154(v) 6. BD ( 1) C 5 - H 7 1.98996 -0.72016 145(v) 7. BD ( 1) C 5 - H 8 1.99102 -0.72199 153(v) 8. BD ( 1) C 5 - N 13 1.98448 -0.92015 72(v),104(v),143(v),150(v) 156(v),29(v),145(g),153(g) 154(g) 9. BD ( 1) C 9 - H 10 1.99102 -0.72199 149(v) 10. BD ( 1) C 9 - H 11 1.98996 -0.72016 145(v) 11. BD ( 1) C 9 - H 12 1.98975 -0.72134 154(v) 12. BD ( 1) C 9 - N 13 1.98448 -0.92015 50(v),104(v),142(v),148(v) 155(v),29(v),145(g),149(g) 154(g) 13. BD ( 1) N 13 - C 14 1.97747 -0.92411 160(v),158(v),28(v),144(v) 146(v),152(v),51(v),73(v) 124(v),149(g),153(g) 14. BD ( 1) C 14 - H 15 1.97040 -0.74005 159(v),158(v),153(v),123(v) 160(v),157(g) 15. BD ( 1) C 14 - H 16 1.97040 -0.74005 159(v),158(v),149(v),123(v) 160(v),157(g) 16. BD ( 1) C 14 - C 17 1.98886 -0.91559 158(g),132(v),145(v),155(g) 156(g) 17. BD ( 1) C 17 - N 18 1.99595 -1.21721 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 1.96827 -0.50996 154(v),155(v),156(v),107(v) 20. CR ( 1) C 1 1.99946 -10.30705 46(v),38(v),42(v) 21. CR ( 1) C 5 1.99945 -10.30162 64(v),60(v),68(v) 22. CR ( 1) C 9 1.99945 -10.30162 86(v),90(v),82(v) 23. CR ( 1) N 13 1.99950 -14.50022 52(v),74(v),30(v) 24. CR ( 1) C 14 1.99915 -10.34251 158(v),122(v),102(v),114(v) 118(v) 25. CR ( 1) C 17 1.99940 -10.27373 105(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25138 122(v),157(v) 27. LP ( 1) N 18 1.96784 -0.68178 122(v),157(v),126(v) 28. RY*( 1) C 1 0.00310 0.67164 29. RY*( 2) C 1 0.00304 0.67760 30. RY*( 3) C 1 0.00137 0.93122 31. RY*( 4) C 1 0.00027 0.82957 32. RY*( 5) C 1 0.00002 2.12013 33. RY*( 6) C 1 0.00001 1.80889 34. RY*( 7) C 1 0.00001 2.19232 35. RY*( 8) C 1 0.00002 1.86325 36. RY*( 9) C 1 0.00001 2.13782 37. RY*( 10) C 1 0.00000 3.86304 38. RY*( 1) H 2 0.00051 0.46157 39. RY*( 2) H 2 0.00005 2.15115 40. RY*( 3) H 2 0.00005 2.15461 41. RY*( 4) H 2 0.00000 2.75750 42. RY*( 1) H 3 0.00051 0.46157 43. RY*( 2) H 3 0.00005 2.15115 44. RY*( 3) H 3 0.00005 2.15461 45. RY*( 4) H 3 0.00000 2.75750 46. RY*( 1) H 4 0.00046 0.45755 47. RY*( 2) H 4 0.00005 2.15431 48. RY*( 3) H 4 0.00006 2.15938 49. RY*( 4) H 4 0.00000 2.76456 50. RY*( 1) C 5 0.00309 0.66731 51. RY*( 2) C 5 0.00283 0.67226 52. RY*( 3) C 5 0.00149 0.89006 53. RY*( 4) C 5 0.00029 0.83125 54. RY*( 5) C 5 0.00002 2.20338 55. RY*( 6) C 5 0.00002 1.83005 56. RY*( 7) C 5 0.00002 2.11209 57. RY*( 8) C 5 0.00001 1.97543 58. RY*( 9) C 5 0.00002 2.07585 59. RY*( 10) C 5 0.00000 3.83412 60. RY*( 1) H 6 0.00048 0.46250 61. RY*( 2) H 6 0.00005 2.16547 62. RY*( 3) H 6 0.00005 2.14719 63. RY*( 4) H 6 0.00000 2.76649 64. RY*( 1) H 7 0.00062 0.50558 65. RY*( 2) H 7 0.00006 2.18103 66. RY*( 3) H 7 0.00005 2.16961 67. RY*( 4) H 7 0.00001 2.75526 68. RY*( 1) H 8 0.00050 0.46295 69. RY*( 2) H 8 0.00006 2.16411 70. RY*( 3) H 8 0.00005 2.14668 71. RY*( 4) H 8 0.00000 2.76599 72. RY*( 1) C 9 0.00309 0.66731 73. RY*( 2) C 9 0.00283 0.67226 74. RY*( 3) C 9 0.00149 0.89007 75. RY*( 4) C 9 0.00029 0.83125 76. RY*( 5) C 9 0.00002 2.20340 77. RY*( 6) C 9 0.00002 1.83004 78. RY*( 7) C 9 0.00002 2.11207 79. RY*( 8) C 9 0.00001 1.97545 80. RY*( 9) C 9 0.00002 2.07585 81. RY*( 10) C 9 0.00000 3.83412 82. RY*( 1) H 10 0.00050 0.46295 83. RY*( 2) H 10 0.00006 2.16410 84. RY*( 3) H 10 0.00005 2.14668 85. RY*( 4) H 10 0.00000 2.76599 86. RY*( 1) H 11 0.00062 0.50558 87. RY*( 2) H 11 0.00006 2.18102 88. RY*( 3) H 11 0.00005 2.16961 89. RY*( 4) H 11 0.00001 2.75526 90. RY*( 1) H 12 0.00048 0.46250 91. RY*( 2) H 12 0.00005 2.16547 92. RY*( 3) H 12 0.00005 2.14719 93. RY*( 4) H 12 0.00000 2.76649 94. RY*( 1) N 13 0.00075 1.51297 95. RY*( 2) N 13 0.00075 1.57215 96. RY*( 3) N 13 0.00068 1.71954 97. RY*( 4) N 13 0.00065 1.94764 98. RY*( 5) N 13 0.00061 1.72956 99. RY*( 6) N 13 0.00057 2.03474 100. RY*( 7) N 13 0.00040 1.26582 101. RY*( 8) N 13 0.00022 1.12423 102. RY*( 9) N 13 0.00020 0.77716 103. RY*( 10) N 13 0.00001 3.81911 104. RY*( 1) C 14 0.00384 0.88533 105. RY*( 2) C 14 0.00324 0.64942 106. RY*( 3) C 14 0.00182 1.19146 107. RY*( 4) C 14 0.00064 1.18565 108. RY*( 5) C 14 0.00038 1.94418 109. RY*( 6) C 14 0.00037 1.33354 110. RY*( 7) C 14 0.00004 1.99910 111. RY*( 8) C 14 0.00003 4.09609 112. RY*( 9) C 14 0.00001 1.97672 113. RY*( 10) C 14 0.00001 1.99153 114. RY*( 1) H 15 0.00094 0.47820 115. RY*( 2) H 15 0.00005 2.15886 116. RY*( 3) H 15 0.00005 2.19135 117. RY*( 4) H 15 0.00001 2.74347 118. RY*( 1) H 16 0.00094 0.47820 119. RY*( 2) H 16 0.00005 2.15886 120. RY*( 3) H 16 0.00005 2.19135 121. RY*( 4) H 16 0.00001 2.74347 122. RY*( 1) C 17 0.01851 0.52129 123. RY*( 2) C 17 0.00266 0.70684 124. RY*( 3) C 17 0.00211 0.69735 125. RY*( 4) C 17 0.00086 0.93526 126. RY*( 5) C 17 0.00009 3.80466 127. RY*( 6) C 17 0.00003 1.72125 128. RY*( 7) C 17 0.00002 2.41728 129. RY*( 8) C 17 0.00001 2.26267 130. RY*( 9) C 17 0.00001 1.86711 131. RY*( 10) C 17 0.00000 1.71773 132. RY*( 1) N 18 0.00222 1.54136 133. RY*( 2) N 18 0.00016 1.12179 134. RY*( 3) N 18 0.00002 0.98131 135. RY*( 4) N 18 0.00000 3.81613 136. RY*( 5) N 18 0.00001 0.64923 137. RY*( 6) N 18 0.00000 1.82106 138. RY*( 7) N 18 0.00000 1.69337 139. RY*( 8) N 18 0.00000 1.61322 140. RY*( 9) N 18 0.00000 1.68693 141. RY*( 10) N 18 0.00000 1.64820 142. BD*( 1) C 1 - H 2 0.00470 0.26295 143. BD*( 1) C 1 - H 3 0.00470 0.26295 144. BD*( 1) C 1 - H 4 0.00406 0.26674 145. BD*( 1) C 1 - N 13 0.01630 0.04344 146. BD*( 1) C 5 - H 6 0.00412 0.26947 147. BD*( 1) C 5 - H 7 0.00556 0.27688 148. BD*( 1) C 5 - H 8 0.00443 0.26687 149. BD*( 1) C 5 - N 13 0.01787 0.04442 150. BD*( 1) C 9 - H 10 0.00443 0.26687 151. BD*( 1) C 9 - H 11 0.00556 0.27688 152. BD*( 1) C 9 - H 12 0.00412 0.26947 153. BD*( 1) C 9 - N 13 0.01787 0.04442 154. BD*( 1) N 13 - C 14 0.04332 0.01924 155. BD*( 1) C 14 - H 15 0.01269 0.24917 156. BD*( 1) C 14 - H 16 0.01269 0.24917 157. BD*( 1) C 14 - C 17 0.02336 0.25335 158. BD*( 1) C 17 - N 18 0.00989 0.71767 159. BD*( 2) C 17 - N 18 0.02866 -0.07051 160. BD*( 3) C 17 - N 18 0.01520 -0.07047 ------------------------------- Total Lewis 53.68736 ( 99.4210%) Valence non-Lewis 0.23954 ( 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-273|SP|RB3LYP|6-31G(d,p)|C5H11N2(1+)|MOM12| 21-Oct-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||[N (CH3)3(CH2CN)]+ MOs||1,1|C,0,1.97480339,0.73932189,-0.00004938|H,0,2.0 2683648,1.35999964,-0.89501619|H,0,2.02684932,1.36009505,0.89485067|H, 0,2.79159972,0.01800882,-0.0000164|C,0,0.58600179,-0.88696287,-1.23741 311|H,0,1.4175523,-1.59093246,-1.21601007|H,0,-0.36240332,-1.42349048, -1.23352353|H,0,0.65657322,-0.25038544,-2.11994949|C,0,0.58602686,-0.8 8684806,1.2374956|H,0,0.65663272,-0.25019084,2.11997147|H,0,-0.3623855 8,-1.42336362,1.23368207|H,0,1.41756661,-1.59083174,1.21613353|N,0,0.6 6691002,-0.01850548,0.00000021|C,0,-0.46838305,1.00181489,-0.00003202| H,0,-0.35391281,1.62850796,-0.88881077|H,0,-0.35391037,1.62856491,0.88 870598|C,0,-1.77684193,0.35429029,-0.00000322|N,0,-2.80557297,-0.18087 719,-0.00000085||Version=EM64W-G09RevD.01|State=1-A|HF=-306.3937703|RM SD=2.041e-009|Dipole=2.2325682,0.3977552,-0.0000093|Quadrupole=-3.3500 623,2.0266267,1.3234357,-1.3784735,0.000018,-0.0000258|PG=C01 [X(C5H11 N2)]||@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 17:34:20 2014.