Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4388. 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 19-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\2\PJM_NCH33CN_MO.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; -------------- NCH33CH2CN+ MO -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.586 -0.88691 1.23742 H -0.36235 -1.42356 1.23344 H 1.41765 -1.59077 1.21614 H 0.65638 -0.25028 2.11994 C 1.97481 0.73932 0. H 2.79156 0.01794 0. H 2.02686 1.36005 -0.89494 H 2.02686 1.36004 0.89495 C 0.586 -0.88691 -1.23743 H -0.36235 -1.42355 -1.23345 H 0.65638 -0.25026 -2.11994 H 1.41766 -1.59076 -1.21615 C -0.46838 1.00181 0. H -0.35392 1.62854 -0.88877 H -0.35392 1.62853 0.88878 C -1.77681 0.35428 0. N -2.80555 -0.18086 0. N 0.6669 -0.01849 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585997 -0.886915 1.237422 2 1 0 -0.362352 -1.423563 1.233435 3 1 0 1.417654 -1.590772 1.216141 4 1 0 0.656383 -0.250276 2.119938 5 6 0 1.974812 0.739320 0.000004 6 1 0 2.791556 0.017941 -0.000001 7 1 0 2.026855 1.360046 -0.894938 8 1 0 2.026856 1.360036 0.894953 9 6 0 0.585999 -0.886905 -1.237429 10 1 0 -0.362350 -1.423554 -1.233447 11 1 0 0.656385 -0.250259 -2.119940 12 1 0 1.417656 -1.590761 -1.216152 13 6 0 -0.468378 1.001809 0.000003 14 1 0 -0.353918 1.628537 -0.888769 15 1 0 -0.353919 1.628531 0.888780 16 6 0 -1.776806 0.354282 -0.000001 17 7 0 -2.805551 -0.180860 0.000000 18 7 0 0.666900 -0.018491 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089667 0.000000 3 H 1.089734 1.787926 0.000000 4 H 1.090458 1.788942 1.786984 0.000000 5 C 2.470759 3.414931 2.686771 2.685457 0.000000 6 H 2.685976 3.680548 2.440197 3.020769 1.089706 7 H 3.416411 4.241081 3.679009 3.682501 1.090381 8 H 2.691124 3.683926 3.030108 2.443745 1.090381 9 C 2.474852 2.700471 2.684601 3.417919 2.470759 10 H 2.700471 2.466882 3.032632 3.695889 3.414931 11 H 3.417919 3.695889 3.675043 4.239879 2.685457 12 H 2.684601 3.032633 2.432293 3.675043 2.686771 13 C 2.492025 2.723054 3.428932 2.706830 2.457250 14 H 3.425147 3.717410 4.234744 3.688220 2.646433 15 H 2.707852 3.071504 3.689111 2.463001 2.646433 16 C 2.941874 2.585107 3.932786 3.283297 3.771324 17 N 3.678631 3.005810 4.615442 4.060042 4.868121 18 N 1.513909 2.134233 2.124781 2.132598 1.511592 6 7 8 9 10 6 H 0.000000 7 H 1.785196 0.000000 8 H 1.785196 1.789891 0.000000 9 C 2.685974 2.691126 3.416411 0.000000 10 H 3.680546 3.683928 4.241081 1.089667 0.000000 11 H 3.020767 2.443748 3.682502 1.090458 1.788942 12 H 2.440195 3.030110 3.679007 1.089734 1.787926 13 C 3.405167 2.674966 2.674968 2.492025 2.723054 14 H 3.643890 2.395873 2.986945 2.707851 3.071504 15 H 3.643891 2.986941 2.395875 3.425147 3.717410 16 C 4.580726 4.034887 4.034888 2.941874 2.585107 17 N 5.600636 5.150481 5.150481 3.678633 3.005813 18 N 2.124968 2.133250 2.133250 1.513909 2.134233 11 12 13 14 15 11 H 0.000000 12 H 1.786984 0.000000 13 C 2.706829 3.428932 0.000000 14 H 2.463001 3.689111 1.093529 0.000000 15 H 3.688219 4.234744 1.093529 1.777548 0.000000 16 C 3.283296 3.932786 1.459888 2.106714 2.106715 17 N 4.060045 4.615444 2.619367 3.174009 3.174007 18 N 2.132598 2.124781 1.526390 2.131826 2.131826 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471974 3.476245 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 -0.585997 -0.886915 -1.237422 2 1 0 0.362352 -1.423563 -1.233435 3 1 0 -1.417654 -1.590772 -1.216141 4 1 0 -0.656383 -0.250276 -2.119938 5 6 0 -1.974812 0.739320 -0.000004 6 1 0 -2.791556 0.017941 0.000001 7 1 0 -2.026855 1.360046 0.894938 8 1 0 -2.026856 1.360036 -0.894953 9 6 0 -0.585999 -0.886905 1.237429 10 1 0 0.362350 -1.423554 1.233447 11 1 0 -0.656385 -0.250259 2.119940 12 1 0 -1.417656 -1.590761 1.216152 13 6 0 0.468378 1.001809 -0.000003 14 1 0 0.353918 1.628537 0.888769 15 1 0 0.353919 1.628531 -0.888780 16 6 0 1.776806 0.354282 0.000001 17 7 0 2.805551 -0.180860 0.000000 18 7 0 -0.666900 -0.018491 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765755 1.7564332 1.7396880 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 315.9058037888 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) = -306.393770311 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 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40308 -1.21469 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83533 -0.74402 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66918 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59177 -0.59112 -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 -- -0.07107 -0.06115 -0.04149 -0.03693 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00412 0.01291 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17188 0.27894 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29388 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39365 0.41893 0.44265 0.47140 0.49041 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54754 0.57855 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61922 0.63650 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68246 0.69544 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77622 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81860 0.82387 0.99768 1.02748 1.09794 Alpha virt. eigenvalues -- 1.24655 1.25279 1.26100 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30687 1.34489 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55026 1.60004 1.60936 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65753 1.66702 1.68696 1.68960 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81553 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86019 1.86804 1.89077 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90879 1.92028 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20414 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40794 2.43289 2.43652 Alpha virt. eigenvalues -- 2.45536 2.46556 2.47904 2.49433 2.53353 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71158 Alpha virt. eigenvalues -- 2.71235 2.73172 2.76834 2.80024 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03352 3.15005 3.19422 Alpha virt. eigenvalues -- 3.20224 3.21974 3.22346 3.23270 3.29896 Alpha virt. eigenvalues -- 3.31094 3.90477 3.97323 4.09731 4.30694 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54453 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66835 -14.51515 -10.47140 -10.42987 -10.42456 1 1 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.70121 2 2S -0.00002 -0.00002 -0.00046 -0.00045 -0.03550 3 2PX -0.00002 0.00000 -0.00008 0.00012 0.00005 4 2PY 0.00015 0.00000 -0.00014 -0.00009 -0.00034 5 2PZ 0.00021 0.00000 0.00000 -0.00001 -0.00061 6 3S -0.00024 0.00011 0.00171 0.00149 0.01215 7 3PX 0.00001 0.00004 0.00091 -0.00125 0.00000 8 3PY -0.00003 0.00003 0.00119 0.00095 -0.00001 9 3PZ -0.00008 0.00002 0.00020 0.00015 0.00158 10 4XX 0.00001 -0.00001 -0.00014 -0.00009 0.00613 11 4YY 0.00010 -0.00001 -0.00007 -0.00006 0.00615 12 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 0.00631 13 4XY -0.00001 0.00000 0.00009 -0.00008 0.00000 14 4XZ -0.00001 0.00000 0.00004 -0.00006 0.00000 15 4YZ 0.00014 0.00000 0.00006 0.00005 0.00004 16 2 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00005 17 2S -0.00001 -0.00004 -0.00035 0.00076 -0.00213 18 3PX 0.00002 0.00001 -0.00007 -0.00003 -0.00009 19 3PY -0.00003 0.00000 -0.00009 0.00001 0.00006 20 3PZ -0.00004 0.00000 -0.00001 -0.00001 -0.00009 21 3 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00006 22 2S -0.00003 0.00001 0.00063 -0.00039 -0.00208 23 3PX -0.00001 0.00000 0.00003 0.00007 0.00008 24 3PY -0.00004 0.00000 0.00001 -0.00006 0.00008 25 3PZ -0.00004 0.00000 0.00000 0.00000 -0.00009 26 4 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00008 27 2S -0.00005 -0.00001 -0.00043 -0.00049 -0.00133 28 3PX 0.00000 0.00000 -0.00006 0.00008 0.00001 29 3PY -0.00002 0.00000 -0.00006 -0.00004 -0.00012 30 3PZ -0.00005 0.00000 -0.00002 -0.00002 0.00008 31 5 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00000 32 2S -0.00004 -0.00001 -0.00014 0.04999 0.00000 33 2PX 0.00024 0.00000 -0.00007 0.00083 0.00000 34 2PY -0.00014 0.00000 -0.00002 -0.00041 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 36 3S -0.00008 -0.00002 0.00035 -0.01613 0.00000 37 3PX 0.00001 0.00000 0.00008 -0.00153 0.00000 38 3PY 0.00004 0.00001 0.00051 0.00048 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00159 40 4XX 0.00022 0.00000 0.00001 -0.00892 0.00000 41 4YY 0.00007 0.00000 -0.00002 -0.00881 0.00000 42 4ZZ 0.00001 0.00000 -0.00006 -0.00877 0.00000 43 4XY -0.00013 0.00000 0.00008 0.00009 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00009 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00011 46 6 H 1S -0.00002 0.00000 0.00003 -0.00006 0.00000 47 2S -0.00003 0.00001 0.00016 0.00227 0.00000 48 3PX -0.00006 0.00000 0.00001 -0.00008 0.00000 49 3PY 0.00002 0.00000 -0.00003 -0.00017 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 51 7 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00014 52 2S -0.00004 0.00000 -0.00039 0.00250 -0.00071 53 3PX -0.00004 0.00000 -0.00003 0.00007 0.00000 54 3PY 0.00003 0.00000 -0.00002 0.00008 0.00005 55 3PZ 0.00001 0.00000 0.00002 0.00016 -0.00003 56 8 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00014 57 2S -0.00004 0.00000 -0.00039 0.00250 0.00071 58 3PX -0.00004 0.00000 -0.00003 0.00007 0.00000 59 3PY 0.00003 0.00000 -0.00002 0.00008 -0.00005 60 3PZ -0.00001 0.00000 -0.00002 -0.00016 -0.00003 61 9 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.70320 62 2S -0.00002 -0.00002 -0.00046 -0.00045 0.03560 63 2PX -0.00002 0.00000 -0.00008 0.00012 -0.00005 64 2PY 0.00015 0.00000 -0.00014 -0.00009 0.00034 65 2PZ -0.00021 0.00000 0.00000 0.00001 -0.00061 66 3S -0.00024 0.00011 0.00171 0.00149 -0.01217 67 3PX 0.00001 0.00004 0.00091 -0.00125 0.00000 68 3PY -0.00003 0.00003 0.00119 0.00095 0.00001 69 3PZ 0.00008 -0.00002 -0.00020 -0.00015 0.00158 70 4XX 0.00001 -0.00001 -0.00014 -0.00009 -0.00615 71 4YY 0.00010 -0.00001 -0.00007 -0.00006 -0.00617 72 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 -0.00633 73 4XY -0.00001 0.00000 0.00009 -0.00008 0.00000 74 4XZ 0.00001 0.00000 -0.00004 0.00006 0.00000 75 4YZ -0.00014 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1S 0.52431 47 2S 0.27392 48 3PX 0.00555 49 3PY 0.00411 50 3PZ 0.00228 51 7 H 1S 0.52538 52 2S 0.27737 53 3PX 0.00169 54 3PY 0.00419 55 3PZ 0.00605 56 8 H 1S 0.52538 57 2S 0.27737 58 3PX 0.00169 59 3PY 0.00419 60 3PZ 0.00605 61 9 C 1S 1.99208 62 2S 0.69457 63 2PX 0.77304 64 2PY 0.69678 65 2PZ 0.62062 66 3S 0.61495 67 3PX 0.36046 68 3PY 0.27315 69 3PZ 0.18362 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 0.52215 77 2S 0.26127 78 3PX 0.00679 79 3PY 0.00368 80 3PZ 0.00165 81 11 H 1S 0.52550 82 2S 0.27896 83 3PX 0.00230 84 3PY 0.00337 85 3PZ 0.00620 86 12 H 1S 0.52489 87 2S 0.27569 88 3PX 0.00547 89 3PY 0.00480 90 3PZ 0.00164 91 13 C 1S 1.99236 92 2S 0.69445 93 2PX 0.62613 94 2PY 0.67481 95 2PZ 0.78777 96 3S 0.55970 97 3PX 0.16434 98 3PY 0.20936 99 3PZ 0.36892 100 4XX -0.00158 101 4YY -0.00992 102 4ZZ -0.00827 103 4XY 0.01531 104 4XZ 0.00440 105 4YZ 0.01102 106 14 H 1S 0.51998 107 2S 0.24854 108 3PX 0.00159 109 3PY 0.00416 110 3PZ 0.00619 111 15 H 1S 0.51998 112 2S 0.24854 113 3PX 0.00159 114 3PY 0.00416 115 3PZ 0.00619 116 16 C 1S 1.99209 117 2S 0.72393 118 2PX 0.76744 119 2PY 0.65637 120 2PZ 0.60709 121 3S 0.33042 122 3PX -0.00518 123 3PY 0.24529 124 3PZ 0.33939 125 4XX 0.00946 126 4YY -0.01759 127 4ZZ -0.02719 128 4XY 0.01019 129 4XZ 0.01044 130 4YZ 0.00368 131 17 N 1S 1.99293 132 2S 0.85931 133 2PX 0.87996 134 2PY 0.69034 135 2PZ 0.65763 136 3S 1.18702 137 3PX 0.39493 138 3PY 0.37654 139 3PZ 0.37853 140 4XX -0.01174 141 4YY -0.01693 142 4ZZ -0.02106 143 4XY 0.01243 144 4XZ 0.01164 145 4YZ 0.00291 146 18 N 1S 1.99180 147 2S 0.78079 148 2PX 0.81236 149 2PY 0.81929 150 2PZ 0.83212 151 3S 0.89657 152 3PX 0.41732 153 3PY 0.41572 154 3PZ 0.42412 155 4XX -0.00354 156 4YY -0.00515 157 4ZZ -0.00294 158 4XY 0.01279 159 4XZ 0.00790 160 4YZ 0.01193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953209 0.387881 0.389957 0.388589 -0.043504 -0.003010 2 H 0.387881 0.469177 -0.020526 -0.021637 0.003515 -0.000007 3 H 0.389957 -0.020526 0.490790 -0.022780 -0.002938 0.002965 4 H 0.388589 -0.021637 -0.022780 0.497754 -0.002728 -0.000379 5 C -0.043504 0.003515 -0.002938 -0.002728 4.926277 0.391933 6 H -0.003010 -0.000007 0.002965 -0.000379 0.391933 0.488269 7 H 0.003738 -0.000174 0.000032 0.000011 0.389361 -0.022246 8 H -0.002931 0.000025 -0.000404 0.003107 0.389361 -0.022246 9 C -0.044235 -0.002683 -0.003285 0.003663 -0.043504 -0.003010 10 H -0.002683 0.002660 -0.000363 0.000029 0.003515 -0.000007 11 H 0.003663 0.000029 0.000030 -0.000188 -0.002728 -0.000379 12 H -0.003285 -0.000363 0.003275 0.000030 -0.002938 0.002965 13 C -0.042348 -0.006129 0.003877 -0.001304 -0.045879 0.003615 14 H 0.003578 0.000103 -0.000144 0.000016 -0.002247 -0.000018 15 H -0.002918 -0.000257 -0.000047 0.003119 -0.002247 -0.000018 16 C -0.005724 0.009689 0.000176 -0.001204 0.004183 -0.000216 17 N -0.001584 0.002227 0.000025 -0.000019 -0.000043 0.000000 18 N 0.229803 -0.027978 -0.028158 -0.029742 0.234948 -0.028042 7 8 9 10 11 12 1 C 0.003738 -0.002931 -0.044235 -0.002683 0.003663 -0.003285 2 H -0.000174 0.000025 -0.002683 0.002660 0.000029 -0.000363 3 H 0.000032 -0.000404 -0.003285 -0.000363 0.000030 0.003275 4 H 0.000011 0.003107 0.003663 0.000029 -0.000188 0.000030 5 C 0.389361 0.389361 -0.043504 0.003515 -0.002728 -0.002938 6 H -0.022246 -0.022246 -0.003010 -0.000007 -0.000379 0.002965 7 H 0.495969 -0.023097 -0.002931 0.000025 0.003107 -0.000404 8 H -0.023097 0.495969 0.003738 -0.000174 0.000011 0.000032 9 C -0.002931 0.003738 4.953209 0.387881 0.388589 0.389957 10 H 0.000025 -0.000174 0.387881 0.469177 -0.021637 -0.020526 11 H 0.003107 0.000011 0.388589 -0.021637 0.497754 -0.022780 12 H -0.000404 0.000032 0.389957 -0.020526 -0.022780 0.490790 13 C -0.003098 -0.003098 -0.042348 -0.006129 -0.001304 0.003877 14 H 0.003455 -0.000471 -0.002918 -0.000257 0.003119 -0.000047 15 H -0.000471 0.003455 0.003578 0.000103 0.000016 -0.000144 16 C 0.000126 0.000126 -0.005724 0.009689 -0.001204 0.000176 17 N 0.000001 0.000001 -0.001584 0.002227 -0.000019 0.000025 18 N -0.028732 -0.028732 0.229803 -0.027978 -0.029742 -0.028158 13 14 15 16 17 18 1 C -0.042348 0.003578 -0.002918 -0.005724 -0.001584 0.229803 2 H -0.006129 0.000103 -0.000257 0.009689 0.002227 -0.027978 3 H 0.003877 -0.000144 -0.000047 0.000176 0.000025 -0.028158 4 H -0.001304 0.000016 0.003119 -0.001204 -0.000019 -0.029742 5 C -0.045879 -0.002247 -0.002247 0.004183 -0.000043 0.234948 6 H 0.003615 -0.000018 -0.000018 -0.000216 0.000000 -0.028042 7 H -0.003098 0.003455 -0.000471 0.000126 0.000001 -0.028732 8 H -0.003098 -0.000471 0.003455 0.000126 0.000001 -0.028732 9 C -0.042348 -0.002918 0.003578 -0.005724 -0.001584 0.229803 10 H -0.006129 -0.000257 0.000103 0.009689 0.002227 -0.027978 11 H -0.001304 0.003119 0.000016 -0.001204 -0.000019 -0.029742 12 H 0.003877 -0.000047 -0.000144 0.000176 0.000025 -0.028158 13 C 5.056624 0.386234 0.386234 0.258804 -0.080172 0.221323 14 H 0.386234 0.471619 -0.020925 -0.029250 -0.000374 -0.031020 15 H 0.386234 -0.020925 0.471618 -0.029250 -0.000374 -0.031021 16 C 0.258804 -0.029250 -0.029250 4.680656 0.792350 -0.037582 17 N -0.080172 -0.000374 -0.000374 0.792350 6.682841 -0.001097 18 N 0.221323 -0.031020 -0.031021 -0.037582 -0.001097 6.853188 Mulliken charges: 1 1 C -0.208194 2 H 0.204449 3 H 0.187520 4 H 0.183663 5 C -0.194340 6 H 0.189830 7 H 0.185326 8 H 0.185327 9 C -0.208194 10 H 0.204449 11 H 0.183663 12 H 0.187520 13 C -0.088778 14 H 0.219547 15 H 0.219548 16 C 0.354179 17 N -0.394430 18 N -0.411084 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367438 5 C 0.366144 9 C 0.367438 13 C 0.350317 16 C 0.354179 17 N -0.394430 18 N -0.411084 Electronic spatial extent (au): = 802.2022 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= -40.9024 YY= -33.6705 ZZ= -34.6167 XY= 1.8541 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5059 YY= 2.7261 ZZ= 1.7798 XY= 1.8541 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.0461 YYY= 1.2378 ZZZ= 0.0000 XYY= -5.5349 XXY= 5.1575 XXZ= 0.0000 XZZ= -5.7459 YZZ= -0.9981 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2138 YYYY= -189.5971 ZZZZ= -178.0661 XXXY= 9.8143 XXXZ= 0.0000 YYYX= 3.1017 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -126.8894 XXZZ= -134.7308 YYZZ= -55.9445 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 0.0607 N-N= 3.159058037888D+02 E-N=-1.330070505478D+03 KE= 3.033943040381D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668346 21.960815 2 O -14.515155 21.963300 3 O -10.471399 15.887316 4 O -10.429867 15.884225 5 O -10.424561 15.884853 6 O -10.424552 15.882891 7 O -10.403077 15.874282 8 O -1.214693 1.767788 9 O -1.078762 2.253433 10 O -0.972400 1.571614 11 O -0.940048 1.425668 12 O -0.937383 1.421669 13 O -0.835331 1.536413 14 O -0.744016 1.384186 15 O -0.723675 1.201483 16 O -0.717817 1.173962 17 O -0.669179 1.321384 18 O -0.652240 1.056830 19 O -0.617215 1.177023 20 O -0.608547 1.205925 21 O -0.600359 1.270090 22 O -0.593332 1.182047 23 O -0.591766 1.246091 24 O -0.591125 1.178332 25 O -0.525546 2.046967 26 O -0.508923 1.479377 27 O -0.500478 1.459188 28 V -0.181834 1.690815 29 V -0.141181 1.515186 30 V -0.123808 1.241528 31 V -0.082980 1.576943 32 V -0.078080 1.435718 33 V -0.071072 1.592432 34 V -0.061151 1.451633 35 V -0.041488 1.283463 36 V -0.036927 1.206082 37 V -0.035576 1.382384 38 V -0.020973 0.989738 39 V -0.020233 1.150611 40 V -0.016719 1.457367 41 V 0.004115 1.340259 42 V 0.012910 1.885232 43 V 0.023807 1.118440 44 V 0.033567 1.132121 45 V 0.038969 1.695015 46 V 0.171880 1.422212 47 V 0.278944 1.736762 48 V 0.279566 1.763239 49 V 0.288427 1.831280 50 V 0.293881 1.791372 51 V 0.349909 2.150583 52 V 0.360616 2.219591 53 V 0.393654 2.048308 54 V 0.418930 1.876439 55 V 0.442647 1.889595 56 V 0.471400 2.234023 57 V 0.490413 2.240035 58 V 0.519988 1.883218 59 V 0.526428 2.607519 60 V 0.547537 2.502382 61 V 0.578550 2.330579 62 V 0.588183 2.403400 63 V 0.609398 2.541857 64 V 0.619217 2.195261 65 V 0.636502 2.376478 66 V 0.642046 2.202593 67 V 0.668956 2.491305 68 V 0.681961 2.116993 69 V 0.682458 2.232050 70 V 0.695439 2.260491 71 V 0.714816 2.541011 72 V 0.726549 2.381173 73 V 0.732815 2.464221 74 V 0.745153 2.345439 75 V 0.776222 2.508590 76 V 0.778252 2.644747 77 V 0.801488 2.417145 78 V 0.818595 3.491416 79 V 0.823874 2.292971 80 V 0.997684 2.417550 81 V 1.027476 2.361949 82 V 1.097945 2.726158 83 V 1.246551 2.456817 84 V 1.252794 2.639695 85 V 1.261002 2.518009 86 V 1.263150 2.563683 87 V 1.290618 2.562847 88 V 1.306869 2.577505 89 V 1.344888 2.648046 90 V 1.371042 2.654103 91 V 1.451709 2.820333 92 V 1.523595 2.940763 93 V 1.550260 3.162046 94 V 1.600042 3.231452 95 V 1.609364 3.164547 96 V 1.613812 3.154766 97 V 1.633694 2.951241 98 V 1.657533 3.336487 99 V 1.667021 3.289080 100 V 1.686958 3.372899 101 V 1.689596 3.090561 102 V 1.764036 3.075194 103 V 1.771870 3.178093 104 V 1.815527 2.887081 105 V 1.820050 3.056573 106 V 1.826513 2.875365 107 V 1.838253 3.141203 108 V 1.860192 3.205426 109 V 1.868042 3.299487 110 V 1.890765 3.234054 111 V 1.890905 3.400738 112 V 1.905180 3.356401 113 V 1.908789 3.390574 114 V 1.920283 3.184967 115 V 1.946576 3.321927 116 V 1.971682 3.582542 117 V 2.075316 3.269945 118 V 2.102698 3.508231 119 V 2.112411 3.502424 120 V 2.168301 3.522475 121 V 2.204137 3.374125 122 V 2.213506 3.366033 123 V 2.314510 3.574169 124 V 2.387710 3.698813 125 V 2.407941 3.723016 126 V 2.432888 3.733692 127 V 2.436522 3.608429 128 V 2.455358 3.595571 129 V 2.465562 3.665172 130 V 2.479043 3.830111 131 V 2.494333 3.929315 132 V 2.533532 3.915097 133 V 2.616145 4.493589 134 V 2.655563 3.792793 135 V 2.670434 3.904581 136 V 2.674517 3.899425 137 V 2.711577 4.080460 138 V 2.712355 4.107276 139 V 2.731724 4.215197 140 V 2.768345 4.285496 141 V 2.800238 4.289733 142 V 2.944051 5.217734 143 V 2.998151 5.257853 144 V 3.031266 4.966990 145 V 3.033518 4.946369 146 V 3.150047 5.538972 147 V 3.194216 5.054463 148 V 3.202236 5.058154 149 V 3.219737 5.088183 150 V 3.223463 5.112107 151 V 3.232699 5.216205 152 V 3.298958 5.172223 153 V 3.310941 5.146332 154 V 3.904771 10.327466 155 V 3.973232 10.477835 156 V 4.097307 10.384676 157 V 4.306941 10.109469 158 V 4.322860 10.125462 159 V 4.335516 10.131169 160 V 4.544534 10.579277 Total kinetic energy from orbitals= 3.033943040381D+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: NCH33CH2CN+ 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 C 1 S Cor( 1S) 1.99946 -10.30174 2 C 1 S Val( 2S) 1.11894 -0.48844 3 C 1 S Ryd( 3S) 0.00134 1.10038 4 C 1 S Ryd( 4S) 0.00001 4.12384 5 C 1 px Val( 2p) 1.29633 -0.31276 6 C 1 px Ryd( 3p) 0.00298 0.51965 7 C 1 py Val( 2p) 1.12060 -0.29931 8 C 1 py Ryd( 3p) 0.00328 0.48124 9 C 1 pz Val( 2p) 0.93854 -0.28516 10 C 1 pz Ryd( 3p) 0.00334 0.43148 11 C 1 dxy Ryd( 3d) 0.00088 2.32160 12 C 1 dxz Ryd( 3d) 0.00017 1.84515 13 C 1 dyz Ryd( 3d) 0.00135 2.18414 14 C 1 dx2y2 Ryd( 3d) 0.00046 1.97358 15 C 1 dz2 Ryd( 3d) 0.00085 2.14303 16 H 2 S Val( 1S) 0.71681 -0.09015 17 H 2 S Ryd( 2S) 0.00062 0.50402 18 H 2 px Ryd( 2p) 0.00030 2.66969 19 H 2 py Ryd( 2p) 0.00016 2.32623 20 H 2 pz Ryd( 2p) 0.00005 2.11674 21 H 3 S Val( 1S) 0.72527 -0.09951 22 H 3 S Ryd( 2S) 0.00048 0.46686 23 H 3 px Ryd( 2p) 0.00022 2.54498 24 H 3 py Ryd( 2p) 0.00022 2.42842 25 H 3 pz Ryd( 2p) 0.00005 2.10638 26 H 4 S Val( 1S) 0.72951 -0.10255 27 H 4 S Ryd( 2S) 0.00050 0.46721 28 H 4 px Ryd( 2p) 0.00006 2.16573 29 H 4 py Ryd( 2p) 0.00012 2.34297 30 H 4 pz Ryd( 2p) 0.00033 2.56877 31 C 5 S Cor( 1S) 1.99946 -10.30720 32 C 5 S Val( 2S) 1.11683 -0.49284 33 C 5 S Ryd( 3S) 0.00127 1.11983 34 C 5 S Ryd( 4S) 0.00001 4.12128 35 C 5 px Val( 2p) 0.90264 -0.28770 36 C 5 px Ryd( 3p) 0.00338 0.42953 37 C 5 py Val( 2p) 1.16304 -0.30779 38 C 5 py Ryd( 3p) 0.00326 0.48282 39 C 5 pz Val( 2p) 1.28864 -0.31675 40 C 5 pz Ryd( 3p) 0.00302 0.51321 41 C 5 dxy Ryd( 3d) 0.00123 2.19104 42 C 5 dxz Ryd( 3d) 0.00017 1.85127 43 C 5 dyz Ryd( 3d) 0.00094 2.31911 44 C 5 dx2y2 Ryd( 3d) 0.00047 1.93861 45 C 5 dz2 Ryd( 3d) 0.00092 2.16079 46 H 6 S Val( 1S) 0.72218 -0.10114 47 H 6 S Ryd( 2S) 0.00046 0.46223 48 H 6 px Ryd( 2p) 0.00029 2.50035 49 H 6 py Ryd( 2p) 0.00015 2.41887 50 H 6 pz Ryd( 2p) 0.00006 2.15937 51 H 7 S Val( 1S) 0.72824 -0.10601 52 H 7 S Ryd( 2S) 0.00051 0.46551 53 H 7 px Ryd( 2p) 0.00006 2.10104 54 H 7 py Ryd( 2p) 0.00018 2.36557 55 H 7 pz Ryd( 2p) 0.00026 2.59768 56 H 8 S Val( 1S) 0.72824 -0.10601 57 H 8 S Ryd( 2S) 0.00051 0.46551 58 H 8 px Ryd( 2p) 0.00006 2.10104 59 H 8 py Ryd( 2p) 0.00018 2.36557 60 H 8 pz Ryd( 2p) 0.00026 2.59769 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 1.10038 64 C 9 S Ryd( 4S) 0.00001 4.12384 65 C 9 px Val( 2p) 1.29633 -0.31276 66 C 9 px Ryd( 3p) 0.00298 0.51965 67 C 9 py Val( 2p) 1.12060 -0.29931 68 C 9 py Ryd( 3p) 0.00328 0.48124 69 C 9 pz Val( 2p) 0.93854 -0.28516 70 C 9 pz Ryd( 3p) 0.00334 0.43148 71 C 9 dxy Ryd( 3d) 0.00088 2.32160 72 C 9 dxz Ryd( 3d) 0.00017 1.84515 73 C 9 dyz Ryd( 3d) 0.00135 2.18414 74 C 9 dx2y2 Ryd( 3d) 0.00046 1.97358 75 C 9 dz2 Ryd( 3d) 0.00085 2.14303 76 H 10 S Val( 1S) 0.71681 -0.09015 77 H 10 S Ryd( 2S) 0.00062 0.50402 78 H 10 px Ryd( 2p) 0.00030 2.66969 79 H 10 py Ryd( 2p) 0.00016 2.32623 80 H 10 pz Ryd( 2p) 0.00005 2.11674 81 H 11 S Val( 1S) 0.72951 -0.10255 82 H 11 S Ryd( 2S) 0.00050 0.46721 83 H 11 px Ryd( 2p) 0.00006 2.16573 84 H 11 py Ryd( 2p) 0.00012 2.34297 85 H 11 pz Ryd( 2p) 0.00033 2.56876 86 H 12 S Val( 1S) 0.72527 -0.09951 87 H 12 S Ryd( 2S) 0.00048 0.46686 88 H 12 px Ryd( 2p) 0.00022 2.54498 89 H 12 py Ryd( 2p) 0.00022 2.42842 90 H 12 pz Ryd( 2p) 0.00005 2.10637 91 C 13 S Cor( 1S) 1.99915 -10.34206 92 C 13 S Val( 2S) 1.05528 -0.47725 93 C 13 S Ryd( 3S) 0.00201 1.23113 94 C 13 S Ryd( 4S) 0.00004 4.18102 95 C 13 px Val( 2p) 0.92135 -0.31017 96 C 13 px Ryd( 3p) 0.00333 0.47122 97 C 13 py Val( 2p) 1.04674 -0.32370 98 C 13 py Ryd( 3p) 0.00184 0.45364 99 C 13 pz Val( 2p) 1.31922 -0.34819 100 C 13 pz Ryd( 3p) 0.00431 0.69611 101 C 13 dxy Ryd( 3d) 0.00140 2.07490 102 C 13 dxz Ryd( 3d) 0.00037 1.82422 103 C 13 dyz Ryd( 3d) 0.00100 2.29072 104 C 13 dx2y2 Ryd( 3d) 0.00065 1.95691 105 C 13 dz2 Ryd( 3d) 0.00095 2.10099 106 H 14 S Val( 1S) 0.68973 -0.10785 107 H 14 S Ryd( 2S) 0.00091 0.44777 108 H 14 px Ryd( 2p) 0.00006 2.16039 109 H 14 py Ryd( 2p) 0.00019 2.37917 110 H 14 pz Ryd( 2p) 0.00027 2.59111 111 H 15 S Val( 1S) 0.68973 -0.10785 112 H 15 S Ryd( 2S) 0.00091 0.44777 113 H 15 px Ryd( 2p) 0.00006 2.16039 114 H 15 py Ryd( 2p) 0.00019 2.37916 115 H 15 pz Ryd( 2p) 0.00027 2.59111 116 C 16 S Cor( 1S) 1.99940 -10.27353 117 C 16 S Val( 2S) 0.83804 -0.32313 118 C 16 S Ryd( 3S) 0.00738 0.93427 119 C 16 S Ryd( 4S) 0.00029 3.48949 120 C 16 px Val( 2p) 0.99191 -0.15438 121 C 16 px Ryd( 3p) 0.01578 0.56761 122 C 16 py Val( 2p) 0.97788 -0.24499 123 C 16 py Ryd( 3p) 0.00534 0.53276 124 C 16 pz Val( 2p) 0.95090 -0.27664 125 C 16 pz Ryd( 3p) 0.00233 0.46878 126 C 16 dxy Ryd( 3d) 0.00047 2.51503 127 C 16 dxz Ryd( 3d) 0.00055 2.09249 128 C 16 dyz Ryd( 3d) 0.00028 1.73461 129 C 16 dx2y2 Ryd( 3d) 0.00058 2.37288 130 C 16 dz2 Ryd( 3d) 0.00019 1.95616 131 N 17 S Cor( 1S) 1.99966 -14.24950 132 N 17 S Val( 2S) 1.59681 -0.75083 133 N 17 S Ryd( 3S) 0.00415 1.73393 134 N 17 S Ryd( 4S) 0.00000 3.91901 135 N 17 px Val( 2p) 1.39903 -0.33177 136 N 17 px Ryd( 3p) 0.00154 0.64313 137 N 17 py Val( 2p) 1.11083 -0.31116 138 N 17 py Ryd( 3p) 0.00093 0.64928 139 N 17 pz Val( 2p) 1.05917 -0.30481 140 N 17 pz Ryd( 3p) 0.00023 0.65135 141 N 17 dxy Ryd( 3d) 0.00411 2.03432 142 N 17 dxz Ryd( 3d) 0.00350 1.69261 143 N 17 dyz Ryd( 3d) 0.00082 1.61291 144 N 17 dx2y2 Ryd( 3d) 0.00407 1.86793 145 N 17 dz2 Ryd( 3d) 0.00137 1.78352 146 N 18 S Cor( 1S) 1.99950 -14.50012 147 N 18 S Val( 2S) 1.25953 -0.83729 148 N 18 S Ryd( 3S) 0.00071 1.53825 149 N 18 S Ryd( 4S) 0.00001 3.83141 150 N 18 px Val( 2p) 1.32830 -0.51446 151 N 18 px Ryd( 3p) 0.00033 0.76755 152 N 18 py Val( 2p) 1.33982 -0.51464 153 N 18 py Ryd( 3p) 0.00044 0.79827 154 N 18 pz Val( 2p) 1.35549 -0.51536 155 N 18 pz Ryd( 3p) 0.00039 0.82629 156 N 18 dxy Ryd( 3d) 0.00110 2.10127 157 N 18 dxz Ryd( 3d) 0.00070 1.70620 158 N 18 dyz Ryd( 3d) 0.00101 2.11366 159 N 18 dx2y2 Ryd( 3d) 0.00070 1.80861 160 N 18 dz2 Ryd( 3d) 0.00103 2.01859 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48854 1.99946 4.47441 0.01468 6.48854 H 2 0.28206 0.00000 0.71681 0.00113 0.71794 H 3 0.27375 0.00000 0.72527 0.00098 0.72625 H 4 0.26948 0.00000 0.72951 0.00101 0.73052 C 5 -0.48530 1.99946 4.47115 0.01468 6.48530 H 6 0.27686 0.00000 0.72218 0.00096 0.72314 H 7 0.27074 0.00000 0.72824 0.00101 0.72926 H 8 0.27074 0.00000 0.72824 0.00101 0.72926 C 9 -0.48854 1.99946 4.47441 0.01468 6.48854 H 10 0.28206 0.00000 0.71681 0.00113 0.71794 H 11 0.26948 0.00000 0.72951 0.00101 0.73052 H 12 0.27375 0.00000 0.72527 0.00098 0.72625 C 13 -0.35763 1.99915 4.34259 0.01589 6.35763 H 14 0.30884 0.00000 0.68973 0.00143 0.69116 H 15 0.30884 0.00000 0.68973 0.00143 0.69116 C 16 0.20868 1.99940 3.75873 0.03319 5.79132 N 17 -0.18624 1.99966 5.16584 0.02074 7.18624 N 18 -0.28904 1.99950 5.28314 0.00641 7.28904 ======================================================================= * Total * 1.00000 13.99608 39.87159 0.13233 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87159 ( 99.6790% of 40) Natural Minimal Basis 53.86767 ( 99.7549% of 54) Natural Rydberg Basis 0.13233 ( 0.2451% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 2 1S( 0.72) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.72) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 10 1S( 0.72) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 14 1S( 0.69) H 15 1S( 0.69) C 16 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 17 [core]2S( 1.60)2p( 3.57)3d( 0.01) N 18 [core]2S( 1.26)2p( 4.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 53.68735 0.31265 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69129 ( 99.228% of 40) ================== ============================ Total Lewis 53.68735 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23955 ( 0.444% of 54) Rydberg non-Lewis 0.07310 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31265 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98996) BD ( 1) C 1 - H 2 ( 64.14%) 0.8009* C 1 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 0.7481 -0.0135 -0.4120 -0.0088 0.0178 -0.0227 -0.0149 0.0039 -0.0022 0.0121 -0.0110 ( 35.86%) 0.5988* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0192 0.0130 0.0033 2. (1.98975) BD ( 1) C 1 - H 3 ( 63.66%) 0.7979* C 1 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.6590 -0.0134 0.5463 0.0062 -0.0305 0.0220 -0.0184 0.0040 0.0033 -0.0058 0.0110 ( 36.34%) 0.6028* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0160 -0.0164 -0.0032 3. (1.99102) BD ( 1) C 1 - H 4 ( 63.48%) 0.7968* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.0567 0.0020 0.5150 -0.0250 -0.6830 -0.0117 -0.0019 0.0023 -0.0200 -0.0090 0.0065 ( 36.52%) 0.6043* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0012 -0.0096 0.0211 4. (1.98448) BD ( 1) C 1 - N 18 ( 33.12%) 0.5755* C 1 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.0437 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 18 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 5. (1.98974) BD ( 1) C 5 - H 6 ( 63.82%) 0.7988* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.6316 -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 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0197 0.0122 0.0000 6. (1.99104) BD ( 1) C 5 - H 7 ( 63.55%) 0.7972* C 5 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.0233 -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 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0052 -0.0141 -0.0177 7. (1.99104) BD ( 1) C 5 - H 8 ( 63.55%) 0.7972* C 5 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.0233 -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 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0052 -0.0141 0.0177 8. (1.98350) BD ( 1) C 5 - N 18 ( 33.36%) 0.5776* C 5 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 -0.7720 -0.0313 0.4419 0.0219 0.0000 0.0000 0.0302 0.0000 0.0000 -0.0178 0.0207 ( 66.64%) 0.8163* N 18 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 9. (1.98996) BD ( 1) C 9 - H 10 ( 64.14%) 0.8009* C 9 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 0.7481 -0.0135 -0.4120 -0.0088 -0.0178 0.0227 -0.0149 -0.0039 0.0022 0.0121 -0.0110 ( 35.86%) 0.5988* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0192 0.0130 -0.0033 10. (1.99102) BD ( 1) C 9 - H 11 ( 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 -0.0567 0.0020 0.5150 -0.0250 0.6830 0.0117 -0.0019 -0.0023 0.0200 -0.0090 0.0065 ( 36.52%) 0.6043* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0012 -0.0096 -0.0211 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 0.6590 -0.0134 0.5463 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 18 ( 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 18 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. (1.97039) BD ( 1) C 13 - H 14 ( 65.40%) 0.8087* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 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 14 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0007 -0.0152 -0.0180 14. (1.97039) BD ( 1) C 13 - H 15 ( 65.40%) 0.8087* C 13 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 -0.0036 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. (1.98886) BD ( 1) C 13 - C 16 ( 51.35%) 0.7166* C 13 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5196 -0.0093 0.0016 0.7524 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 16 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 16. (1.97747) BD ( 1) C 13 - N 18 ( 35.48%) 0.5956* C 13 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 ( 64.52%) 0.8033* N 18 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 0.0038 0.0000 0.0000 0.0166 0.0000 0.0000 0.0024 -0.0097 17. (1.99595) BD ( 1) C 16 - N 17 ( 42.68%) 0.6533* C 16 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 17 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 16 - N 17 ( 47.13%) 0.6865* C 16 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 -0.0133 0.0000 0.0000 ( 52.87%) 0.7271* N 17 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 16 - N 17 ( 49.36%) 0.7026* C 16 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 0.4601 -0.0087 0.8869 -0.0209 0.0000 0.0000 0.0102 0.0000 0.0000 0.0174 0.0011 ( 50.64%) 0.7116* N 17 s( 0.03%)p99.99( 99.57%)d15.42( 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. (1.99945) CR ( 1) C 1 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 21. (1.99946) CR ( 1) C 5 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 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. (1.99915) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99940) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99965) CR ( 1) N 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 0.0004 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99950) CR ( 1) N 18 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 27. (1.96784) LP ( 1) N 17 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. (0.00309) RY*( 1) C 1 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0266 -0.0018 0.0029 0.1147 -0.0159 -0.7867 0.0128 0.5273 0.0282 0.0285 -0.1290 0.0625 0.2580 29. (0.00283) RY*( 2) C 1 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0069 -0.0035 -0.0226 -0.9456 -0.0032 -0.1208 -0.0005 0.0304 -0.2312 -0.1822 -0.0195 0.0495 0.0128 30. (0.00149) RY*( 3) C 1 s( 59.56%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 -0.0031 0.0222 0.0268 -0.3308 0.0378 -0.5257 0.0180 0.0041 0.1136 -0.0344 0.0391 31. (0.00029) RY*( 4) C 1 s( 37.65%)p 1.56( 58.68%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 0.0013 -0.0361 -0.0200 0.4343 -0.0291 0.6290 -0.0071 0.0019 0.1511 -0.0761 0.0900 32. (0.00002) RY*( 5) C 1 s( 0.72%)p 7.87( 5.70%)d99.99( 93.57%) 33. (0.00002) RY*( 6) C 1 s( 0.14%)p22.51( 3.18%)d99.99( 96.68%) 34. (0.00002) RY*( 7) C 1 s( 3.54%)p 0.69( 2.44%)d26.56( 94.02%) 35. (0.00001) RY*( 8) C 1 s( 1.07%)p 0.72( 0.78%)d91.65( 98.15%) 36. (0.00002) RY*( 9) C 1 s( 3.66%)p 1.72( 6.29%)d24.58( 90.05%) 37. (0.00000) RY*(10) C 1 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.09%) 38. (0.00062) RY*( 1) H 2 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0124 -0.0358 -0.0169 39. (0.00006) RY*( 2) H 2 s( 0.13%)p99.99( 99.87%) 40. (0.00005) RY*( 3) H 2 s( 0.02%)p99.99( 99.98%) 41. (0.00001) RY*( 4) H 2 s( 0.09%)p99.99( 99.91%) 42. (0.00048) RY*( 1) H 3 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0275 -0.0327 -0.0119 43. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.25%)p99.99( 99.75%) 46. (0.00050) RY*( 1) H 4 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0014 0.0108 -0.0408 47. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 50. (0.00310) RY*( 1) C 5 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 51. (0.00304) RY*( 2) C 5 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 52. (0.00137) RY*( 3) C 5 s( 61.05%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0070 0.7813 0.0068 0.0375 -0.5284 -0.0232 0.2992 0.0000 0.0000 -0.0893 0.0000 0.0000 0.0691 -0.0780 53. (0.00027) RY*( 4) C 5 s( 36.53%)p 1.66( 60.48%)d 0.08( 2.99%) 0.0000 0.0170 0.5738 0.1891 -0.0301 0.6632 0.0180 -0.4046 0.0000 0.0000 -0.1090 0.0000 0.0000 0.1013 -0.0880 54. (0.00002) RY*( 5) C 5 s( 2.93%)p 1.24( 3.64%)d31.90( 93.43%) 55. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 4.84%)d19.66( 95.16%) 56. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 4.87%)d19.52( 95.13%) 57. (0.00002) RY*( 8) C 5 s( 1.51%)p 3.35( 5.07%)d61.76( 93.42%) 58. (0.00001) RY*( 9) C 5 s( 2.14%)p 0.28( 0.59%)d45.44( 97.27%) 59. (0.00000) RY*(10) C 5 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 60. (0.00046) RY*( 1) H 6 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0362 -0.0229 0.0000 61. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 62. (0.00006) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 63. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 64. (0.00051) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0238 0.0183 0.0341 65. (0.00005) RY*( 2) H 7 s( 0.01%)p99.99( 99.99%) 66. (0.00005) RY*( 3) H 7 s( 0.01%)p 1.00( 99.99%) 67. (0.00000) RY*( 4) H 7 s( 0.24%)p99.99( 99.76%) 68. (0.00051) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0238 0.0183 -0.0341 69. (0.00005) RY*( 2) H 8 s( 0.01%)p99.99( 99.99%) 70. (0.00005) RY*( 3) H 8 s( 0.01%)p 1.00( 99.99%) 71. (0.00000) RY*( 4) H 8 s( 0.24%)p99.99( 99.76%) 72. (0.00309) RY*( 1) C 9 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0266 -0.0018 0.0029 0.1147 -0.0159 -0.7867 -0.0128 -0.5273 0.0282 -0.0285 0.1290 0.0625 0.2580 73. (0.00283) RY*( 2) C 9 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0069 -0.0035 -0.0226 -0.9456 -0.0032 -0.1208 0.0005 -0.0304 -0.2312 0.1822 0.0195 0.0495 0.0128 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 -0.3308 -0.0378 0.5257 0.0180 -0.0041 -0.1136 -0.0344 0.0391 75. (0.00029) RY*( 4) C 9 s( 37.65%)p 1.56( 58.68%)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 76. (0.00002) RY*( 5) C 9 s( 0.72%)p 7.87( 5.70%)d99.99( 93.57%) 77. (0.00002) RY*( 6) C 9 s( 0.14%)p22.51( 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%)d91.65( 98.15%) 80. (0.00002) RY*( 9) C 9 s( 3.66%)p 1.72( 6.29%)d24.58( 90.05%) 81. (0.00000) RY*(10) C 9 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.09%) 82. (0.00062) RY*( 1) H 10 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0124 -0.0358 0.0169 83. (0.00006) RY*( 2) H 10 s( 0.13%)p99.99( 99.87%) 84. (0.00005) RY*( 3) H 10 s( 0.02%)p99.99( 99.98%) 85. (0.00001) RY*( 4) H 10 s( 0.09%)p99.99( 99.91%) 86. (0.00050) RY*( 1) H 11 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0014 0.0108 0.0408 87. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 90. (0.00048) RY*( 1) H 12 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0275 -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. (0.00384) RY*( 1) C 13 s( 0.00%)p 1.00( 91.02%)d 0.10( 8.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0324 0.9535 0.0000 -0.0852 -0.2872 0.0000 0.0000 95. (0.00324) RY*( 2) C 13 s( 0.73%)p99.99( 88.44%)d14.87( 10.83%) 0.0000 -0.0011 0.0802 0.0292 -0.0072 0.8387 -0.0190 -0.4250 0.0000 0.0000 0.0170 0.0000 0.0000 -0.3189 0.0797 96. (0.00182) RY*( 3) C 13 s( 87.80%)p 0.12( 10.34%)d 0.02( 1.86%) 0.0000 0.0025 0.9369 0.0109 -0.0140 0.0435 -0.0290 0.3170 0.0000 0.0000 -0.0974 0.0000 0.0000 -0.0854 -0.0426 97. (0.00064) RY*( 4) C 13 s( 1.70%)p30.66( 51.97%)d27.33( 46.33%) 0.0000 0.0128 0.1262 -0.0294 0.0065 -0.4665 0.0027 -0.5496 0.0000 0.0000 -0.4802 0.0000 0.0000 -0.4444 0.1878 98. (0.00038) RY*( 5) C 13 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 -0.0261 0.0000 0.9318 -0.3620 0.0000 0.0000 99. (0.00037) RY*( 6) C 13 s( 8.27%)p 4.67( 38.62%)d 6.42( 53.11%) 0.0000 0.0090 0.2874 -0.0054 0.0355 -0.2238 0.0261 -0.5781 0.0000 0.0000 0.6573 -0.0001 0.0000 0.2333 -0.2112 100. (0.00004) RY*( 7) C 13 s( 0.67%)p15.43( 10.30%)d99.99( 89.04%) 101. (0.00003) RY*( 8) C 13 s( 97.33%)p 0.00( 0.17%)d 0.03( 2.49%) 102. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 8.95%)d10.17( 91.05%) 103. (0.00001) RY*(10) C 13 s( 3.47%)p 0.13( 0.44%)d27.66( 96.09%) 104. (0.00094) RY*( 1) H 14 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 0.1217 -0.0235 0.0700 105. (0.00005) RY*( 2) H 14 s( 1.36%)p72.65( 98.64%) 106. (0.00005) RY*( 3) H 14 s( 0.43%)p99.99( 99.57%) 107. (0.00001) RY*( 4) H 14 s( 0.29%)p99.99( 99.71%) 108. (0.00094) RY*( 1) H 15 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 0.1217 -0.0235 -0.0700 109. (0.00005) RY*( 2) H 15 s( 1.36%)p72.65( 98.64%) 110. (0.00005) RY*( 3) H 15 s( 0.43%)p99.99( 99.57%) 111. (0.00001) RY*( 4) H 15 s( 0.29%)p99.99( 99.71%) 112. (0.01851) RY*( 1) C 16 s( 17.98%)p 4.53( 81.39%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 0.0589 -0.7990 -0.0231 0.4141 0.0000 0.0000 -0.0486 0.0000 0.0000 0.0482 -0.0399 113. (0.00266) RY*( 2) C 16 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 114. (0.00211) RY*( 3) C 16 s( 15.16%)p 5.24( 79.44%)d 0.36( 5.40%) 0.0000 -0.0184 0.3819 0.0735 0.0336 0.5541 0.0170 0.6971 0.0000 0.0000 -0.1679 0.0000 0.0000 -0.1602 0.0127 115. (0.00086) RY*( 4) C 16 s( 67.52%)p 0.32( 21.74%)d 0.16( 10.74%) 0.0000 -0.0087 0.7567 0.3202 0.0281 0.1323 -0.0161 -0.4459 0.0000 0.0000 0.2555 0.0000 0.0000 0.2051 -0.0027 116. (0.00009) RY*( 5) C 16 s( 66.85%)p 0.06( 4.04%)d 0.44( 29.11%) 117. (0.00003) RY*( 6) C 16 s( 0.00%)p 1.00( 7.01%)d13.26( 92.99%) 118. (0.00002) RY*( 7) C 16 s( 23.27%)p 0.28( 6.58%)d 3.02( 70.16%) 119. (0.00001) RY*( 8) C 16 s( 8.94%)p 0.68( 6.11%)d 9.51( 84.95%) 120. (0.00001) RY*( 9) C 16 s( 0.00%)p 1.00( 7.60%)d12.16( 92.40%) 121. (0.00000) RY*(10) C 16 s( 0.22%)p 3.86( 0.86%)d99.99( 98.91%) 122. (0.00222) RY*( 1) N 17 s( 72.04%)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 123. (0.00016) RY*( 2) N 17 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 124. (0.00002) RY*( 3) N 17 s( 6.61%)p12.59( 83.27%)d 1.53( 10.12%) 125. (0.00000) RY*( 4) N 17 s( 96.04%)p 0.04( 3.87%)d 0.00( 0.09%) 126. (0.00001) RY*( 5) N 17 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 127. (0.00000) RY*( 6) N 17 s( 2.82%)p 4.21( 11.87%)d30.26( 85.31%) 128. (0.00000) RY*( 7) N 17 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 129. (0.00000) RY*( 8) N 17 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 130. (0.00000) RY*( 9) N 17 s( 0.41%)p21.80( 8.96%)d99.99( 90.63%) 131. (0.00000) RY*(10) N 17 s( 0.77%)p 5.64( 4.32%)d99.99( 94.91%) 132. (0.00075) RY*( 1) N 18 s( 72.03%)p 0.10( 6.88%)d 0.29( 21.09%) 0.0000 0.0011 0.8487 -0.0029 0.0045 -0.2231 0.0009 0.1379 0.0000 0.0000 -0.2729 0.0000 0.0000 -0.3463 -0.1285 133. (0.00075) RY*( 2) N 18 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 134. (0.00068) RY*( 3) N 18 s( 14.53%)p 0.02( 0.24%)d 5.87( 85.23%) 0.0000 0.0008 0.3805 0.0224 0.0008 0.0348 0.0074 -0.0333 0.0000 0.0000 0.0477 0.0000 0.0000 0.5992 0.7007 135. (0.00065) RY*( 4) N 18 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 0.0000 136. (0.00061) RY*( 5) N 18 s( 5.12%)p 7.64( 39.11%)d10.90( 55.78%) 0.0000 0.0008 0.2233 -0.0363 0.0101 0.3901 -0.0127 -0.4885 0.0000 0.0000 -0.2045 0.0000 0.0000 0.4657 -0.5469 137. (0.00057) RY*( 6) N 18 s( 6.30%)p 0.42( 2.65%)d14.45( 91.04%) 0.0000 0.0000 0.2502 0.0209 -0.0184 -0.1037 -0.0114 0.1238 0.0000 0.0000 0.8946 0.0000 0.0000 0.1360 -0.3026 138. (0.00040) RY*( 7) N 18 s( 1.66%)p32.22( 53.54%)d26.96( 44.80%) 0.0000 0.0003 0.1156 -0.0570 -0.0046 0.3068 0.0101 -0.6642 0.0000 0.0000 0.2822 0.0000 0.0000 -0.5181 0.3160 139. (0.00022) RY*( 8) N 18 s( 0.00%)p 1.00( 66.18%)d 0.51( 33.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 0.8134 0.0000 -0.2184 -0.5390 0.0000 0.0000 140. (0.00021) RY*( 9) N 18 s( 0.92%)p99.99( 97.22%)d 2.02( 1.86%) 0.0000 0.0031 0.0955 0.0096 -0.0035 0.8315 0.0015 0.5300 0.0000 0.0000 0.0285 0.0000 0.0000 -0.1276 0.0388 141. (0.00001) RY*(10) N 18 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 142. (0.00556) BD*( 1) C 1 - H 2 ( 35.86%) 0.5988* C 1 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 -0.7481 0.0135 0.4120 0.0088 -0.0178 0.0227 0.0149 -0.0039 0.0022 -0.0121 0.0110 ( 64.14%) -0.8009* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0192 -0.0130 -0.0033 143. (0.00412) BD*( 1) C 1 - H 3 ( 36.34%) 0.6028* C 1 s( 26.51%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.6590 0.0134 -0.5463 -0.0062 0.0305 -0.0220 0.0184 -0.0040 -0.0033 0.0058 -0.0110 ( 63.66%) -0.7979* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0160 0.0164 0.0032 144. (0.00443) BD*( 1) C 1 - H 4 ( 36.52%) 0.6043* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.0567 -0.0020 -0.5150 0.0250 0.6830 0.0117 0.0019 -0.0023 0.0200 0.0090 -0.0065 ( 63.48%) -0.7968* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0012 0.0096 -0.0211 145. (0.01787) BD*( 1) C 1 - N 18 ( 66.88%) 0.8178* C 1 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.0437 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 18 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 146. (0.00406) BD*( 1) C 5 - H 6 ( 36.18%) 0.6015* C 5 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.6316 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 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0197 -0.0122 0.0000 147. (0.00470) BD*( 1) C 5 - H 7 ( 36.45%) 0.6037* C 5 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.0233 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 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0052 0.0141 0.0177 148. (0.00470) BD*( 1) C 5 - H 8 ( 36.45%) 0.6037* C 5 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.0233 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 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0052 0.0141 -0.0177 149. (0.01630) BD*( 1) C 5 - N 18 ( 66.64%) 0.8163* C 5 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 -0.7720 -0.0313 0.4419 0.0219 0.0000 0.0000 0.0302 0.0000 0.0000 -0.0178 0.0207 ( 33.36%) -0.5776* N 18 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 150. (0.00556) BD*( 1) C 9 - H 10 ( 35.86%) 0.5988* C 9 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 -0.7481 0.0135 0.4120 0.0088 0.0178 -0.0227 0.0149 0.0039 -0.0022 -0.0121 0.0110 ( 64.14%) -0.8009* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0192 -0.0130 0.0033 151. (0.00443) BD*( 1) C 9 - H 11 ( 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 0.0567 -0.0020 -0.5150 0.0250 -0.6830 -0.0117 0.0019 0.0023 -0.0200 0.0090 -0.0065 ( 63.48%) -0.7968* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0012 0.0096 0.0211 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 -0.6590 0.0134 -0.5463 -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 18 ( 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 18 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. (0.01270) BD*( 1) C 13 - H 14 ( 34.60%) 0.5882* C 13 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -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 14 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0007 0.0152 0.0180 155. (0.01270) BD*( 1) C 13 - H 15 ( 34.60%) 0.5882* C 13 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 0.0036 -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. (0.02336) BD*( 1) C 13 - C 16 ( 48.65%) 0.6975* C 13 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5196 0.0093 -0.0016 -0.7524 -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 16 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 157. (0.04332) BD*( 1) C 13 - N 18 ( 64.52%) 0.8033* C 13 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 ( 35.48%) -0.5956* N 18 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 0.0038 0.0000 0.0000 0.0166 0.0000 0.0000 0.0024 -0.0097 158. (0.00989) BD*( 1) C 16 - N 17 ( 57.32%) 0.7571* C 16 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 17 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. (0.02867) BD*( 2) C 16 - N 17 ( 52.87%) 0.7271* C 16 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 -0.0133 0.0000 0.0000 ( 47.13%) -0.6865* N 17 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 16 - N 17 ( 50.64%) 0.7116* C 16 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 0.4601 -0.0087 0.8869 -0.0209 0.0000 0.0000 0.0102 0.0000 0.0000 0.0174 0.0011 ( 49.36%) -0.7026* N 17 s( 0.03%)p99.99( 99.57%)d15.42( 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 ======================================================================================== 16. BD ( 1) C 13 - N 18 90.0 221.9 90.0 223.4 1.4 -- -- -- 17. BD ( 1) C 16 - N 17 90.0 332.5 90.0 331.5 1.0 90.0 154.0 1.5 18. BD ( 2) C 16 - N 17 90.0 332.5 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 3) C 16 - N 17 90.0 332.5 90.0 62.5 90.0 90.0 63.3 89.2 27. LP ( 1) N 17 -- -- 90.0 332.4 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /149. BD*( 1) C 5 - N 18 2.58 0.76 0.040 2. BD ( 1) C 1 - H 3 /157. BD*( 1) C 13 - N 18 3.00 0.74 0.042 3. BD ( 1) C 1 - H 4 /153. BD*( 1) C 9 - N 18 2.59 0.77 0.040 4. BD ( 1) C 1 - N 18 / 51. RY*( 2) C 5 0.95 1.60 0.035 4. BD ( 1) C 1 - N 18 / 72. RY*( 1) C 9 1.27 1.59 0.040 4. BD ( 1) C 1 - N 18 / 94. RY*( 1) C 13 1.22 1.81 0.042 4. BD ( 1) C 1 - N 18 /147. BD*( 1) C 5 - H 7 1.06 1.18 0.032 4. BD ( 1) C 1 - N 18 /149. BD*( 1) C 5 - N 18 0.71 0.96 0.023 4. BD ( 1) C 1 - N 18 /151. BD*( 1) C 9 - H 11 1.01 1.19 0.031 4. BD ( 1) C 1 - N 18 /153. BD*( 1) C 9 - N 18 0.64 0.96 0.022 4. BD ( 1) C 1 - N 18 /154. BD*( 1) C 13 - H 14 0.99 1.17 0.030 4. BD ( 1) C 1 - N 18 /157. BD*( 1) C 13 - N 18 0.56 0.94 0.021 5. BD ( 1) C 5 - H 6 /157. BD*( 1) C 13 - N 18 2.64 0.74 0.040 6. BD ( 1) C 5 - H 7 /145. BD*( 1) C 1 - N 18 2.55 0.77 0.040 7. BD ( 1) C 5 - H 8 /153. BD*( 1) C 9 - N 18 2.55 0.77 0.040 8. BD ( 1) C 5 - N 18 / 29. RY*( 2) C 1 0.82 1.60 0.032 8. BD ( 1) C 5 - N 18 / 73. RY*( 2) C 9 0.82 1.60 0.032 8. BD ( 1) C 5 - N 18 / 95. RY*( 2) C 13 1.13 1.57 0.038 8. BD ( 1) C 5 - N 18 /142. BD*( 1) C 1 - H 2 1.05 1.20 0.032 8. BD ( 1) C 5 - N 18 /145. BD*( 1) C 1 - N 18 0.68 0.97 0.023 8. BD ( 1) C 5 - N 18 /150. BD*( 1) C 9 - H 10 1.05 1.20 0.032 8. BD ( 1) C 5 - N 18 /153. BD*( 1) C 9 - N 18 0.68 0.97 0.023 8. BD ( 1) C 5 - N 18 /156. BD*( 1) C 13 - C 16 1.59 1.18 0.039 8. BD ( 1) C 5 - N 18 /157. BD*( 1) C 13 - N 18 0.71 0.94 0.023 9. BD ( 1) C 9 - H 10 /149. BD*( 1) C 5 - N 18 2.58 0.76 0.040 10. BD ( 1) C 9 - H 11 /145. BD*( 1) C 1 - N 18 2.59 0.77 0.040 11. BD ( 1) C 9 - H 12 /157. BD*( 1) C 13 - N 18 3.00 0.74 0.042 12. BD ( 1) C 9 - N 18 / 28. RY*( 1) C 1 1.27 1.59 0.040 12. BD ( 1) C 9 - N 18 / 51. RY*( 2) C 5 0.95 1.60 0.035 12. BD ( 1) C 9 - N 18 / 94. RY*( 1) C 13 1.22 1.81 0.042 12. BD ( 1) C 9 - N 18 /144. BD*( 1) C 1 - H 4 1.01 1.19 0.031 12. BD ( 1) C 9 - N 18 /145. BD*( 1) C 1 - N 18 0.64 0.96 0.022 12. BD ( 1) C 9 - N 18 /148. BD*( 1) C 5 - H 8 1.06 1.18 0.032 12. BD ( 1) C 9 - N 18 /149. BD*( 1) C 5 - N 18 0.71 0.96 0.023 12. BD ( 1) C 9 - N 18 /155. BD*( 1) C 13 - H 15 0.99 1.17 0.030 12. BD ( 1) C 9 - N 18 /157. BD*( 1) C 13 - N 18 0.56 0.94 0.021 13. BD ( 1) C 13 - H 14 /113. RY*( 2) C 16 1.12 1.45 0.036 13. BD ( 1) C 13 - H 14 /145. BD*( 1) C 1 - N 18 2.64 0.78 0.041 13. BD ( 1) C 13 - H 14 /156. BD*( 1) C 13 - C 16 0.97 0.99 0.028 13. BD ( 1) C 13 - H 14 /158. BD*( 1) C 16 - N 17 3.72 1.46 0.066 13. BD ( 1) C 13 - H 14 /159. BD*( 2) C 16 - N 17 4.47 0.67 0.049 13. BD ( 1) C 13 - H 14 /160. BD*( 3) C 16 - N 17 1.08 0.67 0.024 14. BD ( 1) C 13 - H 15 /113. RY*( 2) C 16 1.12 1.45 0.036 14. BD ( 1) C 13 - H 15 /153. BD*( 1) C 9 - N 18 2.64 0.78 0.041 14. BD ( 1) C 13 - H 15 /156. BD*( 1) C 13 - C 16 0.97 0.99 0.028 14. BD ( 1) C 13 - H 15 /158. BD*( 1) C 16 - N 17 3.72 1.46 0.066 14. BD ( 1) C 13 - H 15 /159. BD*( 2) C 16 - N 17 4.47 0.67 0.049 14. BD ( 1) C 13 - H 15 /160. BD*( 3) C 16 - N 17 1.08 0.67 0.024 15. BD ( 1) C 13 - C 16 /122. RY*( 1) N 17 2.55 2.46 0.071 15. BD ( 1) C 13 - C 16 /149. BD*( 1) C 5 - N 18 1.53 0.96 0.034 15. BD ( 1) C 13 - C 16 /154. BD*( 1) C 13 - H 14 0.61 1.16 0.024 15. BD ( 1) C 13 - C 16 /155. BD*( 1) C 13 - H 15 0.61 1.16 0.024 15. BD ( 1) C 13 - C 16 /158. BD*( 1) C 16 - N 17 5.11 1.63 0.082 16. BD ( 1) C 13 - N 18 / 29. RY*( 2) C 1 0.86 1.60 0.033 16. BD ( 1) C 13 - N 18 / 50. RY*( 1) C 5 1.30 1.60 0.041 16. BD ( 1) C 13 - N 18 / 73. RY*( 2) C 9 0.86 1.60 0.033 16. BD ( 1) C 13 - N 18 /114. RY*( 3) C 16 0.61 1.62 0.028 16. BD ( 1) C 13 - N 18 /143. BD*( 1) C 1 - H 3 0.95 1.19 0.030 16. BD ( 1) C 13 - N 18 /145. BD*( 1) C 1 - N 18 0.53 0.97 0.020 16. BD ( 1) C 13 - N 18 /146. BD*( 1) C 5 - H 6 0.97 1.19 0.031 16. BD ( 1) C 13 - N 18 /152. BD*( 1) C 9 - H 12 0.95 1.19 0.030 16. BD ( 1) C 13 - N 18 /153. BD*( 1) C 9 - N 18 0.53 0.97 0.020 16. BD ( 1) C 13 - N 18 /158. BD*( 1) C 16 - N 17 2.05 1.64 0.052 16. BD ( 1) C 13 - N 18 /160. BD*( 3) C 16 - N 17 2.08 0.85 0.038 17. BD ( 1) C 16 - N 17 / 96. RY*( 3) C 13 0.54 2.41 0.032 17. BD ( 1) C 16 - N 17 /112. RY*( 1) C 16 1.17 1.74 0.040 17. BD ( 1) C 16 - N 17 /156. BD*( 1) C 13 - C 16 5.25 1.47 0.079 18. BD ( 2) C 16 - N 17 /154. BD*( 1) C 13 - H 14 2.02 0.76 0.035 18. BD ( 2) C 16 - N 17 /155. BD*( 1) C 13 - H 15 2.02 0.76 0.035 19. BD ( 3) C 16 - N 17 / 97. RY*( 4) C 13 0.50 1.70 0.026 19. BD ( 3) C 16 - N 17 /154. BD*( 1) C 13 - H 14 0.62 0.76 0.019 19. BD ( 3) C 16 - N 17 /155. BD*( 1) C 13 - H 15 0.62 0.76 0.019 19. BD ( 3) C 16 - N 17 /157. BD*( 1) C 13 - N 18 6.38 0.53 0.052 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.62 10.81 0.073 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.54 10.76 0.068 20. CR ( 1) C 1 / 46. RY*( 1) H 4 0.53 10.76 0.068 21. CR ( 1) C 5 / 60. RY*( 1) H 6 0.55 10.76 0.069 21. CR ( 1) C 5 / 64. RY*( 1) H 7 0.54 10.77 0.068 21. CR ( 1) C 5 / 68. RY*( 1) H 8 0.54 10.77 0.068 22. CR ( 1) C 9 / 82. RY*( 1) H 10 0.62 10.81 0.073 22. CR ( 1) C 9 / 86. RY*( 1) H 11 0.53 10.76 0.068 22. CR ( 1) C 9 / 90. RY*( 1) H 12 0.54 10.76 0.068 23. CR ( 1) C 13 /104. RY*( 1) H 14 0.56 10.82 0.069 23. CR ( 1) C 13 /108. RY*( 1) H 15 0.56 10.82 0.069 23. CR ( 1) C 13 /112. RY*( 1) C 16 1.23 10.86 0.104 23. CR ( 1) C 13 /140. RY*( 9) N 18 0.74 11.12 0.081 23. CR ( 1) C 13 /158. BD*( 1) C 16 - N 17 3.56 11.06 0.177 24. CR ( 1) C 16 / 95. RY*( 2) C 13 1.10 10.92 0.098 24. CR ( 1) C 16 /122. RY*( 1) N 17 0.91 11.82 0.093 24. CR ( 1) C 16 /123. RY*( 2) N 17 0.85 11.40 0.088 24. CR ( 1) C 16 /158. BD*( 1) C 16 - N 17 0.74 10.99 0.081 25. CR ( 1) N 17 /112. RY*( 1) C 16 6.68 14.77 0.282 25. CR ( 1) N 17 /156. BD*( 1) C 13 - C 16 4.76 14.50 0.236 26. CR ( 1) N 18 / 30. RY*( 3) C 1 0.78 15.39 0.098 26. CR ( 1) N 18 / 52. RY*( 3) C 5 0.76 15.43 0.097 26. CR ( 1) N 18 / 74. RY*( 3) C 9 0.78 15.39 0.098 27. LP ( 1) N 17 /112. RY*( 1) C 16 16.69 1.20 0.127 27. LP ( 1) N 17 /116. RY*( 5) C 16 0.81 4.49 0.054 27. LP ( 1) N 17 /156. BD*( 1) C 13 - C 16 12.71 0.94 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11N2) 1. BD ( 1) C 1 - H 2 1.98996 -0.72015 149(v) 2. BD ( 1) C 1 - H 3 1.98975 -0.72134 157(v) 3. BD ( 1) C 1 - H 4 1.99102 -0.72198 153(v) 4. BD ( 1) C 1 - N 18 1.98448 -0.92015 72(v),94(v),147(v),151(v) 154(v),51(v),149(g),153(g) 157(g) 5. BD ( 1) C 5 - H 6 1.98974 -0.72525 157(v) 6. BD ( 1) C 5 - H 7 1.99104 -0.72679 145(v) 7. BD ( 1) C 5 - H 8 1.99104 -0.72679 153(v) 8. BD ( 1) C 5 - N 18 1.98350 -0.92282 156(v),95(v),142(v),150(v) 29(v),73(v),157(g),145(g) 153(g) 9. BD ( 1) C 9 - H 10 1.98996 -0.72015 149(v) 10. BD ( 1) C 9 - H 11 1.99102 -0.72198 145(v) 11. BD ( 1) C 9 - H 12 1.98975 -0.72134 157(v) 12. BD ( 1) C 9 - N 18 1.98448 -0.92015 28(v),94(v),148(v),144(v) 155(v),51(v),149(g),145(g) 157(g) 13. BD ( 1) C 13 - H 14 1.97039 -0.74004 159(v),158(v),145(v),113(v) 160(v),156(g) 14. BD ( 1) C 13 - H 15 1.97039 -0.74004 159(v),158(v),153(v),113(v) 160(v),156(g) 15. BD ( 1) C 13 - C 16 1.98886 -0.91561 158(g),122(v),149(v),154(g) 155(g) 16. BD ( 1) C 13 - N 18 1.97747 -0.92414 160(v),158(v),50(v),146(v) 143(v),152(v),29(v),73(v) 114(v),145(g),153(g) 17. BD ( 1) C 16 - N 17 1.99595 -1.21721 156(g),112(g),96(v) 18. BD ( 2) C 16 - N 17 1.98640 -0.50922 154(v),155(v) 19. BD ( 3) C 16 - N 17 1.96827 -0.50996 157(v),154(v),155(v),97(v) 20. CR ( 1) C 1 1.99945 -10.30162 38(v),42(v),46(v) 21. CR ( 1) C 5 1.99946 -10.30706 60(v),64(v),68(v) 22. CR ( 1) C 9 1.99945 -10.30162 82(v),90(v),86(v) 23. CR ( 1) C 13 1.99915 -10.34251 158(v),112(v),140(v),104(v) 108(v) 24. CR ( 1) C 16 1.99940 -10.27373 95(v),122(v),123(v),158(g) 25. CR ( 1) N 17 1.99965 -14.25138 112(v),156(v) 26. CR ( 1) N 18 1.99950 -14.50021 30(v),74(v),52(v) 27. LP ( 1) N 17 1.96784 -0.68178 112(v),156(v),116(v) 28. RY*( 1) C 1 0.00309 0.66733 29. RY*( 2) C 1 0.00283 0.67227 30. RY*( 3) C 1 0.00149 0.89009 31. RY*( 4) C 1 0.00029 0.83123 32. RY*( 5) C 1 0.00002 2.20341 33. RY*( 6) C 1 0.00002 1.83002 34. RY*( 7) C 1 0.00002 2.11207 35. RY*( 8) C 1 0.00001 1.97542 36. RY*( 9) C 1 0.00002 2.07586 37. RY*( 10) C 1 0.00000 3.83411 38. RY*( 1) H 2 0.00062 0.50559 39. RY*( 2) H 2 0.00006 2.18102 40. RY*( 3) H 2 0.00005 2.16960 41. RY*( 4) H 2 0.00001 2.75523 42. RY*( 1) H 3 0.00048 0.46249 43. RY*( 2) H 3 0.00005 2.16545 44. RY*( 3) H 3 0.00005 2.14719 45. RY*( 4) H 3 0.00000 2.76648 46. RY*( 1) H 4 0.00050 0.46295 47. RY*( 2) H 4 0.00006 2.16411 48. RY*( 3) H 4 0.00005 2.14668 49. RY*( 4) H 4 0.00000 2.76597 50. RY*( 1) C 5 0.00310 0.67161 51. RY*( 2) C 5 0.00304 0.67759 52. RY*( 3) C 5 0.00137 0.93122 53. RY*( 4) C 5 0.00027 0.82956 54. RY*( 5) C 5 0.00002 2.12013 55. RY*( 6) C 5 0.00001 1.80887 56. RY*( 7) C 5 0.00001 2.19231 57. RY*( 8) C 5 0.00002 1.86324 58. RY*( 9) C 5 0.00001 2.13782 59. RY*( 10) C 5 0.00000 3.86305 60. RY*( 1) H 6 0.00046 0.45757 61. RY*( 2) H 6 0.00005 2.15431 62. RY*( 3) H 6 0.00006 2.15937 63. RY*( 4) H 6 0.00000 2.76454 64. RY*( 1) H 7 0.00051 0.46156 65. RY*( 2) H 7 0.00005 2.15113 66. RY*( 3) H 7 0.00005 2.15460 67. RY*( 4) H 7 0.00000 2.75748 68. RY*( 1) H 8 0.00051 0.46156 69. RY*( 2) H 8 0.00005 2.15113 70. RY*( 3) H 8 0.00005 2.15460 71. RY*( 4) H 8 0.00000 2.75748 72. RY*( 1) C 9 0.00309 0.66733 73. RY*( 2) C 9 0.00283 0.67227 74. RY*( 3) C 9 0.00149 0.89009 75. RY*( 4) C 9 0.00029 0.83123 76. RY*( 5) C 9 0.00002 2.20341 77. RY*( 6) C 9 0.00002 1.83002 78. RY*( 7) C 9 0.00002 2.11206 79. RY*( 8) C 9 0.00001 1.97542 80. RY*( 9) C 9 0.00002 2.07586 81. RY*( 10) C 9 0.00000 3.83411 82. RY*( 1) H 10 0.00062 0.50559 83. RY*( 2) H 10 0.00006 2.18102 84. RY*( 3) H 10 0.00005 2.16960 85. RY*( 4) H 10 0.00001 2.75523 86. RY*( 1) H 11 0.00050 0.46295 87. RY*( 2) H 11 0.00006 2.16411 88. RY*( 3) H 11 0.00005 2.14668 89. RY*( 4) H 11 0.00000 2.76597 90. RY*( 1) H 12 0.00048 0.46249 91. RY*( 2) H 12 0.00005 2.16545 92. RY*( 3) H 12 0.00005 2.14719 93. RY*( 4) H 12 0.00000 2.76648 94. RY*( 1) C 13 0.00384 0.88535 95. RY*( 2) C 13 0.00324 0.64940 96. RY*( 3) C 13 0.00182 1.19148 97. RY*( 4) C 13 0.00064 1.18573 98. RY*( 5) C 13 0.00038 1.94417 99. RY*( 6) C 13 0.00037 1.33346 100. RY*( 7) C 13 0.00004 1.99909 101. RY*( 8) C 13 0.00003 4.09625 102. RY*( 9) C 13 0.00001 1.97671 103. RY*( 10) C 13 0.00001 1.99140 104. RY*( 1) H 14 0.00094 0.47822 105. RY*( 2) H 14 0.00005 2.15886 106. RY*( 3) H 14 0.00005 2.19133 107. RY*( 4) H 14 0.00001 2.74343 108. RY*( 1) H 15 0.00094 0.47822 109. RY*( 2) H 15 0.00005 2.15886 110. RY*( 3) H 15 0.00005 2.19133 111. RY*( 4) H 15 0.00001 2.74343 112. RY*( 1) C 16 0.01851 0.52128 113. RY*( 2) C 16 0.00266 0.70684 114. RY*( 3) C 16 0.00211 0.69737 115. RY*( 4) C 16 0.00086 0.93529 116. RY*( 5) C 16 0.00009 3.80472 117. RY*( 6) C 16 0.00003 1.72139 118. RY*( 7) C 16 0.00002 2.41726 119. RY*( 8) C 16 0.00001 2.26267 120. RY*( 9) C 16 0.00001 1.86700 121. RY*( 10) C 16 0.00000 1.71772 122. RY*( 1) N 17 0.00222 1.54138 123. RY*( 2) N 17 0.00016 1.12178 124. RY*( 3) N 17 0.00002 0.98119 125. RY*( 4) N 17 0.00000 3.81619 126. RY*( 5) N 17 0.00001 0.64923 127. RY*( 6) N 17 0.00000 1.82109 128. RY*( 7) N 17 0.00000 1.69338 129. RY*( 8) N 17 0.00000 1.61321 130. RY*( 9) N 17 0.00000 1.68696 131. RY*( 10) N 17 0.00000 1.64823 132. RY*( 1) N 18 0.00075 1.51310 133. RY*( 2) N 18 0.00075 1.57214 134. RY*( 3) N 18 0.00068 1.71929 135. RY*( 4) N 18 0.00065 1.94765 136. RY*( 5) N 18 0.00061 1.72979 137. RY*( 6) N 18 0.00057 2.03468 138. RY*( 7) N 18 0.00040 1.26578 139. RY*( 8) N 18 0.00022 1.12426 140. RY*( 9) N 18 0.00021 0.77719 141. RY*( 10) N 18 0.00001 3.81912 142. BD*( 1) C 1 - H 2 0.00556 0.27686 143. BD*( 1) C 1 - H 3 0.00412 0.26946 144. BD*( 1) C 1 - H 4 0.00443 0.26686 145. BD*( 1) C 1 - N 18 0.01787 0.04443 146. BD*( 1) C 5 - H 6 0.00406 0.26673 147. BD*( 1) C 5 - H 7 0.00470 0.26294 148. BD*( 1) C 5 - H 8 0.00470 0.26294 149. BD*( 1) C 5 - N 18 0.01630 0.04343 150. BD*( 1) C 9 - H 10 0.00556 0.27686 151. BD*( 1) C 9 - H 11 0.00443 0.26686 152. BD*( 1) C 9 - H 12 0.00412 0.26946 153. BD*( 1) C 9 - N 18 0.01787 0.04443 154. BD*( 1) C 13 - H 14 0.01270 0.24914 155. BD*( 1) C 13 - H 15 0.01270 0.24914 156. BD*( 1) C 13 - C 16 0.02336 0.25338 157. BD*( 1) C 13 - N 18 0.04332 0.01926 158. BD*( 1) C 16 - N 17 0.00989 0.71767 159. BD*( 2) C 16 - N 17 0.02867 -0.07051 160. BD*( 3) C 16 - N 17 0.01520 -0.07047 ------------------------------- Total Lewis 53.68735 ( 99.4210%) Valence non-Lewis 0.23955 ( 0.4436%) Rydberg non-Lewis 0.07310 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-273|SP|RB3LYP|6-31G(d,p)|C5H11N2(1+)|PJM11| 19-Nov-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||NC H33CH2CN+ MO||1,1|C,0,0.58599746,-0.88691477,1.23742246|H,0,-0.3623523 ,-1.42356306,1.23343514|H,0,1.41765358,-1.59077156,1.21614058|H,0,0.65 638268,-0.25027585,2.11993843|C,0,1.97481195,0.73932012,0.00000393|H,0 ,2.79155584,0.01794097,-0.00000062|H,0,2.02685543,1.36004618,-0.894937 83|H,0,2.02685608,1.3600358,0.89495285|C,0,0.58599917,-0.88690502,-1.2 3742942|H,0,-0.36235019,-1.42355405,-1.23344716|H,0,0.65638485,-0.2502 5906,-2.11994025|H,0,1.41765573,-1.59076146,-1.21615233|C,0,-0.4683779 1,1.00180858,0.00000319|H,0,-0.353918,1.62853736,-0.88876857|H,0,-0.35 391881,1.62853088,0.88877965|C,0,-1.77680554,0.35428247,-0.00000063|N, 0,-2.80555074,-0.18085988,0.00000043|N,0,0.66689992,-0.01849075,0.||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-306.3937703|RMSD=2.042e-009|Dipol e=2.2325627,0.3977506,0.0000008|Quadrupole=-3.3500161,2.0267531,1.3232 63,-1.3784464,-0.0000011,0.0000031|PG=C01 [X(C5H11N2)]||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 19 16:51:54 2014.