Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89464/Gau-10613.inp" -scrdir="/home/scan-user-1/run/89464/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10614. 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: ES64L-G09RevD.01 24-Apr-2013 6-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6647743.cx1b/rwf ---------------------------------------------------- # rb3lyp/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=-5,116=1/1,2,3; 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)3ch2cn]+ MO analysis --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.6669 -0.01849 0. C -0.46837 1.00182 0. H -0.35391 1.62854 -0.88877 H -0.35392 1.62853 0.88878 C 0.58603 -0.88687 1.23746 H -0.36236 -1.42345 1.23355 H 1.41763 -1.59078 1.21614 H 0.65652 -0.2502 2.11995 C 0.58595 -0.88695 -1.23739 H 0.6562 -0.25033 -2.11993 H 1.41767 -1.59074 -1.21617 H -0.36236 -1.42368 -1.2333 C 1.97482 0.73931 -0.00007 H 2.02685 1.36014 0.8948 H 2.79156 0.01793 0.00004 H 2.02689 1.35992 -0.89509 C -1.7768 0.35429 -0.00001 N -2.80554 -0.18086 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666901 -0.018489 0.000001 2 6 0 -0.468375 1.001816 0.000002 3 1 0 -0.353914 1.628542 -0.888770 4 1 0 -0.353921 1.628529 0.888785 5 6 0 0.586025 -0.886866 1.237460 6 1 0 -0.362361 -1.423450 1.233553 7 1 0 1.417632 -1.590780 1.216141 8 1 0 0.656517 -0.250201 2.119949 9 6 0 0.585951 -0.886954 -1.237393 10 1 0 0.656204 -0.250333 -2.119933 11 1 0 1.417667 -1.590741 -1.216165 12 1 0 -0.362356 -1.423675 -1.233301 13 6 0 1.974820 0.739309 -0.000067 14 1 0 2.026855 1.360139 0.894802 15 1 0 2.791562 0.017928 0.000035 16 1 0 2.026886 1.359922 -0.895086 17 6 0 -1.776803 0.354291 -0.000007 18 7 0 -2.805542 -0.180862 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526392 0.000000 3 H 2.131827 1.093527 0.000000 4 H 2.131826 1.093528 1.777554 0.000000 5 C 1.513910 2.492023 3.425145 2.707819 0.000000 6 H 2.134232 2.723013 3.717388 3.071402 1.089667 7 H 2.124781 3.428931 4.234744 3.689107 1.089733 8 H 2.132599 2.706862 3.688229 2.463002 1.090457 9 C 1.513911 2.492027 2.707878 3.425149 2.474853 10 H 2.132600 2.706784 2.462981 3.688205 3.417921 11 H 2.124779 3.428931 3.689102 4.234742 2.684650 12 H 2.134233 2.723102 3.071612 3.717427 2.700417 13 C 1.511593 2.457257 2.646418 2.646471 2.470763 14 H 2.133251 2.674927 2.986843 2.395864 2.691177 15 H 2.124974 3.405176 3.643909 3.643896 2.685938 16 H 2.133250 2.675023 2.395914 2.987070 3.416414 17 C 2.471973 1.459888 2.106710 2.106709 2.941896 18 N 3.476237 2.619366 3.174010 3.174000 3.678651 6 7 8 9 10 6 H 0.000000 7 H 1.787926 0.000000 8 H 1.788945 1.786985 0.000000 9 C 2.700500 2.684565 3.417920 0.000000 10 H 3.695882 3.675045 4.239882 1.090457 0.000000 11 H 3.032756 2.432306 3.675058 1.089733 1.786985 12 H 2.466854 3.032498 3.695866 1.089667 1.788942 13 C 3.414932 2.686808 2.685428 2.470761 2.685511 14 H 3.683948 3.030237 2.443769 3.416414 3.682517 15 H 3.680539 2.440192 3.020653 2.686030 3.020924 16 H 4.241080 3.679010 3.682505 2.691081 2.443755 17 C 2.585087 3.932776 3.283393 2.941840 3.283166 18 N 3.005795 4.615415 4.060153 3.678578 4.059881 11 12 13 14 15 11 H 0.000000 12 H 1.787928 0.000000 13 C 2.686717 3.414932 0.000000 14 H 3.678993 4.241082 1.090381 0.000000 15 H 2.440194 3.680562 1.089706 1.785194 0.000000 16 H 3.029959 3.683921 1.090381 1.789889 1.785195 17 C 3.932789 2.585119 3.771328 4.034876 4.580731 18 N 4.615443 3.005791 4.868119 5.150477 5.600633 16 17 18 16 H 0.000000 17 C 4.034911 0.000000 18 N 5.150491 1.159609 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.666901 -0.018489 0.000001 2 6 0 -0.468375 1.001816 0.000002 3 1 0 -0.353914 1.628542 -0.888770 4 1 0 -0.353921 1.628529 0.888785 5 6 0 0.586025 -0.886866 1.237460 6 1 0 -0.362361 -1.423450 1.233553 7 1 0 1.417632 -1.590780 1.216141 8 1 0 0.656517 -0.250201 2.119949 9 6 0 0.585951 -0.886954 -1.237393 10 1 0 0.656204 -0.250333 -2.119933 11 1 0 1.417667 -1.590741 -1.216165 12 1 0 -0.362356 -1.423675 -1.233301 13 6 0 1.974820 0.739309 -0.000067 14 1 0 2.026855 1.360139 0.894802 15 1 0 2.791562 0.017928 0.000035 16 1 0 2.026886 1.359922 -0.895086 17 6 0 -1.776803 0.354291 -0.000007 18 7 0 -2.805542 -0.180862 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765752 1.7564370 1.7396918 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 315.9058341491 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=85138047. 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) = -306.393770310 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 0.00411 0.01291 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17188 0.27894 Alpha virt. eigenvalues -- 0.27956 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 0.82388 0.99768 1.02748 1.09795 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 -- 2.71236 2.73172 2.76835 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 N 1S 0.99273 0.00000 -0.00008 -0.00003 0.00000 2 2S 0.03465 0.00002 0.00001 0.00025 0.00000 3 2PX -0.00003 -0.00002 -0.00007 0.00001 0.00000 4 2PY 0.00007 0.00001 -0.00002 0.00003 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 6 3S 0.00345 0.00001 0.00236 0.00069 0.00001 7 3PX 0.00004 0.00001 -0.00077 0.00050 0.00000 8 3PY -0.00018 0.00008 0.00124 0.00027 -0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 10 4XX -0.00834 0.00001 -0.00019 -0.00030 0.00000 11 4YY -0.00834 0.00001 -0.00025 -0.00010 0.00000 12 4ZZ -0.00833 0.00002 -0.00009 0.00003 0.00000 13 4XY 0.00000 -0.00001 0.00020 -0.00022 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00036 16 2 C 1S -0.00002 0.00004 0.99318 0.00003 0.00000 17 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00001 18 2PX 0.00019 -0.00022 0.00009 -0.00013 0.00000 19 2PY -0.00016 -0.00012 -0.00079 -0.00004 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 21 3S 0.00040 -0.00145 -0.02388 -0.00166 0.00003 22 3PX -0.00013 0.00027 0.00240 0.00319 0.00000 23 3PY -0.00017 0.00017 0.00322 0.00120 -0.00002 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00192 25 4XX 0.00016 0.00045 -0.00874 0.00002 0.00000 26 4YY 0.00012 0.00016 -0.00864 -0.00008 0.00000 27 4ZZ -0.00001 0.00006 -0.00849 -0.00006 0.00000 28 4XY -0.00015 0.00022 0.00008 -0.00006 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00007 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00008 31 3 H 1S -0.00003 0.00004 0.00017 -0.00008 0.00019 32 2S -0.00003 0.00008 0.00255 -0.00040 0.00084 33 3PX -0.00003 0.00000 -0.00001 -0.00012 -0.00001 34 3PY 0.00005 0.00000 -0.00001 -0.00003 -0.00007 35 3PZ -0.00001 0.00000 -0.00019 -0.00003 -0.00002 36 4 H 1S -0.00003 0.00004 0.00017 -0.00008 -0.00019 37 2S -0.00003 0.00008 0.00256 -0.00040 -0.00084 38 3PX -0.00003 0.00000 -0.00001 -0.00012 0.00001 39 3PY 0.00005 0.00000 -0.00001 -0.00003 0.00007 40 3PZ 0.00001 0.00000 0.00019 0.00003 -0.00002 41 5 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.71081 42 2S -0.00002 -0.00002 -0.00046 -0.00045 0.03598 43 2PX 0.00002 0.00000 0.00008 -0.00012 0.00006 44 2PY 0.00015 0.00000 -0.00014 -0.00009 0.00035 45 2PZ -0.00021 0.00000 0.00000 0.00001 -0.00061 46 3S -0.00024 0.00011 0.00171 0.00149 -0.01228 47 3PX -0.00001 -0.00004 -0.00091 0.00125 0.00000 48 3PY -0.00003 0.00003 0.00119 0.00095 0.00000 49 3PZ 0.00008 -0.00002 -0.00020 -0.00015 0.00158 50 4XX 0.00001 -0.00001 -0.00014 -0.00009 -0.00622 51 4YY 0.00010 -0.00001 -0.00007 -0.00006 -0.00624 52 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 -0.00640 53 4XY 0.00001 0.00000 -0.00009 0.00008 0.00000 54 4XZ -0.00001 0.00000 0.00004 -0.00006 0.00000 55 4YZ -0.00014 0.00000 -0.00006 -0.00005 0.00004 56 6 H 1S -0.00002 0.00000 -0.00014 0.00003 0.00005 57 2S -0.00001 -0.00004 -0.00035 0.00076 0.00215 58 3PX -0.00002 -0.00001 0.00007 0.00003 -0.00009 59 3PY -0.00003 0.00000 -0.00009 0.00001 -0.00006 60 3PZ 0.00004 0.00000 0.00001 0.00001 -0.00009 61 7 H 1S -0.00002 0.00000 0.00004 -0.00014 0.00006 62 2S -0.00003 0.00001 0.00063 -0.00039 0.00210 63 3PX 0.00001 0.00000 -0.00003 -0.00007 0.00009 64 3PY -0.00004 0.00000 0.00001 -0.00006 -0.00008 65 3PZ 0.00004 0.00000 0.00000 0.00000 -0.00009 66 8 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00008 67 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00136 68 3PX 0.00000 0.00000 0.00006 -0.00008 0.00001 69 3PY -0.00002 0.00000 -0.00006 -0.00004 0.00012 70 3PZ 0.00005 0.00000 0.00002 0.00002 0.00008 71 9 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.69348 72 2S -0.00002 -0.00002 -0.00046 -0.00045 -0.03511 73 2PX 0.00002 0.00000 0.00008 -0.00012 -0.00005 74 2PY 0.00015 0.00000 -0.00014 -0.00009 -0.00034 75 2PZ 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0.000016 0.003663 0.000029 11 H -0.028158 0.003877 -0.000047 -0.000144 -0.003286 -0.000363 12 H -0.027978 -0.006129 -0.000257 0.000103 -0.002683 0.002660 13 C 0.234948 -0.045878 -0.002246 -0.002247 -0.043503 0.003515 14 H -0.028732 -0.003097 -0.000471 0.003455 -0.002932 0.000025 15 H -0.028041 0.003615 -0.000018 -0.000018 -0.003010 -0.000007 16 H -0.028732 -0.003098 0.003455 -0.000470 0.003738 -0.000174 17 C -0.037582 0.258805 -0.029251 -0.029250 -0.005725 0.009689 18 N -0.001097 -0.080172 -0.000374 -0.000374 -0.001584 0.002227 7 8 9 10 11 12 1 N -0.028158 -0.029742 0.229802 -0.029742 -0.028158 -0.027978 2 C 0.003877 -0.001304 -0.042347 -0.001303 0.003877 -0.006129 3 H -0.000144 0.000016 -0.002918 0.003119 -0.000047 -0.000257 4 H -0.000047 0.003119 0.003578 0.000016 -0.000144 0.000103 5 C 0.389957 0.388589 -0.044235 0.003663 -0.003286 -0.002683 6 H -0.020526 -0.021637 -0.002684 0.000029 -0.000363 0.002660 7 H 0.490789 -0.022780 -0.003285 0.000030 0.003275 -0.000364 8 H -0.022780 0.497755 0.003663 -0.000188 0.000030 0.000029 9 C -0.003285 0.003663 4.953208 0.388590 0.389956 0.387882 10 H 0.000030 -0.000188 0.388590 0.497753 -0.022780 -0.021637 11 H 0.003275 0.000030 0.389956 -0.022780 0.490791 -0.020526 12 H -0.000364 0.000029 0.387882 -0.021637 -0.020526 0.469177 13 C -0.002938 -0.002727 -0.043504 -0.002728 -0.002937 0.003515 14 H -0.000404 0.003106 0.003738 0.000011 0.000032 -0.000174 15 H 0.002965 -0.000379 -0.003011 -0.000379 0.002965 -0.000007 16 H 0.000032 0.000011 -0.002931 0.003107 -0.000405 0.000025 17 C 0.000176 -0.001204 -0.005724 -0.001205 0.000176 0.009688 18 N 0.000025 -0.000019 -0.001584 -0.000019 0.000025 0.002227 13 14 15 16 17 18 1 N 0.234948 -0.028732 -0.028041 -0.028732 -0.037582 -0.001097 2 C -0.045878 -0.003097 0.003615 -0.003098 0.258805 -0.080172 3 H -0.002246 -0.000471 -0.000018 0.003455 -0.029251 -0.000374 4 H -0.002247 0.003455 -0.000018 -0.000470 -0.029250 -0.000374 5 C -0.043503 -0.002932 -0.003010 0.003738 -0.005725 -0.001584 6 H 0.003515 0.000025 -0.000007 -0.000174 0.009689 0.002227 7 H -0.002938 -0.000404 0.002965 0.000032 0.000176 0.000025 8 H -0.002727 0.003106 -0.000379 0.000011 -0.001204 -0.000019 9 C -0.043504 0.003738 -0.003011 -0.002931 -0.005724 -0.001584 10 H -0.002728 0.000011 -0.000379 0.003107 -0.001205 -0.000019 11 H -0.002937 0.000032 0.002965 -0.000405 0.000176 0.000025 12 H 0.003515 -0.000174 -0.000007 0.000025 0.009688 0.002227 13 C 4.926276 0.389361 0.391933 0.389362 0.004183 -0.000043 14 H 0.389361 0.495971 -0.022246 -0.023097 0.000126 0.000001 15 H 0.391933 -0.022246 0.488268 -0.022246 -0.000216 0.000000 16 H 0.389362 -0.023097 -0.022246 0.495968 0.000126 0.000001 17 C 0.004183 0.000126 -0.000216 0.000126 4.680658 0.792349 18 N -0.000043 0.000001 0.000000 0.000001 0.792349 6.682841 Mulliken charges: 1 1 N -0.411085 2 C -0.088778 3 H 0.219547 4 H 0.219548 5 C -0.208194 6 H 0.204448 7 H 0.187521 8 H 0.183662 9 C -0.208193 10 H 0.183664 11 H 0.187519 12 H 0.204449 13 C -0.194340 14 H 0.185326 15 H 0.189831 16 H 0.185327 17 C 0.354178 18 N -0.394430 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411085 2 C 0.350317 5 C 0.367437 9 C 0.367439 13 C 0.366144 17 C 0.354178 18 N -0.394430 Electronic spatial extent (au): = 802.2010 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6746 Y= 1.0110 Z= 0.0000 Tot= 5.7639 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= -4.5058 YY= 2.7260 ZZ= 1.7798 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0462 YYY= 1.2378 ZZZ= 0.0000 XYY= 5.5348 XXY= 5.1576 XXZ= -0.0001 XZZ= 5.7459 YZZ= -0.9981 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2106 YYYY= -189.5972 ZZZZ= -178.0660 XXXY= -9.8142 XXXZ= -0.0007 YYYX= -3.1016 YYYZ= 0.0010 ZZZX= 0.0005 ZZZY= -0.0006 XXYY= -126.8893 XXZZ= -134.7307 YYZZ= -55.9446 XXYZ= -0.0004 YYXZ= 0.0002 ZZXY= -0.0607 N-N= 3.159058341491D+02 E-N=-1.330070572048D+03 KE= 3.033943031906D+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 -10.424551 15.882891 7 O -10.403077 15.874282 8 O -1.214692 1.767786 9 O -1.078763 2.253433 10 O -0.972400 1.571614 11 O -0.940047 1.425667 12 O -0.937382 1.421668 13 O -0.835331 1.536414 14 O -0.744015 1.384185 15 O -0.723674 1.201483 16 O -0.717816 1.173960 17 O -0.669178 1.321384 18 O -0.652241 1.056834 19 O -0.617215 1.177024 20 O -0.608547 1.205918 21 O -0.600358 1.270091 22 O -0.593331 1.182047 23 O -0.591766 1.246089 24 O -0.591125 1.178339 25 O -0.525546 2.046965 26 O -0.508923 1.479380 27 O -0.500478 1.459188 28 V -0.181834 1.690825 29 V -0.141180 1.515190 30 V -0.123809 1.241525 31 V -0.082980 1.576952 32 V -0.078080 1.435721 33 V -0.071073 1.592408 34 V -0.061151 1.451640 35 V -0.041488 1.283461 36 V -0.036927 1.206089 37 V -0.035576 1.382389 38 V -0.020972 0.989739 39 V -0.020234 1.150577 40 V -0.016718 1.457409 41 V 0.004114 1.340241 42 V 0.012909 1.885228 43 V 0.023807 1.118444 44 V 0.033567 1.132117 45 V 0.038969 1.695006 46 V 0.171880 1.422208 47 V 0.278944 1.736756 48 V 0.279565 1.763232 49 V 0.288428 1.831285 50 V 0.293882 1.791376 51 V 0.349909 2.150604 52 V 0.360616 2.219564 53 V 0.393651 2.048308 54 V 0.418929 1.876437 55 V 0.442647 1.889593 56 V 0.471401 2.234018 57 V 0.490413 2.240045 58 V 0.519989 1.883220 59 V 0.526428 2.607518 60 V 0.547537 2.502374 61 V 0.578551 2.330563 62 V 0.588181 2.403426 63 V 0.609397 2.541862 64 V 0.619218 2.195256 65 V 0.636501 2.376476 66 V 0.642045 2.202599 67 V 0.668957 2.491304 68 V 0.681961 2.116987 69 V 0.682458 2.232048 70 V 0.695439 2.260490 71 V 0.714815 2.541016 72 V 0.726549 2.381177 73 V 0.732816 2.464211 74 V 0.745153 2.345447 75 V 0.776224 2.508585 76 V 0.778252 2.644748 77 V 0.801488 2.417132 78 V 0.818596 3.491446 79 V 0.823875 2.292975 80 V 0.997683 2.417544 81 V 1.027476 2.361947 82 V 1.097947 2.726147 83 V 1.246552 2.456821 84 V 1.252795 2.639681 85 V 1.260998 2.518029 86 V 1.263150 2.563676 87 V 1.290617 2.562846 88 V 1.306866 2.577508 89 V 1.344887 2.648045 90 V 1.371044 2.654105 91 V 1.451706 2.820325 92 V 1.523597 2.940764 93 V 1.550259 3.162048 94 V 1.600041 3.231447 95 V 1.609363 3.164551 96 V 1.613813 3.154797 97 V 1.633694 2.951240 98 V 1.657534 3.336477 99 V 1.667021 3.289070 100 V 1.686956 3.372896 101 V 1.689596 3.090554 102 V 1.764035 3.075193 103 V 1.771870 3.178079 104 V 1.815528 2.887082 105 V 1.820050 3.056585 106 V 1.826513 2.875360 107 V 1.838254 3.141206 108 V 1.860191 3.205429 109 V 1.868042 3.299491 110 V 1.890765 3.234175 111 V 1.890905 3.400629 112 V 1.905179 3.356410 113 V 1.908791 3.390545 114 V 1.920282 3.184967 115 V 1.946576 3.321923 116 V 1.971679 3.582541 117 V 2.075317 3.269953 118 V 2.102699 3.508230 119 V 2.112412 3.502418 120 V 2.168302 3.522477 121 V 2.204139 3.374129 122 V 2.213506 3.366036 123 V 2.314507 3.574163 124 V 2.387709 3.698815 125 V 2.407941 3.723015 126 V 2.432886 3.733684 127 V 2.436522 3.608422 128 V 2.455358 3.595591 129 V 2.465563 3.665128 130 V 2.479042 3.830143 131 V 2.494330 3.929319 132 V 2.533532 3.915099 133 V 2.616145 4.493587 134 V 2.655564 3.792793 135 V 2.670435 3.904583 136 V 2.674516 3.899422 137 V 2.711577 4.080459 138 V 2.712355 4.107274 139 V 2.731722 4.215189 140 V 2.768347 4.285498 141 V 2.800240 4.289732 142 V 2.944051 5.217746 143 V 2.998151 5.257855 144 V 3.031266 4.966994 145 V 3.033519 4.946370 146 V 3.150049 5.538963 147 V 3.194216 5.054464 148 V 3.202235 5.058155 149 V 3.219736 5.088187 150 V 3.223464 5.112102 151 V 3.232700 5.216209 152 V 3.298958 5.172225 153 V 3.310940 5.146334 154 V 3.904770 10.327468 155 V 3.973230 10.477834 156 V 4.097306 10.384664 157 V 4.306941 10.109470 158 V 4.322860 10.125462 159 V 4.335516 10.131168 160 V 4.544533 10.579277 Total kinetic energy from orbitals= 3.033943031906D+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)3ch2cn]+ MO analysis Storage needed: 77950 in NPA, 103219 in NBO (1703934200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99950 -14.50012 2 N 1 S Val( 2S) 1.25953 -0.83729 3 N 1 S Ryd( 3S) 0.00071 1.53825 4 N 1 S Ryd( 4S) 0.00001 3.83141 5 N 1 px Val( 2p) 1.32830 -0.51446 6 N 1 px Ryd( 3p) 0.00033 0.76755 7 N 1 py Val( 2p) 1.33982 -0.51464 8 N 1 py Ryd( 3p) 0.00044 0.79827 9 N 1 pz Val( 2p) 1.35549 -0.51536 10 N 1 pz Ryd( 3p) 0.00039 0.82629 11 N 1 dxy Ryd( 3d) 0.00110 2.10126 12 N 1 dxz Ryd( 3d) 0.00070 1.70620 13 N 1 dyz Ryd( 3d) 0.00101 2.11365 14 N 1 dx2y2 Ryd( 3d) 0.00070 1.80861 15 N 1 dz2 Ryd( 3d) 0.00103 2.01859 16 C 2 S Cor( 1S) 1.99915 -10.34206 17 C 2 S Val( 2S) 1.05528 -0.47725 18 C 2 S Ryd( 3S) 0.00201 1.23114 19 C 2 S Ryd( 4S) 0.00004 4.18102 20 C 2 px Val( 2p) 0.92135 -0.31017 21 C 2 px Ryd( 3p) 0.00333 0.47122 22 C 2 py Val( 2p) 1.04674 -0.32370 23 C 2 py Ryd( 3p) 0.00184 0.45364 24 C 2 pz Val( 2p) 1.31922 -0.34818 25 C 2 pz Ryd( 3p) 0.00431 0.69611 26 C 2 dxy Ryd( 3d) 0.00140 2.07490 27 C 2 dxz Ryd( 3d) 0.00037 1.82422 28 C 2 dyz Ryd( 3d) 0.00100 2.29072 29 C 2 dx2y2 Ryd( 3d) 0.00065 1.95691 30 C 2 dz2 Ryd( 3d) 0.00095 2.10100 31 H 3 S Val( 1S) 0.68973 -0.10785 32 H 3 S Ryd( 2S) 0.00091 0.44777 33 H 3 px Ryd( 2p) 0.00006 2.16038 34 H 3 py Ryd( 2p) 0.00019 2.37917 35 H 3 pz Ryd( 2p) 0.00027 2.59111 36 H 4 S Val( 1S) 0.68973 -0.10785 37 H 4 S Ryd( 2S) 0.00091 0.44777 38 H 4 px Ryd( 2p) 0.00006 2.16039 39 H 4 py Ryd( 2p) 0.00019 2.37916 40 H 4 pz Ryd( 2p) 0.00027 2.59112 41 C 5 S Cor( 1S) 1.99946 -10.30174 42 C 5 S Val( 2S) 1.11894 -0.48844 43 C 5 S Ryd( 3S) 0.00134 1.10038 44 C 5 S Ryd( 4S) 0.00001 4.12383 45 C 5 px Val( 2p) 1.29633 -0.31276 46 C 5 px Ryd( 3p) 0.00298 0.51965 47 C 5 py Val( 2p) 1.12061 -0.29931 48 C 5 py Ryd( 3p) 0.00328 0.48125 49 C 5 pz Val( 2p) 0.93852 -0.28516 50 C 5 pz Ryd( 3p) 0.00334 0.43148 51 C 5 dxy Ryd( 3d) 0.00088 2.32159 52 C 5 dxz Ryd( 3d) 0.00017 1.84516 53 C 5 dyz Ryd( 3d) 0.00135 2.18414 54 C 5 dx2y2 Ryd( 3d) 0.00046 1.97360 55 C 5 dz2 Ryd( 3d) 0.00085 2.14302 56 H 6 S Val( 1S) 0.71681 -0.09015 57 H 6 S Ryd( 2S) 0.00062 0.50402 58 H 6 px Ryd( 2p) 0.00030 2.66973 59 H 6 py Ryd( 2p) 0.00016 2.32619 60 H 6 pz Ryd( 2p) 0.00005 2.11674 61 H 7 S Val( 1S) 0.72527 -0.09951 62 H 7 S Ryd( 2S) 0.00048 0.46686 63 H 7 px Ryd( 2p) 0.00022 2.54494 64 H 7 py Ryd( 2p) 0.00022 2.42847 65 H 7 pz Ryd( 2p) 0.00005 2.10637 66 H 8 S Val( 1S) 0.72951 -0.10255 67 H 8 S Ryd( 2S) 0.00050 0.46721 68 H 8 px Ryd( 2p) 0.00006 2.16573 69 H 8 py Ryd( 2p) 0.00012 2.34299 70 H 8 pz Ryd( 2p) 0.00033 2.56874 71 C 9 S Cor( 1S) 1.99946 -10.30174 72 C 9 S Val( 2S) 1.11894 -0.48844 73 C 9 S Ryd( 3S) 0.00134 1.10038 74 C 9 S Ryd( 4S) 0.00001 4.12383 75 C 9 px Val( 2p) 1.29633 -0.31276 76 C 9 px Ryd( 3p) 0.00298 0.51965 77 C 9 py Val( 2p) 1.12058 -0.29930 78 C 9 py Ryd( 3p) 0.00328 0.48124 79 C 9 pz Val( 2p) 0.93856 -0.28516 80 C 9 pz Ryd( 3p) 0.00334 0.43149 81 C 9 dxy Ryd( 3d) 0.00088 2.32162 82 C 9 dxz Ryd( 3d) 0.00017 1.84514 83 C 9 dyz Ryd( 3d) 0.00135 2.18414 84 C 9 dx2y2 Ryd( 3d) 0.00046 1.97356 85 C 9 dz2 Ryd( 3d) 0.00085 2.14304 86 H 10 S Val( 1S) 0.72951 -0.10255 87 H 10 S Ryd( 2S) 0.00050 0.46721 88 H 10 px Ryd( 2p) 0.00006 2.16573 89 H 10 py Ryd( 2p) 0.00012 2.34295 90 H 10 pz Ryd( 2p) 0.00033 2.56879 91 H 11 S Val( 1S) 0.72527 -0.09951 92 H 11 S Ryd( 2S) 0.00048 0.46686 93 H 11 px Ryd( 2p) 0.00022 2.54503 94 H 11 py Ryd( 2p) 0.00022 2.42835 95 H 11 pz Ryd( 2p) 0.00005 2.10638 96 H 12 S Val( 1S) 0.71681 -0.09015 97 H 12 S Ryd( 2S) 0.00062 0.50402 98 H 12 px Ryd( 2p) 0.00030 2.66965 99 H 12 py Ryd( 2p) 0.00016 2.32627 100 H 12 pz Ryd( 2p) 0.00005 2.11673 101 C 13 S Cor( 1S) 1.99946 -10.30720 102 C 13 S Val( 2S) 1.11683 -0.49284 103 C 13 S Ryd( 3S) 0.00127 1.11982 104 C 13 S Ryd( 4S) 0.00001 4.12128 105 C 13 px Val( 2p) 0.90264 -0.28770 106 C 13 px Ryd( 3p) 0.00338 0.42953 107 C 13 py Val( 2p) 1.16304 -0.30779 108 C 13 py Ryd( 3p) 0.00326 0.48282 109 C 13 pz Val( 2p) 1.28864 -0.31675 110 C 13 pz Ryd( 3p) 0.00302 0.51321 111 C 13 dxy Ryd( 3d) 0.00123 2.19104 112 C 13 dxz Ryd( 3d) 0.00017 1.85127 113 C 13 dyz Ryd( 3d) 0.00094 2.31911 114 C 13 dx2y2 Ryd( 3d) 0.00047 1.93861 115 C 13 dz2 Ryd( 3d) 0.00092 2.16079 116 H 14 S Val( 1S) 0.72825 -0.10602 117 H 14 S Ryd( 2S) 0.00051 0.46551 118 H 14 px Ryd( 2p) 0.00006 2.10103 119 H 14 py Ryd( 2p) 0.00018 2.36565 120 H 14 pz Ryd( 2p) 0.00026 2.59761 121 H 15 S Val( 1S) 0.72218 -0.10114 122 H 15 S Ryd( 2S) 0.00046 0.46223 123 H 15 px Ryd( 2p) 0.00029 2.50035 124 H 15 py Ryd( 2p) 0.00015 2.41887 125 H 15 pz Ryd( 2p) 0.00006 2.15937 126 H 16 S Val( 1S) 0.72824 -0.10601 127 H 16 S Ryd( 2S) 0.00051 0.46551 128 H 16 px Ryd( 2p) 0.00006 2.10105 129 H 16 py Ryd( 2p) 0.00018 2.36549 130 H 16 pz Ryd( 2p) 0.00026 2.59776 131 C 17 S Cor( 1S) 1.99940 -10.27353 132 C 17 S Val( 2S) 0.83805 -0.32313 133 C 17 S Ryd( 3S) 0.00738 0.93426 134 C 17 S Ryd( 4S) 0.00029 3.48949 135 C 17 px Val( 2p) 0.99191 -0.15438 136 C 17 px Ryd( 3p) 0.01578 0.56761 137 C 17 py Val( 2p) 0.97788 -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 2.51503 142 C 17 dxz Ryd( 3d) 0.00055 2.09249 143 C 17 dyz Ryd( 3d) 0.00028 1.73461 144 C 17 dx2y2 Ryd( 3d) 0.00058 2.37288 145 C 17 dz2 Ryd( 3d) 0.00019 1.95616 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 1.73393 149 N 18 S Ryd( 4S) 0.00000 3.91901 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 0.64928 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 2.03433 157 N 18 dxz Ryd( 3d) 0.00350 1.69261 158 N 18 dyz Ryd( 3d) 0.00082 1.61291 159 N 18 dx2y2 Ryd( 3d) 0.00407 1.86792 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 ----------------------------------------------------------------------- N 1 -0.28904 1.99950 5.28314 0.00641 7.28904 C 2 -0.35762 1.99915 4.34259 0.01589 6.35762 H 3 0.30884 0.00000 0.68973 0.00143 0.69116 H 4 0.30884 0.00000 0.68973 0.00143 0.69116 C 5 -0.48854 1.99946 4.47441 0.01468 6.48854 H 6 0.28206 0.00000 0.71681 0.00113 0.71794 H 7 0.27375 0.00000 0.72527 0.00098 0.72625 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 0.27375 0.00000 0.72527 0.00098 0.72625 H 12 0.28206 0.00000 0.71681 0.00113 0.71794 C 13 -0.48530 1.99946 4.47115 0.01468 6.48530 H 14 0.27074 0.00000 0.72825 0.00101 0.72926 H 15 0.27686 0.00000 0.72218 0.00096 0.72314 H 16 0.27074 0.00000 0.72824 0.00101 0.72926 C 17 0.20868 1.99940 3.75873 0.03319 5.79132 N 18 -0.18624 1.99966 5.16584 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 ---------------------------------------------------------------------------- N 1 [core]2S( 1.26)2p( 4.02) C 2 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 3 1S( 0.69) H 4 1S( 0.69) C 5 [core]2S( 1.12)2p( 3.36)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( 0.73) H 11 1S( 0.73) H 12 1S( 0.72) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.72) H 16 1S( 0.73) C 17 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 18 [core]2S( 1.60)2p( 3.57)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 53.68735 0.31265 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69129 ( 99.228% of 40) ================== ============================ Total Lewis 53.68735 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23955 ( 0.444% of 54) Rydberg non-Lewis 0.07310 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31265 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97747) BD ( 1) N 1 - C 2 ( 64.52%) 0.8033* N 1 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 ( 35.48%) 0.5956* C 2 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 2. (1.98448) BD ( 1) N 1 - C 5 ( 66.88%) 0.8178* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.0510 -0.0011 0.4937 0.0009 -0.7070 0.0008 -0.0011 0.0019 0.0140 0.0045 -0.0092 ( 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 0.7269 0.0328 -0.0018 0.0029 0.0336 0.0117 -0.0204 3. (1.98448) BD ( 1) N 1 - C 9 ( 66.88%) 0.8178* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 0.0510 -0.0011 0.4937 0.0009 0.7069 -0.0008 -0.0011 -0.0019 -0.0140 0.0045 -0.0092 ( 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 -0.7268 -0.0328 -0.0018 -0.0029 -0.0336 0.0117 -0.0204 4. (1.98350) BD ( 1) N 1 - C 13 ( 66.64%) 0.8163* N 1 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 0.5022 0.0001 0.0000 0.7474 0.0013 0.4347 -0.0041 0.0000 0.0000 0.0136 0.0000 0.0000 0.0068 -0.0094 ( 33.36%) 0.5776* C 13 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 5. (1.97039) BD ( 1) C 2 - H 3 ( 65.40%) 0.8087* C 2 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 3 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0007 -0.0152 0.0180 6. (1.97039) BD ( 1) C 2 - H 4 ( 65.40%) 0.8087* C 2 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 4 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0007 -0.0152 -0.0180 7. (1.98886) BD ( 1) C 2 - C 17 ( 51.35%) 0.7166* C 2 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 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 8. (1.98996) BD ( 1) C 5 - H 6 ( 64.14%) 0.8009* C 5 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 0.4119 0.0088 0.0177 -0.0227 -0.0149 -0.0039 -0.0022 -0.0121 0.0110 ( 35.86%) 0.5989* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0192 -0.0130 0.0033 9. (1.98975) BD ( 1) C 5 - H 7 ( 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 -0.5463 -0.0062 -0.0305 0.0220 -0.0184 -0.0040 0.0033 0.0058 -0.0110 ( 36.34%) 0.6028* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0160 0.0164 -0.0032 10. (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 0.0568 -0.0020 0.5151 -0.0250 0.6830 0.0117 0.0019 0.0023 0.0200 -0.0090 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 11. (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 0.0566 -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 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0012 -0.0096 0.0211 12. (1.98975) BD ( 1) C 9 - H 11 ( 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 -0.5462 -0.0062 0.0304 -0.0220 -0.0184 0.0040 -0.0033 0.0058 -0.0110 ( 36.34%) 0.6028* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0160 0.0164 0.0032 13. (1.98996) BD ( 1) C 9 - H 12 ( 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 0.7480 -0.0135 0.4120 0.0088 -0.0179 0.0227 -0.0149 0.0039 0.0022 -0.0121 0.0110 ( 35.86%) 0.5988* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0192 -0.0130 -0.0033 14. (1.99104) BD ( 1) C 13 - H 14 ( 63.55%) 0.7972* C 13 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 0.4837 0.0045 0.7067 -0.0116 -0.0018 -0.0021 0.0177 -0.0057 0.0133 ( 36.45%) 0.6037* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0141 -0.0177 15. (1.98974) BD ( 1) C 13 - H 15 ( 63.82%) 0.7988* C 13 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 0.0001 0.0000 -0.0196 0.0000 0.0000 -0.0024 -0.0110 ( 36.18%) 0.6015* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0197 0.0122 0.0000 16. (1.99104) BD ( 1) C 13 - H 16 ( 63.55%) 0.7972* C 13 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 0.4835 0.0045 -0.7068 0.0116 -0.0018 0.0020 -0.0177 -0.0057 0.0133 ( 36.45%) 0.6037* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0052 -0.0141 0.0177 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 -0.0133 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 0.0255 -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%)d15.42( 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. (1.99950) CR ( 1) N 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99915) CR ( 1) C 2 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 22. (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 23. (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 24. (1.99946) CR ( 1) C 13 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 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. (0.00075) RY*( 1) N 1 s( 72.03%)p 0.10( 6.88%)d 0.29( 21.08%) 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 -0.3462 -0.1285 29. (0.00075) RY*( 2) N 1 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 0.7609 -0.4278 0.0000 0.0000 30. (0.00068) RY*( 3) N 1 s( 14.53%)p 0.02( 0.24%)d 5.87( 85.23%) 0.0000 0.0008 0.3805 0.0224 -0.0008 -0.0349 0.0074 -0.0333 0.0000 0.0000 -0.0477 0.0001 0.0000 0.5992 0.7007 31. (0.00065) RY*( 4) N 1 s( 0.00%)p 1.00( 10.06%)d 8.94( 89.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0163 0.3168 0.0000 0.6110 0.7253 0.0000 0.0000 32. (0.00061) RY*( 5) N 1 s( 5.12%)p 7.65( 39.11%)d10.90( 55.78%) 0.0000 0.0008 0.2232 -0.0363 -0.0101 -0.3901 -0.0127 -0.4885 0.0000 0.0001 0.2044 0.0001 0.0000 0.4657 -0.5469 33. (0.00057) RY*( 6) N 1 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 -0.8947 0.0000 -0.0001 0.1360 -0.3025 34. (0.00040) RY*( 7) N 1 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 0.0001 -0.5181 0.3160 35. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 66.17%)d 0.51( 33.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 -0.0092 0.8134 0.0000 0.2184 -0.5390 0.0000 0.0001 36. (0.00021) RY*( 9) N 1 s( 0.92%)p99.99( 97.22%)d 2.01( 1.86%) 0.0000 0.0031 0.0955 0.0096 0.0035 -0.8315 0.0015 0.5300 0.0000 -0.0001 -0.0285 0.0000 0.0001 -0.1275 0.0388 37. (0.00001) RY*(10) N 1 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 38. (0.00384) RY*( 1) C 2 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 39. (0.00324) RY*( 2) C 2 s( 0.73%)p99.99( 88.44%)d14.87( 10.83%) 0.0000 -0.0011 0.0802 0.0292 0.0072 -0.8387 -0.0189 -0.4249 0.0000 0.0000 -0.0170 0.0000 0.0000 -0.3189 0.0797 40. (0.00182) RY*( 3) C 2 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 41. (0.00064) RY*( 4) C 2 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 42. (0.00038) RY*( 5) C 2 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0002 -0.0100 0.0261 -0.0003 0.9318 0.3620 0.0001 -0.0001 43. (0.00037) RY*( 6) C 2 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 -0.0004 -0.0001 0.2333 -0.2112 44. (0.00004) RY*( 7) C 2 s( 0.67%)p15.43( 10.30%)d99.99( 89.04%) 45. (0.00003) RY*( 8) C 2 s( 97.33%)p 0.00( 0.17%)d 0.03( 2.49%) 46. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 8.95%)d10.17( 91.05%) 47. (0.00001) RY*(10) C 2 s( 3.47%)p 0.13( 0.44%)d27.66( 96.09%) 48. (0.00094) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 -0.1217 -0.0235 -0.0700 49. (0.00005) RY*( 2) H 3 s( 1.36%)p72.65( 98.64%) 50. (0.00005) RY*( 3) H 3 s( 0.43%)p99.99( 99.57%) 51. (0.00001) RY*( 4) H 3 s( 0.29%)p99.99( 99.71%) 52. (0.00094) RY*( 1) H 4 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 -0.1217 -0.0235 0.0700 53. (0.00005) RY*( 2) H 4 s( 1.36%)p72.65( 98.64%) 54. (0.00005) RY*( 3) H 4 s( 0.43%)p99.99( 99.57%) 55. (0.00001) RY*( 4) H 4 s( 0.29%)p99.99( 99.71%) 56. (0.00309) RY*( 1) C 5 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 0.1291 0.0625 0.2580 57. (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 -0.1208 0.0005 -0.0304 0.2312 -0.1822 0.0195 0.0495 0.0128 58. (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 59. (0.00029) RY*( 4) C 5 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 0.4342 0.0291 -0.6290 0.0071 0.0019 -0.1511 -0.0761 0.0900 60. (0.00002) RY*( 5) C 5 s( 0.73%)p 7.86( 5.70%)d99.99( 93.57%) 61. (0.00002) RY*( 6) C 5 s( 0.14%)p22.51( 3.18%)d99.99( 96.68%) 62. (0.00002) RY*( 7) C 5 s( 3.54%)p 0.69( 2.44%)d26.56( 94.02%) 63. (0.00001) RY*( 8) C 5 s( 1.07%)p 0.72( 0.78%)d91.64( 98.15%) 64. (0.00002) RY*( 9) C 5 s( 3.66%)p 1.72( 6.29%)d24.58( 90.05%) 65. (0.00000) RY*(10) C 5 s( 93.54%)p 0.03( 2.37%)d 0.04( 4.09%) 66. (0.00062) RY*( 1) H 6 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0124 -0.0358 0.0169 67. (0.00006) RY*( 2) H 6 s( 0.13%)p99.99( 99.87%) 68. (0.00005) RY*( 3) H 6 s( 0.02%)p99.99( 99.98%) 69. (0.00001) RY*( 4) H 6 s( 0.09%)p99.99( 99.91%) 70. (0.00048) RY*( 1) H 7 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0275 -0.0327 0.0119 71. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 72. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 73. (0.00000) RY*( 4) H 7 s( 0.25%)p99.99( 99.75%) 74. (0.00050) RY*( 1) H 8 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0014 0.0108 0.0408 75. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 76. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 77. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 78. (0.00309) 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 -0.1148 -0.0159 -0.7867 0.0128 0.5274 -0.0282 -0.0285 -0.1290 0.0625 0.2580 79. (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 -0.1209 -0.0005 0.0304 0.2312 0.1822 -0.0196 0.0495 0.0128 80. (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 0.1137 -0.0344 0.0391 81. (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 0.4343 -0.0291 0.6290 0.0071 -0.0019 0.1511 -0.0761 0.0900 82. (0.00002) RY*( 5) C 9 s( 0.72%)p 7.87( 5.70%)d99.99( 93.57%) 83. (0.00002) RY*( 6) C 9 s( 0.14%)p22.53( 3.18%)d99.99( 96.68%) 84. (0.00002) RY*( 7) C 9 s( 3.54%)p 0.69( 2.44%)d26.56( 94.02%) 85. (0.00001) RY*( 8) C 9 s( 1.07%)p 0.72( 0.78%)d91.66( 98.15%) 86. (0.00002) RY*( 9) C 9 s( 3.66%)p 1.72( 6.29%)d24.58( 90.05%) 87. (0.00000) RY*(10) C 9 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.09%) 88. (0.00050) RY*( 1) H 10 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0014 0.0108 -0.0408 89. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 90. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 92. (0.00048) RY*( 1) H 11 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 0.0275 -0.0327 -0.0119 93. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 94. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 95. (0.00000) RY*( 4) H 11 s( 0.25%)p99.99( 99.75%) 96. (0.00062) RY*( 1) H 12 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0124 -0.0358 -0.0169 97. (0.00006) RY*( 2) H 12 s( 0.13%)p99.99( 99.87%) 98. (0.00005) RY*( 3) H 12 s( 0.02%)p99.99( 99.98%) 99. (0.00001) RY*( 4) H 12 s( 0.09%)p99.99( 99.91%) 100. (0.00310) RY*( 1) C 13 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 101. (0.00304) RY*( 2) C 13 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 0.0001 0.0207 0.9503 0.0000 -0.2143 -0.2249 0.0000 0.0000 102. (0.00137) RY*( 3) C 13 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 103. (0.00027) RY*( 4) C 13 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 104. (0.00002) RY*( 5) C 13 s( 2.93%)p 1.24( 3.64%)d31.90( 93.43%) 105. (0.00001) RY*( 6) C 13 s( 0.00%)p 1.00( 4.84%)d19.66( 95.16%) 106. (0.00001) RY*( 7) C 13 s( 0.00%)p 1.00( 4.87%)d19.52( 95.13%) 107. (0.00002) RY*( 8) C 13 s( 1.51%)p 3.35( 5.07%)d61.75( 93.42%) 108. (0.00001) RY*( 9) C 13 s( 2.14%)p 0.28( 0.59%)d45.44( 97.27%) 109. (0.00000) RY*(10) C 13 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 110. (0.00051) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0239 0.0183 0.0341 111. (0.00005) RY*( 2) H 14 s( 0.01%)p99.99( 99.99%) 112. (0.00005) RY*( 3) H 14 s( 0.01%)p 1.00( 99.99%) 113. (0.00000) RY*( 4) H 14 s( 0.24%)p99.99( 99.76%) 114. (0.00046) RY*( 1) H 15 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0362 -0.0229 0.0000 115. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 116. (0.00006) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 117. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 118. (0.00051) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0238 0.0183 -0.0341 119. (0.00005) RY*( 2) H 16 s( 0.01%)p99.99( 99.99%) 120. (0.00005) RY*( 3) H 16 s( 0.01%)p 1.00( 99.99%) 121. (0.00000) RY*( 4) H 16 s( 0.24%)p99.99( 99.76%) 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 0.4141 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( 15.16%)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 125. (0.00086) RY*( 4) C 17 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 126. (0.00009) RY*( 5) C 17 s( 66.85%)p 0.06( 4.04%)d 0.44( 29.11%) 127. (0.00003) RY*( 6) C 17 s( 0.00%)p 1.00( 7.01%)d13.26( 92.99%) 128. (0.00002) RY*( 7) C 17 s( 23.27%)p 0.28( 6.58%)d 3.02( 70.15%) 129. (0.00001) RY*( 8) C 17 s( 8.94%)p 0.68( 6.11%)d 9.51( 84.95%) 130. (0.00001) RY*( 9) C 17 s( 0.00%)p 1.00( 7.60%)d12.16( 92.40%) 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( 72.04%)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 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%)d30.26( 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%)p21.80( 8.96%)d99.99( 90.63%) 141. (0.00000) RY*(10) N 18 s( 0.77%)p 5.64( 4.32%)d99.99( 94.91%) 142. (0.04332) BD*( 1) N 1 - C 2 ( 35.48%) 0.5956* N 1 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 ( 64.52%) -0.8033* C 2 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 143. (0.01787) BD*( 1) N 1 - C 5 ( 33.12%) 0.5755* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.0510 0.0011 -0.4937 -0.0009 0.7070 -0.0008 0.0011 -0.0019 -0.0140 -0.0045 0.0092 ( 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 -0.7269 -0.0328 0.0018 -0.0029 -0.0336 -0.0117 0.0204 144. (0.01787) BD*( 1) N 1 - C 9 ( 33.12%) 0.5755* N 1 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 0.5035 -0.0013 -0.0001 -0.0510 0.0011 -0.4937 -0.0009 -0.7069 0.0008 0.0011 0.0019 0.0140 -0.0045 0.0092 ( 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 0.7268 0.0328 0.0018 0.0029 0.0336 -0.0117 0.0204 145. (0.01630) BD*( 1) N 1 - C 13 ( 33.36%) 0.5776* N 1 s( 25.22%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5022 -0.0001 0.0000 -0.7474 -0.0013 -0.4347 0.0041 0.0000 0.0000 -0.0136 0.0000 0.0000 -0.0068 0.0094 ( 66.64%) -0.8163* C 13 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 146. (0.01270) BD*( 1) C 2 - H 3 ( 34.60%) 0.5882* C 2 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 3 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0007 0.0152 -0.0180 147. (0.01270) BD*( 1) C 2 - H 4 ( 34.60%) 0.5882* C 2 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 4 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0007 0.0152 0.0180 148. (0.02336) BD*( 1) C 2 - C 17 ( 48.65%) 0.6975* C 2 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 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 149. (0.00556) BD*( 1) C 5 - H 6 ( 35.86%) 0.5989* C 5 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 -0.4119 -0.0088 -0.0177 0.0227 0.0149 0.0039 0.0022 0.0121 -0.0110 ( 64.14%) -0.8009* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0192 0.0130 -0.0033 150. (0.00412) BD*( 1) C 5 - H 7 ( 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 0.5463 0.0062 0.0305 -0.0220 0.0184 0.0040 -0.0033 -0.0058 0.0110 ( 63.66%) -0.7979* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0160 -0.0164 0.0032 151. (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 -0.0568 0.0020 -0.5151 0.0250 -0.6830 -0.0117 -0.0019 -0.0023 -0.0200 0.0090 -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 152. (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 -0.0566 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 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0012 0.0096 -0.0211 153. (0.00412) BD*( 1) C 9 - H 11 ( 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 0.5462 0.0062 -0.0304 0.0220 0.0184 -0.0040 0.0033 -0.0058 0.0110 ( 63.66%) -0.7979* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0160 -0.0164 -0.0032 154. (0.00556) BD*( 1) C 9 - H 12 ( 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 -0.7480 0.0135 -0.4120 -0.0088 0.0179 -0.0227 0.0149 -0.0039 -0.0022 0.0121 -0.0110 ( 64.14%) -0.8009* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0192 0.0130 0.0033 155. (0.00470) BD*( 1) C 13 - H 14 ( 36.45%) 0.6037* C 13 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 -0.4837 -0.0045 -0.7067 0.0116 0.0018 0.0021 -0.0177 0.0057 -0.0133 ( 63.55%) -0.7972* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0141 0.0177 156. (0.00406) BD*( 1) C 13 - H 15 ( 36.18%) 0.6015* C 13 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 -0.0001 0.0000 0.0196 0.0000 0.0000 0.0024 0.0110 ( 63.82%) -0.7988* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0197 -0.0122 0.0000 157. (0.00470) BD*( 1) C 13 - H 16 ( 36.45%) 0.6037* C 13 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 -0.4835 -0.0045 0.7068 -0.0116 0.0018 -0.0020 0.0177 0.0057 -0.0133 ( 63.55%) -0.7972* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0052 0.0141 -0.0177 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. (0.02867) BD*( 2) C 17 - N 18 ( 52.87%) 0.7271* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 0.0255 -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%)d15.42( 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 ======================================================================================== 1. BD ( 1) N 1 - C 2 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) N 1 - C 2 / 57. RY*( 2) C 5 0.86 1.60 0.033 1. BD ( 1) N 1 - C 2 / 79. RY*( 2) C 9 0.86 1.60 0.033 1. BD ( 1) N 1 - C 2 /100. RY*( 1) C 13 1.30 1.60 0.041 1. BD ( 1) N 1 - C 2 /124. RY*( 3) C 17 0.61 1.62 0.028 1. BD ( 1) N 1 - C 2 /143. BD*( 1) N 1 - C 5 0.53 0.97 0.020 1. BD ( 1) N 1 - C 2 /144. BD*( 1) N 1 - C 9 0.53 0.97 0.020 1. BD ( 1) N 1 - C 2 /150. BD*( 1) C 5 - H 7 0.95 1.19 0.030 1. BD ( 1) N 1 - C 2 /153. BD*( 1) C 9 - H 11 0.95 1.19 0.030 1. BD ( 1) N 1 - C 2 /156. BD*( 1) C 13 - H 15 0.97 1.19 0.031 1. BD ( 1) N 1 - C 2 /158. BD*( 1) C 17 - N 18 2.05 1.64 0.052 1. BD ( 1) N 1 - C 2 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 2. BD ( 1) N 1 - C 5 / 38. RY*( 1) C 2 1.22 1.81 0.042 2. BD ( 1) N 1 - C 5 / 78. RY*( 1) C 9 1.27 1.59 0.040 2. BD ( 1) N 1 - C 5 /101. RY*( 2) C 13 0.95 1.60 0.035 2. BD ( 1) N 1 - C 5 /142. BD*( 1) N 1 - C 2 0.56 0.94 0.021 2. BD ( 1) N 1 - C 5 /144. BD*( 1) N 1 - C 9 0.64 0.96 0.022 2. BD ( 1) N 1 - C 5 /145. BD*( 1) N 1 - C 13 0.71 0.96 0.023 2. BD ( 1) N 1 - C 5 /146. BD*( 1) C 2 - H 3 0.99 1.17 0.030 2. BD ( 1) N 1 - C 5 /152. BD*( 1) C 9 - H 10 1.01 1.19 0.031 2. BD ( 1) N 1 - C 5 /157. BD*( 1) C 13 - H 16 1.06 1.18 0.032 3. BD ( 1) N 1 - C 9 / 38. RY*( 1) C 2 1.22 1.81 0.042 3. BD ( 1) N 1 - C 9 / 56. RY*( 1) C 5 1.27 1.59 0.040 3. BD ( 1) N 1 - C 9 /101. RY*( 2) C 13 0.95 1.60 0.035 3. BD ( 1) N 1 - C 9 /142. BD*( 1) N 1 - C 2 0.56 0.94 0.021 3. BD ( 1) N 1 - C 9 /143. BD*( 1) N 1 - C 5 0.64 0.96 0.022 3. BD ( 1) N 1 - C 9 /145. BD*( 1) N 1 - C 13 0.71 0.96 0.023 3. BD ( 1) N 1 - C 9 /147. BD*( 1) C 2 - H 4 0.99 1.17 0.030 3. BD ( 1) N 1 - C 9 /151. BD*( 1) C 5 - H 8 1.01 1.19 0.031 3. BD ( 1) N 1 - C 9 /155. BD*( 1) C 13 - H 14 1.06 1.18 0.032 4. BD ( 1) N 1 - C 13 / 39. RY*( 2) C 2 1.13 1.57 0.038 4. BD ( 1) N 1 - C 13 / 57. RY*( 2) C 5 0.82 1.60 0.032 4. BD ( 1) N 1 - C 13 / 79. RY*( 2) C 9 0.82 1.60 0.032 4. BD ( 1) N 1 - C 13 /142. BD*( 1) N 1 - C 2 0.71 0.94 0.023 4. BD ( 1) N 1 - C 13 /143. BD*( 1) N 1 - C 5 0.68 0.97 0.023 4. BD ( 1) N 1 - C 13 /144. BD*( 1) N 1 - C 9 0.68 0.97 0.023 4. BD ( 1) N 1 - C 13 /148. BD*( 1) C 2 - C 17 1.59 1.18 0.039 4. BD ( 1) N 1 - C 13 /149. BD*( 1) C 5 - H 6 1.05 1.20 0.032 4. BD ( 1) N 1 - C 13 /154. BD*( 1) C 9 - H 12 1.05 1.20 0.032 5. BD ( 1) C 2 - H 3 /123. RY*( 2) C 17 1.12 1.45 0.036 5. BD ( 1) C 2 - H 3 /143. BD*( 1) N 1 - C 5 2.64 0.78 0.041 5. BD ( 1) C 2 - H 3 /148. BD*( 1) C 2 - C 17 0.97 0.99 0.028 5. BD ( 1) C 2 - H 3 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 5. BD ( 1) C 2 - H 3 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 5. BD ( 1) C 2 - H 3 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 6. BD ( 1) C 2 - H 4 /123. RY*( 2) C 17 1.12 1.45 0.036 6. BD ( 1) C 2 - H 4 /144. BD*( 1) N 1 - C 9 2.64 0.78 0.041 6. BD ( 1) C 2 - H 4 /148. BD*( 1) C 2 - C 17 0.97 0.99 0.028 6. BD ( 1) C 2 - H 4 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 6. BD ( 1) C 2 - H 4 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 6. BD ( 1) C 2 - H 4 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 7. BD ( 1) C 2 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 7. BD ( 1) C 2 - C 17 /145. BD*( 1) N 1 - C 13 1.53 0.96 0.034 7. BD ( 1) C 2 - C 17 /146. BD*( 1) C 2 - H 3 0.61 1.16 0.024 7. BD ( 1) C 2 - C 17 /147. BD*( 1) C 2 - H 4 0.61 1.16 0.024 7. BD ( 1) C 2 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 8. BD ( 1) C 5 - H 6 /145. BD*( 1) N 1 - C 13 2.58 0.76 0.040 9. BD ( 1) C 5 - H 7 /142. BD*( 1) N 1 - C 2 3.00 0.74 0.042 10. BD ( 1) C 5 - H 8 /144. BD*( 1) N 1 - C 9 2.59 0.77 0.040 11. BD ( 1) C 9 - H 10 /143. BD*( 1) N 1 - C 5 2.59 0.77 0.040 12. BD ( 1) C 9 - H 11 /142. BD*( 1) N 1 - C 2 3.00 0.74 0.042 13. BD ( 1) C 9 - H 12 /145. BD*( 1) N 1 - C 13 2.58 0.76 0.040 14. BD ( 1) C 13 - H 14 /144. BD*( 1) N 1 - C 9 2.55 0.77 0.040 15. BD ( 1) C 13 - H 15 /142. BD*( 1) N 1 - C 2 2.64 0.74 0.040 16. BD ( 1) C 13 - H 16 /143. BD*( 1) N 1 - C 5 2.55 0.77 0.040 17. BD ( 1) C 17 - N 18 / 40. RY*( 3) C 2 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 /148. BD*( 1) C 2 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /146. BD*( 1) C 2 - H 3 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /147. BD*( 1) C 2 - H 4 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 / 41. RY*( 4) C 2 0.50 1.70 0.026 19. BD ( 3) C 17 - N 18 /142. BD*( 1) N 1 - C 2 6.38 0.53 0.052 19. BD ( 3) C 17 - N 18 /146. BD*( 1) C 2 - H 3 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /147. BD*( 1) C 2 - H 4 0.62 0.76 0.019 20. CR ( 1) N 1 / 58. RY*( 3) C 5 0.78 15.39 0.098 20. CR ( 1) N 1 / 80. RY*( 3) C 9 0.78 15.39 0.098 20. CR ( 1) N 1 /102. RY*( 3) C 13 0.76 15.43 0.097 21. CR ( 1) C 2 / 36. RY*( 9) N 1 0.74 11.12 0.081 21. CR ( 1) C 2 / 48. RY*( 1) H 3 0.56 10.82 0.069 21. CR ( 1) C 2 / 52. RY*( 1) H 4 0.56 10.82 0.069 21. CR ( 1) C 2 /122. RY*( 1) C 17 1.23 10.86 0.104 21. CR ( 1) C 2 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 22. CR ( 1) C 5 / 66. RY*( 1) H 6 0.62 10.81 0.073 22. CR ( 1) C 5 / 70. RY*( 1) H 7 0.54 10.76 0.068 22. CR ( 1) C 5 / 74. RY*( 1) H 8 0.53 10.76 0.068 23. CR ( 1) C 9 / 88. RY*( 1) H 10 0.53 10.76 0.068 23. CR ( 1) C 9 / 92. RY*( 1) H 11 0.54 10.76 0.068 23. CR ( 1) C 9 / 96. RY*( 1) H 12 0.62 10.81 0.073 24. CR ( 1) C 13 /110. RY*( 1) H 14 0.54 10.77 0.068 24. CR ( 1) C 13 /114. RY*( 1) H 15 0.55 10.76 0.069 24. CR ( 1) C 13 /118. RY*( 1) H 16 0.54 10.77 0.068 25. CR ( 1) C 17 / 39. RY*( 2) C 2 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 /148. BD*( 1) C 2 - 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 /148. BD*( 1) C 2 - C 17 12.71 0.94 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11N2) 1. BD ( 1) N 1 - C 2 1.97747 -0.92413 160(v),158(v),100(v),156(v) 150(v),153(v),57(v),79(v) 124(v),143(g),144(g) 2. BD ( 1) N 1 - C 5 1.98448 -0.92015 78(v),38(v),157(v),152(v) 146(v),101(v),145(g),144(g) 142(g) 3. BD ( 1) N 1 - C 9 1.98448 -0.92015 56(v),38(v),155(v),151(v) 147(v),101(v),145(g),143(g) 142(g) 4. BD ( 1) N 1 - C 13 1.98350 -0.92282 148(v),39(v),149(v),154(v) 57(v),79(v),142(g),143(g) 144(g) 5. BD ( 1) C 2 - H 3 1.97039 -0.74004 159(v),158(v),143(v),123(v) 160(v),148(g) 6. BD ( 1) C 2 - H 4 1.97039 -0.74004 159(v),158(v),144(v),123(v) 160(v),148(g) 7. BD ( 1) C 2 - C 17 1.98886 -0.91561 158(g),132(v),145(v),146(g) 147(g) 8. BD ( 1) C 5 - H 6 1.98996 -0.72015 145(v) 9. BD ( 1) C 5 - H 7 1.98975 -0.72134 142(v) 10. BD ( 1) C 5 - H 8 1.99102 -0.72198 144(v) 11. BD ( 1) C 9 - H 10 1.99102 -0.72198 143(v) 12. BD ( 1) C 9 - H 11 1.98975 -0.72134 142(v) 13. BD ( 1) C 9 - H 12 1.98996 -0.72015 145(v) 14. BD ( 1) C 13 - H 14 1.99104 -0.72679 144(v) 15. BD ( 1) C 13 - H 15 1.98974 -0.72525 142(v) 16. BD ( 1) C 13 - H 16 1.99104 -0.72679 143(v) 17. BD ( 1) C 17 - N 18 1.99595 -1.21721 148(g),122(g),40(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50922 146(v),147(v) 19. BD ( 3) C 17 - N 18 1.96827 -0.50996 142(v),146(v),147(v),41(v) 20. CR ( 1) N 1 1.99950 -14.50021 58(v),80(v),102(v) 21. CR ( 1) C 2 1.99915 -10.34250 158(v),122(v),36(v),48(v) 52(v) 22. CR ( 1) C 5 1.99945 -10.30162 66(v),70(v),74(v) 23. CR ( 1) C 9 1.99945 -10.30162 96(v),92(v),88(v) 24. CR ( 1) C 13 1.99946 -10.30706 114(v),110(v),118(v) 25. CR ( 1) C 17 1.99940 -10.27373 39(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25138 122(v),148(v) 27. LP ( 1) N 18 1.96784 -0.68178 122(v),148(v),126(v) 28. RY*( 1) N 1 0.00075 1.51310 29. RY*( 2) N 1 0.00075 1.57213 30. RY*( 3) N 1 0.00068 1.71929 31. RY*( 4) N 1 0.00065 1.94763 32. RY*( 5) N 1 0.00061 1.72981 33. RY*( 6) N 1 0.00057 2.03469 34. RY*( 7) N 1 0.00040 1.26576 35. RY*( 8) N 1 0.00022 1.12428 36. RY*( 9) N 1 0.00021 0.77717 37. RY*( 10) N 1 0.00001 3.81911 38. RY*( 1) C 2 0.00384 0.88535 39. RY*( 2) C 2 0.00324 0.64940 40. RY*( 3) C 2 0.00182 1.19148 41. RY*( 4) C 2 0.00064 1.18571 42. RY*( 5) C 2 0.00038 1.94417 43. RY*( 6) C 2 0.00037 1.33347 44. RY*( 7) C 2 0.00004 1.99909 45. RY*( 8) C 2 0.00003 4.09624 46. RY*( 9) C 2 0.00001 1.97671 47. RY*( 10) C 2 0.00001 1.99141 48. RY*( 1) H 3 0.00094 0.47822 49. RY*( 2) H 3 0.00005 2.15885 50. RY*( 3) H 3 0.00005 2.19133 51. RY*( 4) H 3 0.00001 2.74344 52. RY*( 1) H 4 0.00094 0.47822 53. RY*( 2) H 4 0.00005 2.15886 54. RY*( 3) H 4 0.00005 2.19134 55. RY*( 4) H 4 0.00001 2.74343 56. RY*( 1) C 5 0.00309 0.66733 57. RY*( 2) C 5 0.00283 0.67226 58. RY*( 3) C 5 0.00149 0.89010 59. RY*( 4) C 5 0.00029 0.83122 60. RY*( 5) C 5 0.00002 2.20342 61. RY*( 6) C 5 0.00002 1.83002 62. RY*( 7) C 5 0.00002 2.11206 63. RY*( 8) C 5 0.00001 1.97544 64. RY*( 9) C 5 0.00002 2.07586 65. RY*( 10) C 5 0.00000 3.83409 66. RY*( 1) H 6 0.00062 0.50559 67. RY*( 2) H 6 0.00006 2.18102 68. RY*( 3) H 6 0.00005 2.16960 69. RY*( 4) H 6 0.00001 2.75523 70. RY*( 1) H 7 0.00048 0.46249 71. RY*( 2) H 7 0.00005 2.16546 72. RY*( 3) H 7 0.00005 2.14719 73. RY*( 4) H 7 0.00000 2.76648 74. RY*( 1) H 8 0.00050 0.46295 75. RY*( 2) H 8 0.00006 2.16410 76. RY*( 3) H 8 0.00005 2.14668 77. RY*( 4) H 8 0.00000 2.76597 78. RY*( 1) C 9 0.00309 0.66733 79. RY*( 2) C 9 0.00283 0.67228 80. RY*( 3) C 9 0.00149 0.89009 81. RY*( 4) C 9 0.00029 0.83123 82. RY*( 5) C 9 0.00002 2.20341 83. RY*( 6) C 9 0.00002 1.83002 84. RY*( 7) C 9 0.00002 2.11207 85. RY*( 8) C 9 0.00001 1.97540 86. RY*( 9) C 9 0.00002 2.07587 87. RY*( 10) C 9 0.00000 3.83412 88. RY*( 1) H 10 0.00050 0.46295 89. RY*( 2) H 10 0.00006 2.16411 90. RY*( 3) H 10 0.00005 2.14668 91. RY*( 4) H 10 0.00000 2.76597 92. RY*( 1) H 11 0.00048 0.46249 93. RY*( 2) H 11 0.00005 2.16545 94. RY*( 3) H 11 0.00005 2.14719 95. RY*( 4) H 11 0.00000 2.76648 96. RY*( 1) H 12 0.00062 0.50559 97. RY*( 2) H 12 0.00006 2.18102 98. RY*( 3) H 12 0.00005 2.16959 99. RY*( 4) H 12 0.00001 2.75523 100. RY*( 1) C 13 0.00310 0.67161 101. RY*( 2) C 13 0.00304 0.67759 102. RY*( 3) C 13 0.00137 0.93121 103. RY*( 4) C 13 0.00027 0.82957 104. RY*( 5) C 13 0.00002 2.12013 105. RY*( 6) C 13 0.00001 1.80887 106. RY*( 7) C 13 0.00001 2.19231 107. RY*( 8) C 13 0.00002 1.86325 108. RY*( 9) C 13 0.00001 2.13782 109. RY*( 10) C 13 0.00000 3.86304 110. RY*( 1) H 14 0.00051 0.46156 111. RY*( 2) H 14 0.00005 2.15113 112. RY*( 3) H 14 0.00005 2.15461 113. RY*( 4) H 14 0.00000 2.75749 114. RY*( 1) H 15 0.00046 0.45757 115. RY*( 2) H 15 0.00005 2.15431 116. RY*( 3) H 15 0.00006 2.15937 117. RY*( 4) H 15 0.00000 2.76454 118. RY*( 1) H 16 0.00051 0.46156 119. RY*( 2) H 16 0.00005 2.15114 120. RY*( 3) H 16 0.00005 2.15460 121. RY*( 4) H 16 0.00000 2.75748 122. RY*( 1) C 17 0.01851 0.52128 123. RY*( 2) C 17 0.00266 0.70684 124. RY*( 3) C 17 0.00211 0.69737 125. RY*( 4) C 17 0.00086 0.93530 126. RY*( 5) C 17 0.00009 3.80471 127. RY*( 6) C 17 0.00003 1.72140 128. RY*( 7) C 17 0.00002 2.41726 129. RY*( 8) C 17 0.00001 2.26267 130. RY*( 9) C 17 0.00001 1.86698 131. RY*( 10) C 17 0.00000 1.71773 132. RY*( 1) N 18 0.00222 1.54137 133. RY*( 2) N 18 0.00016 1.12177 134. RY*( 3) N 18 0.00002 0.98122 135. RY*( 4) N 18 0.00000 3.81619 136. RY*( 5) N 18 0.00001 0.64923 137. RY*( 6) N 18 0.00000 1.82109 138. RY*( 7) N 18 0.00000 1.69338 139. RY*( 8) N 18 0.00000 1.61321 140. RY*( 9) N 18 0.00000 1.68693 141. RY*( 10) N 18 0.00000 1.64822 142. BD*( 1) N 1 - C 2 0.04332 0.01926 143. BD*( 1) N 1 - C 5 0.01787 0.04443 144. BD*( 1) N 1 - C 9 0.01787 0.04443 145. BD*( 1) N 1 - C 13 0.01630 0.04343 146. BD*( 1) C 2 - H 3 0.01270 0.24915 147. BD*( 1) C 2 - H 4 0.01270 0.24915 148. BD*( 1) C 2 - C 17 0.02336 0.25338 149. BD*( 1) C 5 - H 6 0.00556 0.27686 150. BD*( 1) C 5 - H 7 0.00412 0.26946 151. BD*( 1) C 5 - H 8 0.00443 0.26686 152. BD*( 1) C 9 - H 10 0.00443 0.26686 153. BD*( 1) C 9 - H 11 0.00412 0.26946 154. BD*( 1) C 9 - H 12 0.00556 0.27686 155. BD*( 1) C 13 - H 14 0.00470 0.26294 156. BD*( 1) C 13 - H 15 0.00406 0.26673 157. BD*( 1) C 13 - H 16 0.00470 0.26294 158. BD*( 1) C 17 - N 18 0.00989 0.71767 159. BD*( 2) C 17 - N 18 0.02867 -0.07051 160. BD*( 3) C 17 - N 18 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\GINC-CX1-15-35-1\SP\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\06-M ar-2014\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\[n(ch 3)3ch2cn]+ MO analysis\\1,1\N,0,0.66690061,-0.01848908,0.0000006\C,0,- 0.4683745,1.00181596,0.00000238\H,0,-0.35391399,1.62854189,-0.88876958 \H,0,-0.35392129,1.62852875,0.88878469\C,0,0.58602547,-0.88686585,1.23 746008\H,0,-0.36236135,-1.42344951,1.23355306\H,0,1.41763173,-1.590780 02,1.21614078\H,0,0.65651748,-0.25020146,2.1199489\C,0,0.58595141,-0.8 8695355,-1.23739294\H,0,0.65620388,-0.25033337,-2.11993275\H,0,1.41766 708,-1.59074118,-1.21616525\H,0,-0.3623559,-1.4236753,-1.23330054\C,0, 1.97482027,0.73930909,-0.00006748\H,0,2.02685479,1.36013919,0.89480245 \H,0,2.79156215,0.01792754,0.00003517\H,0,2.02688553,1.35992195,-0.895 08621\C,0,-1.77680273,0.35429122,-0.00000685\N,0,-2.80554199,-0.180862 31,0.00000198\\Version=ES64L-G09RevD.01\State=1-A\HF=-306.3937703\RMSD =2.042e-09\Dipole=2.2325567,0.3977522,-0.0000015\Quadrupole=-3.3499671 ,2.02671,1.323257,-1.3784532,0.000002,0.0000009\PG=C01 [X(C5H11N2)]\\@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 1 minutes 37.9 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 6 16:25:28 2014.