Entering Link 1 = C:\G09W\l1.exe PID= 5924. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 06-Dec-2012 ****************************************** %chk=H:\New folder\part 2\NBO\NCH3CH2CN_nbo.chk ---------------------------------------------------- # 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=1/1,7; 99/5=1,9=1/99; ---------------------------- N(CH3)3(CH2CN)+ optimisation ---------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.58635 -0.88696 1.23743 H -0.36283 -1.42206 1.23502 H 1.41683 -1.59212 1.21443 H 0.65963 -0.2505 2.11983 C 0.58543 -0.8868 -1.23748 H -0.36385 -1.42173 -1.23452 H 0.65827 -0.25026 -2.11985 H 1.4158 -1.59211 -1.21508 C 1.97485 0.73917 -0.00043 H 2.02658 1.36009 -0.89528 H 2.0273 1.35986 0.89453 H 2.79154 0.01771 -0.00086 C -0.46837 1.00196 0.00044 H -0.3541 1.62833 0.88951 H -0.35413 1.62903 -0.88815 N 0.66687 -0.01853 0. C -1.7768 0.35439 0.00017 N -2.80541 -0.18101 -0.00005 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586348 -0.886960 1.237431 2 1 0 -0.362834 -1.422059 1.235021 3 1 0 1.416830 -1.592119 1.214432 4 1 0 0.659630 -0.250501 2.119826 5 6 0 0.585431 -0.886801 -1.237480 6 1 0 -0.363847 -1.421732 -1.234525 7 1 0 0.658266 -0.250256 -2.119848 8 1 0 1.415801 -1.592111 -1.215082 9 6 0 1.974846 0.739165 -0.000432 10 1 0 2.026581 1.360087 -0.895278 11 1 0 2.027305 1.359856 0.894531 12 1 0 2.791541 0.017709 -0.000856 13 6 0 -0.468373 1.001962 0.000438 14 1 0 -0.354104 1.628332 0.889510 15 1 0 -0.354133 1.629029 -0.888146 16 7 0 0.666872 -0.018526 -0.000002 17 6 0 -1.776795 0.354389 0.000175 18 7 0 -2.805412 -0.181013 -0.000052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089626 0.000000 3 H 1.089715 1.787889 0.000000 4 H 1.090445 1.789095 1.786905 0.000000 5 C 2.474911 2.701660 2.683387 3.417877 0.000000 6 H 2.701744 2.469546 3.032693 3.697425 1.089628 7 H 3.417878 3.697420 3.673342 4.239674 1.090444 8 H 2.683291 3.032403 2.429514 3.673326 1.089715 9 C 2.470732 3.414965 2.687408 2.684162 2.470734 10 H 3.416422 4.241204 3.679428 3.681494 2.691193 11 H 2.691118 3.683442 3.031365 2.442362 3.416422 12 H 2.686011 3.681088 2.440963 3.018985 2.685944 13 C 2.492111 2.722354 3.428852 2.707925 2.492062 14 H 2.707802 3.069909 3.689591 2.464011 3.425304 15 H 3.425315 3.717129 4.234729 3.688935 2.708175 16 N 1.513903 2.134357 2.124496 2.132495 1.513897 17 C 2.942141 2.584550 3.932245 3.285571 2.941505 18 N 3.678827 3.005294 4.614490 4.062663 3.677932 6 7 8 9 10 6 H 0.000000 7 H 1.789098 0.000000 8 H 1.787891 1.786907 0.000000 9 C 3.414959 2.684076 2.687518 0.000000 10 H 3.683443 2.442347 3.031633 1.090399 0.000000 11 H 4.241193 3.681468 3.679472 1.090398 1.789809 12 H 3.681087 3.018741 2.441009 1.089720 1.785254 13 C 2.722196 2.707948 3.428822 2.457312 2.674950 14 H 3.716787 3.689203 4.234752 2.647002 2.987488 15 H 3.070376 2.464498 3.689891 2.646514 2.395868 16 N 2.134342 2.132492 2.124496 1.511586 2.133284 17 C 2.583701 3.284755 3.931715 3.771321 4.034716 18 N 3.004088 4.061453 4.613690 4.868018 5.150202 11 12 13 14 15 11 H 0.000000 12 H 1.785255 0.000000 13 C 2.675051 3.405260 0.000000 14 H 2.396500 3.644440 1.093547 0.000000 15 H 2.986911 3.644023 1.093547 1.777656 0.000000 16 N 2.133285 2.124979 1.526492 2.132080 2.132061 17 C 4.035098 4.580726 1.459904 2.106632 2.106606 18 N 5.150700 5.600480 2.619386 3.173950 3.173913 16 17 18 16 N 0.000000 17 C 2.471957 0.000000 18 N 3.476084 1.159615 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 -0.586348 -0.886960 -1.237431 2 1 0 0.362834 -1.422059 -1.235021 3 1 0 -1.416830 -1.592119 -1.214432 4 1 0 -0.659630 -0.250501 -2.119826 5 6 0 -0.585431 -0.886801 1.237480 6 1 0 0.363847 -1.421732 1.234525 7 1 0 -0.658266 -0.250256 2.119848 8 1 0 -1.415801 -1.592111 1.215082 9 6 0 -1.974846 0.739165 0.000432 10 1 0 -2.026581 1.360087 0.895278 11 1 0 -2.027305 1.359856 -0.894531 12 1 0 -2.791541 0.017709 0.000856 13 6 0 0.468373 1.001962 -0.000438 14 1 0 0.354104 1.628332 -0.889510 15 1 0 0.354133 1.629029 0.888146 16 7 0 -0.666872 -0.018526 0.000002 17 6 0 1.776795 0.354389 -0.000175 18 7 0 2.805412 -0.181013 0.000052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764984 1.7565011 1.7397520 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9064647799 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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) = -306.393770614 A.U. after 14 cycles Convg = 0.3143D-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 -- -14.66834 -14.51516 -10.47140 -10.42987 -10.42455 Alpha occ. eigenvalues -- -10.42454 -10.40308 -1.21468 -1.07877 -0.97240 Alpha occ. eigenvalues -- -0.94004 -0.93739 -0.83533 -0.74399 -0.72368 Alpha occ. eigenvalues -- -0.71780 -0.66918 -0.65226 -0.61722 -0.60852 Alpha occ. eigenvalues -- -0.60034 -0.59333 -0.59178 -0.59114 -0.52555 Alpha occ. eigenvalues -- -0.50893 -0.50048 Alpha virt. eigenvalues -- -0.18184 -0.14116 -0.12384 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07103 -0.06116 -0.04152 -0.03685 -0.03556 Alpha virt. eigenvalues -- -0.02105 -0.02013 -0.01681 0.00425 0.01273 Alpha virt. eigenvalues -- 0.02376 0.03356 0.03899 0.17198 0.27891 Alpha virt. eigenvalues -- 0.27962 0.28840 0.29385 0.34992 0.36060 Alpha virt. eigenvalues -- 0.39379 0.41904 0.44264 0.47134 0.49021 Alpha virt. eigenvalues -- 0.51997 0.52648 0.54759 0.57840 0.58821 Alpha virt. eigenvalues -- 0.60935 0.61923 0.63661 0.64213 0.66888 Alpha virt. eigenvalues -- 0.68192 0.68248 0.69542 0.71480 0.72659 Alpha virt. eigenvalues -- 0.73276 0.74519 0.77621 0.77834 0.80154 Alpha virt. eigenvalues -- 0.81862 0.82388 0.99763 1.02748 1.09781 Alpha virt. eigenvalues -- 1.24656 1.25278 1.26102 1.26316 1.29063 Alpha virt. eigenvalues -- 1.30712 1.34491 1.37106 1.45169 1.52368 Alpha virt. eigenvalues -- 1.55019 1.60003 1.60937 1.61371 1.63374 Alpha virt. eigenvalues -- 1.65742 1.66723 1.68685 1.68973 1.76403 Alpha virt. eigenvalues -- 1.77200 1.81553 1.82011 1.82648 1.83817 Alpha virt. eigenvalues -- 1.86024 1.86802 1.89070 1.89081 1.90519 Alpha virt. eigenvalues -- 1.90857 1.92021 1.94660 1.97168 2.07533 Alpha virt. eigenvalues -- 2.10266 2.11236 2.16844 2.20410 2.21356 Alpha virt. eigenvalues -- 2.31454 2.38769 2.40796 2.43293 2.43651 Alpha virt. eigenvalues -- 2.45538 2.46552 2.47909 2.49438 2.53356 Alpha virt. eigenvalues -- 2.61612 2.65560 2.67035 2.67461 2.71163 Alpha virt. eigenvalues -- 2.71222 2.73177 2.76832 2.80022 2.94402 Alpha virt. eigenvalues -- 2.99813 3.03129 3.03363 3.15009 3.19420 Alpha virt. eigenvalues -- 3.20229 3.21968 3.22348 3.23270 3.29889 Alpha virt. eigenvalues -- 3.31092 3.90470 3.97328 4.09726 4.30694 Alpha virt. eigenvalues -- 4.32292 4.33552 4.54456 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66834 -14.51516 -10.47140 -10.42987 -10.42455 1 1 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.90693 2 2S -0.00002 -0.00002 -0.00046 -0.00045 0.04571 3 2PX -0.00002 0.00000 -0.00008 0.00012 -0.00007 4 2PY 0.00015 0.00000 -0.00014 -0.00009 0.00048 5 2PZ 0.00021 0.00000 0.00000 -0.00001 0.00073 6 3S -0.00024 0.00011 0.00171 0.00150 -0.01494 7 3PX 0.00001 0.00004 0.00091 -0.00125 0.00004 8 3PY -0.00003 0.00003 0.00119 0.00095 -0.00036 9 3PZ -0.00008 0.00002 0.00020 0.00015 -0.00142 10 4XX 0.00001 -0.00001 -0.00014 -0.00009 -0.00800 11 4YY 0.00010 -0.00001 -0.00008 -0.00006 -0.00804 12 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 -0.00815 13 4XY -0.00001 0.00000 0.00009 -0.00008 0.00001 14 4XZ -0.00001 0.00000 0.00004 -0.00006 0.00001 15 4YZ 0.00014 0.00000 0.00006 0.00005 -0.00007 16 2 H 1S -0.00002 0.00000 -0.00014 0.00003 0.00000 17 2S -0.00001 -0.00004 -0.00035 0.00077 0.00249 18 3PX 0.00002 0.00001 -0.00007 -0.00003 0.00012 19 3PY -0.00003 0.00000 -0.00009 0.00001 -0.00005 20 3PZ -0.00004 0.00000 -0.00001 -0.00001 0.00008 21 3 H 1S -0.00002 0.00000 0.00004 -0.00014 0.00000 22 2S -0.00003 0.00001 0.00063 -0.00039 0.00245 23 3PX -0.00001 0.00000 0.00003 0.00007 -0.00012 24 3PY -0.00004 0.00000 0.00001 -0.00006 -0.00009 25 3PZ -0.00004 0.00000 0.00000 0.00000 0.00008 26 4 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00008 27 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00202 28 3PX 0.00000 0.00000 -0.00006 0.00008 -0.00002 29 3PY -0.00002 0.00000 -0.00006 -0.00004 0.00014 30 3PZ -0.00005 0.00000 -0.00002 -0.00002 -0.00010 31 5 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.40450 32 2S -0.00002 -0.00002 -0.00046 -0.00045 -0.02067 33 2PX -0.00002 0.00000 -0.00008 0.00012 0.00003 34 2PY 0.00015 0.00000 -0.00014 -0.00009 -0.00016 35 2PZ -0.00021 0.00000 0.00000 0.00001 0.00041 36 3S -0.00024 0.00011 0.00171 0.00149 0.00777 37 3PX 0.00001 0.00004 0.00091 -0.00125 0.00004 38 3PY -0.00003 0.00003 0.00119 0.00095 -0.00038 39 3PZ 0.00008 -0.00002 -0.00020 -0.00015 -0.00153 40 4XX 0.00001 -0.00001 -0.00014 -0.00009 0.00347 41 4YY 0.00010 -0.00001 -0.00007 -0.00006 0.00347 42 4ZZ 0.00018 -0.00001 -0.00011 -0.00011 0.00365 43 4XY -0.00001 0.00000 0.00009 -0.00008 0.00000 44 4XZ 0.00001 0.00000 -0.00004 0.00006 0.00000 45 4YZ -0.00014 0.00000 -0.00006 -0.00005 -0.00001 46 6 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00010 47 2S -0.00001 -0.00004 -0.00035 0.00077 -0.00149 48 3PX 0.00002 0.00001 -0.00007 -0.00003 -0.00004 49 3PY -0.00003 0.00000 -0.00009 0.00001 0.00005 50 3PZ 0.00004 0.00000 0.00001 0.00001 0.00009 51 7 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00007 52 2S -0.00005 -0.00001 -0.00043 -0.00049 -0.00047 53 3PX 0.00000 0.00000 -0.00006 0.00008 0.00001 54 3PY -0.00002 0.00000 -0.00006 -0.00004 -0.00008 55 3PZ 0.00005 0.00000 0.00002 0.00002 -0.00005 56 8 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00011 57 2S -0.00003 0.00001 0.00063 -0.00039 -0.00143 58 3PX -0.00001 0.00000 0.00003 0.00007 0.00004 59 3PY -0.00004 0.00000 0.00001 -0.00006 0.00007 60 3PZ 0.00004 0.00000 0.00000 0.00000 0.00009 61 9 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00041 62 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00018 63 2PX 0.00024 0.00000 -0.00007 0.00083 -0.00001 64 2PY -0.00014 0.00000 -0.00002 -0.00041 0.00004 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00014 66 3S -0.00008 -0.00002 0.00035 -0.01613 0.00080 67 3PX 0.00001 0.00000 0.00008 -0.00153 0.00013 68 3PY 0.00004 0.00001 0.00051 0.00048 -0.00043 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00149 70 4XX 0.00022 0.00000 0.00001 -0.00892 -0.00006 71 4YY 0.00007 0.00000 -0.00002 -0.00881 -0.00004 72 4ZZ 0.00001 0.00000 -0.00006 -0.00877 -0.00005 73 4XY -0.00013 0.00000 0.00008 0.00009 -0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00009 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 76 10 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00011 77 2S -0.00004 0.00000 -0.00039 0.00250 0.00070 78 3PX -0.00004 0.00000 -0.00003 0.00007 -0.00001 79 3PY 0.00003 0.00000 -0.00002 0.00008 -0.00003 80 3PZ 0.00001 0.00000 0.00002 0.00016 0.00001 81 11 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00016 82 2S -0.00004 0.00000 -0.00039 0.00250 -0.00064 83 3PX -0.00004 0.00000 -0.00003 0.00007 0.00000 84 3PY 0.00003 0.00000 -0.00002 0.00008 0.00006 85 3PZ -0.00001 0.00000 -0.00002 -0.00016 0.00004 86 12 H 1S -0.00002 0.00000 0.00003 -0.00006 -0.00007 87 2S -0.00003 0.00001 0.00016 0.00227 -0.00021 88 3PX -0.00006 0.00000 0.00001 -0.00008 -0.00001 89 3PY 0.00002 0.00000 -0.00003 -0.00017 0.00002 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 91 13 C 1S -0.00002 0.00004 0.99318 0.00003 0.00001 92 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00021 93 2PX -0.00019 0.00022 -0.00009 0.00013 0.00000 94 2PY -0.00016 -0.00012 -0.00079 -0.00004 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3PZ 0.00000 0.00000 0.00000 0.12286 155 4XX -0.01905 0.00000 0.00000 0.00000 0.00390 156 4YY -0.01332 0.00000 0.00000 0.00000 -0.00024 157 4ZZ -0.01153 0.00000 0.00000 0.00000 -0.00012 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 4YY 0.00183 157 4ZZ 0.00024 0.00106 158 4XY 0.00000 0.00000 0.00246 159 4XZ 0.00000 0.00000 0.00000 0.00199 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00048 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.69458 3 2PX 0.77308 4 2PY 0.69677 5 2PZ 0.62061 6 3S 0.61495 7 3PX 0.36048 8 3PY 0.27310 9 3PZ 0.18361 10 4XX -0.00812 11 4YY -0.01193 12 4ZZ -0.00597 13 4XY 0.00943 14 4XZ 0.00185 15 4YZ 0.01366 16 2 H 1S 0.52216 17 2S 0.26123 18 3PX 0.00680 19 3PY 0.00367 20 3PZ 0.00165 21 3 H 1S 0.52491 22 2S 0.27570 23 3PX 0.00546 24 3PY 0.00481 25 3PZ 0.00164 26 4 H 1S 0.52550 27 2S 0.27898 28 3PX 0.00230 29 3PY 0.00337 30 3PZ 0.00620 31 5 C 1S 1.99208 32 2S 0.69457 33 2PX 0.77307 34 2PY 0.69679 35 2PZ 0.62060 36 3S 0.61496 37 3PX 0.36047 38 3PY 0.27313 39 3PZ 0.18359 40 4XX -0.00812 41 4YY -0.01193 42 4ZZ -0.00597 43 4XY 0.00943 44 4XZ 0.00185 45 4YZ 0.01366 46 6 H 1S 0.52215 47 2S 0.26122 48 3PX 0.00680 49 3PY 0.00367 50 3PZ 0.00165 51 7 H 1S 0.52550 52 2S 0.27897 53 3PX 0.00230 54 3PY 0.00337 55 3PZ 0.00620 56 8 H 1S 0.52491 57 2S 0.27570 58 3PX 0.00546 59 3PY 0.00481 60 3PZ 0.00164 61 9 C 1S 1.99212 62 2S 0.69528 63 2PX 0.60754 64 2PY 0.71576 65 2PZ 0.76729 66 3S 0.60999 67 3PX 0.16556 68 3PY 0.29136 69 3PZ 0.35016 70 4XX -0.00492 71 4YY -0.01209 72 4ZZ -0.00848 73 4XY 0.01290 74 4XZ 0.00208 75 4YZ 0.00981 76 10 H 1S 0.52538 77 2S 0.27737 78 3PX 0.00169 79 3PY 0.00419 80 3PZ 0.00604 81 11 H 1S 0.52538 82 2S 0.27737 83 3PX 0.00169 84 3PY 0.00419 85 3PZ 0.00605 86 12 H 1S 0.52430 87 2S 0.27392 88 3PX 0.00555 89 3PY 0.00411 90 3PZ 0.00228 91 13 C 1S 1.99236 92 2S 0.69445 93 2PX 0.62609 94 2PY 0.67481 95 2PZ 0.78776 96 3S 0.55971 97 3PX 0.16437 98 3PY 0.20935 99 3PZ 0.36891 100 4XX -0.00158 101 4YY -0.00992 102 4ZZ -0.00826 103 4XY 0.01531 104 4XZ 0.00439 105 4YZ 0.01102 106 14 H 1S 0.51996 107 2S 0.24854 108 3PX 0.00159 109 3PY 0.00416 110 3PZ 0.00620 111 15 H 1S 0.51996 112 2S 0.24854 113 3PX 0.00159 114 3PY 0.00416 115 3PZ 0.00619 116 16 N 1S 1.99180 117 2S 0.78079 118 2PX 0.81234 119 2PY 0.81927 120 2PZ 0.83213 121 3S 0.89658 122 3PX 0.41732 123 3PY 0.41574 124 3PZ 0.42412 125 4XX -0.00354 126 4YY -0.00515 127 4ZZ -0.00294 128 4XY 0.01279 129 4XZ 0.00790 130 4YZ 0.01193 131 17 C 1S 1.99209 132 2S 0.72394 133 2PX 0.76742 134 2PY 0.65639 135 2PZ 0.60707 136 3S 0.33045 137 3PX -0.00507 138 3PY 0.24519 139 3PZ 0.33938 140 4XX 0.00946 141 4YY -0.01759 142 4ZZ -0.02719 143 4XY 0.01019 144 4XZ 0.01043 145 4YZ 0.00368 146 18 N 1S 1.99293 147 2S 0.85930 148 2PX 0.87991 149 2PY 0.69039 150 2PZ 0.65764 151 3S 1.18709 152 3PX 0.39490 153 3PY 0.37654 154 3PZ 0.37854 155 4XX -0.01175 156 4YY -0.01693 157 4ZZ -0.02106 158 4XY 0.01243 159 4XZ 0.01163 160 4YZ 0.00291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953195 0.387879 0.389963 0.388591 -0.044228 -0.002667 2 H 0.387879 0.469107 -0.020523 -0.021626 -0.002668 0.002644 3 H 0.389963 -0.020523 0.490827 -0.022787 -0.003304 -0.000363 4 H 0.388591 -0.021626 -0.022787 0.497770 0.003664 0.000028 5 C -0.044228 -0.002668 -0.003304 0.003664 4.953240 0.387870 6 H -0.002667 0.002644 -0.000363 0.000028 0.387870 0.469087 7 H 0.003664 0.000028 0.000031 -0.000188 0.388594 -0.021625 8 H -0.003304 -0.000364 0.003295 0.000031 0.389956 -0.020520 9 C -0.043503 0.003514 -0.002936 -0.002733 -0.043504 0.003514 10 H 0.003737 -0.000174 0.000031 0.000012 -0.002942 0.000025 11 H -0.002941 0.000025 -0.000403 0.003115 0.003738 -0.000174 12 H -0.003002 -0.000007 0.002961 -0.000381 -0.003003 -0.000007 13 C -0.042360 -0.006128 0.003879 -0.001311 -0.042371 -0.006138 14 H -0.002910 -0.000259 -0.000047 0.003116 0.003575 0.000105 15 H 0.003575 0.000104 -0.000144 0.000015 -0.002909 -0.000258 16 N 0.229806 -0.027976 -0.028174 -0.029747 0.229809 -0.027977 17 C -0.005730 0.009704 0.000175 -0.001193 -0.005737 0.009720 18 N -0.001588 0.002232 0.000025 -0.000019 -0.001594 0.002239 7 8 9 10 11 12 1 C 0.003664 -0.003304 -0.043503 0.003737 -0.002941 -0.003002 2 H 0.000028 -0.000364 0.003514 -0.000174 0.000025 -0.000007 3 H 0.000031 0.003295 -0.002936 0.000031 -0.000403 0.002961 4 H -0.000188 0.000031 -0.002733 0.000012 0.003115 -0.000381 5 C 0.388594 0.389956 -0.043504 -0.002942 0.003738 -0.003003 6 H -0.021625 -0.020520 0.003514 0.000025 -0.000174 -0.000007 7 H 0.497765 -0.022787 -0.002732 0.003115 0.000013 -0.000382 8 H -0.022787 0.490839 -0.002936 -0.000403 0.000031 0.002961 9 C -0.002732 -0.002936 4.926291 0.389360 0.389357 0.391933 10 H 0.003115 -0.000403 0.389360 0.495974 -0.023102 -0.022242 11 H 0.000013 0.000031 0.389357 -0.023102 0.495976 -0.022244 12 H -0.000382 0.002961 0.391933 -0.022242 -0.022244 0.488260 13 C -0.001304 0.003880 -0.045873 -0.003101 -0.003095 0.003616 14 H 0.000015 -0.000144 -0.002245 -0.000469 0.003449 -0.000018 15 H 0.003112 -0.000047 -0.002245 0.003453 -0.000470 -0.000018 16 N -0.029752 -0.028174 0.234959 -0.028726 -0.028727 -0.028051 17 C -0.001197 0.000176 0.004180 0.000126 0.000126 -0.000215 18 N -0.000019 0.000025 -0.000044 0.000001 0.000001 0.000000 13 14 15 16 17 18 1 C -0.042360 -0.002910 0.003575 0.229806 -0.005730 -0.001588 2 H -0.006128 -0.000259 0.000104 -0.027976 0.009704 0.002232 3 H 0.003879 -0.000047 -0.000144 -0.028174 0.000175 0.000025 4 H -0.001311 0.003116 0.000015 -0.029747 -0.001193 -0.000019 5 C -0.042371 0.003575 -0.002909 0.229809 -0.005737 -0.001594 6 H -0.006138 0.000105 -0.000258 -0.027977 0.009720 0.002239 7 H -0.001304 0.000015 0.003112 -0.029752 -0.001197 -0.000019 8 H 0.003880 -0.000144 -0.000047 -0.028174 0.000176 0.000025 9 C -0.045873 -0.002245 -0.002245 0.234959 0.004180 -0.000044 10 H -0.003101 -0.000469 0.003453 -0.028726 0.000126 0.000001 11 H -0.003095 0.003449 -0.000470 -0.028727 0.000126 0.000001 12 H 0.003616 -0.000018 -0.000018 -0.028051 -0.000215 0.000000 13 C 5.056557 0.386210 0.386226 0.221353 0.258849 -0.080152 14 H 0.386210 0.471594 -0.020921 -0.030999 -0.029243 -0.000372 15 H 0.386226 -0.020921 0.471602 -0.031002 -0.029260 -0.000373 16 N 0.221353 -0.030999 -0.031002 6.853174 -0.037595 -0.001100 17 C 0.258849 -0.029243 -0.029260 -0.037595 4.680721 0.792236 18 N -0.080152 -0.000372 -0.000373 -0.001100 0.792236 6.682968 Mulliken atomic charges: 1 1 C -0.208177 2 H 0.204486 3 H 0.187494 4 H 0.183644 5 C -0.208185 6 H 0.204497 7 H 0.183648 8 H 0.187485 9 C -0.194357 10 H 0.185323 11 H 0.185325 12 H 0.189840 13 C -0.088737 14 H 0.219563 15 H 0.219561 16 N -0.411099 17 C 0.354159 18 N -0.394468 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367447 5 C 0.367444 9 C 0.366131 13 C 0.350387 16 N -0.411099 17 C 0.354159 18 N -0.394468 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 802.1849 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6741 Y= 1.0118 Z= -0.0004 Tot= 5.7636 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9018 YY= -33.6701 ZZ= -34.6175 XY= 1.8545 XZ= -0.0006 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5053 YY= 2.7263 ZZ= 1.7790 XY= 1.8545 XZ= -0.0006 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.0318 YYY= 1.2394 ZZZ= -0.0017 XYY= -5.5380 XXY= 5.1633 XXZ= -0.0007 XZZ= -5.7478 YZZ= -0.9966 YYZ= -0.0001 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.1991 YYYY= -189.5889 ZZZZ= -178.0739 XXXY= 9.8015 XXXZ= -0.0103 YYYX= 3.1241 YYYZ= 0.0031 ZZZX= 0.0058 ZZZY= -0.0019 XXYY= -126.8874 XXZZ= -134.7196 YYZZ= -55.9481 XXYZ= 0.0001 YYXZ= -0.0011 ZZXY= 0.0442 N-N= 3.159064647799D+02 E-N=-1.330071895055D+03 KE= 3.033943071977D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668344 21.960816 2 O -14.515159 21.963301 3 O -10.471403 15.887320 4 O -10.429870 15.884226 5 O -10.424553 15.884601 6 O -10.424541 15.883140 7 O -10.403082 15.874281 8 O -1.214679 1.767772 9 O -1.078768 2.253404 10 O -0.972396 1.571569 11 O -0.940038 1.425695 12 O -0.937390 1.421691 13 O -0.835328 1.536402 14 O -0.743986 1.384152 15 O -0.723681 1.201390 16 O -0.717798 1.173991 17 O -0.669179 1.321437 18 O -0.652264 1.056700 19 O -0.617216 1.176949 20 O -0.608524 1.206208 21 O -0.600344 1.270209 22 O -0.593334 1.181352 23 O -0.591784 1.246169 24 O -0.591139 1.178847 25 O -0.525552 2.046913 26 O -0.508926 1.479415 27 O -0.500481 1.459203 28 V -0.181836 1.691135 29 V -0.141165 1.515411 30 V -0.123835 1.241420 31 V -0.082976 1.576618 32 V -0.078076 1.435465 33 V -0.071026 1.594605 34 V -0.061160 1.449943 35 V -0.041518 1.283241 36 V -0.036851 1.204849 37 V -0.035565 1.382597 38 V -0.021047 0.989723 39 V -0.020128 1.155735 40 V -0.016807 1.451818 41 V 0.004252 1.341420 42 V 0.012729 1.885567 43 V 0.023762 1.117725 44 V 0.033558 1.131550 45 V 0.038988 1.695980 46 V 0.171979 1.422389 47 V 0.278908 1.737034 48 V 0.279618 1.763550 49 V 0.288399 1.831178 50 V 0.293850 1.791074 51 V 0.349916 2.150824 52 V 0.360601 2.219828 53 V 0.393794 2.047132 54 V 0.419036 1.876745 55 V 0.442645 1.889489 56 V 0.471337 2.235500 57 V 0.490207 2.238825 58 V 0.519968 1.883029 59 V 0.526482 2.607938 60 V 0.547593 2.503144 61 V 0.578402 2.328783 62 V 0.588213 2.404078 63 V 0.609349 2.541977 64 V 0.619232 2.195373 65 V 0.636615 2.376720 66 V 0.642130 2.202313 67 V 0.668883 2.490269 68 V 0.681921 2.118235 69 V 0.682480 2.231568 70 V 0.695421 2.261008 71 V 0.714802 2.541010 72 V 0.726592 2.381312 73 V 0.732764 2.466283 74 V 0.745186 2.343331 75 V 0.776212 2.508665 76 V 0.778337 2.644745 77 V 0.801536 2.416573 78 V 0.818619 3.491533 79 V 0.823877 2.292956 80 V 0.997627 2.417619 81 V 1.027482 2.362137 82 V 1.097805 2.725578 83 V 1.246556 2.456571 84 V 1.252780 2.639538 85 V 1.261023 2.518574 86 V 1.263160 2.563969 87 V 1.290628 2.562826 88 V 1.307117 2.577829 89 V 1.344907 2.648108 90 V 1.371057 2.654095 91 V 1.451686 2.819983 92 V 1.523683 2.940721 93 V 1.550193 3.162241 94 V 1.600028 3.233525 95 V 1.609366 3.163965 96 V 1.613712 3.153277 97 V 1.633744 2.951372 98 V 1.657425 3.337671 99 V 1.667226 3.286286 100 V 1.686851 3.373324 101 V 1.689731 3.091550 102 V 1.764029 3.075211 103 V 1.771998 3.178509 104 V 1.815533 2.887110 105 V 1.820105 3.056525 106 V 1.826479 2.875829 107 V 1.838172 3.140412 108 V 1.860236 3.205040 109 V 1.868022 3.299403 110 V 1.890703 3.233976 111 V 1.890810 3.395262 112 V 1.905189 3.367560 113 V 1.908568 3.385135 114 V 1.920210 3.184785 115 V 1.946598 3.322025 116 V 1.971682 3.582538 117 V 2.075328 3.269770 118 V 2.102660 3.508089 119 V 2.112363 3.502623 120 V 2.168438 3.522975 121 V 2.204102 3.373837 122 V 2.213557 3.366265 123 V 2.314536 3.573992 124 V 2.387686 3.698617 125 V 2.407959 3.722945 126 V 2.432931 3.733433 127 V 2.436505 3.608532 128 V 2.455381 3.596535 129 V 2.465518 3.664797 130 V 2.479091 3.830036 131 V 2.494376 3.929491 132 V 2.533558 3.915374 133 V 2.616124 4.493742 134 V 2.655600 3.792913 135 V 2.670352 3.904278 136 V 2.674613 3.899295 137 V 2.711633 4.080549 138 V 2.712224 4.106922 139 V 2.731767 4.215465 140 V 2.768320 4.285431 141 V 2.800218 4.289740 142 V 2.944017 5.218320 143 V 2.998133 5.256436 144 V 3.031292 4.967103 145 V 3.033631 4.946486 146 V 3.150090 5.539354 147 V 3.194198 5.054504 148 V 3.202288 5.058109 149 V 3.219676 5.088150 150 V 3.223481 5.112925 151 V 3.232697 5.215558 152 V 3.298891 5.172144 153 V 3.310923 5.146366 154 V 3.904703 10.327344 155 V 3.973275 10.477996 156 V 4.097262 10.384444 157 V 4.306943 10.109432 158 V 4.322922 10.125591 159 V 4.335520 10.131211 160 V 4.544558 10.579355 Total kinetic energy from orbitals= 3.033943071977D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N(CH3)3(CH2CN)+ optimisation Storage needed: 77950 in NPA, 103219 in NBO ( 33552632 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.30173 2 C 1 S Val( 2S) 1.11894 -0.48843 3 C 1 S Ryd( 3S) 0.00134 1.10043 4 C 1 S Ryd( 4S) 0.00001 4.12383 5 C 1 px Val( 2p) 1.29636 -0.31275 6 C 1 px Ryd( 3p) 0.00299 0.51960 7 C 1 py Val( 2p) 1.12055 -0.29930 8 C 1 py Ryd( 3p) 0.00328 0.48118 9 C 1 pz Val( 2p) 0.93851 -0.28515 10 C 1 pz Ryd( 3p) 0.00334 0.43145 11 C 1 dxy Ryd( 3d) 0.00088 2.32123 12 C 1 dxz Ryd( 3d) 0.00017 1.84547 13 C 1 dyz Ryd( 3d) 0.00135 2.18400 14 C 1 dx2y2 Ryd( 3d) 0.00046 1.97401 15 C 1 dz2 Ryd( 3d) 0.00085 2.14293 16 H 2 S Val( 1S) 0.71680 -0.09010 17 H 2 S Ryd( 2S) 0.00062 0.50396 18 H 2 px Ryd( 2p) 0.00030 2.67064 19 H 2 py Ryd( 2p) 0.00016 2.32528 20 H 2 pz Ryd( 2p) 0.00005 2.11694 21 H 3 S Val( 1S) 0.72531 -0.09953 22 H 3 S Ryd( 2S) 0.00048 0.46696 23 H 3 px Ryd( 2p) 0.00022 2.54403 24 H 3 py Ryd( 2p) 0.00022 2.42960 25 H 3 pz Ryd( 2p) 0.00005 2.10626 26 H 4 S Val( 1S) 0.72953 -0.10256 27 H 4 S Ryd( 2S) 0.00050 0.46724 28 H 4 px Ryd( 2p) 0.00006 2.16588 29 H 4 py Ryd( 2p) 0.00012 2.34285 30 H 4 pz Ryd( 2p) 0.00033 2.56864 31 C 5 S Cor( 1S) 1.99946 -10.30172 32 C 5 S Val( 2S) 1.11893 -0.48842 33 C 5 S Ryd( 3S) 0.00134 1.10043 34 C 5 S Ryd( 4S) 0.00001 4.12384 35 C 5 px Val( 2p) 1.29634 -0.31274 36 C 5 px Ryd( 3p) 0.00298 0.51962 37 C 5 py Val( 2p) 1.12061 -0.29929 38 C 5 py Ryd( 3p) 0.00328 0.48124 39 C 5 pz Val( 2p) 0.93849 -0.28515 40 C 5 pz Ryd( 3p) 0.00334 0.43145 41 C 5 dxy Ryd( 3d) 0.00088 2.32119 42 C 5 dxz Ryd( 3d) 0.00017 1.84544 43 C 5 dyz Ryd( 3d) 0.00135 2.18401 44 C 5 dx2y2 Ryd( 3d) 0.00046 1.97409 45 C 5 dz2 Ryd( 3d) 0.00085 2.14295 46 H 6 S Val( 1S) 0.71679 -0.09009 47 H 6 S Ryd( 2S) 0.00062 0.50406 48 H 6 px Ryd( 2p) 0.00030 2.67077 49 H 6 py Ryd( 2p) 0.00016 2.32519 50 H 6 pz Ryd( 2p) 0.00005 2.11695 51 H 7 S Val( 1S) 0.72952 -0.10255 52 H 7 S Ryd( 2S) 0.00050 0.46723 53 H 7 px Ryd( 2p) 0.00006 2.16587 54 H 7 py Ryd( 2p) 0.00012 2.34293 55 H 7 pz Ryd( 2p) 0.00033 2.56862 56 H 8 S Val( 1S) 0.72531 -0.09952 57 H 8 S Ryd( 2S) 0.00048 0.46695 58 H 8 px Ryd( 2p) 0.00022 2.54392 59 H 8 py Ryd( 2p) 0.00022 2.42974 60 H 8 pz Ryd( 2p) 0.00005 2.10626 61 C 9 S Cor( 1S) 1.99946 -10.30720 62 C 9 S Val( 2S) 1.11684 -0.49285 63 C 9 S Ryd( 3S) 0.00127 1.11983 64 C 9 S Ryd( 4S) 0.00001 4.12129 65 C 9 px Val( 2p) 0.90263 -0.28770 66 C 9 px Ryd( 3p) 0.00338 0.42951 67 C 9 py Val( 2p) 1.16307 -0.30779 68 C 9 py Ryd( 3p) 0.00326 0.48289 69 C 9 pz Val( 2p) 1.28864 -0.31676 70 C 9 pz Ryd( 3p) 0.00302 0.51319 71 C 9 dxy Ryd( 3d) 0.00123 2.19100 72 C 9 dxz Ryd( 3d) 0.00017 1.85127 73 C 9 dyz Ryd( 3d) 0.00094 2.31912 74 C 9 dx2y2 Ryd( 3d) 0.00047 1.93863 75 C 9 dz2 Ryd( 3d) 0.00092 2.16067 76 H 10 S Val( 1S) 0.72825 -0.10603 77 H 10 S Ryd( 2S) 0.00051 0.46555 78 H 10 px Ryd( 2p) 0.00006 2.10100 79 H 10 py Ryd( 2p) 0.00018 2.36572 80 H 10 pz Ryd( 2p) 0.00026 2.59756 81 H 11 S Val( 1S) 0.72824 -0.10603 82 H 11 S Ryd( 2S) 0.00051 0.46553 83 H 11 px Ryd( 2p) 0.00006 2.10107 84 H 11 py Ryd( 2p) 0.00018 2.36555 85 H 11 pz Ryd( 2p) 0.00026 2.59765 86 H 12 S Val( 1S) 0.72217 -0.10114 87 H 12 S Ryd( 2S) 0.00046 0.46219 88 H 12 px Ryd( 2p) 0.00029 2.50025 89 H 12 py Ryd( 2p) 0.00015 2.41893 90 H 12 pz Ryd( 2p) 0.00006 2.15932 91 C 13 S Cor( 1S) 1.99915 -10.34208 92 C 13 S Val( 2S) 1.05532 -0.47728 93 C 13 S Ryd( 3S) 0.00201 1.23126 94 C 13 S Ryd( 4S) 0.00004 4.18100 95 C 13 px Val( 2p) 0.92132 -0.31018 96 C 13 px Ryd( 3p) 0.00333 0.47119 97 C 13 py Val( 2p) 1.04675 -0.32370 98 C 13 py Ryd( 3p) 0.00184 0.45365 99 C 13 pz Val( 2p) 1.31922 -0.34819 100 C 13 pz Ryd( 3p) 0.00431 0.69625 101 C 13 dxy Ryd( 3d) 0.00140 2.07482 102 C 13 dxz Ryd( 3d) 0.00037 1.82407 103 C 13 dyz Ryd( 3d) 0.00100 2.29073 104 C 13 dx2y2 Ryd( 3d) 0.00065 1.95686 105 C 13 dz2 Ryd( 3d) 0.00095 2.10102 106 H 14 S Val( 1S) 0.68971 -0.10785 107 H 14 S Ryd( 2S) 0.00091 0.44772 108 H 14 px Ryd( 2p) 0.00006 2.16034 109 H 14 py Ryd( 2p) 0.00019 2.37893 110 H 14 pz Ryd( 2p) 0.00027 2.59134 111 H 15 S Val( 1S) 0.68971 -0.10785 112 H 15 S Ryd( 2S) 0.00091 0.44773 113 H 15 px Ryd( 2p) 0.00006 2.16023 114 H 15 py Ryd( 2p) 0.00019 2.37939 115 H 15 pz Ryd( 2p) 0.00027 2.59090 116 N 16 S Cor( 1S) 1.99950 -14.50012 117 N 16 S Val( 2S) 1.25955 -0.83729 118 N 16 S Ryd( 3S) 0.00071 1.53816 119 N 16 S Ryd( 4S) 0.00001 3.83141 120 N 16 px Val( 2p) 1.32829 -0.51446 121 N 16 px Ryd( 3p) 0.00033 0.76765 122 N 16 py Val( 2p) 1.33981 -0.51463 123 N 16 py Ryd( 3p) 0.00044 0.79820 124 N 16 pz Val( 2p) 1.35549 -0.51535 125 N 16 pz Ryd( 3p) 0.00039 0.82629 126 N 16 dxy Ryd( 3d) 0.00110 2.10115 127 N 16 dxz Ryd( 3d) 0.00070 1.70617 128 N 16 dyz Ryd( 3d) 0.00101 2.11364 129 N 16 dx2y2 Ryd( 3d) 0.00070 1.80862 130 N 16 dz2 Ryd( 3d) 0.00103 2.01864 131 C 17 S Cor( 1S) 1.99940 -10.27353 132 C 17 S Val( 2S) 0.83807 -0.32316 133 C 17 S Ryd( 3S) 0.00738 0.93430 134 C 17 S Ryd( 4S) 0.00029 3.48953 135 C 17 px Val( 2p) 0.99191 -0.15442 136 C 17 px Ryd( 3p) 0.01578 0.56757 137 C 17 py Val( 2p) 0.97787 -0.24498 138 C 17 py Ryd( 3p) 0.00535 0.53283 139 C 17 pz Val( 2p) 0.95089 -0.27665 140 C 17 pz Ryd( 3p) 0.00233 0.46879 141 C 17 dxy Ryd( 3d) 0.00047 2.51506 142 C 17 dxz Ryd( 3d) 0.00055 2.09240 143 C 17 dyz Ryd( 3d) 0.00028 1.73470 144 C 17 dx2y2 Ryd( 3d) 0.00058 2.37277 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) 1.59680 -0.75083 148 N 18 S Ryd( 3S) 0.00415 1.73396 149 N 18 S Ryd( 4S) 0.00000 3.91898 150 N 18 px Val( 2p) 1.39895 -0.33178 151 N 18 px Ryd( 3p) 0.00154 0.64312 152 N 18 py Val( 2p) 1.11093 -0.31118 153 N 18 py Ryd( 3p) 0.00093 0.64927 154 N 18 pz Val( 2p) 1.05919 -0.30482 155 N 18 pz Ryd( 3p) 0.00023 0.65133 156 N 18 dxy Ryd( 3d) 0.00411 2.03454 157 N 18 dxz Ryd( 3d) 0.00350 1.69255 158 N 18 dyz Ryd( 3d) 0.00082 1.61295 159 N 18 dx2y2 Ryd( 3d) 0.00407 1.86768 160 N 18 dz2 Ryd( 3d) 0.00137 1.78351 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48849 1.99946 4.47436 0.01468 6.48849 H 2 0.28207 0.00000 0.71680 0.00113 0.71793 H 3 0.27371 0.00000 0.72531 0.00098 0.72629 H 4 0.26947 0.00000 0.72953 0.00101 0.73053 C 5 -0.48850 1.99946 4.47437 0.01468 6.48850 H 6 0.28208 0.00000 0.71679 0.00113 0.71792 H 7 0.26947 0.00000 0.72952 0.00101 0.73053 H 8 0.27371 0.00000 0.72531 0.00098 0.72629 C 9 -0.48532 1.99946 4.47117 0.01468 6.48532 H 10 0.27074 0.00000 0.72825 0.00101 0.72926 H 11 0.27074 0.00000 0.72824 0.00101 0.72926 H 12 0.27687 0.00000 0.72217 0.00096 0.72313 C 13 -0.35764 1.99915 4.34261 0.01589 6.35764 H 14 0.30886 0.00000 0.68971 0.00143 0.69114 H 15 0.30886 0.00000 0.68971 0.00143 0.69114 N 16 -0.28904 1.99950 5.28314 0.00641 7.28904 C 17 0.20868 1.99940 3.75873 0.03319 5.79132 N 18 -0.18627 1.99966 5.16587 0.02074 7.18627 ======================================================================= * 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( 3.36)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( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.72) C 13 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 14 1S( 0.69) H 15 1S( 0.69) N 16 [core]2S( 1.26)2p( 4.02) 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 53.68732 0.31268 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69127 ( 99.228% of 40) ================== ============================ Total Lewis 53.68732 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23957 ( 0.444% of 54) Rydberg non-Lewis 0.07310 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31268 ( 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( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5188 0.0041 -0.0004 0.7488 -0.0135 -0.4107 -0.0088 0.0165 -0.0226 -0.0149 0.0038 -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. (1.98974) BD ( 1) C 1 - H 3 ( 63.66%) 0.7979* C 1 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.6580 -0.0134 0.5474 0.0061 -0.0317 0.0221 -0.0184 0.0040 0.0034 -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%) 0.7967* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.0589 0.0021 0.5149 -0.0250 -0.6829 -0.0117 -0.0019 0.0024 -0.0200 -0.0089 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 16 ( 33.12%) 0.5755* C 1 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.0433 0.0036 -0.5140 -0.0215 -0.7269 -0.0328 0.0018 0.0029 -0.0336 0.0117 -0.0204 ( 66.88%) 0.8178* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.0509 0.0011 0.4937 0.0009 0.7070 -0.0008 0.0011 0.0018 -0.0140 0.0045 -0.0092 5. (1.98996) BD ( 1) C 5 - H 6 ( 64.14%) 0.8009* C 5 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5188 0.0041 -0.0004 0.7488 -0.0135 -0.4106 -0.0088 -0.0169 0.0226 -0.0148 -0.0039 0.0022 0.0121 -0.0110 ( 35.86%) 0.5988* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0192 0.0130 -0.0033 6. (1.99102) BD ( 1) C 5 - H 7 ( 63.48%) 0.7967* C 5 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.0585 0.0021 0.5149 -0.0250 0.6829 0.0117 -0.0019 -0.0024 0.0200 -0.0089 0.0065 ( 36.52%) 0.6043* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0012 -0.0096 -0.0211 7. (1.98974) BD ( 1) C 5 - H 8 ( 63.66%) 0.7979* C 5 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.6580 -0.0134 0.5475 0.0061 0.0312 -0.0221 -0.0184 -0.0040 -0.0034 -0.0058 0.0110 ( 36.34%) 0.6028* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0160 -0.0164 0.0032 8. (1.98448) BD ( 1) C 5 - N 16 ( 33.12%) 0.5755* C 5 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.0439 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 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.0514 0.0011 0.4936 0.0009 -0.7070 0.0008 0.0011 -0.0019 0.0140 0.0045 -0.0092 9. (1.99103) BD ( 1) C 9 - H 10 ( 63.55%) 0.7972* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.0230 -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 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0052 -0.0141 -0.0177 10. (1.99104) BD ( 1) C 9 - H 11 ( 63.55%) 0.7972* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.0236 -0.0248 0.4835 0.0045 -0.7068 0.0117 0.0018 -0.0020 -0.0177 -0.0057 0.0133 ( 36.45%) 0.6037* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0052 -0.0141 0.0177 11. (1.98974) BD ( 1) C 9 - H 12 ( 63.82%) 0.7988* C 9 s( 26.50%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.6315 -0.0112 -0.5787 0.0241 0.0003 0.0000 0.0196 0.0000 0.0000 -0.0024 -0.0110 ( 36.18%) 0.6015* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0197 0.0122 0.0000 12. (1.98350) BD ( 1) C 9 - N 16 ( 33.36%) 0.5776* C 9 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 -0.7720 -0.0313 0.4418 0.0219 0.0003 0.0000 0.0302 0.0000 0.0000 -0.0178 0.0207 ( 66.64%) 0.8163* N 16 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 -0.4346 0.0041 -0.0002 0.0000 0.0136 0.0000 0.0000 -0.0068 0.0094 13. (1.97040) 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 0.5110 0.0071 -0.0006 -0.0962 0.0138 0.4783 0.0127 -0.7068 0.0193 -0.0025 0.0019 -0.0161 -0.0036 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 0.5110 0.0071 -0.0006 -0.0962 0.0138 0.4789 0.0127 0.7065 -0.0193 -0.0025 -0.0019 0.0161 -0.0037 0.0132 ( 34.60%) 0.5882* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0007 -0.0153 -0.0180 15. (1.97746) BD ( 1) C 13 - N 16 ( 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 0.0003 0.0000 0.0320 0.0000 0.0000 -0.0011 -0.0197 ( 64.52%) 0.8033* N 16 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 0.4906 -0.0010 0.0003 0.6601 -0.0021 0.5685 0.0037 -0.0003 0.0000 0.0166 0.0000 0.0000 0.0024 -0.0097 16. (1.98886) BD ( 1) C 13 - C 17 ( 51.35%) 0.7166* C 13 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5195 -0.0093 0.0016 0.7524 0.0109 -0.4036 0.0128 0.0002 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 -0.6222 0.0128 0.3031 0.0093 -0.0001 0.0000 -0.0114 0.0000 0.0000 0.0124 -0.0105 17. (1.99595) BD ( 1) C 17 - N 18 ( 42.68%) 0.6533* C 17 s( 47.94%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6909 -0.0450 -0.0044 0.6289 0.0592 -0.3472 -0.0266 0.0001 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 -0.6636 -0.0069 0.3232 0.0044 -0.0001 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 0.0004 0.0000 0.9996 -0.0159 0.0000 0.0193 -0.0134 0.0000 0.0000 ( 52.87%) 0.7271* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.9979 0.0143 0.0000 -0.0574 0.0278 0.0000 0.0000 19. (1.96826) BD ( 3) C 17 - N 18 ( 49.36%) 0.7026* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0256 -0.0157 -0.0026 0.4602 -0.0087 0.8868 -0.0209 -0.0004 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%)d15.44( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4500 0.0058 0.8905 0.0143 -0.0004 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. (1.99945) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99946) CR ( 1) C 9 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 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. (1.99950) CR ( 1) N 16 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 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. (1.96783) 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 -0.3129 0.0146 0.0001 0.0000 0.0181 0.0000 0.0000 -0.0133 0.0125 28. (0.00309) RY*( 1) C 1 s( 0.07%)p99.99( 91.05%)d99.99( 8.87%) 0.0000 -0.0007 0.0268 -0.0017 0.0030 0.1170 -0.0159 -0.7865 0.0128 0.5271 0.0284 0.0292 -0.1290 0.0624 0.2580 29. (0.00283) RY*( 2) C 1 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.96%) 0.0000 -0.0015 0.0075 -0.0035 -0.0226 -0.9454 -0.0032 -0.1226 -0.0004 0.0319 -0.2311 -0.1821 -0.0195 0.0497 0.0134 30. (0.00149) RY*( 3) C 1 s( 59.57%)p 0.65( 38.83%)d 0.03( 1.60%) 0.0000 -0.0069 0.7718 0.0035 -0.0031 0.0223 0.0268 -0.3305 0.0378 -0.5258 0.0184 0.0044 0.1136 -0.0345 0.0390 31. (0.00029) RY*( 4) C 1 s( 37.64%)p 1.56( 58.68%)d 0.10( 3.67%) 0.0000 0.0167 0.5870 0.1777 0.0013 -0.0357 -0.0200 0.4343 -0.0291 0.6290 -0.0068 0.0021 0.1511 -0.0760 0.0899 32. (0.00002) RY*( 5) C 1 s( 0.72%)p 7.97( 5.70%)d99.99( 93.59%) 33. (0.00002) RY*( 6) C 1 s( 0.15%)p21.53( 3.18%)d99.99( 96.68%) 34. (0.00002) RY*( 7) C 1 s( 3.55%)p 0.69( 2.44%)d26.52( 94.02%) 35. (0.00001) RY*( 8) C 1 s( 1.08%)p 0.72( 0.78%)d91.13( 98.15%) 36. (0.00002) RY*( 9) C 1 s( 3.64%)p 1.73( 6.29%)d24.74( 90.07%) 37. (0.00000) RY*(10) C 1 s( 93.56%)p 0.03( 2.37%)d 0.04( 4.07%) 38. (0.00062) RY*( 1) H 2 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0125 -0.0358 -0.0170 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 -0.0326 -0.0118 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 0.0010 0.0109 -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. (0.00309) RY*( 1) C 5 s( 0.07%)p99.99( 91.05%)d99.99( 8.87%) 0.0000 -0.0007 0.0268 -0.0017 0.0030 0.1170 -0.0159 -0.7865 -0.0128 -0.5271 0.0286 -0.0290 0.1290 0.0624 0.2580 51. (0.00283) RY*( 2) C 5 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.96%) 0.0000 -0.0015 0.0073 -0.0035 -0.0226 -0.9454 -0.0032 -0.1228 0.0004 -0.0315 -0.2311 0.1821 0.0197 0.0499 0.0132 52. (0.00149) RY*( 3) C 5 s( 59.57%)p 0.65( 38.83%)d 0.03( 1.60%) 0.0000 -0.0069 0.7718 0.0035 -0.0031 0.0224 0.0268 -0.3305 -0.0378 0.5258 0.0182 -0.0042 -0.1137 -0.0345 0.0390 53. (0.00029) RY*( 4) C 5 s( 37.64%)p 1.56( 58.69%)d 0.10( 3.67%) 0.0000 0.0167 0.5870 0.1776 0.0013 -0.0361 -0.0200 0.4343 0.0291 -0.6291 -0.0070 -0.0019 -0.1510 -0.0761 0.0899 54. (0.00002) RY*( 5) C 5 s( 0.72%)p 7.93( 5.70%)d99.99( 93.58%) 55. (0.00002) RY*( 6) C 5 s( 0.15%)p21.85( 3.18%)d99.99( 96.68%) 56. (0.00002) RY*( 7) C 5 s( 3.54%)p 0.69( 2.44%)d26.55( 94.02%) 57. (0.00001) RY*( 8) C 5 s( 1.08%)p 0.72( 0.78%)d90.95( 98.14%) 58. (0.00002) RY*( 9) C 5 s( 3.65%)p 1.72( 6.29%)d24.69( 90.06%) 59. (0.00000) RY*(10) C 5 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.08%) 60. (0.00062) RY*( 1) H 6 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0125 -0.0357 0.0169 61. (0.00006) RY*( 2) H 6 s( 0.13%)p99.99( 99.87%) 62. (0.00005) RY*( 3) H 6 s( 0.02%)p99.99( 99.98%) 63. (0.00001) RY*( 4) H 6 s( 0.09%)p99.99( 99.91%) 64. (0.00050) RY*( 1) H 7 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0010 0.0108 0.0408 65. (0.00006) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 68. (0.00048) RY*( 1) H 8 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0275 -0.0326 0.0118 69. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.25%)p99.99( 99.75%) 72. (0.00310) RY*( 1) C 9 s( 0.00%)p 1.00( 91.10%)d 0.10( 8.89%) 0.0000 0.0025 0.0058 -0.0008 0.0135 0.4833 0.0191 0.8228 0.0000 -0.0001 0.1831 -0.0001 -0.0001 0.2239 -0.0727 73. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0207 0.9503 -0.0001 0.2144 -0.2249 0.0001 -0.0001 74. (0.00137) RY*( 3) C 9 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 0.2991 0.0000 0.0002 -0.0895 -0.0001 0.0001 0.0689 -0.0779 75. (0.00027) RY*( 4) C 9 s( 36.53%)p 1.66( 60.48%)d 0.08( 2.99%) 0.0000 0.0170 0.5738 0.1891 -0.0301 0.6633 0.0180 -0.4046 0.0000 -0.0002 -0.1090 -0.0001 0.0000 0.1012 -0.0881 76. (0.00002) RY*( 5) C 9 s( 2.93%)p 1.24( 3.64%)d31.89( 93.43%) 77. (0.00001) RY*( 6) C 9 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 78. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 4.87%)d19.52( 95.13%) 79. (0.00002) RY*( 8) C 9 s( 1.51%)p 3.37( 5.07%)d62.02( 93.42%) 80. (0.00001) RY*( 9) C 9 s( 2.15%)p 0.27( 0.59%)d45.33( 97.26%) 81. (0.00000) RY*(10) C 9 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 82. (0.00051) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0237 0.0184 0.0340 83. (0.00005) RY*( 2) H 10 s( 0.01%)p99.99( 99.99%) 84. (0.00005) RY*( 3) H 10 s( 0.01%)p 1.00( 99.99%) 85. (0.00000) RY*( 4) H 10 s( 0.24%)p99.99( 99.76%) 86. (0.00051) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0238 0.0184 -0.0340 87. (0.00005) RY*( 2) H 11 s( 0.01%)p99.99( 99.99%) 88. (0.00005) RY*( 3) H 11 s( 0.01%)p 1.00( 99.99%) 89. (0.00000) RY*( 4) H 11 s( 0.24%)p99.99( 99.76%) 90. (0.00046) RY*( 1) H 12 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0362 -0.0229 0.0000 91. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 94. (0.00384) RY*( 1) C 13 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0003 0.0324 0.9535 0.0000 -0.0851 -0.2872 0.0000 0.0002 95. (0.00324) RY*( 2) C 13 s( 0.73%)p99.99( 88.44%)d14.76( 10.83%) 0.0000 -0.0011 0.0805 0.0292 -0.0072 0.8387 -0.0189 -0.4248 0.0000 -0.0001 0.0170 0.0001 0.0000 -0.3188 0.0796 96. (0.00182) RY*( 3) C 13 s( 87.78%)p 0.12( 10.37%)d 0.02( 1.85%) 0.0000 0.0025 0.9369 0.0108 -0.0140 0.0434 -0.0290 0.3174 0.0000 -0.0001 -0.0973 0.0001 0.0000 -0.0849 -0.0428 97. (0.00064) RY*( 4) C 13 s( 1.71%)p30.39( 51.98%)d27.08( 46.31%) 0.0000 0.0128 0.1268 -0.0294 0.0065 -0.4665 0.0027 -0.5496 0.0000 0.0002 -0.4799 0.0002 -0.0001 -0.4444 0.1879 98. (0.00038) RY*( 5) C 13 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0010 0.0000 0.0001 -0.0009 0.0001 -0.0019 0.0100 -0.0262 0.0026 0.9317 -0.3620 0.0009 -0.0004 99. (0.00037) RY*( 6) C 13 s( 8.27%)p 4.67( 38.59%)d 6.43( 53.14%) 0.0000 0.0090 0.2873 -0.0055 0.0355 -0.2237 0.0261 -0.5779 0.0000 0.0003 0.6575 -0.0034 0.0012 0.2334 -0.2113 100. (0.00004) RY*( 7) C 13 s( 0.67%)p15.29( 10.30%)d99.99( 89.03%) 101. (0.00003) RY*( 8) C 13 s( 97.31%)p 0.00( 0.17%)d 0.03( 2.51%) 102. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 8.95%)d10.18( 91.05%) 103. (0.00001) RY*(10) C 13 s( 3.49%)p 0.13( 0.44%)d27.55( 96.08%) 104. (0.00094) RY*( 1) H 14 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 0.1218 -0.0235 -0.0700 105. (0.00005) RY*( 2) H 14 s( 1.36%)p72.46( 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 0.1218 -0.0235 0.0701 109. (0.00005) RY*( 2) H 15 s( 1.36%)p72.43( 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. (0.00075) RY*( 1) N 16 s( 72.35%)p 0.10( 6.91%)d 0.29( 20.74%) 0.0000 0.0011 0.8506 -0.0027 0.0045 -0.2233 0.0010 0.1385 0.0000 0.0000 -0.2733 0.0000 0.0001 -0.3429 -0.1229 113. (0.00075) RY*( 2) N 16 s( 0.00%)p 1.00( 23.83%)d 3.20( 76.17%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0070 -0.4881 0.0000 -0.7611 -0.4271 0.0000 0.0008 114. (0.00068) RY*( 3) N 16 s( 13.93%)p 0.01( 0.21%)d 6.16( 85.86%) 0.0000 0.0008 0.3725 0.0226 0.0008 0.0315 0.0074 -0.0323 0.0000 -0.0001 0.0476 0.0012 -0.0005 0.5999 0.7046 115. (0.00065) RY*( 4) N 16 s( 0.00%)p 1.00( 10.10%)d 8.91( 89.90%) 0.0000 0.0000 0.0001 0.0001 0.0000 -0.0001 0.0000 0.0003 0.0163 0.3173 0.0001 -0.6107 0.7253 0.0000 0.0016 116. (0.00061) RY*( 5) N 16 s( 5.33%)p 7.31( 38.97%)d10.44( 55.70%) 0.0000 0.0008 0.2281 -0.0360 0.0100 0.3908 -0.0127 -0.4865 0.0000 0.0005 -0.1991 -0.0010 0.0005 0.4692 -0.5451 117. (0.00057) RY*( 6) N 16 s( 6.34%)p 0.43( 2.73%)d14.34( 90.93%) 0.0000 0.0000 0.2509 0.0212 -0.0184 -0.1050 -0.0112 0.1256 0.0000 0.0001 0.8964 -0.0004 0.0000 0.1331 -0.2967 118. (0.00040) RY*( 7) N 16 s( 1.67%)p32.15( 53.65%)d26.78( 44.69%) 0.0000 0.0003 0.1159 -0.0570 -0.0045 0.3061 0.0101 -0.6653 0.0000 0.0003 0.2800 0.0005 -0.0002 -0.5172 0.3178 119. (0.00022) RY*( 8) N 16 s( 0.00%)p 1.00( 66.11%)d 0.51( 33.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0010 -0.0092 0.8130 -0.0001 -0.2186 -0.5395 -0.0002 0.0002 120. (0.00020) RY*( 9) N 16 s( 0.93%)p99.99( 97.18%)d 2.02( 1.88%) 0.0000 0.0032 0.0961 0.0096 -0.0035 0.8313 0.0016 0.5299 0.0000 -0.0010 0.0289 0.0003 0.0004 -0.1272 0.0424 121. (0.00001) RY*(10) N 16 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 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 -0.7989 -0.0231 0.4143 0.0000 -0.0002 -0.0486 0.0000 0.0000 0.0481 -0.0399 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.42%)d 0.17( 14.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0005 0.0237 0.9240 -0.0002 -0.3171 0.2126 -0.0001 -0.0001 124. (0.00211) RY*( 3) C 17 s( 15.13%)p 5.25( 79.46%)d 0.36( 5.41%) 0.0000 -0.0184 0.3816 0.0735 0.0336 0.5542 0.0170 0.6972 0.0000 -0.0005 -0.1679 0.0002 -0.0001 -0.1604 0.0127 125. (0.00086) RY*( 4) C 17 s( 67.56%)p 0.32( 21.73%)d 0.16( 10.72%) 0.0000 -0.0087 0.7569 0.3203 0.0281 0.1324 -0.0161 -0.4458 0.0000 0.0002 0.2553 -0.0001 0.0001 0.2049 -0.0027 126. (0.00009) RY*( 5) C 17 s( 66.84%)p 0.06( 4.05%)d 0.44( 29.11%) 127. (0.00003) RY*( 6) C 17 s( 0.00%)p 1.00( 6.96%)d13.36( 93.04%) 128. (0.00002) RY*( 7) C 17 s( 23.25%)p 0.28( 6.58%)d 3.02( 70.17%) 129. (0.00001) RY*( 8) C 17 s( 8.95%)p 0.68( 6.10%)d 9.49( 84.95%) 130. (0.00001) RY*( 9) C 17 s( 0.00%)p 1.00( 7.67%)d12.04( 92.33%) 131. (0.00000) RY*(10) C 17 s( 0.22%)p 3.85( 0.86%)d99.99( 98.92%) 132. (0.00222) RY*( 1) N 18 s( 72.03%)p 0.38( 27.08%)d 0.01( 0.89%) 0.0000 0.0254 0.8481 0.0180 -0.0314 0.3752 0.0183 -0.3588 0.0000 0.0002 0.0352 0.0000 0.0000 -0.0771 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 0.1508 0.0000 0.0000 -0.3234 0.0001 -0.0001 0.1524 -0.2107 134. (0.00002) RY*( 3) N 18 s( 6.63%)p12.54( 83.16%)d 1.54( 10.21%) 135. (0.00000) RY*( 4) N 18 s( 96.02%)p 0.04( 3.89%)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( 2.83%)p 4.20( 11.91%)d30.11( 85.26%) 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%)p21.84( 8.99%)d99.99( 90.60%) 141. (0.00000) RY*(10) N 18 s( 0.77%)p 5.64( 4.33%)d99.99( 94.90%) 142. (0.00556) BD*( 1) C 1 - H 2 ( 35.86%) 0.5988* C 1 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5188 -0.0041 0.0004 -0.7488 0.0135 0.4107 0.0088 -0.0165 0.0226 0.0149 -0.0038 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( 73.44%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.6580 0.0134 -0.5474 -0.0061 0.0317 -0.0221 0.0184 -0.0040 -0.0034 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. (0.00444) 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 0.0589 -0.0021 -0.5149 0.0250 0.6829 0.0117 0.0019 -0.0024 0.0200 0.0089 -0.0065 ( 63.48%) -0.7967* 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 16 ( 66.88%) 0.8178* C 1 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.0433 0.0036 -0.5140 -0.0215 -0.7269 -0.0328 0.0018 0.0029 -0.0336 0.0117 -0.0204 ( 33.12%) -0.5755* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.0509 0.0011 0.4937 0.0009 0.7070 -0.0008 0.0011 0.0018 -0.0140 0.0045 -0.0092 146. (0.00556) BD*( 1) C 5 - H 6 ( 35.86%) 0.5988* C 5 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5188 -0.0041 0.0004 -0.7488 0.0135 0.4106 0.0088 0.0169 -0.0226 0.0148 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 147. (0.00444) BD*( 1) C 5 - H 7 ( 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 0.0585 -0.0021 -0.5149 0.0250 -0.6829 -0.0117 0.0019 0.0024 -0.0200 0.0089 -0.0065 ( 63.48%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0012 0.0096 0.0211 148. (0.00412) BD*( 1) C 5 - H 8 ( 36.34%) 0.6028* C 5 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.6580 0.0134 -0.5475 -0.0061 -0.0312 0.0221 0.0184 0.0040 0.0034 0.0058 -0.0110 ( 63.66%) -0.7979* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0160 0.0164 -0.0032 149. (0.01787) BD*( 1) C 5 - N 16 ( 66.88%) 0.8178* C 5 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.0439 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 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.0514 0.0011 0.4936 0.0009 -0.7070 0.0008 0.0011 -0.0019 0.0140 0.0045 -0.0092 150. (0.00470) BD*( 1) C 9 - H 10 ( 36.45%) 0.6037* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.0230 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 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0052 0.0141 0.0177 151. (0.00470) BD*( 1) C 9 - H 11 ( 36.45%) 0.6037* C 9 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.0236 0.0248 -0.4835 -0.0045 0.7068 -0.0117 -0.0018 0.0020 0.0177 0.0057 -0.0133 ( 63.55%) -0.7972* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0052 0.0141 -0.0177 152. (0.00406) BD*( 1) C 9 - H 12 ( 36.18%) 0.6015* C 9 s( 26.50%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.6315 0.0112 0.5787 -0.0241 -0.0003 0.0000 -0.0196 0.0000 0.0000 0.0024 0.0110 ( 63.82%) -0.7988* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0197 -0.0122 0.0000 153. (0.01630) BD*( 1) C 9 - N 16 ( 66.64%) 0.8163* C 9 s( 20.57%)p 3.85( 79.26%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 -0.7720 -0.0313 0.4418 0.0219 0.0003 0.0000 0.0302 0.0000 0.0000 -0.0178 0.0207 ( 33.36%) -0.5776* N 16 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 -0.4346 0.0041 -0.0002 0.0000 0.0136 0.0000 0.0000 -0.0068 0.0094 154. (0.01269) 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 -0.5110 -0.0071 0.0006 0.0962 -0.0138 -0.4783 -0.0127 0.7068 -0.0193 0.0025 -0.0019 0.0161 0.0036 -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. (0.01269) 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 -0.5110 -0.0071 0.0006 0.0962 -0.0138 -0.4789 -0.0127 -0.7065 0.0193 0.0025 0.0019 -0.0161 0.0037 -0.0132 ( 65.40%) -0.8087* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0007 0.0153 0.0180 156. (0.04334) BD*( 1) C 13 - N 16 ( 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 0.0003 0.0000 0.0320 0.0000 0.0000 -0.0011 -0.0197 ( 35.48%) -0.5956* N 16 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 0.4906 -0.0010 0.0003 0.6601 -0.0021 0.5685 0.0037 -0.0003 0.0000 0.0166 0.0000 0.0000 0.0024 -0.0097 157. (0.02336) BD*( 1) C 13 - C 17 ( 48.65%) 0.6975* C 13 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5195 0.0093 -0.0016 -0.7524 -0.0109 0.4036 -0.0128 -0.0002 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 0.6222 -0.0128 -0.3031 -0.0093 0.0001 0.0000 0.0114 0.0000 0.0000 -0.0124 0.0105 158. (0.00989) BD*( 1) C 17 - N 18 ( 57.32%) 0.7571* C 17 s( 47.94%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6909 -0.0450 -0.0044 0.6289 0.0592 -0.3472 -0.0266 0.0001 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 -0.6636 -0.0069 0.3232 0.0044 -0.0001 0.0000 -0.0412 0.0000 0.0000 0.0315 -0.0303 159. (0.02868) 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 0.0004 0.0000 0.9996 -0.0159 0.0000 0.0193 -0.0134 0.0000 0.0000 ( 47.13%) -0.6865* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.9979 0.0143 0.0000 -0.0574 0.0278 0.0000 0.0000 160. (0.01520) BD*( 3) C 17 - N 18 ( 50.64%) 0.7116* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0256 -0.0157 -0.0026 0.4602 -0.0087 0.8868 -0.0209 -0.0004 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%)d15.44( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.4500 0.0058 0.8905 0.0143 -0.0004 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 ======================================================================================== 15. BD ( 1) C 13 - N 16 90.0 222.0 90.0 223.4 1.4 -- -- -- 17. BD ( 1) C 17 - N 18 90.0 332.5 90.0 331.5 1.0 90.0 154.0 1.5 18. BD ( 2) C 17 - N 18 90.0 332.5 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 3) C 17 - N 18 90.0 332.5 90.0 62.5 90.0 90.0 63.3 89.2 27. LP ( 1) N 18 -- -- 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 /153. BD*( 1) C 9 - N 16 2.58 0.76 0.040 2. BD ( 1) C 1 - H 3 /156. BD*( 1) C 13 - N 16 3.00 0.74 0.042 3. BD ( 1) C 1 - H 4 /149. BD*( 1) C 5 - N 16 2.59 0.77 0.040 4. BD ( 1) C 1 - N 16 / 50. RY*( 1) C 5 1.27 1.59 0.040 4. BD ( 1) C 1 - N 16 / 73. RY*( 2) C 9 0.95 1.60 0.035 4. BD ( 1) C 1 - N 16 / 94. RY*( 1) C 13 1.22 1.81 0.042 4. BD ( 1) C 1 - N 16 /147. BD*( 1) C 5 - H 7 1.01 1.19 0.031 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 5 - N 16 0.64 0.96 0.022 4. BD ( 1) C 1 - N 16 /150. BD*( 1) C 9 - H 10 1.06 1.18 0.032 4. BD ( 1) C 1 - N 16 /153. BD*( 1) C 9 - N 16 0.71 0.96 0.023 4. BD ( 1) C 1 - N 16 /155. BD*( 1) C 13 - H 15 0.99 1.17 0.030 4. BD ( 1) C 1 - N 16 /156. BD*( 1) C 13 - N 16 0.56 0.94 0.021 5. BD ( 1) C 5 - H 6 /153. BD*( 1) C 9 - N 16 2.58 0.76 0.040 6. BD ( 1) C 5 - H 7 /145. BD*( 1) C 1 - N 16 2.59 0.77 0.040 7. BD ( 1) C 5 - H 8 /156. BD*( 1) C 13 - N 16 3.00 0.74 0.042 8. BD ( 1) C 5 - N 16 / 28. RY*( 1) C 1 1.27 1.59 0.040 8. BD ( 1) C 5 - N 16 / 73. RY*( 2) C 9 0.95 1.60 0.035 8. BD ( 1) C 5 - N 16 / 94. RY*( 1) C 13 1.22 1.81 0.042 8. BD ( 1) C 5 - N 16 /144. BD*( 1) C 1 - H 4 1.01 1.19 0.031 8. BD ( 1) C 5 - N 16 /145. BD*( 1) C 1 - N 16 0.64 0.96 0.022 8. BD ( 1) C 5 - N 16 /151. BD*( 1) C 9 - H 11 1.06 1.18 0.032 8. BD ( 1) C 5 - N 16 /153. BD*( 1) C 9 - N 16 0.71 0.96 0.023 8. BD ( 1) C 5 - N 16 /154. BD*( 1) C 13 - H 14 0.99 1.17 0.030 8. BD ( 1) C 5 - N 16 /156. BD*( 1) C 13 - N 16 0.56 0.94 0.021 9. BD ( 1) C 9 - H 10 /145. BD*( 1) C 1 - N 16 2.55 0.77 0.040 10. BD ( 1) C 9 - H 11 /149. BD*( 1) C 5 - N 16 2.55 0.77 0.040 11. BD ( 1) C 9 - H 12 /156. BD*( 1) C 13 - N 16 2.64 0.74 0.040 12. BD ( 1) C 9 - N 16 / 29. RY*( 2) C 1 0.81 1.59 0.032 12. BD ( 1) C 9 - N 16 / 51. RY*( 2) C 5 0.81 1.60 0.032 12. BD ( 1) C 9 - N 16 / 95. RY*( 2) C 13 1.13 1.57 0.038 12. BD ( 1) C 9 - N 16 /142. BD*( 1) C 1 - H 2 1.05 1.20 0.032 12. BD ( 1) C 9 - N 16 /145. BD*( 1) C 1 - N 16 0.68 0.97 0.023 12. BD ( 1) C 9 - N 16 /146. BD*( 1) C 5 - H 6 1.05 1.20 0.032 12. BD ( 1) C 9 - N 16 /149. BD*( 1) C 5 - N 16 0.68 0.97 0.023 12. BD ( 1) C 9 - N 16 /156. BD*( 1) C 13 - N 16 0.71 0.94 0.023 12. BD ( 1) C 9 - N 16 /157. BD*( 1) C 13 - C 17 1.59 1.18 0.039 13. BD ( 1) C 13 - H 14 /123. RY*( 2) C 17 1.12 1.45 0.036 13. BD ( 1) C 13 - H 14 /149. BD*( 1) C 5 - N 16 2.63 0.78 0.041 13. BD ( 1) C 13 - H 14 /157. BD*( 1) C 13 - C 17 0.97 0.99 0.028 13. BD ( 1) C 13 - H 14 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 13. BD ( 1) C 13 - H 14 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 13. BD ( 1) C 13 - H 14 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 14. BD ( 1) C 13 - H 15 /123. RY*( 2) C 17 1.12 1.45 0.036 14. BD ( 1) C 13 - H 15 /145. BD*( 1) C 1 - N 16 2.63 0.78 0.041 14. BD ( 1) C 13 - H 15 /157. BD*( 1) C 13 - C 17 0.97 0.99 0.028 14. BD ( 1) C 13 - H 15 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 14. BD ( 1) C 13 - H 15 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 14. BD ( 1) C 13 - H 15 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 15. BD ( 1) C 13 - N 16 / 29. RY*( 2) C 1 0.86 1.60 0.033 15. BD ( 1) C 13 - N 16 / 51. RY*( 2) C 5 0.86 1.60 0.033 15. BD ( 1) C 13 - N 16 / 72. RY*( 1) C 9 1.30 1.60 0.041 15. BD ( 1) C 13 - N 16 /124. RY*( 3) C 17 0.62 1.62 0.028 15. BD ( 1) C 13 - N 16 /143. BD*( 1) C 1 - H 3 0.95 1.19 0.030 15. BD ( 1) C 13 - N 16 /145. BD*( 1) C 1 - N 16 0.53 0.97 0.020 15. BD ( 1) C 13 - N 16 /148. BD*( 1) C 5 - H 8 0.95 1.19 0.030 15. BD ( 1) C 13 - N 16 /149. BD*( 1) C 5 - N 16 0.53 0.97 0.020 15. BD ( 1) C 13 - N 16 /152. BD*( 1) C 9 - H 12 0.97 1.19 0.031 15. BD ( 1) C 13 - N 16 /158. BD*( 1) C 17 - N 18 2.05 1.64 0.052 15. BD ( 1) C 13 - N 16 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 16. BD ( 1) C 13 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 16. BD ( 1) C 13 - C 17 /153. BD*( 1) C 9 - N 16 1.53 0.96 0.034 16. BD ( 1) C 13 - C 17 /154. BD*( 1) C 13 - H 14 0.61 1.16 0.024 16. BD ( 1) C 13 - C 17 /155. BD*( 1) C 13 - H 15 0.61 1.16 0.024 16. BD ( 1) C 13 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 17. BD ( 1) C 17 - N 18 / 96. RY*( 3) C 13 0.54 2.41 0.032 17. BD ( 1) C 17 - N 18 /122. RY*( 1) C 17 1.17 1.74 0.040 17. BD ( 1) C 17 - N 18 /157. BD*( 1) C 13 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /154. BD*( 1) C 13 - H 14 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /155. BD*( 1) C 13 - H 15 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 / 97. RY*( 4) C 13 0.50 1.70 0.026 19. BD ( 3) C 17 - N 18 /154. BD*( 1) C 13 - H 14 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /155. BD*( 1) C 13 - H 15 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /156. BD*( 1) C 13 - N 16 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 0.62 10.81 0.073 21. CR ( 1) C 5 / 64. RY*( 1) H 7 0.53 10.76 0.068 21. CR ( 1) C 5 / 68. RY*( 1) H 8 0.54 10.76 0.068 22. CR ( 1) C 9 / 82. RY*( 1) H 10 0.54 10.77 0.068 22. CR ( 1) C 9 / 86. RY*( 1) H 11 0.54 10.77 0.068 22. CR ( 1) C 9 / 90. RY*( 1) H 12 0.55 10.76 0.069 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 /120. RY*( 9) N 16 0.74 11.12 0.081 23. CR ( 1) C 13 /122. RY*( 1) C 17 1.23 10.86 0.104 23. CR ( 1) C 13 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 24. CR ( 1) N 16 / 30. RY*( 3) C 1 0.78 15.39 0.098 24. CR ( 1) N 16 / 52. RY*( 3) C 5 0.78 15.39 0.098 24. CR ( 1) N 16 / 74. RY*( 3) C 9 0.76 15.43 0.097 25. CR ( 1) C 17 / 95. RY*( 2) C 13 1.10 10.92 0.098 25. CR ( 1) C 17 /132. RY*( 1) N 18 0.91 11.82 0.093 25. CR ( 1) C 17 /133. RY*( 2) N 18 0.85 11.40 0.088 25. CR ( 1) C 17 /158. BD*( 1) C 17 - N 18 0.74 10.99 0.081 26. CR ( 1) N 18 /122. RY*( 1) C 17 6.68 14.77 0.282 26. CR ( 1) N 18 /157. BD*( 1) C 13 - C 17 4.76 14.50 0.236 27. LP ( 1) N 18 /122. RY*( 1) C 17 16.70 1.20 0.127 27. LP ( 1) N 18 /126. RY*( 5) C 17 0.81 4.49 0.054 27. LP ( 1) N 18 /157. BD*( 1) C 13 - C 17 12.71 0.94 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11N2) 1. BD ( 1) C 1 - H 2 1.98996 -0.72020 153(v) 2. BD ( 1) C 1 - H 3 1.98974 -0.72133 156(v) 3. BD ( 1) C 1 - H 4 1.99102 -0.72199 149(v) 4. BD ( 1) C 1 - N 16 1.98448 -0.92016 50(v),94(v),150(v),147(v) 155(v),73(v),153(g),149(g) 156(g) 5. BD ( 1) C 5 - H 6 1.98996 -0.72019 153(v) 6. BD ( 1) C 5 - H 7 1.99102 -0.72199 145(v) 7. BD ( 1) C 5 - H 8 1.98974 -0.72132 156(v) 8. BD ( 1) C 5 - N 16 1.98448 -0.92016 28(v),94(v),151(v),144(v) 154(v),73(v),153(g),145(g) 156(g) 9. BD ( 1) C 9 - H 10 1.99103 -0.72678 145(v) 10. BD ( 1) C 9 - H 11 1.99104 -0.72678 149(v) 11. BD ( 1) C 9 - H 12 1.98974 -0.72524 156(v) 12. BD ( 1) C 9 - N 16 1.98350 -0.92283 157(v),95(v),142(v),146(v) 29(v),51(v),156(g),145(g) 149(g) 13. BD ( 1) C 13 - H 14 1.97040 -0.74004 159(v),158(v),149(v),123(v) 160(v),157(g) 14. BD ( 1) C 13 - H 15 1.97039 -0.74004 159(v),158(v),145(v),123(v) 160(v),157(g) 15. BD ( 1) C 13 - N 16 1.97746 -0.92405 160(v),158(v),72(v),152(v) 148(v),143(v),51(v),29(v) 124(v),145(g),149(g) 16. BD ( 1) C 13 - C 17 1.98886 -0.91559 158(g),132(v),153(v),154(g) 155(g) 17. BD ( 1) C 17 - N 18 1.99595 -1.21722 157(g),122(g),96(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50923 155(v),154(v) 19. BD ( 3) C 17 - N 18 1.96826 -0.50997 156(v),154(v),155(v),97(v) 20. CR ( 1) C 1 1.99945 -10.30161 38(v),42(v),46(v) 21. CR ( 1) C 5 1.99945 -10.30160 60(v),68(v),64(v) 22. CR ( 1) C 9 1.99946 -10.30706 90(v),82(v),86(v) 23. CR ( 1) C 13 1.99915 -10.34252 158(v),122(v),120(v),104(v) 108(v) 24. CR ( 1) N 16 1.99950 -14.50022 30(v),52(v),74(v) 25. CR ( 1) C 17 1.99940 -10.27374 95(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25138 122(v),157(v) 27. LP ( 1) N 18 1.96783 -0.68178 122(v),157(v),126(v) 28. RY*( 1) C 1 0.00309 0.66731 29. RY*( 2) C 1 0.00283 0.67209 30. RY*( 3) C 1 0.00149 0.89019 31. RY*( 4) C 1 0.00029 0.83113 32. RY*( 5) C 1 0.00002 2.20303 33. RY*( 6) C 1 0.00002 1.83046 34. RY*( 7) C 1 0.00002 2.11213 35. RY*( 8) C 1 0.00001 1.97586 36. RY*( 9) C 1 0.00002 2.07534 37. RY*( 10) C 1 0.00000 3.83430 38. RY*( 1) H 2 0.00062 0.50555 39. RY*( 2) H 2 0.00006 2.18101 40. RY*( 3) H 2 0.00005 2.16972 41. RY*( 4) H 2 0.00001 2.75531 42. RY*( 1) H 3 0.00048 0.46259 43. RY*( 2) H 3 0.00005 2.16563 44. RY*( 3) H 3 0.00005 2.14716 45. RY*( 4) H 3 0.00000 2.76644 46. RY*( 1) H 4 0.00050 0.46297 47. RY*( 2) H 4 0.00006 2.16407 48. RY*( 3) H 4 0.00005 2.14669 49. RY*( 4) H 4 0.00000 2.76592 50. RY*( 1) C 5 0.00309 0.66733 51. RY*( 2) C 5 0.00283 0.67217 52. RY*( 3) C 5 0.00149 0.89022 53. RY*( 4) C 5 0.00029 0.83107 54. RY*( 5) C 5 0.00002 2.20306 55. RY*( 6) C 5 0.00002 1.83039 56. RY*( 7) C 5 0.00002 2.11201 57. RY*( 8) C 5 0.00001 1.97594 58. RY*( 9) C 5 0.00002 2.07548 59. RY*( 10) C 5 0.00000 3.83431 60. RY*( 1) H 6 0.00062 0.50564 61. RY*( 2) H 6 0.00006 2.18107 62. RY*( 3) H 6 0.00005 2.16977 63. RY*( 4) H 6 0.00001 2.75524 64. RY*( 1) H 7 0.00050 0.46296 65. RY*( 2) H 7 0.00006 2.16410 66. RY*( 3) H 7 0.00005 2.14669 67. RY*( 4) H 7 0.00000 2.76593 68. RY*( 1) H 8 0.00048 0.46258 69. RY*( 2) H 8 0.00005 2.16564 70. RY*( 3) H 8 0.00005 2.14717 71. RY*( 4) H 8 0.00000 2.76645 72. RY*( 1) C 9 0.00310 0.67170 73. RY*( 2) C 9 0.00304 0.67752 74. RY*( 3) C 9 0.00137 0.93121 75. RY*( 4) C 9 0.00027 0.82954 76. RY*( 5) C 9 0.00002 2.11999 77. RY*( 6) C 9 0.00001 1.80887 78. RY*( 7) C 9 0.00001 2.19237 79. RY*( 8) C 9 0.00002 1.86330 80. RY*( 9) C 9 0.00001 2.13781 81. RY*( 10) C 9 0.00000 3.86302 82. RY*( 1) H 10 0.00051 0.46160 83. RY*( 2) H 10 0.00005 2.15114 84. RY*( 3) H 10 0.00005 2.15463 85. RY*( 4) H 10 0.00000 2.75744 86. RY*( 1) H 11 0.00051 0.46158 87. RY*( 2) H 11 0.00005 2.15114 88. RY*( 3) H 11 0.00005 2.15461 89. RY*( 4) H 11 0.00000 2.75745 90. RY*( 1) H 12 0.00046 0.45753 91. RY*( 2) H 12 0.00005 2.15427 92. RY*( 3) H 12 0.00006 2.15932 93. RY*( 4) H 12 0.00000 2.76453 94. RY*( 1) C 13 0.00384 0.88547 95. RY*( 2) C 13 0.00324 0.64926 96. RY*( 3) C 13 0.00182 1.19150 97. RY*( 4) C 13 0.00064 1.18543 98. RY*( 5) C 13 0.00038 1.94391 99. RY*( 6) C 13 0.00037 1.33386 100. RY*( 7) C 13 0.00004 1.99934 101. RY*( 8) C 13 0.00003 4.09554 102. RY*( 9) C 13 0.00001 1.97683 103. RY*( 10) C 13 0.00001 1.99185 104. RY*( 1) H 14 0.00094 0.47824 105. RY*( 2) H 14 0.00005 2.15872 106. RY*( 3) H 14 0.00005 2.19136 107. RY*( 4) H 14 0.00001 2.74342 108. RY*( 1) H 15 0.00094 0.47826 109. RY*( 2) H 15 0.00005 2.15862 110. RY*( 3) H 15 0.00005 2.19135 111. RY*( 4) H 15 0.00001 2.74344 112. RY*( 1) N 16 0.00075 1.51282 113. RY*( 2) N 16 0.00075 1.57154 114. RY*( 3) N 16 0.00068 1.72119 115. RY*( 4) N 16 0.00065 1.94748 116. RY*( 5) N 16 0.00061 1.72959 117. RY*( 6) N 16 0.00057 2.03369 118. RY*( 7) N 16 0.00040 1.26443 119. RY*( 8) N 16 0.00022 1.12498 120. RY*( 9) N 16 0.00020 0.77799 121. RY*( 10) N 16 0.00001 3.81912 122. RY*( 1) C 17 0.01851 0.52137 123. RY*( 2) C 17 0.00266 0.70714 124. RY*( 3) C 17 0.00211 0.69740 125. RY*( 4) C 17 0.00086 0.93518 126. RY*( 5) C 17 0.00009 3.80473 127. RY*( 6) C 17 0.00003 1.71968 128. RY*( 7) C 17 0.00002 2.41697 129. RY*( 8) C 17 0.00001 2.26284 130. RY*( 9) C 17 0.00001 1.86839 131. RY*( 10) C 17 0.00000 1.71785 132. RY*( 1) N 18 0.00222 1.54134 133. RY*( 2) N 18 0.00016 1.12169 134. RY*( 3) N 18 0.00002 0.98347 135. RY*( 4) N 18 0.00000 3.81565 136. RY*( 5) N 18 0.00001 0.64921 137. RY*( 6) N 18 0.00000 1.82060 138. RY*( 7) N 18 0.00000 1.69332 139. RY*( 8) N 18 0.00000 1.61325 140. RY*( 9) N 18 0.00000 1.68606 141. RY*( 10) N 18 0.00000 1.64795 142. BD*( 1) C 1 - H 2 0.00556 0.27696 143. BD*( 1) C 1 - H 3 0.00412 0.26946 144. BD*( 1) C 1 - H 4 0.00444 0.26687 145. BD*( 1) C 1 - N 16 0.01787 0.04445 146. BD*( 1) C 5 - H 6 0.00556 0.27696 147. BD*( 1) C 5 - H 7 0.00444 0.26688 148. BD*( 1) C 5 - H 8 0.00412 0.26947 149. BD*( 1) C 5 - N 16 0.01787 0.04445 150. BD*( 1) C 9 - H 10 0.00470 0.26290 151. BD*( 1) C 9 - H 11 0.00470 0.26291 152. BD*( 1) C 9 - H 12 0.00406 0.26672 153. BD*( 1) C 9 - N 16 0.01630 0.04344 154. BD*( 1) C 13 - H 14 0.01269 0.24913 155. BD*( 1) C 13 - H 15 0.01269 0.24912 156. BD*( 1) C 13 - N 16 0.04334 0.01916 157. BD*( 1) C 13 - C 17 0.02336 0.25335 158. BD*( 1) C 17 - N 18 0.00989 0.71765 159. BD*( 2) C 17 - N 18 0.02868 -0.07052 160. BD*( 3) C 17 - N 18 0.01520 -0.07048 ------------------------------- Total Lewis 53.68732 ( 99.4210%) Valence non-Lewis 0.23957 ( 0.4437%) Rydberg non-Lewis 0.07310 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1|1|UNPC-CHWS-LAP64|SP|RB3LYP|6-31G(d,p)|C5H11N2(1+)|MS408|06-Dec-2012 |0||# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||N(CH3)3(CH2C N)+ optimisation||1,1|C,0,0.58634827,-0.88695974,1.2374314|H,0,-0.3628 3408,-1.42205894,1.23502103|H,0,1.41682969,-1.59211909,1.21443153|H,0, 0.65963008,-0.25050129,2.11982573|C,0,0.58543142,-0.88680076,-1.237479 86|H,0,-0.36384727,-1.42173168,-1.23452478|H,0,0.65826624,-0.25025556, -2.1198483|H,0,1.41580124,-1.59211109,-1.21508204|C,0,1.97484615,0.739 16534,-0.00043205|H,0,2.02658143,1.36008663,-0.89527819|H,0,2.02730476 ,1.35985596,0.89453111|H,0,2.79154117,0.01770881,-0.00085572|C,0,-0.46 837312,1.00196223,0.00043818|H,0,-0.35410369,1.6283321,0.88950987|H,0, -0.35413329,1.62902855,-0.88814586|N,0,0.66687171,-0.01852586,-0.00000 205|C,0,-1.77679502,0.35438871,0.00017492|N,0,-2.80541207,-0.18101258, -0.00005223||Version=EM64W-G09RevC.01|State=1-A|HF=-306.3937706|RMSD=3 .143e-009|Dipole=2.2323512,0.3980565,0.000164|Quadrupole=-3.3496011,2. 0269692,1.322632,-1.378739,-0.0004147,0.0001788|PG=C01 [X(C5H11N2)]||@ MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 1 minutes 32.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 01:25:10 2012.