Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69525/Gau-26878.inp -scrdir=/home/scan-user-1/run/69525/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 26879. 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. 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 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: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3654806.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=1/1,7; 99/5=1,9=1/99; ---- N_MO ---- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 3.42099 -2.87882 1.23254 H 4.51092 -2.88454 1.22373 H 3.0527 -1.85295 1.22242 H 3.05174 -3.39969 2.11594 C 1.40874 -3.59007 0.00001 H 1.05664 -2.55853 0.00019 H 1.05598 -4.10553 -0.89325 H 1.05599 -4.10584 0.89309 C 3.42137 -5.01342 -0.00018 H 3.0529 -5.51813 -0.89326 H 4.51127 -5.00204 -0.00015 H 3.05286 -5.51837 0.89275 C 3.42098 -2.87851 -1.23236 H 3.0527 -1.85264 -1.22198 H 4.51091 -2.88425 -1.22358 H 3.0517 -3.39914 -2.1159 N 2.91816 -3.59034 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.420986 -2.878823 1.232537 2 1 0 4.510924 -2.884537 1.223733 3 1 0 3.052696 -1.852953 1.222420 4 1 0 3.051742 -3.399687 2.115945 5 6 0 1.408736 -3.590066 0.000006 6 1 0 1.056643 -2.558529 0.000187 7 1 0 1.055981 -4.105528 -0.893250 8 1 0 1.055988 -4.105837 0.893087 9 6 0 3.421368 -5.013420 -0.000179 10 1 0 3.052901 -5.518129 -0.893264 11 1 0 4.511270 -5.002036 -0.000154 12 1 0 3.052863 -5.518367 0.892755 13 6 0 3.420976 -2.878515 -1.232364 14 1 0 3.052705 -1.852640 -1.221976 15 1 0 4.510914 -2.884250 -1.223583 16 1 0 3.051705 -3.399142 -2.115899 17 7 0 2.918164 -3.590336 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089988 0.000000 3 H 1.090023 1.786225 0.000000 4 H 1.089976 1.786235 1.786273 0.000000 5 C 2.464579 3.408643 2.685975 2.685686 0.000000 6 H 2.685404 3.679049 2.444569 3.027276 1.089972 7 H 3.408377 4.231911 3.679270 3.679202 1.089975 8 H 2.685890 3.679332 3.028331 2.444803 1.089975 9 C 2.464974 2.686491 3.408698 2.686771 2.465081 10 H 3.408879 3.680124 4.231978 3.680100 2.686752 11 H 2.686314 2.445752 3.679518 3.029129 3.408721 12 H 2.686663 3.028622 3.680210 2.446426 2.686727 13 C 2.464902 2.687087 2.685773 3.408684 2.464579 14 H 2.685762 3.028647 2.444396 3.679004 2.685986 15 H 2.687098 2.447315 3.028680 3.680666 3.408644 16 H 3.408684 3.680663 3.679005 4.231844 2.685675 17 N 1.509381 2.128981 2.128594 2.128712 1.509428 6 7 8 9 10 6 H 0.000000 7 H 1.786459 0.000000 8 H 1.786458 1.786338 0.000000 9 C 3.408580 2.686429 2.686383 0.000000 10 H 3.680018 2.446045 3.028743 1.089999 0.000000 11 H 4.231451 3.679725 3.679678 1.089962 1.786291 12 H 3.679975 3.028774 2.445967 1.089999 1.786019 13 C 2.685450 2.685845 3.408377 2.464975 2.686640 14 H 2.444632 3.028279 3.679302 3.408699 3.680198 15 H 3.679089 3.679294 4.231912 2.686484 3.028569 16 H 3.027329 2.444743 3.679171 2.686786 2.446415 17 N 2.128353 2.128625 2.128625 1.509431 2.128957 11 12 13 14 15 11 H 0.000000 12 H 1.786292 0.000000 13 C 2.686341 3.408880 0.000000 14 H 3.679532 4.231979 1.090023 0.000000 15 H 2.445771 3.680132 1.089988 1.786224 0.000000 16 H 3.029188 3.680098 1.089976 1.786272 1.786235 17 N 2.128588 2.128958 1.509381 2.128594 2.128982 16 17 16 H 0.000000 17 N 2.128712 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.457040 1.233563 -0.740003 2 1 0 -0.029570 1.222777 -1.742614 3 1 0 -1.545505 1.226907 -0.797879 4 1 0 -0.117054 2.116212 -0.198349 5 6 0 -0.584820 0.002729 1.391398 6 1 0 -1.672201 0.006357 1.316388 7 1 0 -0.249133 -0.891292 1.916837 8 1 0 -0.243108 0.895036 1.915865 9 6 0 1.507057 -0.004967 0.087321 10 1 0 1.826744 -0.898758 0.623078 11 1 0 1.918778 -0.006877 -0.921887 12 1 0 1.832686 0.887251 0.622122 13 6 0 -0.465245 -1.231325 -0.738618 14 1 0 -1.553641 -1.217475 -0.796526 15 1 0 -0.037700 -1.224525 -1.741231 16 1 0 -0.131163 -2.115608 -0.195958 17 7 0 0.000165 -0.000001 -0.000061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6184388 4.6179282 4.6170849 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 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. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.1029773658 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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) 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) 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. Keep R1 ints in memory in canonical form, NReq=43613823. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181276621 A.U. after 12 cycles Convg = 0.3944D-08 -V/T = 2.0102 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64878 -10.41430 -10.41430 -10.41430 -10.41428 Alpha occ. eigenvalues -- -1.19647 -0.92563 -0.92561 -0.92558 -0.80750 Alpha occ. eigenvalues -- -0.69903 -0.69900 -0.69896 -0.62253 -0.62252 Alpha occ. eigenvalues -- -0.58042 -0.58040 -0.58038 -0.57940 -0.57937 Alpha occ. eigenvalues -- -0.57933 Alpha virt. eigenvalues -- -0.13302 -0.06859 -0.06663 -0.06658 -0.06656 Alpha virt. eigenvalues -- -0.02629 -0.02628 -0.02626 -0.01158 -0.01152 Alpha virt. eigenvalues -- -0.00425 -0.00424 -0.00423 0.03890 0.03894 Alpha virt. eigenvalues -- 0.03895 0.29160 0.29163 0.29167 0.29672 Alpha virt. eigenvalues -- 0.29675 0.37133 0.44837 0.44842 0.44845 Alpha virt. eigenvalues -- 0.54827 0.54830 0.54836 0.62474 0.62475 Alpha virt. eigenvalues -- 0.62488 0.67849 0.67855 0.67859 0.67983 Alpha virt. eigenvalues -- 0.73006 0.73120 0.73122 0.73123 0.73832 Alpha virt. eigenvalues -- 0.73836 0.77926 0.77928 0.77934 1.03586 Alpha virt. eigenvalues -- 1.03588 1.27484 1.27501 1.27527 1.30283 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58828 1.61881 1.61884 Alpha virt. eigenvalues -- 1.61888 1.63905 1.63918 1.69271 1.69285 Alpha virt. eigenvalues -- 1.69300 1.82224 1.82236 1.82238 1.83663 Alpha virt. eigenvalues -- 1.86868 1.86877 1.86889 1.90600 1.91334 Alpha virt. eigenvalues -- 1.91336 1.91348 1.92372 1.92385 2.10497 Alpha virt. eigenvalues -- 2.10508 2.10511 2.21828 2.21845 2.21846 Alpha virt. eigenvalues -- 2.40748 2.40752 2.44146 2.44151 2.44159 Alpha virt. eigenvalues -- 2.47251 2.47837 2.47867 2.47869 2.66436 Alpha virt. eigenvalues -- 2.66441 2.66448 2.71294 2.71306 2.75302 Alpha virt. eigenvalues -- 2.75304 2.75322 2.96036 3.03802 3.03803 Alpha virt. eigenvalues -- 3.03818 3.20551 3.20553 3.20557 3.23353 Alpha virt. eigenvalues -- 3.23363 3.23366 3.32476 3.32485 3.96327 Alpha virt. eigenvalues -- 4.31136 4.33171 4.33181 4.33186 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64878 -10.41430 -10.41430 -10.41430 -10.41428 1 1 C 1S 0.00000 -0.17139 -0.37008 0.70649 0.56617 2 2S -0.00003 -0.00880 -0.01881 0.03578 0.02789 3 2PX 0.00008 0.00003 -0.00022 0.00016 0.00013 4 2PY -0.00022 0.00010 0.00022 -0.00058 -0.00034 5 2PZ 0.00013 -0.00020 -0.00020 0.00026 0.00023 6 3S -0.00017 0.00348 0.00672 -0.01234 -0.00679 7 3PX -0.00002 -0.00070 0.00142 -0.00003 0.00008 8 3PY 0.00005 -0.00005 -0.00003 0.00162 -0.00024 9 3PZ -0.00003 0.00141 0.00073 -0.00004 -0.00013 10 4XX 0.00004 0.00142 0.00331 -0.00618 -0.00518 11 4YY 0.00018 0.00146 0.00321 -0.00636 -0.00517 12 4ZZ 0.00007 0.00158 0.00325 -0.00619 -0.00520 13 4XY -0.00007 0.00003 -0.00009 0.00003 0.00000 14 4XZ 0.00004 -0.00002 0.00005 -0.00002 0.00000 15 4YZ -0.00012 -0.00008 -0.00006 0.00004 0.00001 16 2 H 1S -0.00002 0.00012 -0.00004 0.00006 -0.00017 17 2S -0.00004 0.00030 -0.00106 0.00208 0.00115 18 3PX -0.00001 -0.00001 -0.00012 0.00004 0.00003 19 3PY 0.00004 0.00001 -0.00001 -0.00009 0.00001 20 3PZ -0.00004 0.00004 0.00002 -0.00011 -0.00007 21 3 H 1S -0.00002 -0.00012 0.00011 0.00006 -0.00014 22 2S -0.00004 -0.00092 -0.00032 0.00207 0.00127 23 3PX -0.00003 0.00003 0.00008 -0.00012 -0.00008 24 3PY 0.00004 -0.00001 0.00000 -0.00009 0.00001 25 3PZ -0.00002 -0.00009 -0.00004 -0.00001 0.00001 26 4 H 1S -0.00002 -0.00010 -0.00014 -0.00008 -0.00013 27 2S -0.00004 -0.00082 -0.00156 0.00138 0.00136 28 3PX -0.00001 0.00005 -0.00009 0.00006 0.00002 29 3PY 0.00005 0.00000 -0.00001 0.00007 0.00006 30 3PZ -0.00001 -0.00009 -0.00004 0.00010 0.00004 31 5 C 1S 0.00000 0.92361 0.10097 -0.00404 0.35035 32 2S -0.00003 0.04664 0.00505 -0.00020 0.01696 33 2PX 0.00010 0.00034 -0.00011 0.00000 0.00010 34 2PY 0.00000 0.00000 0.00000 -0.00015 0.00000 35 2PZ -0.00025 -0.00077 -0.00014 0.00000 -0.00021 36 3S -0.00017 -0.01563 -0.00150 0.00006 -0.00302 37 3PX -0.00003 -0.00072 0.00141 -0.00001 0.00011 38 3PY 0.00000 0.00001 0.00002 0.00158 0.00000 39 3PZ 0.00006 0.00140 0.00069 -0.00001 -0.00057 40 4XX 0.00005 -0.00817 -0.00079 0.00003 -0.00329 41 4YY 0.00001 -0.00813 -0.00094 0.00004 -0.00329 42 4ZZ 0.00023 -0.00828 -0.00099 0.00004 -0.00325 43 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 44 4XZ -0.00011 0.00008 -0.00007 0.00000 -0.00001 45 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00000 46 6 H 1S -0.00002 -0.00002 0.00015 0.00000 -0.00016 47 2S -0.00004 0.00231 0.00106 -0.00002 0.00064 48 3PX -0.00003 -0.00016 -0.00001 0.00000 -0.00004 49 3PY 0.00000 0.00000 0.00000 -0.00010 0.00000 50 3PZ 0.00004 -0.00009 -0.00003 0.00000 0.00003 51 7 H 1S -0.00002 0.00000 -0.00009 0.00014 -0.00015 52 2S -0.00004 0.00241 -0.00015 0.00071 0.00073 53 3PX -0.00001 0.00010 -0.00007 -0.00003 0.00000 54 3PY -0.00001 -0.00015 -0.00006 -0.00003 -0.00002 55 3PZ 0.00005 0.00001 -0.00001 -0.00004 0.00004 56 8 H 1S -0.00002 0.00000 -0.00009 -0.00014 -0.00015 57 2S -0.00004 0.00240 -0.00017 -0.00072 0.00073 58 3PX -0.00001 0.00010 -0.00007 0.00003 0.00000 59 3PY 0.00001 0.00015 0.00006 -0.00003 0.00002 60 3PZ 0.00005 0.00001 -0.00001 0.00004 0.00004 61 9 C 1S 0.00000 -0.27118 0.82832 -0.01324 0.47559 62 2S -0.00003 -0.01385 0.04187 -0.00067 0.02330 63 2PX -0.00027 0.00027 -0.00075 0.00001 -0.00035 64 2PY 0.00000 0.00000 0.00000 -0.00015 0.00000 65 2PZ -0.00002 -0.00012 -0.00010 0.00000 0.00001 66 3S -0.00017 0.00521 -0.01418 0.00022 -0.00521 67 3PX 0.00007 -0.00079 0.00143 -0.00001 -0.00031 68 3PY 0.00000 0.00001 0.00002 0.00157 0.00001 69 3PZ 0.00000 0.00138 0.00071 -0.00001 -0.00030 70 4XX 0.00027 0.00243 -0.00745 0.00012 -0.00438 71 4YY 0.00001 0.00231 -0.00730 0.00012 -0.00438 72 4ZZ 0.00001 0.00237 -0.00727 0.00012 -0.00439 73 4XY 0.00000 0.00000 0.00000 -0.00012 0.00000 74 4XZ 0.00002 -0.00011 -0.00006 0.00000 0.00002 75 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 76 10 H 1S -0.00002 -0.00010 -0.00003 0.00014 -0.00013 77 2S -0.00004 -0.00111 0.00199 0.00068 0.00110 78 3PX 0.00005 0.00004 -0.00002 -0.00002 0.00003 79 3PY -0.00001 0.00001 -0.00016 -0.00002 -0.00004 80 3PZ 0.00001 -0.00010 0.00005 -0.00005 0.00004 81 11 H 1S -0.00002 0.00012 0.00007 0.00000 -0.00018 82 2S -0.00004 0.00000 0.00247 -0.00004 0.00088 83 3PX 0.00005 -0.00001 -0.00003 0.00000 0.00004 84 3PY 0.00000 0.00000 0.00000 -0.00010 0.00000 85 3PZ -0.00001 0.00006 -0.00016 0.00000 -0.00005 86 12 H 1S -0.00002 -0.00010 -0.00003 -0.00014 -0.00014 87 2S -0.00004 -0.00111 0.00197 -0.00074 0.00110 88 3PX 0.00005 0.00004 -0.00002 0.00002 0.00003 89 3PY 0.00001 -0.00001 0.00016 -0.00003 0.00004 90 3PZ 0.00001 -0.00010 0.00005 0.00005 0.00004 91 13 C 1S 0.00000 -0.17374 -0.39103 -0.69775 0.56221 92 2S -0.00003 -0.00892 -0.01987 -0.03533 0.02768 93 2PX 0.00008 0.00003 -0.00023 -0.00016 0.00013 94 2PY 0.00022 -0.00011 -0.00024 -0.00058 0.00034 95 2PZ 0.00013 -0.00020 -0.00021 -0.00025 0.00023 96 3S -0.00017 0.00352 0.00709 0.01216 -0.00672 97 3PX -0.00002 -0.00070 0.00142 0.00000 0.00008 98 3PY -0.00005 0.00006 0.00007 0.00161 0.00025 99 3PZ -0.00003 0.00141 0.00073 0.00001 -0.00013 100 4XX 0.00004 0.00144 0.00350 0.00610 -0.00515 101 4YY 0.00018 0.00148 0.00339 0.00629 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0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64198 127 3PX 0.00000 0.18056 128 3PY 0.00000 0.00000 0.18053 129 3PZ 0.00000 0.00000 0.00000 0.18060 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00162 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00015 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00013 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00151 132 4ZZ -0.00010 0.00147 133 4XY 0.00000 0.00000 0.00104 134 4XZ 0.00000 0.00000 0.00000 0.00109 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00124 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69483 3 2PX 0.74707 4 2PY 0.62766 5 2PZ 0.71637 6 3S 0.60766 7 3PX 0.32853 8 3PY 0.18917 9 3PZ 0.29265 10 4XX -0.00689 11 4YY -0.00551 12 4ZZ -0.00844 13 4XY 0.00515 14 4XZ 0.00489 15 4YZ 0.01040 16 2 H 1S 0.52583 17 2S 0.28065 18 3PX 0.00291 19 3PY 0.00166 20 3PZ 0.00730 21 3 H 1S 0.52584 22 2S 0.28071 23 3PX 0.00809 24 3PY 0.00166 25 3PZ 0.00211 26 4 H 1S 0.52585 27 2S 0.28066 28 3PX 0.00263 29 3PY 0.00611 30 3PZ 0.00313 31 5 C 1S 1.99207 32 2S 0.69484 33 2PX 0.73497 34 2PY 0.76615 35 2PZ 0.58994 36 3S 0.60775 37 3PX 0.31431 38 3PY 0.35080 39 3PZ 0.14519 40 4XX -0.00676 41 4YY -0.00847 42 4ZZ -0.00444 43 4XY 0.00326 44 4XZ 0.00736 45 4YZ 0.00865 46 6 H 1S 0.52586 47 2S 0.28067 48 3PX 0.00813 49 3PY 0.00229 50 3PZ 0.00144 51 7 H 1S 0.52585 52 2S 0.28065 53 3PX 0.00253 54 3PY 0.00601 55 3PZ 0.00333 56 8 H 1S 0.52585 57 2S 0.28065 58 3PX 0.00254 59 3PY 0.00600 60 3PZ 0.00333 61 9 C 1S 1.99207 62 2S 0.69481 63 2PX 0.55950 64 2PY 0.76614 65 2PZ 0.76546 66 3S 0.60769 67 3PX 0.10968 68 3PY 0.35078 69 3PZ 0.34998 70 4XX -0.00094 71 4YY -0.00849 72 4ZZ -0.00898 73 4XY 0.00503 74 4XZ 0.00609 75 4YZ 0.00688 76 10 H 1S 0.52582 77 2S 0.28065 78 3PX 0.00220 79 3PY 0.00601 80 3PZ 0.00366 81 11 H 1S 0.52585 82 2S 0.28064 83 3PX 0.00262 84 3PY 0.00229 85 3PZ 0.00696 86 12 H 1S 0.52582 87 2S 0.28065 88 3PX 0.00222 89 3PY 0.00599 90 3PZ 0.00365 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.74639 94 2PY 0.62817 95 2PZ 0.71655 96 3S 0.60766 97 3PX 0.32773 98 3PY 0.18976 99 3PZ 0.29287 100 4XX -0.00688 101 4YY -0.00553 102 4ZZ -0.00844 103 4XY 0.00517 104 4XZ 0.00490 105 4YZ 0.01038 106 14 H 1S 0.52584 107 2S 0.28070 108 3PX 0.00809 109 3PY 0.00166 110 3PZ 0.00212 111 15 H 1S 0.52583 112 2S 0.28065 113 3PX 0.00290 114 3PY 0.00166 115 3PZ 0.00730 116 16 H 1S 0.52585 117 2S 0.28066 118 3PX 0.00260 119 3PY 0.00613 120 3PZ 0.00313 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82470 124 2PY 0.82472 125 2PZ 0.82475 126 3S 0.88666 127 3PX 0.41426 128 3PY 0.41421 129 3PZ 0.41427 130 4XX -0.00211 131 4YY -0.00284 132 4ZZ -0.00310 133 4XY 0.00921 134 4XZ 0.00973 135 4YZ 0.01118 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928558 0.390148 0.390150 0.390157 -0.045937 -0.002992 2 H 0.390148 0.499849 -0.023045 -0.023043 0.003864 0.000011 3 H 0.390150 -0.023045 0.499932 -0.023038 -0.002999 0.003161 4 H 0.390157 -0.023043 -0.023038 0.499879 -0.002996 -0.000391 5 C -0.045937 0.003864 -0.002999 -0.002996 4.928588 0.390162 6 H -0.002992 0.000011 0.003161 -0.000391 0.390162 0.499913 7 H 0.003866 -0.000193 0.000011 0.000011 0.390157 -0.023031 8 H -0.002996 0.000011 -0.000390 0.003161 0.390158 -0.023031 9 C -0.045910 -0.002988 0.003864 -0.002985 -0.045888 0.003865 10 H 0.003861 0.000011 -0.000192 0.000010 -0.002986 0.000010 11 H -0.002990 0.003157 0.000010 -0.000389 0.003863 -0.000193 12 H -0.002986 -0.000389 0.000011 0.003151 -0.002987 0.000010 13 C -0.045921 -0.002979 -0.002999 0.003864 -0.045937 -0.002992 14 H -0.002999 -0.000389 0.003164 0.000011 -0.002999 0.003161 15 H -0.002979 0.003146 -0.000389 0.000010 0.003864 0.000011 16 H 0.003864 0.000010 0.000011 -0.000193 -0.002996 -0.000391 17 N 0.240721 -0.028829 -0.028854 -0.028844 0.240678 -0.028889 7 8 9 10 11 12 1 C 0.003866 -0.002996 -0.045910 0.003861 -0.002990 -0.002986 2 H -0.000193 0.000011 -0.002988 0.000011 0.003157 -0.000389 3 H 0.000011 -0.000390 0.003864 -0.000192 0.000010 0.000011 4 H 0.000011 0.003161 -0.002985 0.000010 -0.000389 0.003151 5 C 0.390157 0.390158 -0.045888 -0.002986 0.003863 -0.002987 6 H -0.023031 -0.023031 0.003865 0.000010 -0.000193 0.000010 7 H 0.499840 -0.023024 -0.002987 0.003154 0.000010 -0.000389 8 H -0.023024 0.499841 -0.002987 -0.000389 0.000010 0.003155 9 C -0.002987 -0.002987 4.928591 0.390143 0.390159 0.390143 10 H 0.003154 -0.000389 0.390143 0.499854 -0.023028 -0.023067 11 H 0.000010 0.000010 0.390159 -0.023028 0.499837 -0.023028 12 H -0.000389 0.003155 0.390143 -0.023067 -0.023028 0.499854 13 C -0.002996 0.003866 -0.045909 -0.002986 -0.002991 0.003861 14 H -0.000390 0.000011 0.003864 0.000011 0.000010 -0.000192 15 H 0.000011 -0.000193 -0.002988 -0.000389 0.003157 0.000011 16 H 0.003161 0.000011 -0.002985 0.003151 -0.000389 0.000010 17 N -0.028850 -0.028851 0.240713 -0.028829 -0.028851 -0.028829 13 14 15 16 17 1 C -0.045921 -0.002999 -0.002979 0.003864 0.240721 2 H -0.002979 -0.000389 0.003146 0.000010 -0.028829 3 H -0.002999 0.003164 -0.000389 0.000011 -0.028854 4 H 0.003864 0.000011 0.000010 -0.000193 -0.028844 5 C -0.045937 -0.002999 0.003864 -0.002996 0.240678 6 H -0.002992 0.003161 0.000011 -0.000391 -0.028889 7 H -0.002996 -0.000390 0.000011 0.003161 -0.028850 8 H 0.003866 0.000011 -0.000193 0.000011 -0.028851 9 C -0.045909 0.003864 -0.002988 -0.002985 0.240713 10 H -0.002986 0.000011 -0.000389 0.003151 -0.028829 11 H -0.002991 0.000010 0.003157 -0.000389 -0.028851 12 H 0.003861 -0.000192 0.000011 0.000010 -0.028829 13 C 4.928564 0.390150 0.390148 0.390157 0.240722 14 H 0.390150 0.499930 -0.023044 -0.023037 -0.028855 15 H 0.390148 -0.023044 0.499847 -0.023043 -0.028829 16 H 0.390157 -0.023037 -0.023043 0.499879 -0.028844 17 N 0.240722 -0.028855 -0.028829 -0.028844 6.780331 Mulliken atomic charges: 1 1 C -0.195615 2 H 0.181648 3 H 0.181592 4 H 0.181624 5 C -0.195611 6 H 0.181606 7 H 0.181638 8 H 0.181637 9 C -0.195717 10 H 0.181661 11 H 0.181644 12 H 0.181661 13 C -0.195621 14 H 0.181594 15 H 0.181650 16 H 0.181624 17 N -0.397015 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349248 5 C 0.349271 9 C 0.349249 13 C 0.349247 17 N -0.397015 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 447.0779 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0000 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8362 YY= -25.8375 ZZ= -25.8391 XY= 0.0000 XZ= 0.0019 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0014 YY= 0.0001 ZZ= -0.0015 XY= 0.0000 XZ= 0.0019 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1356 YYY= 0.0036 ZZZ= 0.6989 XYY= -0.5227 XXY= -0.0071 XXZ= 0.1333 XZZ= -0.6007 YZZ= 0.0034 YYZ= -0.8371 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.4262 YYYY= -171.5086 ZZZZ= -172.5638 XXXY= -0.0473 XXXZ= 0.7014 YYYX= 0.0443 YYYZ= -0.0422 ZZZX= -4.9762 ZZZY= 0.0152 XXYY= -60.8814 XXZZ= -59.7637 YYZZ= -56.6399 XXYZ= 0.0270 YYXZ= 4.2926 ZZXY= 0.0030 N-N= 2.131029773658D+02 E-N=-9.116682407849D+02 KE= 2.120151048420D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648779 21.960528 2 O -10.414305 15.884770 3 O -10.414299 15.884834 4 O -10.414297 15.884863 5 O -10.414281 15.881055 6 O -1.196471 1.779408 7 O -0.925631 1.425089 8 O -0.925612 1.425151 9 O -0.925580 1.425187 10 O -0.807504 1.477662 11 O -0.699032 1.209698 12 O -0.698996 1.209868 13 O -0.698960 1.209856 14 O -0.622527 1.005344 15 O -0.622522 1.005277 16 O -0.580417 1.123677 17 O -0.580396 1.123661 18 O -0.580383 1.123701 19 O -0.579395 1.322666 20 O -0.579367 1.322527 21 O -0.579333 1.322732 22 V -0.133015 1.097904 23 V -0.068593 1.893535 24 V -0.066628 1.236675 25 V -0.066581 1.236994 26 V -0.066560 1.237803 27 V -0.026292 1.423147 28 V -0.026282 1.422821 29 V -0.026259 1.423116 30 V -0.011581 0.925483 31 V -0.011520 0.925500 32 V -0.004247 1.249573 33 V -0.004236 1.250439 34 V -0.004232 1.250454 35 V 0.038902 1.082273 36 V 0.038942 1.082268 37 V 0.038949 1.082246 38 V 0.291599 1.860584 39 V 0.291635 1.860715 40 V 0.291666 1.860874 41 V 0.296718 1.612020 42 V 0.296748 1.612128 43 V 0.371327 2.562156 44 V 0.448374 1.799158 45 V 0.448422 1.799257 46 V 0.448453 1.799415 47 V 0.548274 2.690451 48 V 0.548297 2.690467 49 V 0.548364 2.690457 50 V 0.624739 2.182958 51 V 0.624747 2.183194 52 V 0.624879 2.184806 53 V 0.678493 2.040327 54 V 0.678547 2.041001 55 V 0.678588 2.038956 56 V 0.679831 2.464581 57 V 0.730056 2.009805 58 V 0.731204 2.542511 59 V 0.731222 2.542749 60 V 0.731227 2.542363 61 V 0.738323 2.409810 62 V 0.738358 2.409904 63 V 0.779263 2.515530 64 V 0.779279 2.515451 65 V 0.779340 2.515196 66 V 1.035863 2.366818 67 V 1.035885 2.366917 68 V 1.274838 2.475780 69 V 1.275013 2.475987 70 V 1.275268 2.476257 71 V 1.302832 2.559972 72 V 1.302852 2.559996 73 V 1.302854 2.559970 74 V 1.588283 3.270531 75 V 1.618812 3.117979 76 V 1.618845 3.117962 77 V 1.618875 3.119115 78 V 1.639052 2.948587 79 V 1.639178 2.948722 80 V 1.692705 3.373079 81 V 1.692847 3.373192 82 V 1.692997 3.372245 83 V 1.822245 2.892401 84 V 1.822357 2.892401 85 V 1.822384 2.892274 86 V 1.836628 2.834363 87 V 1.868684 3.234720 88 V 1.868772 3.234953 89 V 1.868885 3.235224 90 V 1.905996 3.699057 91 V 1.913338 3.202931 92 V 1.913360 3.202868 93 V 1.913478 3.203010 94 V 1.923718 3.138913 95 V 1.923846 3.139040 96 V 2.104975 3.465777 97 V 2.105083 3.465906 98 V 2.105110 3.465855 99 V 2.218283 3.347474 100 V 2.218449 3.347735 101 V 2.218456 3.347755 102 V 2.407477 3.680121 103 V 2.407521 3.680186 104 V 2.441463 3.628430 105 V 2.441512 3.628459 106 V 2.441588 3.627597 107 V 2.472509 3.569036 108 V 2.478375 3.770086 109 V 2.478671 3.769234 110 V 2.478691 3.768861 111 V 2.664360 3.788804 112 V 2.664411 3.788846 113 V 2.664477 3.788925 114 V 2.712941 4.020878 115 V 2.713059 4.021035 116 V 2.753019 4.201845 117 V 2.753035 4.201831 118 V 2.753221 4.202290 119 V 2.960357 4.910142 120 V 3.038020 4.952256 121 V 3.038028 4.952225 122 V 3.038183 4.952419 123 V 3.205510 5.057610 124 V 3.205525 5.057678 125 V 3.205567 5.057585 126 V 3.233532 5.100025 127 V 3.233627 5.100028 128 V 3.233659 5.099968 129 V 3.324764 5.148081 130 V 3.324852 5.148039 131 V 3.963267 10.541259 132 V 4.311355 10.095648 133 V 4.331710 10.115396 134 V 4.331810 10.115491 135 V 4.331858 10.115542 Total kinetic energy from orbitals= 2.120151048420D+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_MO Storage needed: 55694 in NPA, 73609 in NBO ( 917502385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29157 2 C 1 S Val( 2S) 1.11506 -0.47625 3 C 1 S Ryd( 3S) 0.00132 1.10852 4 C 1 S Ryd( 4S) 0.00001 4.13167 5 C 1 px Val( 2p) 1.24098 -0.29785 6 C 1 px Ryd( 3p) 0.00309 0.51301 7 C 1 py Val( 2p) 0.94780 -0.27511 8 C 1 py Ryd( 3p) 0.00319 0.43984 9 C 1 pz Val( 2p) 1.16553 -0.29197 10 C 1 pz Ryd( 3p) 0.00311 0.49434 11 C 1 dxy Ryd( 3d) 0.00049 1.95061 12 C 1 dxz Ryd( 3d) 0.00052 2.03849 13 C 1 dyz Ryd( 3d) 0.00102 2.10117 14 C 1 dx2y2 Ryd( 3d) 0.00104 2.24961 15 C 1 dz2 Ryd( 3d) 0.00069 2.16481 16 H 2 S Val( 1S) 0.72995 -0.09177 17 H 2 S Ryd( 2S) 0.00050 0.47439 18 H 2 px Ryd( 2p) 0.00009 2.25863 19 H 2 py Ryd( 2p) 0.00005 2.11740 20 H 2 pz Ryd( 2p) 0.00036 2.72721 21 H 3 S Val( 1S) 0.73000 -0.09187 22 H 3 S Ryd( 2S) 0.00050 0.47460 23 H 3 px Ryd( 2p) 0.00039 2.83119 24 H 3 py Ryd( 2p) 0.00005 2.11733 25 H 3 pz Ryd( 2p) 0.00006 2.15452 26 H 4 S Val( 1S) 0.72997 -0.09180 27 H 4 S Ryd( 2S) 0.00050 0.47449 28 H 4 px Ryd( 2p) 0.00008 2.22267 29 H 4 py Ryd( 2p) 0.00032 2.57819 30 H 4 pz Ryd( 2p) 0.00010 2.30236 31 C 5 S Cor( 1S) 1.99947 -10.29157 32 C 5 S Val( 2S) 1.11511 -0.47627 33 C 5 S Ryd( 3S) 0.00132 1.10870 34 C 5 S Ryd( 4S) 0.00001 4.13156 35 C 5 px Val( 2p) 1.21120 -0.29553 36 C 5 px Ryd( 3p) 0.00309 0.50553 37 C 5 py Val( 2p) 1.28775 -0.30147 38 C 5 py Ryd( 3p) 0.00307 0.52478 39 C 5 pz Val( 2p) 0.85520 -0.26795 40 C 5 pz Ryd( 3p) 0.00323 0.41684 41 C 5 dxy Ryd( 3d) 0.00040 2.00154 42 C 5 dxz Ryd( 3d) 0.00070 1.96314 43 C 5 dyz Ryd( 3d) 0.00071 2.18634 44 C 5 dx2y2 Ryd( 3d) 0.00092 2.30861 45 C 5 dz2 Ryd( 3d) 0.00104 2.04520 46 H 6 S Val( 1S) 0.73002 -0.09184 47 H 6 S Ryd( 2S) 0.00050 0.47459 48 H 6 px Ryd( 2p) 0.00040 2.82925 49 H 6 py Ryd( 2p) 0.00006 2.17040 50 H 6 pz Ryd( 2p) 0.00005 2.10340 51 H 7 S Val( 1S) 0.72998 -0.09181 52 H 7 S Ryd( 2S) 0.00050 0.47449 53 H 7 px Ryd( 2p) 0.00007 2.21528 54 H 7 py Ryd( 2p) 0.00026 2.61180 55 H 7 pz Ryd( 2p) 0.00017 2.27606 56 H 8 S Val( 1S) 0.72998 -0.09181 57 H 8 S Ryd( 2S) 0.00050 0.47449 58 H 8 px Ryd( 2p) 0.00007 2.21743 59 H 8 py Ryd( 2p) 0.00026 2.61024 60 H 8 pz Ryd( 2p) 0.00017 2.27546 61 C 9 S Cor( 1S) 1.99947 -10.29158 62 C 9 S Val( 2S) 1.11506 -0.47625 63 C 9 S Ryd( 3S) 0.00132 1.10834 64 C 9 S Ryd( 4S) 0.00001 4.13166 65 C 9 px Val( 2p) 0.78051 -0.26214 66 C 9 px Ryd( 3p) 0.00325 0.39805 67 C 9 py Val( 2p) 1.28775 -0.30147 68 C 9 py Ryd( 3p) 0.00307 0.52470 69 C 9 pz Val( 2p) 1.28607 -0.30132 70 C 9 pz Ryd( 3p) 0.00307 0.52425 71 C 9 dxy Ryd( 3d) 0.00037 1.97575 72 C 9 dxz Ryd( 3d) 0.00046 2.02781 73 C 9 dyz Ryd( 3d) 0.00074 2.21213 74 C 9 dx2y2 Ryd( 3d) 0.00135 2.15584 75 C 9 dz2 Ryd( 3d) 0.00084 2.13310 76 H 10 S Val( 1S) 0.72996 -0.09180 77 H 10 S Ryd( 2S) 0.00050 0.47444 78 H 10 px Ryd( 2p) 0.00011 2.16147 79 H 10 py Ryd( 2p) 0.00026 2.61174 80 H 10 pz Ryd( 2p) 0.00013 2.32996 81 H 11 S Val( 1S) 0.72998 -0.09179 82 H 11 S Ryd( 2S) 0.00050 0.47449 83 H 11 px Ryd( 2p) 0.00013 2.20256 84 H 11 py Ryd( 2p) 0.00006 2.17039 85 H 11 pz Ryd( 2p) 0.00031 2.73024 86 H 12 S Val( 1S) 0.72996 -0.09180 87 H 12 S Ryd( 2S) 0.00050 0.47444 88 H 12 px Ryd( 2p) 0.00011 2.16384 89 H 12 py Ryd( 2p) 0.00026 2.60994 90 H 12 pz Ryd( 2p) 0.00013 2.32939 91 C 13 S Cor( 1S) 1.99947 -10.29157 92 C 13 S Val( 2S) 1.11506 -0.47625 93 C 13 S Ryd( 3S) 0.00132 1.10852 94 C 13 S Ryd( 4S) 0.00001 4.13167 95 C 13 px Val( 2p) 1.23929 -0.29772 96 C 13 px Ryd( 3p) 0.00309 0.51259 97 C 13 py Val( 2p) 0.94903 -0.27521 98 C 13 py Ryd( 3p) 0.00319 0.44015 99 C 13 pz Val( 2p) 1.16599 -0.29201 100 C 13 pz Ryd( 3p) 0.00311 0.49445 101 C 13 dxy Ryd( 3d) 0.00050 1.94955 102 C 13 dxz Ryd( 3d) 0.00052 2.03805 103 C 13 dyz Ryd( 3d) 0.00101 2.10190 104 C 13 dx2y2 Ryd( 3d) 0.00104 2.25043 105 C 13 dz2 Ryd( 3d) 0.00069 2.16476 106 H 14 S Val( 1S) 0.73000 -0.09187 107 H 14 S Ryd( 2S) 0.00050 0.47460 108 H 14 px Ryd( 2p) 0.00039 2.83109 109 H 14 py Ryd( 2p) 0.00005 2.11735 110 H 14 pz Ryd( 2p) 0.00006 2.15459 111 H 15 S Val( 1S) 0.72995 -0.09177 112 H 15 S Ryd( 2S) 0.00050 0.47439 113 H 15 px Ryd( 2p) 0.00009 2.25830 114 H 15 py Ryd( 2p) 0.00005 2.11769 115 H 15 pz Ryd( 2p) 0.00036 2.72725 116 H 16 S Val( 1S) 0.72997 -0.09180 117 H 16 S Ryd( 2S) 0.00050 0.47449 118 H 16 px Ryd( 2p) 0.00007 2.22021 119 H 16 py Ryd( 2p) 0.00032 2.57998 120 H 16 pz Ryd( 2p) 0.00010 2.30303 121 N 17 S Cor( 1S) 1.99950 -14.47973 122 N 17 S Val( 2S) 1.25378 -0.81907 123 N 17 S Ryd( 3S) 0.00062 1.57281 124 N 17 S Ryd( 4S) 0.00000 3.84431 125 N 17 px Val( 2p) 1.34526 -0.49707 126 N 17 px Ryd( 3p) 0.00024 0.77528 127 N 17 py Val( 2p) 1.34526 -0.49707 128 N 17 py Ryd( 3p) 0.00024 0.77522 129 N 17 pz Val( 2p) 1.34530 -0.49706 130 N 17 pz Ryd( 3p) 0.00024 0.77519 131 N 17 dxy Ryd( 3d) 0.00080 1.83298 132 N 17 dxz Ryd( 3d) 0.00084 1.88235 133 N 17 dyz Ryd( 3d) 0.00096 2.02130 134 N 17 dx2y2 Ryd( 3d) 0.00104 2.11623 135 N 17 dz2 Ryd( 3d) 0.00094 1.99706 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48332 1.99947 4.46936 0.01449 6.48332 H 2 0.26905 0.00000 0.72995 0.00100 0.73095 H 3 0.26900 0.00000 0.73000 0.00100 0.73100 H 4 0.26902 0.00000 0.72997 0.00100 0.73098 C 5 -0.48322 1.99947 4.46927 0.01449 6.48322 H 6 0.26898 0.00000 0.73002 0.00100 0.73102 H 7 0.26901 0.00000 0.72998 0.00100 0.73099 H 8 0.26901 0.00000 0.72998 0.00100 0.73099 C 9 -0.48335 1.99947 4.46939 0.01449 6.48335 H 10 0.26904 0.00000 0.72996 0.00100 0.73096 H 11 0.26902 0.00000 0.72998 0.00100 0.73098 H 12 0.26904 0.00000 0.72996 0.00100 0.73096 C 13 -0.48333 1.99947 4.46937 0.01449 6.48333 H 14 0.26900 0.00000 0.73000 0.00100 0.73100 H 15 0.26905 0.00000 0.72995 0.00100 0.73095 H 16 0.26902 0.00000 0.72997 0.00100 0.73098 N 17 -0.29502 1.99950 5.28961 0.00591 7.29502 ======================================================================= * Total * 1.00000 9.99736 31.92672 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92672 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) 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( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) 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 41.82962 0.17038 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83227 ( 99.476% of 32) ================== ============================ Total Lewis 41.82962 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12716 ( 0.303% of 42) Rydberg non-Lewis 0.04322 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17038 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99119) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.3436 0.0142 0.0228 -0.0222 0.7848 -0.0008 0.0016 0.0155 -0.0041 -0.0039 -0.0157 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0071 0.0032 -0.0217 2. (1.99117) BD ( 1) C 1 - H 3 ( 63.46%) 0.7966* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.8561 -0.0070 0.0194 -0.0222 0.0373 0.0125 -0.0043 0.0003 -0.0004 -0.0195 0.0112 ( 36.54%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0226 0.0032 -0.0032 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2743 -0.0129 0.6843 0.0097 0.4372 -0.0208 0.0106 0.0079 0.0169 -0.0079 -0.0002 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0054 -0.0207 -0.0086 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.2692 0.0114 -0.7260 -0.0308 0.4354 0.0185 -0.0174 0.0104 -0.0282 -0.0203 -0.0057 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.2622 0.0001 0.7076 -0.0001 -0.4246 0.0000 -0.0076 0.0046 -0.0124 -0.0089 -0.0025 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.46%) 0.7966* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.8538 -0.0047 -0.0028 0.0000 0.0751 -0.0260 0.0001 -0.0073 0.0000 -0.0189 0.0107 ( 36.54%) 0.6045* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0229 0.0001 0.0023 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2723 -0.0152 -0.7075 0.0126 0.3999 0.0176 -0.0121 0.0059 -0.0129 -0.0115 -0.0066 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0050 0.0175 -0.0141 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2770 -0.0153 0.7061 -0.0125 0.3991 0.0176 0.0122 0.0060 0.0128 -0.0114 -0.0067 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0051 -0.0175 -0.0141 8. (1.98451) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.76%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4550 -0.0237 0.0026 0.3444 0.0146 -0.0016 -0.0001 -0.8189 -0.0347 0.0000 -0.0251 0.0001 0.0053 0.0314 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.3354 0.0001 0.0016 0.0000 0.7983 -0.0001 0.0000 -0.0110 0.0001 0.0023 0.0138 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2355 0.0225 -0.7073 0.0124 0.4229 -0.0059 -0.0061 0.0036 -0.0166 -0.0138 -0.0025 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0104 0.0175 -0.0107 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.3085 0.0212 -0.0015 -0.0001 -0.7996 0.0157 0.0000 -0.0103 0.0001 0.0010 0.0204 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0122 0.0001 0.0196 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2402 0.0224 0.7062 -0.0126 0.4221 -0.0059 0.0063 0.0037 0.0166 -0.0138 -0.0026 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0105 -0.0175 -0.0107 12. (1.98453) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.8869 -0.0376 0.0029 0.0001 -0.0513 -0.0022 -0.0002 0.0041 0.0000 0.0350 -0.0201 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.8644 -0.0001 -0.0028 0.0000 0.0502 0.0000 -0.0001 0.0018 0.0000 0.0154 -0.0088 13. (1.99117) BD ( 1) C 13 - H 14 ( 63.46%) 0.7966* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.8559 -0.0069 -0.0251 0.0223 0.0373 0.0124 0.0045 0.0003 0.0004 -0.0194 0.0112 ( 36.54%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0226 -0.0031 -0.0032 14. (1.99119) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.3438 0.0143 -0.0197 0.0221 0.7849 -0.0008 -0.0015 0.0156 0.0040 -0.0039 -0.0158 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0071 -0.0032 -0.0217 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2698 -0.0130 -0.6856 -0.0097 0.4379 -0.0208 -0.0105 0.0078 -0.0170 -0.0080 -0.0001 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0053 0.0207 -0.0086 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.2740 -0.0117 -0.7247 -0.0308 -0.4346 -0.0184 -0.0177 -0.0106 -0.0281 0.0201 0.0057 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.2669 -0.0001 0.7063 -0.0001 0.4238 0.0000 -0.0078 -0.0047 -0.0123 0.0088 0.0025 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 -0.0206 -0.8968 -0.0071 -0.3078 0.0010 0.0409 0.1807 -0.1245 -0.0167 -0.2146 0.0657 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.1174 0.0104 0.4520 0.0191 0.8262 0.0315 -0.0108 -0.1578 0.1191 0.2422 24. (0.00145) RY*( 3) C 1 s( 61.20%)p 0.61( 37.07%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0133 -0.1839 -0.0357 0.4964 0.0214 -0.2977 -0.0565 0.0339 -0.0912 -0.0656 -0.0185 25. (0.00027) RY*( 4) C 1 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5761 0.1911 -0.0102 0.2354 0.0276 -0.6350 -0.0166 0.3808 -0.0697 0.0419 -0.1130 -0.0813 -0.0228 26. (0.00001) RY*( 5) C 1 s( 1.04%)p 3.48( 3.62%)d91.54( 95.34%) 27. (0.00001) RY*( 6) C 1 s( 0.33%)p 4.95( 1.63%)d99.99( 98.04%) 28. (0.00002) RY*( 7) C 1 s( 2.70%)p 1.05( 2.83%)d34.99( 94.47%) 29. (0.00001) RY*( 8) C 1 s( 1.45%)p 4.12( 5.97%)d63.76( 92.57%) 30. (0.00001) RY*( 9) C 1 s( 0.12%)p49.77( 6.14%)d99.99( 93.74%) 31. (0.00000) RY*(10) C 1 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.38%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0143 0.0065 -0.0435 33. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0452 0.0065 -0.0065 37. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0109 0.0415 0.0172 41. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0005 0.0000 0.0201 0.8747 0.0000 -0.0001 0.0085 0.3682 -0.0013 -0.1798 -0.0003 0.1892 -0.1754 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.10%)d 0.11( 9.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0219 0.9490 0.0000 -0.0016 0.0359 -0.0006 -0.3125 -0.0001 0.0008 46. (0.00145) RY*( 3) C 5 s( 61.21%)p 0.61( 37.06%)d 0.03( 1.73%) 0.0000 -0.0061 0.7823 0.0070 0.0170 -0.2359 -0.0001 0.0011 -0.0403 0.5595 -0.0002 -0.0812 0.0004 0.0171 0.1020 47. (0.00027) RY*( 4) C 5 s( 36.85%)p 1.64( 60.50%)d 0.07( 2.65%) 0.0000 0.0160 0.5761 0.1909 -0.0131 0.3012 0.0001 -0.0014 0.0312 -0.7163 -0.0002 -0.1006 0.0005 0.0212 0.1262 48. (0.00001) RY*( 5) C 5 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 49. (0.00002) RY*( 6) C 5 s( 2.05%)p 1.77( 3.62%)d46.09( 94.34%) 50. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 9.81%)d 9.19( 90.19%) 51. (0.00001) RY*( 8) C 5 s( 0.07%)p53.79( 3.60%)d99.99( 96.33%) 52. (0.00002) RY*( 9) C 5 s( 3.53%)p 0.86( 3.04%)d26.45( 93.43%) 53. (0.00000) RY*(10) C 5 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.38%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0460 0.0002 0.0043 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0103 -0.0352 0.0282 59. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0105 0.0351 0.0281 63. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.13%)d 0.11( 9.87%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0031 0.0219 0.9491 0.0000 0.0002 -0.2961 -0.0004 -0.1052 -0.0019 0.0001 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 -0.0013 -0.0545 0.0000 0.0000 0.0218 0.9475 -0.0004 -0.3049 0.0012 0.0615 0.0457 68. (0.00145) RY*( 3) C 9 s( 61.17%)p 0.61( 37.11%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0070 -0.0437 0.6066 0.0001 -0.0020 -0.0025 0.0349 -0.0007 0.0132 0.0000 0.1135 -0.0650 69. (0.00027) RY*( 4) C 9 s( 36.90%)p 1.64( 60.45%)d 0.07( 2.65%) 0.0000 0.0160 0.5764 0.1912 0.0337 -0.7754 -0.0001 0.0026 0.0019 -0.0448 -0.0009 0.0161 -0.0001 0.1406 -0.0805 70. (0.00001) RY*( 5) C 9 s( 0.00%)p 1.00( 8.88%)d10.27( 91.12%) 71. (0.00001) RY*( 6) C 9 s( 0.05%)p99.99( 9.37%)d99.99( 90.58%) 72. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 1.06%)d93.17( 98.94%) 73. (0.00002) RY*( 8) C 9 s( 4.27%)p 0.13( 0.58%)d22.27( 95.15%) 74. (0.00001) RY*( 9) C 9 s( 1.32%)p 0.23( 0.31%)d74.45( 98.37%) 75. (0.00000) RY*(10) C 9 s( 96.26%)p 0.02( 2.37%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0211 -0.0349 0.0218 77. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00006) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0242 -0.0001 -0.0393 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0213 0.0348 0.0217 85. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 -0.0001 0.0000 0.0206 0.8948 -0.0072 -0.3136 -0.0010 -0.0410 0.1779 0.1242 -0.0175 0.2170 -0.0658 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 -0.0028 -0.1200 -0.0104 -0.4505 0.0191 0.8267 -0.0330 -0.0097 0.1585 0.1186 0.2419 90. (0.00145) RY*( 3) C 13 s( 61.20%)p 0.61( 37.07%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0135 -0.1872 0.0357 -0.4955 0.0214 -0.2971 0.0574 0.0345 0.0908 -0.0649 -0.0187 91. (0.00027) RY*( 4) C 13 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5761 0.1911 -0.0104 0.2396 -0.0276 0.6338 -0.0165 0.3801 0.0709 0.0426 0.1125 -0.0805 -0.0230 92. (0.00001) RY*( 5) C 13 s( 1.05%)p 3.41( 3.58%)d90.92( 95.37%) 93. (0.00001) RY*( 6) C 13 s( 0.34%)p 4.77( 1.63%)d99.99( 98.03%) 94. (0.00001) RY*( 7) C 13 s( 2.63%)p 1.10( 2.90%)d35.93( 94.47%) 95. (0.00001) RY*( 8) C 13 s( 1.50%)p 3.98( 5.97%)d61.63( 92.53%) 96. (0.00001) RY*( 9) C 13 s( 0.13%)p48.63( 6.12%)d99.99( 93.75%) 97. (0.00000) RY*(10) C 13 s( 96.26%)p 0.02( 2.36%)d 0.01( 1.38%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0453 -0.0062 -0.0065 99. (0.00005) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0142 -0.0066 -0.0435 103. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0106 -0.0415 0.0172 107. (0.00005) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.8485 -0.0022 -0.5292 0.0059 0.0005 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0036 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0011 0.7777 -0.0018 0.2426 0.5799 112. (0.00062) RY*( 3) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0000 0.0001 -0.0001 -0.0030 -0.0001 -0.0018 -0.0016 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.74%)d16.41( 94.26%) 0.0000 0.0000 0.0001 0.0000 0.0001 0.0015 0.0200 0.2388 0.0000 -0.0002 0.5135 0.0017 0.8239 0.0008 0.0010 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.70%)d16.53( 94.30%) 0.0000 0.0000 0.0005 0.0001 -0.0152 -0.1790 0.0001 0.0010 -0.0131 -0.1569 -0.0053 -0.2888 0.0030 0.9271 -0.0006 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.79%)d16.26( 94.21%) 0.0000 0.0000 0.0004 0.0001 -0.0131 -0.1561 0.0001 0.0012 0.0152 0.1822 0.0004 0.5374 -0.0006 0.1676 -0.7907 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.22%)d 0.06( 5.78%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0042 0.0000 -0.0001 0.0048 -0.9707 0.0008 0.1472 -0.0008 -0.1176 -0.1493 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 0.0000 0.0000 0.0017 0.0000 -0.0047 0.9714 0.0000 -0.0004 0.0000 0.0046 -0.0017 0.0325 -0.0008 0.1982 -0.1265 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0048 0.9711 0.0000 -0.0001 -0.1271 -0.0007 -0.2021 -0.0013 0.0007 119. (0.00000) RY*(10) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.3436 -0.0142 -0.0228 0.0222 -0.7848 0.0008 -0.0016 -0.0155 0.0041 0.0039 0.0157 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0071 -0.0032 0.0217 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.54%) 0.6044* C 1 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.8561 0.0070 -0.0194 0.0222 -0.0373 -0.0125 0.0043 -0.0003 0.0004 0.0195 -0.0112 ( 63.46%) -0.7966* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0226 -0.0032 0.0032 122. (0.00458) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2743 0.0129 -0.6843 -0.0097 -0.4372 0.0208 -0.0106 -0.0079 -0.0169 0.0079 0.0002 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0054 0.0207 0.0086 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8145* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.2692 0.0114 -0.7260 -0.0308 0.4354 0.0185 -0.0174 0.0104 -0.0282 -0.0203 -0.0057 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.2622 0.0001 0.7076 -0.0001 -0.4246 0.0000 -0.0076 0.0046 -0.0124 -0.0089 -0.0025 124. (0.00459) BD*( 1) C 5 - H 6 ( 36.54%) 0.6045* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.8538 0.0047 0.0028 0.0000 -0.0751 0.0260 -0.0001 0.0073 0.0000 0.0189 -0.0107 ( 63.46%) -0.7966* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0229 -0.0001 -0.0023 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2723 0.0152 0.7075 -0.0126 -0.3999 -0.0176 0.0121 -0.0059 0.0129 0.0115 0.0066 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0050 -0.0175 0.0141 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2770 0.0153 -0.7061 0.0125 -0.3991 -0.0176 -0.0122 -0.0060 -0.0128 0.0114 0.0067 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0051 0.0175 0.0141 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.76%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4550 -0.0237 0.0026 0.3444 0.0146 -0.0016 -0.0001 -0.8189 -0.0347 0.0000 -0.0251 0.0001 0.0053 0.0314 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.3354 0.0001 0.0016 0.0000 0.7983 -0.0001 0.0000 -0.0110 0.0001 0.0023 0.0138 128. (0.00458) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2355 -0.0225 0.7073 -0.0124 -0.4229 0.0059 0.0061 -0.0036 0.0166 0.0138 0.0025 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0104 -0.0175 0.0107 129. (0.00458) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.3085 -0.0212 0.0015 0.0001 0.7996 -0.0157 0.0000 0.0103 -0.0001 -0.0010 -0.0204 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0122 -0.0001 -0.0196 130. (0.00458) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2402 -0.0224 -0.7062 0.0126 -0.4221 0.0059 -0.0063 -0.0037 -0.0166 0.0138 0.0026 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0105 0.0175 0.0107 131. (0.01805) BD*( 1) C 9 - N 17 ( 66.35%) 0.8145* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.8869 -0.0376 0.0029 0.0001 -0.0513 -0.0022 -0.0002 0.0041 0.0000 0.0350 -0.0201 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.8644 -0.0001 -0.0028 0.0000 0.0502 0.0000 -0.0001 0.0018 0.0000 0.0154 -0.0088 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.54%) 0.6044* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.8559 0.0069 0.0251 -0.0223 -0.0373 -0.0124 -0.0045 -0.0003 -0.0004 0.0194 -0.0112 ( 63.46%) -0.7966* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0226 0.0031 0.0032 133. (0.00459) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.3438 -0.0143 0.0197 -0.0221 -0.7849 0.0008 0.0015 -0.0156 -0.0040 0.0039 0.0158 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0071 0.0032 0.0217 134. (0.00458) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2698 0.0130 0.6856 0.0097 -0.4379 0.0208 0.0105 -0.0078 0.0170 0.0080 0.0001 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0053 -0.0207 0.0086 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8145* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.2740 -0.0117 -0.7247 -0.0308 -0.4346 -0.0184 -0.0177 -0.0106 -0.0281 0.0201 0.0057 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.2669 -0.0001 0.7063 -0.0001 0.4238 0.0000 -0.0078 -0.0047 -0.0123 0.0088 0.0025 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 ======================================================================================== None exceeding thresholds 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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.63 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.63 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 0.96 1.60 0.035 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.96 1.60 0.035 4. BD ( 1) C 1 - N 17 / 89. RY*( 2) C 13 0.87 1.60 0.033 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.19 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.19 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 17 2.63 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.04 1.60 0.037 8. BD ( 1) C 5 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.041 8. BD ( 1) C 5 - N 17 / 89. RY*( 2) C 13 1.04 1.60 0.037 8. BD ( 1) C 5 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.63 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 1.27 1.60 0.040 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 / 88. RY*( 1) C 13 1.27 1.60 0.040 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 2.63 0.77 0.040 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - N 17 2.63 0.77 0.040 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 0.87 1.60 0.033 16. BD ( 1) C 13 - N 17 / 45. RY*( 2) C 5 0.96 1.60 0.035 16. BD ( 1) C 13 - N 17 / 66. RY*( 1) C 9 0.96 1.60 0.035 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.19 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.19 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 17. CR ( 1) C 1 /118. RY*( 9) N 17 0.59 11.08 0.072 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 /116. RY*( 7) N 17 0.76 11.08 0.082 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 19. CR ( 1) C 9 /117. RY*( 8) N 17 0.88 11.08 0.088 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 20. CR ( 1) C 13 /118. RY*( 9) N 17 0.59 11.08 0.072 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99119 -0.71148 127(v) 2. BD ( 1) C 1 - H 3 1.99117 -0.71145 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71148 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90690 128(v),125(v),134(v),45(v) 66(v),89(v),127(g),135(g) 131(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71150 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71151 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71151 135(v) 8. BD ( 1) C 5 - N 17 1.98451 -0.90682 67(v),120(v),133(v),129(v) 23(v),89(v),123(g),135(g) 131(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71146 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71148 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71146 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90689 44(v),22(v),88(v),121(v) 132(v),124(v),127(g),123(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99117 -0.71145 131(v) 14. BD ( 1) C 13 - H 15 1.99119 -0.71148 127(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71148 123(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90690 130(v),122(v),126(v),66(v) 45(v),23(v),127(g),123(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29143 118(v),32(v),40(v),36(v) 18. CR ( 1) C 5 1.99946 -10.29143 116(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29144 117(v),76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29143 118(v),102(v),106(v),98(v) 21. CR ( 1) N 17 1.99950 -14.47987 68(v),24(v),90(v),46(v) 22. RY*( 1) C 1 0.00304 0.69089 23. RY*( 2) C 1 0.00304 0.69121 24. RY*( 3) C 1 0.00145 0.91462 25. RY*( 4) C 1 0.00027 0.83230 26. RY*( 5) C 1 0.00001 1.91328 27. RY*( 6) C 1 0.00001 2.01389 28. RY*( 7) C 1 0.00002 2.04642 29. RY*( 8) C 1 0.00001 2.12376 30. RY*( 9) C 1 0.00001 2.04922 31. RY*( 10) C 1 0.00000 3.88451 32. RY*( 1) H 2 0.00050 0.46967 33. RY*( 2) H 2 0.00005 2.16771 34. RY*( 3) H 2 0.00005 2.16276 35. RY*( 4) H 2 0.00000 2.77246 36. RY*( 1) H 3 0.00050 0.46988 37. RY*( 2) H 3 0.00005 2.16229 38. RY*( 3) H 3 0.00005 2.16809 39. RY*( 4) H 3 0.00000 2.77234 40. RY*( 1) H 4 0.00050 0.46976 41. RY*( 2) H 4 0.00005 2.16728 42. RY*( 3) H 4 0.00005 2.16318 43. RY*( 4) H 4 0.00000 2.77245 44. RY*( 1) C 5 0.00304 0.69101 45. RY*( 2) C 5 0.00304 0.69126 46. RY*( 3) C 5 0.00145 0.91503 47. RY*( 4) C 5 0.00027 0.83186 48. RY*( 5) C 5 0.00001 2.00771 49. RY*( 6) C 5 0.00002 1.91932 50. RY*( 7) C 5 0.00001 2.00900 51. RY*( 8) C 5 0.00001 2.20737 52. RY*( 9) C 5 0.00002 2.00308 53. RY*( 10) C 5 0.00000 3.88466 54. RY*( 1) H 6 0.00050 0.46986 55. RY*( 2) H 6 0.00006 2.17040 56. RY*( 3) H 6 0.00005 2.16009 57. RY*( 4) H 6 0.00000 2.77227 58. RY*( 1) H 7 0.00050 0.46976 59. RY*( 2) H 7 0.00005 2.16676 60. RY*( 3) H 7 0.00005 2.16374 61. RY*( 4) H 7 0.00000 2.77233 62. RY*( 1) H 8 0.00050 0.46976 63. RY*( 2) H 8 0.00005 2.16671 64. RY*( 3) H 8 0.00005 2.16379 65. RY*( 4) H 8 0.00000 2.77233 66. RY*( 1) C 9 0.00304 0.69089 67. RY*( 2) C 9 0.00304 0.69094 68. RY*( 3) C 9 0.00145 0.91416 69. RY*( 4) C 9 0.00027 0.83271 70. RY*( 5) C 9 0.00001 1.85614 71. RY*( 6) C 9 0.00001 1.89030 72. RY*( 7) C 9 0.00001 2.16085 73. RY*( 8) C 9 0.00002 2.12755 74. RY*( 9) C 9 0.00001 2.11177 75. RY*( 10) C 9 0.00000 3.88436 76. RY*( 1) H 10 0.00050 0.46972 77. RY*( 2) H 10 0.00005 2.16078 78. RY*( 3) H 10 0.00006 2.16962 79. RY*( 4) H 10 0.00000 2.77245 80. RY*( 1) H 11 0.00050 0.46976 81. RY*( 2) H 11 0.00006 2.17038 82. RY*( 3) H 11 0.00005 2.16006 83. RY*( 4) H 11 0.00000 2.77244 84. RY*( 1) H 12 0.00050 0.46972 85. RY*( 2) H 12 0.00005 2.16078 86. RY*( 3) H 12 0.00006 2.16963 87. RY*( 4) H 12 0.00000 2.77245 88. RY*( 1) C 13 0.00304 0.69089 89. RY*( 2) C 13 0.00304 0.69121 90. RY*( 3) C 13 0.00145 0.91462 91. RY*( 4) C 13 0.00027 0.83230 92. RY*( 5) C 13 0.00001 1.91251 93. RY*( 6) C 13 0.00001 2.01361 94. RY*( 7) C 13 0.00001 2.04869 95. RY*( 8) C 13 0.00001 2.12247 96. RY*( 9) C 13 0.00001 2.04928 97. RY*( 10) C 13 0.00000 3.88451 98. RY*( 1) H 14 0.00050 0.46987 99. RY*( 2) H 14 0.00005 2.16228 100. RY*( 3) H 14 0.00005 2.16810 101. RY*( 4) H 14 0.00000 2.77234 102. RY*( 1) H 15 0.00050 0.46967 103. RY*( 2) H 15 0.00005 2.16766 104. RY*( 3) H 15 0.00005 2.16281 105. RY*( 4) H 15 0.00000 2.77246 106. RY*( 1) H 16 0.00050 0.46976 107. RY*( 2) H 16 0.00005 2.16766 108. RY*( 3) H 16 0.00005 2.16281 109. RY*( 4) H 16 0.00000 2.77245 110. RY*( 1) N 17 0.00070 1.71284 111. RY*( 2) N 17 0.00070 1.71282 112. RY*( 3) N 17 0.00062 1.57251 113. RY*( 4) N 17 0.00058 2.12450 114. RY*( 5) N 17 0.00058 2.12487 115. RY*( 6) N 17 0.00058 2.12402 116. RY*( 7) N 17 0.00022 0.79052 117. RY*( 8) N 17 0.00022 0.78936 118. RY*( 9) N 17 0.00022 0.78987 119. RY*( 10) N 17 0.00000 3.84431 120. BD*( 1) C 1 - H 2 0.00459 0.27812 121. BD*( 1) C 1 - H 3 0.00459 0.27800 122. BD*( 1) C 1 - H 4 0.00458 0.27810 123. BD*( 1) C 1 - N 17 0.01803 0.06162 124. BD*( 1) C 5 - H 6 0.00459 0.27808 125. BD*( 1) C 5 - H 7 0.00459 0.27810 126. BD*( 1) C 5 - H 8 0.00459 0.27810 127. BD*( 1) C 5 - N 17 0.01803 0.06156 128. BD*( 1) C 9 - H 10 0.00458 0.27807 129. BD*( 1) C 9 - H 11 0.00458 0.27812 130. BD*( 1) C 9 - H 12 0.00458 0.27807 131. BD*( 1) C 9 - N 17 0.01805 0.06158 132. BD*( 1) C 13 - H 14 0.00459 0.27800 133. BD*( 1) C 13 - H 15 0.00459 0.27812 134. BD*( 1) C 13 - H 16 0.00458 0.27810 135. BD*( 1) C 13 - N 17 0.01803 0.06162 ------------------------------- Total Lewis 41.82962 ( 99.5943%) Valence non-Lewis 0.12716 ( 0.3028%) Rydberg non-Lewis 0.04322 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-5-6-2\SP\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\21-Jan -2013\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\N_MO\\1 ,1\C,0,3.42098647,-2.87882323,1.23253739\H,0,4.51092422,-2.88453728,1. 22373253\H,0,3.05269572,-1.85295305,1.22242036\H,0,3.05174216,-3.39968 673,2.11594471\C,0,1.4087364,-3.59006584,0.00000604\H,0,1.056643,-2.55 852895,0.00018686\H,0,1.05598051,-4.10552796,-0.89325023\H,0,1.0559881 4,-4.10583659,0.89308737\C,0,3.42136781,-5.01342035,-0.00017921\H,0,3. 05290128,-5.51812885,-0.89326408\H,0,4.5112704,-5.00203627,-0.00015445 \H,0,3.05286296,-5.51836746,0.89275497\C,0,3.42097607,-2.87851451,-1.2 3236422\H,0,3.05270476,-1.85263993,-1.22197571\H,0,4.51091396,-2.88424 974,-1.22358265\H,0,3.05170474,-3.39914183,-2.11589925\N,0,2.9181642,- 3.59033609,-0.00000042\\Version=EM64L-G09RevC.01\State=1-A\HF=-214.181 2766\RMSD=3.944e-09\Dipole=0.000076,-0.0001768,-0.000002\Quadrupole=-0 .0017831,0.0017312,0.0000519,0.0001984,0.,-0.0000087\PG=C01 [X(C4H12N1 )]\\@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 0 minutes 58.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 13:05:55 2013.