Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/71762/Gau-6630.inp -scrdir=/home/scan-user-1/run/71762/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 6631. 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 8-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3811109.cx1b/rwf ----------------------------------------------------------- # rb3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ----------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=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; ------------- NC5H6_POP_AVC ------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.65762 0.42846 0.00006 C 0.74117 0.42801 0.0005 C 1.41443 1.63696 -0.00006 C -0.64677 2.82714 -0.00147 C -1.35729 1.63967 -0.00094 H -1.20027 -0.51135 0.00049 H 1.30683 -0.49622 0.00127 H 2.49391 1.72768 0.00022 H 1.21345 3.66885 -0.00142 H -1.1079 3.80738 -0.00225 H -2.44052 1.66759 -0.0013 N 0.705 2.78831 -0.00102 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657616 0.428458 0.000058 2 6 0 0.741171 0.428010 0.000501 3 6 0 1.414428 1.636961 -0.000060 4 6 0 -0.646775 2.827141 -0.001471 5 6 0 -1.357294 1.639673 -0.000937 6 1 0 -1.200273 -0.511350 0.000487 7 1 0 1.306834 -0.496218 0.001271 8 1 0 2.493905 1.727676 0.000223 9 1 0 1.213449 3.668851 -0.001422 10 1 0 -1.107902 3.807379 -0.002246 11 1 0 -2.440525 1.667587 -0.001296 12 7 0 0.705001 2.788307 -0.001018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398787 0.000000 3 C 2.398717 1.383776 0.000000 4 C 2.398707 2.771682 2.380144 0.000000 5 C 1.398782 2.423155 2.771723 1.383805 0.000000 6 H 1.085227 2.156757 3.384066 3.384063 2.156747 7 H 2.171196 1.083593 2.135891 3.855037 3.414618 8 H 3.408820 2.182020 1.083282 3.327566 3.852204 9 H 3.741795 3.275073 2.041806 2.041791 3.275101 10 H 3.408793 3.852170 3.327593 1.083285 2.182006 11 H 2.171222 3.414636 3.855075 2.135908 1.083590 12 N 2.724998 2.360575 1.352363 1.352334 2.360598 6 7 8 9 10 6 H 0.000000 7 H 2.507153 0.000000 8 H 4.319744 2.520882 0.000000 9 H 4.827022 4.166117 2.325453 0.000000 10 H 4.319718 4.934766 4.159109 2.325481 0.000000 11 H 2.507188 4.327211 4.934796 4.166123 2.520833 12 N 3.810225 3.339209 2.079691 1.016797 2.079694 11 12 11 H 0.000000 12 N 3.339214 0.000000 Symmetry turned off by external request. Stoichiometry C5H6N(1+) Framework group C1[X(C5H6N)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7841539 5.6647628 2.8619179 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 215.9905297613 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 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. Symmetry not used in FoFCou. 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=27462277. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -248.668065940 A.U. after 13 cycles Convg = 0.9583D-08 -V/T = 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.63690 -10.45805 -10.45804 -10.41810 -10.40822 Alpha occ. eigenvalues -- -10.40821 -1.21403 -1.02631 -0.99320 -0.86410 Alpha occ. eigenvalues -- -0.85980 -0.79013 -0.70596 -0.69954 -0.66587 Alpha occ. eigenvalues -- -0.65081 -0.64064 -0.57736 -0.57436 -0.50847 Alpha occ. eigenvalues -- -0.47886 Alpha virt. eigenvalues -- -0.25843 -0.22032 -0.12815 -0.07316 -0.05982 Alpha virt. eigenvalues -- -0.04344 -0.03530 -0.00496 0.01202 0.06133 Alpha virt. eigenvalues -- 0.08175 0.09928 0.10523 0.22784 0.25362 Alpha virt. eigenvalues -- 0.31050 0.32157 0.34497 0.36218 0.38378 Alpha virt. eigenvalues -- 0.38787 0.39756 0.40259 0.41019 0.43123 Alpha virt. eigenvalues -- 0.45706 0.49003 0.59051 0.60568 0.61125 Alpha virt. eigenvalues -- 0.62267 0.63203 0.64876 0.70353 0.71889 Alpha virt. eigenvalues -- 0.76130 0.78774 0.86491 0.90182 0.94549 Alpha virt. eigenvalues -- 0.96115 1.01904 1.05306 1.05605 1.17124 Alpha virt. eigenvalues -- 1.17293 1.19583 1.19717 1.22937 1.27452 Alpha virt. eigenvalues -- 1.49182 1.52411 1.55298 1.67951 1.68148 Alpha virt. eigenvalues -- 1.74586 1.75803 1.76370 1.76531 1.77672 Alpha virt. eigenvalues -- 1.81696 1.87612 1.91156 2.06897 2.08217 Alpha virt. eigenvalues -- 2.13630 2.15858 2.16480 2.19600 2.20164 Alpha virt. eigenvalues -- 2.20807 2.22543 2.22917 2.26429 2.26487 Alpha virt. eigenvalues -- 2.27921 2.36177 2.39371 2.39831 2.45315 Alpha virt. eigenvalues -- 2.57583 2.60423 2.61727 2.83169 2.85812 Alpha virt. eigenvalues -- 2.90806 3.03109 3.03174 3.04313 3.17188 Alpha virt. eigenvalues -- 3.28355 3.32182 3.75447 3.86427 3.94834 Alpha virt. eigenvalues -- 3.98249 4.13674 4.22304 4.57603 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.63690 -10.45805 -10.45804 -10.41810 -10.40822 1 1 C 1S 0.00000 0.00000 -0.00002 0.99208 -0.00548 2 2S -0.00001 -0.00003 -0.00038 0.04947 -0.00040 3 2PX 0.00000 0.00006 -0.00002 0.00021 0.00029 4 2PY 0.00000 -0.00004 -0.00002 0.00036 -0.00022 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00043 0.00021 0.00295 -0.01749 0.00192 7 3PX 0.00012 -0.00116 0.00102 -0.00216 -0.00145 8 3PY 0.00021 0.00083 0.00157 -0.00375 0.00187 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00001 -0.00006 0.00012 -0.00907 0.00008 11 4YY -0.00001 0.00008 0.00012 -0.00909 -0.00013 12 4ZZ 0.00000 -0.00001 -0.00011 -0.00952 0.00001 13 4XY 0.00000 -0.00005 0.00001 -0.00002 0.00008 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00384 0.00441 0.02683 -0.59554 17 2S 0.00009 0.00013 0.00010 0.00081 -0.02982 18 2PX -0.00001 0.00010 -0.00016 0.00033 0.00013 19 2PY -0.00003 0.00013 -0.00026 -0.00004 -0.00030 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00038 -0.00446 0.00000 0.00691 0.00815 22 3PX 0.00018 -0.00167 0.00181 -0.00291 -0.00078 23 3PY -0.00027 -0.00264 -0.00037 0.00206 0.00114 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00001 0.00025 -0.00029 -0.00077 0.00555 26 4YY -0.00011 0.00023 -0.00037 -0.00053 0.00549 27 4ZZ 0.00000 0.00012 -0.00010 -0.00045 0.00575 28 4XY 0.00001 0.00002 -0.00002 -0.00002 -0.00004 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00004 -0.64979 0.75054 -0.00020 0.00376 32 2S 0.00020 -0.03241 0.03677 -0.00012 0.00039 33 2PX -0.00016 0.00058 -0.00050 0.00006 -0.00010 34 2PY 0.00028 -0.00051 0.00067 0.00004 -0.00019 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00029 0.00852 -0.00611 -0.00197 -0.00284 37 3PX -0.00017 -0.00254 -0.00180 0.00099 0.00083 38 3PY -0.00023 -0.00306 0.00068 0.00011 0.00055 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00010 0.00598 -0.00675 0.00004 0.00016 41 4YY 0.00011 0.00584 -0.00663 0.00003 0.00026 42 4ZZ -0.00002 0.00623 -0.00744 -0.00004 0.00003 43 4XY -0.00002 0.00005 -0.00019 0.00004 0.00008 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00004 0.75063 0.64969 -0.00020 -0.00501 47 2S 0.00020 0.03734 0.03174 -0.00012 -0.00058 48 2PX 0.00033 0.00085 0.00072 0.00000 0.00016 49 2PY 0.00000 -0.00026 -0.00006 0.00007 0.00025 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00029 -0.00931 -0.00482 -0.00197 0.00520 52 3PX -0.00011 0.00158 0.00128 -0.00040 0.00023 53 3PY -0.00026 0.00351 -0.00174 0.00092 -0.00228 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00013 -0.00671 -0.00562 0.00001 -0.00022 56 4YY 0.00009 -0.00691 -0.00593 0.00006 -0.00030 57 4ZZ -0.00002 -0.00723 -0.00647 -0.00004 -0.00006 58 4XY -0.00001 0.00004 -0.00004 0.00002 -0.00012 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00443 0.00382 0.02684 0.79429 62 2S 0.00009 -0.00011 0.00012 0.00081 0.03983 63 2PX -0.00002 -0.00008 -0.00013 -0.00020 0.00042 64 2PY -0.00002 -0.00019 -0.00024 0.00026 0.00007 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00038 0.00441 -0.00064 0.00691 -0.01304 67 3PX -0.00032 0.00126 -0.00142 0.00324 -0.00305 68 3PY 0.00003 0.00294 0.00097 -0.00149 0.00013 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00009 -0.00026 -0.00030 -0.00058 -0.00735 71 4YY -0.00003 -0.00030 -0.00029 -0.00072 -0.00731 72 4ZZ 0.00000 -0.00013 -0.00008 -0.00045 -0.00765 73 4XY -0.00005 -0.00001 -0.00005 0.00011 0.00004 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00001 0.00000 0.00002 -0.00050 0.00002 77 2S 0.00005 0.00005 0.00064 0.00081 0.00018 78 3PX 0.00000 0.00001 -0.00001 -0.00009 0.00003 79 3PY 0.00000 0.00000 -0.00001 -0.00016 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S 0.00000 0.00003 -0.00008 0.00004 0.00027 82 2S -0.00011 -0.00020 -0.00043 0.00072 -0.00066 83 3PX -0.00002 0.00008 -0.00005 -0.00003 -0.00007 84 3PY 0.00001 -0.00002 0.00008 0.00007 0.00009 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00003 0.00044 -0.00021 -0.00002 0.00001 87 2S 0.00011 -0.00015 0.00215 -0.00008 -0.00006 88 3PX 0.00006 -0.00012 0.00013 -0.00001 0.00005 89 3PY -0.00004 0.00013 -0.00006 -0.00002 0.00001 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00032 -0.00001 -0.00010 0.00003 -0.00002 92 2S -0.00062 -0.00003 -0.00047 0.00005 -0.00003 93 3PX -0.00002 -0.00021 -0.00009 0.00000 -0.00005 94 3PY -0.00003 0.00010 -0.00019 -0.00001 0.00004 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00003 -0.00047 -0.00014 -0.00002 0.00002 97 2S 0.00011 0.00045 0.00210 -0.00008 0.00036 98 3PX -0.00007 -0.00019 -0.00009 -0.00002 0.00002 99 3PY 0.00004 0.00005 0.00008 -0.00002 -0.00005 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 -0.00005 -0.00007 0.00004 -0.00040 102 2S -0.00011 0.00014 -0.00046 0.00072 0.00065 103 3PX 0.00002 0.00007 0.00009 0.00008 -0.00015 104 3PY -0.00001 -0.00006 0.00000 0.00001 0.00001 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.99262 -0.00002 -0.00021 -0.00004 0.00002 107 2S 0.03486 0.00002 0.00024 -0.00017 0.00006 108 2PX -0.00002 0.00012 0.00001 0.00002 -0.00002 109 2PY -0.00004 -0.00007 0.00003 0.00003 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00422 -0.00007 -0.00094 0.00161 -0.00083 112 3PX 0.00011 0.00233 0.00090 -0.00031 0.00063 113 3PY 0.00019 -0.00117 0.00193 -0.00054 0.00004 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00846 -0.00034 -0.00083 -0.00006 0.00009 116 4YY -0.00844 0.00024 -0.00062 -0.00007 0.00001 117 4ZZ -0.00843 0.00002 0.00021 -0.00009 0.00003 118 4XY 0.00002 -0.00017 0.00026 -0.00001 0.00004 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.40821 -1.21403 -1.02631 -0.99320 -0.86410 1 1 C 1S -0.03821 -0.01980 -0.13610 0.00001 -0.12725 2 2S -0.00276 0.04175 0.26655 -0.00002 0.26411 3 2PX -0.00019 0.01123 0.03823 0.07226 -0.01959 4 2PY -0.00023 0.01945 0.06621 -0.04173 -0.03388 5 2PZ 0.00000 -0.00001 -0.00003 0.00005 0.00002 6 3S 0.01341 -0.05510 0.18783 0.00000 0.20746 7 3PX 0.00339 -0.01857 0.01111 -0.00165 -0.01851 8 3PY 0.00525 -0.03217 0.01925 0.00096 -0.03206 9 3PZ 0.00000 0.00001 -0.00001 0.00000 0.00001 10 4XX -0.00025 0.00036 0.00293 0.00697 -0.00292 11 4YY -0.00014 0.00115 0.00031 -0.00696 -0.00503 12 4ZZ 0.00007 -0.00183 -0.01491 0.00000 -0.01074 13 4XY 0.00007 0.00079 -0.00262 0.00464 -0.00211 14 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00001 0.00001 0.00000 16 2 C 1S 0.79390 -0.03029 -0.11186 -0.09133 0.01049 17 2S 0.03997 0.05149 0.21889 0.18051 -0.02288 18 2PX -0.00010 -0.00115 -0.06487 0.03590 -0.15762 19 2PY 0.00040 0.03591 0.03710 0.06263 -0.10058 20 2PZ 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108 2PX -0.00033 -0.00428 0.00001 0.00000 0.00000 109 2PY -0.00011 -0.00132 0.00000 0.00001 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00373 -0.01355 -0.00005 0.00005 0.00000 112 3PX -0.00288 -0.00864 0.00003 0.00003 0.00000 113 3PY -0.00080 -0.00309 0.00006 0.00002 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 115 4XX 0.00015 0.00085 0.00000 0.00000 0.00000 116 4YY -0.00003 -0.00045 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00010 0.00000 0.00000 0.00000 118 4XY 0.00009 0.00013 0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 9 H 1S 0.20960 92 2S 0.05348 0.03988 93 3PX 0.00000 0.00000 0.00049 94 3PY 0.00000 0.00000 0.00000 0.00096 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00045 96 10 H 1S -0.00003 -0.00082 0.00000 0.00000 0.00000 97 2S -0.00111 -0.00273 -0.00007 0.00000 0.00000 98 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S -0.00200 -0.00057 -0.00011 -0.00032 0.00000 107 2S 0.03141 0.00420 0.00136 0.00409 0.00000 108 2PX 0.02417 0.00627 0.00007 0.00266 0.00000 109 2PY 0.07249 0.01880 0.00266 0.00218 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00239 111 3S 0.06180 0.01225 0.00108 0.00324 0.00000 112 3PX 0.01794 0.00783 0.00034 0.00063 0.00000 113 3PY 0.05380 0.02348 0.00063 -0.00001 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00263 115 4XX -0.00105 -0.00075 0.00000 -0.00009 0.00000 116 4YY 0.00147 0.00134 -0.00005 0.00001 0.00000 117 4ZZ -0.00089 -0.00049 -0.00003 -0.00008 0.00000 118 4XY 0.00220 0.00028 -0.00001 0.00004 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00006 96 97 98 99 100 96 10 H 1S 0.21570 97 2S 0.08464 0.08791 98 3PX 0.00000 0.00000 0.00019 99 3PY 0.00000 0.00000 0.00000 0.00049 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 101 11 H 1S -0.00001 -0.00059 0.00000 0.00000 0.00000 102 2S -0.00045 -0.00197 -0.00001 -0.00001 0.00000 103 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 104 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00020 0.00000 0.00000 0.00000 107 2S -0.00013 -0.00308 0.00000 0.00000 0.00000 108 2PX -0.00033 -0.00412 0.00002 0.00000 0.00000 109 2PY -0.00011 -0.00148 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00373 -0.01355 0.00005 -0.00005 0.00000 112 3PX -0.00264 -0.00896 0.00017 0.00000 0.00000 113 3PY -0.00104 -0.00278 -0.00003 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 115 4XX 0.00006 0.00002 0.00000 0.00000 0.00000 116 4YY 0.00001 0.00018 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00010 0.00000 0.00000 0.00000 118 4XY 0.00014 0.00034 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 H 1S 0.21557 102 2S 0.08864 0.09362 103 3PX 0.00000 0.00000 0.00059 104 3PY 0.00000 0.00000 0.00000 0.00012 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00010 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00020 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00005 0.00107 0.00000 0.00000 0.00000 112 3PX 0.00015 0.00191 0.00000 0.00000 0.00000 113 3PY -0.00001 -0.00007 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 N 1S 2.05960 107 2S -0.02612 0.39513 108 2PX 0.00000 0.00000 0.52070 109 2PY 0.00000 0.00000 0.00000 0.52511 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.58134 111 3S -0.03648 0.36084 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.11773 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.12523 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.20246 115 4XX -0.00076 -0.00282 0.00000 0.00000 0.00000 116 4YY -0.00073 -0.00353 0.00000 0.00000 0.00000 117 4ZZ -0.00044 -0.01098 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.56182 112 3PX 0.00000 0.10278 113 3PY 0.00000 0.00000 0.11458 114 3PZ 0.00000 0.00000 0.00000 0.26319 115 4XX -0.00423 0.00000 0.00000 0.00000 0.00115 116 4YY -0.00357 0.00000 0.00000 0.00000 -0.00017 117 4ZZ -0.01307 0.00000 0.00000 0.00000 0.00008 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00109 117 4ZZ 0.00007 0.00096 118 4XY 0.00000 0.00000 0.00133 119 4XZ 0.00000 0.00000 0.00000 0.00093 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00048 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.73013 3 2PX 0.77166 4 2PY 0.78015 5 2PZ 0.49065 6 3S 0.51120 7 3PX 0.17284 8 3PY 0.21659 9 3PZ 0.34581 10 4XX 0.00025 11 4YY 0.00071 12 4ZZ -0.02453 13 4XY 0.01278 14 4XZ 0.00470 15 4YZ 0.00345 16 2 C 1S 1.99192 17 2S 0.71804 18 2PX 0.76546 19 2PY 0.76593 20 2PZ 0.55023 21 3S 0.53748 22 3PX 0.16253 23 3PY 0.23463 24 3PZ 0.38292 25 4XX 0.00027 26 4YY 0.00050 27 4ZZ -0.02447 28 4XY 0.01295 29 4XZ 0.00371 30 4YZ 0.00344 31 3 C 1S 1.99174 32 2S 0.73179 33 2PX 0.77438 34 2PY 0.72461 35 2PZ 0.54814 36 3S 0.38603 37 3PX 0.19476 38 3PY 0.11437 39 3PZ 0.34480 40 4XX 0.00194 41 4YY 0.00371 42 4ZZ -0.02558 43 4XY 0.01768 44 4XZ 0.00340 45 4YZ 0.00958 46 4 C 1S 1.99174 47 2S 0.73179 48 2PX 0.68793 49 2PY 0.81106 50 2PZ 0.54814 51 3S 0.38600 52 3PX 0.06990 53 3PY 0.23923 54 3PZ 0.34475 55 4XX 0.00616 56 4YY 0.00396 57 4ZZ -0.02558 58 4XY 0.01320 59 4XZ 0.00939 60 4YZ 0.00359 61 5 C 1S 1.99192 62 2S 0.71804 63 2PX 0.77779 64 2PY 0.75358 65 2PZ 0.55022 66 3S 0.53748 67 3PX 0.27601 68 3PY 0.12116 69 3PZ 0.38295 70 4XX 0.00175 71 4YY 0.00012 72 4ZZ -0.02447 73 4XY 0.01186 74 4XZ 0.00299 75 4YZ 0.00417 76 6 H 1S 0.52691 77 2S 0.26959 78 3PX 0.00360 79 3PY 0.00726 80 3PZ 0.00198 81 7 H 1S 0.52518 82 2S 0.27211 83 3PX 0.00372 84 3PY 0.00713 85 3PZ 0.00234 86 8 H 1S 0.52514 87 2S 0.25052 88 3PX 0.00929 89 3PY 0.00129 90 3PZ 0.00234 91 9 H 1S 0.50277 92 2S 0.13001 93 3PX 0.00658 94 3PY 0.01296 95 3PZ 0.00564 96 10 H 1S 0.52514 97 2S 0.25052 98 3PX 0.00290 99 3PY 0.00768 100 3PZ 0.00234 101 11 H 1S 0.52518 102 2S 0.27210 103 3PX 0.00907 104 3PY 0.00179 105 3PZ 0.00234 106 12 N 1S 1.99167 107 2S 0.78054 108 2PX 0.84565 109 2PY 0.84763 110 2PZ 0.85530 111 3S 0.89282 112 3PX 0.31730 113 3PY 0.36425 114 3PZ 0.57949 115 4XX 0.00101 116 4YY -0.00215 117 4ZZ -0.02552 118 4XY 0.01332 119 4XZ 0.00752 120 4YZ 0.00370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757754 0.514019 -0.034408 -0.034410 0.514032 0.381139 2 C 0.514019 4.781448 0.544419 -0.035870 -0.018868 -0.034055 3 C -0.034408 0.544419 4.712271 -0.053574 -0.035875 0.004482 4 C -0.034410 -0.035870 -0.053574 4.712220 0.544406 0.004482 5 C 0.514032 -0.018868 -0.035875 0.544406 4.781480 -0.034054 6 H 0.381139 -0.034055 0.004482 0.004482 -0.034054 0.496680 7 H -0.026776 0.384654 -0.034456 0.000292 0.003883 -0.004559 8 H 0.003234 -0.024927 0.382040 0.003086 0.000146 -0.000107 9 H -0.000053 0.003909 -0.027774 -0.027774 0.003909 0.000013 10 H 0.003234 0.000146 0.003086 0.382040 -0.024928 -0.000107 11 H -0.026771 0.003883 0.000292 -0.034455 0.384652 -0.004558 12 N -0.042665 -0.013221 0.360832 0.360833 -0.013214 -0.000012 7 8 9 10 11 12 1 C -0.026776 0.003234 -0.000053 0.003234 -0.026771 -0.042665 2 C 0.384654 -0.024927 0.003909 0.000146 0.003883 -0.013221 3 C -0.034456 0.382040 -0.027774 0.003086 0.000292 0.360832 4 C 0.000292 0.003086 -0.027774 0.382040 -0.034455 0.360833 5 C 0.003883 0.000146 0.003909 -0.024928 0.384652 -0.013214 6 H -0.004559 -0.000107 0.000013 -0.000107 -0.004558 -0.000012 7 H 0.487357 -0.003085 -0.000105 0.000009 -0.000109 0.003386 8 H -0.003085 0.473732 -0.004805 -0.000135 0.000009 -0.040615 9 H -0.000105 -0.004805 0.358352 -0.004805 -0.000105 0.357205 10 H 0.000009 -0.000135 -0.004805 0.473734 -0.003085 -0.040614 11 H -0.000109 0.000009 -0.000105 -0.003085 0.487340 0.003386 12 N 0.003386 -0.040615 0.357205 -0.040614 0.003386 6.537224 Mulliken atomic charges: 1 1 C -0.008330 2 C -0.105535 3 C 0.178665 4 C 0.178723 5 C -0.105570 6 H 0.190657 7 H 0.189510 8 H 0.211427 9 H 0.342032 10 H 0.211425 11 H 0.189522 12 N -0.472524 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.182327 2 C 0.083974 3 C 0.390091 4 C 0.390148 5 C 0.083953 12 N -0.130493 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 840.0478 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1778 Y= 9.5682 Z= -0.0032 Tot= 9.6404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4790 YY= 0.8106 ZZ= -35.4043 XY= 3.6614 XZ= 0.0033 YZ= -0.0168 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4547 YY= 18.8348 ZZ= -17.3801 XY= 3.6614 XZ= 0.0033 YZ= -0.0168 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8964 YYY= -42.3752 ZZZ= 0.0512 XYY= 11.1792 XXY= -28.5847 XXZ= 0.0089 XZZ= -0.9024 YZZ= -57.0536 YYZ= -0.0419 XYZ= 0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -197.9217 YYYY= -339.6264 ZZZZ= -34.0052 XXXY= 9.2244 XXXZ= -0.0170 YYYX= 39.0525 YYYZ= -0.0697 ZZZX= -0.0403 ZZZY= 0.1613 XXYY= -103.7708 XXZZ= -53.1907 YYZZ= -143.9309 XXYZ= 0.0200 YYXZ= -0.0068 ZZXY= -0.4350 N-N= 2.159905297613D+02 E-N=-9.985043875553D+02 KE= 2.461912947810D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.636902 21.955747 2 O -10.458055 15.881376 3 O -10.458044 15.880047 4 O -10.418096 15.880708 5 O -10.408220 15.879656 6 O -10.408206 15.881266 7 O -1.214033 1.925879 8 O -1.026313 1.624790 9 O -0.993196 1.710559 10 O -0.864099 1.613283 11 O -0.859798 1.633196 12 O -0.790129 1.277637 13 O -0.705955 1.536537 14 O -0.699541 1.384566 15 O -0.665875 1.246172 16 O -0.650807 1.253541 17 O -0.640643 1.272512 18 O -0.577356 1.412633 19 O -0.574359 1.435231 20 O -0.508474 1.240224 21 O -0.478856 1.170087 22 V -0.258426 1.578066 23 V -0.220317 1.413789 24 V -0.128148 1.051139 25 V -0.073160 1.755281 26 V -0.059824 1.099477 27 V -0.043442 1.025817 28 V -0.035303 1.469467 29 V -0.004956 1.370324 30 V 0.012025 1.303533 31 V 0.061334 1.531617 32 V 0.081754 1.730821 33 V 0.099279 1.592667 34 V 0.105232 1.608986 35 V 0.227839 1.389271 36 V 0.253622 1.890052 37 V 0.310499 1.989800 38 V 0.321574 2.108227 39 V 0.344966 2.347134 40 V 0.362176 2.142758 41 V 0.383780 1.979072 42 V 0.387870 2.138751 43 V 0.397562 2.044975 44 V 0.402594 2.230705 45 V 0.410194 2.004712 46 V 0.431230 2.385247 47 V 0.457056 2.143295 48 V 0.490033 2.277576 49 V 0.590506 2.572847 50 V 0.605679 2.749055 51 V 0.611254 2.489738 52 V 0.622669 2.475121 53 V 0.632035 2.555837 54 V 0.648757 2.414468 55 V 0.703531 2.649099 56 V 0.718888 2.443786 57 V 0.761301 2.395938 58 V 0.787745 2.633543 59 V 0.864905 2.103302 60 V 0.901821 2.262629 61 V 0.945490 2.191062 62 V 0.961155 2.311225 63 V 1.019037 2.410590 64 V 1.053055 2.375071 65 V 1.056050 2.390363 66 V 1.171239 2.512537 67 V 1.172927 2.514304 68 V 1.195832 2.565262 69 V 1.197168 2.560601 70 V 1.229369 2.504637 71 V 1.274516 2.701110 72 V 1.491817 2.802257 73 V 1.524111 2.923335 74 V 1.552982 3.147065 75 V 1.679509 3.315462 76 V 1.681476 3.307402 77 V 1.745863 3.337113 78 V 1.758032 3.034978 79 V 1.763702 3.217058 80 V 1.765307 3.038582 81 V 1.776724 3.354668 82 V 1.816959 2.999406 83 V 1.876122 3.521530 84 V 1.911557 3.632743 85 V 2.068966 3.530738 86 V 2.082173 3.568459 87 V 2.136300 3.542404 88 V 2.158577 3.273194 89 V 2.164803 3.581254 90 V 2.196000 3.328975 91 V 2.201637 3.533092 92 V 2.208066 3.340280 93 V 2.225432 3.617542 94 V 2.229171 3.865986 95 V 2.264285 4.057382 96 V 2.264872 3.995288 97 V 2.279208 3.955506 98 V 2.361770 3.925002 99 V 2.393715 3.605532 100 V 2.398311 3.622077 101 V 2.453152 3.968654 102 V 2.575828 3.863482 103 V 2.604226 4.211699 104 V 2.617267 4.348390 105 V 2.831686 4.509124 106 V 2.858123 4.520176 107 V 2.908058 5.108209 108 V 3.031087 5.214521 109 V 3.031737 4.841039 110 V 3.043130 4.924199 111 V 3.171883 5.103143 112 V 3.283551 5.580986 113 V 3.321817 5.440354 114 V 3.754472 6.116122 115 V 3.864269 10.122736 116 V 3.948336 10.123558 117 V 3.982491 10.171010 118 V 4.136742 9.763986 119 V 4.223035 9.849122 120 V 4.576032 9.877988 Total kinetic energy from orbitals= 2.461912947810D+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: NC5H6_POP_AVC Storage needed: 43764 in NPA, 58119 in NBO (1703935184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99913 -10.27366 2 C 1 S Val( 2S) 0.99098 -0.39719 3 C 1 S Ryd( 3S) 0.00058 0.96777 4 C 1 S Ryd( 4S) 0.00003 3.85150 5 C 1 px Val( 2p) 1.09163 -0.24726 6 C 1 px Ryd( 3p) 0.00471 0.60967 7 C 1 py Val( 2p) 1.18354 -0.26094 8 C 1 py Ryd( 3p) 0.00568 0.81854 9 C 1 pz Val( 2p) 0.84314 -0.30727 10 C 1 pz Ryd( 3p) 0.00009 0.42492 11 C 1 dxy Ryd( 3d) 0.00073 2.32767 12 C 1 dxz Ryd( 3d) 0.00047 1.71610 13 C 1 dyz Ryd( 3d) 0.00049 1.69271 14 C 1 dx2y2 Ryd( 3d) 0.00071 2.26545 15 C 1 dz2 Ryd( 3d) 0.00038 2.13872 16 C 2 S Cor( 1S) 1.99912 -10.26443 17 C 2 S Val( 2S) 0.98864 -0.39723 18 C 2 S Ryd( 3S) 0.00068 0.97774 19 C 2 S Ryd( 4S) 0.00002 3.85868 20 C 2 px Val( 2p) 1.10528 -0.25320 21 C 2 px Ryd( 3p) 0.00441 0.61027 22 C 2 py Val( 2p) 1.18056 -0.26672 23 C 2 py Ryd( 3p) 0.00543 0.81513 24 C 2 pz Val( 2p) 0.95419 -0.31078 25 C 2 pz Ryd( 3p) 0.00024 0.42472 26 C 2 dxy Ryd( 3d) 0.00070 2.35126 27 C 2 dxz Ryd( 3d) 0.00035 1.72069 28 C 2 dyz Ryd( 3d) 0.00051 1.70242 29 C 2 dx2y2 Ryd( 3d) 0.00058 2.26848 30 C 2 dz2 Ryd( 3d) 0.00039 2.13829 31 C 3 S Cor( 1S) 1.99918 -10.32286 32 C 3 S Val( 2S) 0.95217 -0.40568 33 C 3 S Ryd( 3S) 0.00159 0.76066 34 C 3 S Ryd( 4S) 0.00008 3.79136 35 C 3 px Val( 2p) 1.16085 -0.27746 36 C 3 px Ryd( 3p) 0.00621 0.83646 37 C 3 py Val( 2p) 0.90493 -0.23509 38 C 3 py Ryd( 3p) 0.00608 0.39995 39 C 3 pz Val( 2p) 0.89277 -0.33293 40 C 3 pz Ryd( 3p) 0.00124 0.38491 41 C 3 dxy Ryd( 3d) 0.00115 2.21319 42 C 3 dxz Ryd( 3d) 0.00057 1.67250 43 C 3 dyz Ryd( 3d) 0.00092 1.72801 44 C 3 dx2y2 Ryd( 3d) 0.00090 2.37113 45 C 3 dz2 Ryd( 3d) 0.00043 2.12808 46 C 4 S Cor( 1S) 1.99918 -10.32286 47 C 4 S Val( 2S) 0.95216 -0.40568 48 C 4 S Ryd( 3S) 0.00159 0.76068 49 C 4 S Ryd( 4S) 0.00008 3.79134 50 C 4 px Val( 2p) 0.86364 -0.22865 51 C 4 px Ryd( 3p) 0.00557 0.48285 52 C 4 py Val( 2p) 1.20215 -0.28390 53 C 4 py Ryd( 3p) 0.00672 0.75358 54 C 4 pz Val( 2p) 0.89273 -0.33292 55 C 4 pz Ryd( 3p) 0.00124 0.38494 56 C 4 dxy Ryd( 3d) 0.00070 2.31824 57 C 4 dxz Ryd( 3d) 0.00099 1.72197 58 C 4 dyz Ryd( 3d) 0.00051 1.67853 59 C 4 dx2y2 Ryd( 3d) 0.00136 2.26608 60 C 4 dz2 Ryd( 3d) 0.00043 2.12807 61 C 5 S Cor( 1S) 1.99912 -10.26444 62 C 5 S Val( 2S) 0.98865 -0.39724 63 C 5 S Ryd( 3S) 0.00068 0.97769 64 C 5 S Ryd( 4S) 0.00002 3.85875 65 C 5 px Val( 2p) 1.23713 -0.27130 66 C 5 px Ryd( 3p) 0.00559 0.92454 67 C 5 py Val( 2p) 1.04870 -0.24862 68 C 5 py Ryd( 3p) 0.00425 0.50085 69 C 5 pz Val( 2p) 0.95419 -0.31078 70 C 5 pz Ryd( 3p) 0.00024 0.42471 71 C 5 dxy Ryd( 3d) 0.00069 2.25121 72 C 5 dxz Ryd( 3d) 0.00054 1.68998 73 C 5 dyz Ryd( 3d) 0.00032 1.73312 74 C 5 dx2y2 Ryd( 3d) 0.00058 2.36850 75 C 5 dz2 Ryd( 3d) 0.00039 2.13829 76 H 6 S Val( 1S) 0.70717 -0.06365 77 H 6 S Ryd( 2S) 0.00057 0.39408 78 H 6 px Ryd( 2p) 0.00015 2.47013 79 H 6 py Ryd( 2p) 0.00034 2.71710 80 H 6 pz Ryd( 2p) 0.00006 2.04417 81 H 7 S Val( 1S) 0.70178 -0.06348 82 H 7 S Ryd( 2S) 0.00048 0.39270 83 H 7 px Ryd( 2p) 0.00015 2.47645 84 H 7 py Ryd( 2p) 0.00033 2.70564 85 H 7 pz Ryd( 2p) 0.00008 2.04663 86 H 8 S Val( 1S) 0.71396 -0.09387 87 H 8 S Ryd( 2S) 0.00053 0.36567 88 H 8 px Ryd( 2p) 0.00046 2.82554 89 H 8 py Ryd( 2p) 0.00003 2.31333 90 H 8 pz Ryd( 2p) 0.00008 2.02040 91 H 9 S Val( 1S) 0.51476 -0.05926 92 H 9 S Ryd( 2S) 0.00143 0.36244 93 H 9 px Ryd( 2p) 0.00025 2.44257 94 H 9 py Ryd( 2p) 0.00050 2.70079 95 H 9 pz Ryd( 2p) 0.00027 2.02729 96 H 10 S Val( 1S) 0.71396 -0.09387 97 H 10 S Ryd( 2S) 0.00053 0.36567 98 H 10 px Ryd( 2p) 0.00012 2.41945 99 H 10 py Ryd( 2p) 0.00037 2.71943 100 H 10 pz Ryd( 2p) 0.00008 2.02040 101 H 11 S Val( 1S) 0.70178 -0.06347 102 H 11 S Ryd( 2S) 0.00048 0.39269 103 H 11 px Ryd( 2p) 0.00042 2.84431 104 H 11 py Ryd( 2p) 0.00005 2.33778 105 H 11 pz Ryd( 2p) 0.00008 2.04663 106 N 12 S Cor( 1S) 1.99937 -14.46168 107 N 12 S Val( 2S) 1.25144 -0.77660 108 N 12 S Ryd( 3S) 0.00022 1.20580 109 N 12 S Ryd( 4S) 0.00002 3.75706 110 N 12 px Val( 2p) 1.35034 -0.48690 111 N 12 px Ryd( 3p) 0.00230 0.92603 112 N 12 py Val( 2p) 1.41381 -0.49228 113 N 12 py Ryd( 3p) 0.00331 1.09077 114 N 12 pz Val( 2p) 1.45190 -0.48745 115 N 12 pz Ryd( 3p) 0.00050 0.55152 116 N 12 dxy Ryd( 3d) 0.00067 2.43630 117 N 12 dxz Ryd( 3d) 0.00074 1.69415 118 N 12 dyz Ryd( 3d) 0.00045 1.66463 119 N 12 dx2y2 Ryd( 3d) 0.00057 2.35705 120 N 12 dz2 Ryd( 3d) 0.00052 2.10549 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.12229 1.99913 4.10930 0.01386 6.12229 C 2 -0.24110 1.99912 4.22866 0.01332 6.24110 C 3 0.07094 1.99918 3.91072 0.01916 5.92906 C 4 0.07097 1.99918 3.91069 0.01916 5.92903 C 5 -0.24111 1.99912 4.22868 0.01331 6.24111 H 6 0.29171 0.00000 0.70717 0.00113 0.70829 H 7 0.29719 0.00000 0.70178 0.00103 0.70281 H 8 0.28494 0.00000 0.71396 0.00110 0.71506 H 9 0.48278 0.00000 0.51476 0.00246 0.51722 H 10 0.28494 0.00000 0.71396 0.00110 0.71506 H 11 0.29720 0.00000 0.70178 0.00103 0.70280 N 12 -0.47616 1.99937 5.46749 0.00929 7.47616 ======================================================================= * Total * 1.00000 11.99510 29.90894 0.09596 42.00000 Natural Population -------------------------------------------------------- Core 11.99510 ( 99.9592% of 12) Valence 29.90894 ( 99.6965% of 30) Natural Minimal Basis 41.90404 ( 99.7715% of 42) Natural Rydberg Basis 0.09596 ( 0.2285% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.99)2p( 3.12)3p( 0.01) C 2 [core]2S( 0.99)2p( 3.24)3p( 0.01) C 3 [core]2S( 0.95)2p( 2.96)3p( 0.01) C 4 [core]2S( 0.95)2p( 2.96)3p( 0.01) C 5 [core]2S( 0.99)2p( 3.24)3p( 0.01) H 6 1S( 0.71) H 7 1S( 0.70) H 8 1S( 0.71) H 9 1S( 0.51) H 10 1S( 0.71) H 11 1S( 0.70) N 12 [core]2S( 1.25)2p( 4.22)3p( 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 39.15214 2.84786 6 12 0 3 3 3 0.47 2(2) 1.90 39.15214 2.84786 6 12 0 3 3 3 0.47 3(1) 1.80 39.52447 2.47553 6 13 0 2 2 3 0.47 4(2) 1.80 39.52449 2.47551 6 13 0 2 2 3 0.47 5(1) 1.70 39.52449 2.47551 6 13 0 2 2 3 0.47 6(2) 1.70 39.52447 2.47553 6 13 0 2 2 3 0.47 7(1) 1.60 40.47156 1.52844 6 14 0 1 1 3 0.41 8(2) 1.60 40.47156 1.52844 6 14 0 1 1 3 0.41 9(1) 1.50 39.76601 2.23399 6 15 0 0 1 5 0.74 10(2) 1.50 40.77818 1.22182 6 15 0 0 0 3 0.47 11(3) 1.50 39.76590 2.23410 6 15 0 0 1 5 0.74 12(4) 1.50 40.77818 1.22182 6 15 0 0 0 3 0.47 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99512 ( 99.959% of 12) Valence Lewis 28.78306 ( 95.944% of 30) ================== ============================ Total Lewis 40.77818 ( 97.091% of 42) ----------------------------------------------------- Valence non-Lewis 1.16107 ( 2.764% of 42) Rydberg non-Lewis 0.06075 ( 0.145% of 42) ================== ============================ Total non-Lewis 1.22182 ( 2.909% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98249) BD ( 1) C 1 - C 2 ( 49.74%) 0.7053* C 1 s( 34.44%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5868 -0.0086 0.0005 0.8084 0.0134 -0.0124 -0.0348 0.0003 0.0000 0.0033 0.0000 0.0000 0.0176 -0.0113 ( 50.26%) 0.7089* C 2 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5893 -0.0066 0.0009 -0.8066 -0.0127 -0.0176 -0.0355 -0.0002 0.0000 -0.0042 0.0000 0.0000 0.0165 -0.0115 2. (1.98249) BD ( 1) C 1 - C 5 ( 49.74%) 0.7053* C 1 s( 34.44%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5868 -0.0086 0.0005 -0.4149 -0.0368 0.6940 -0.0058 -0.0006 0.0000 -0.0136 0.0000 0.0000 -0.0116 -0.0113 ( 50.26%) 0.7089* C 5 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5893 -0.0066 0.0009 0.3879 -0.0244 -0.7074 -0.0287 0.0006 0.0000 -0.0163 0.0000 0.0000 -0.0046 -0.0115 3. (1.54873) BD ( 2) C 1 - C 5 ( 45.72%) 0.6762* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9997 -0.0036 0.0000 0.0034 0.0259 0.0000 0.0000 ( 54.28%) 0.7367* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9997 -0.0080 0.0000 0.0241 -0.0039 0.0000 0.0000 4. (1.98142) BD ( 1) C 1 - H 6 ( 64.64%) 0.8040* C 1 s( 31.08%)p 2.22( 68.89%)d 0.00( 0.03%) 0.0003 -0.5573 -0.0131 0.0007 0.4149 -0.0099 0.7186 -0.0172 -0.0003 0.0000 -0.0132 0.0000 0.0000 0.0076 0.0101 ( 35.36%) 0.5947* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 -0.0121 -0.0210 0.0000 5. (1.98297) BD ( 1) C 2 - C 3 ( 49.58%) 0.7042* C 2 s( 33.48%)p 1.99( 66.47%)d 0.00( 0.05%) 0.0000 0.5785 -0.0119 -0.0002 0.4065 0.0374 0.7057 0.0008 -0.0003 0.0000 0.0132 0.0000 0.0000 -0.0130 -0.0119 ( 50.42%) 0.7100* C 3 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) -0.0001 0.6204 -0.0024 0.0030 -0.3795 0.0263 -0.6852 -0.0206 0.0003 0.0000 0.0172 0.0000 0.0000 -0.0038 -0.0095 6. (1.61451) BD ( 2) C 2 - C 3 ( 52.23%) 0.7227* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9997 -0.0068 0.0000 -0.0042 0.0245 0.0000 0.0000 ( 47.77%) 0.6912* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9995 -0.0175 0.0000 -0.0231 -0.0093 0.0000 0.0000 7. (1.97821) BD ( 1) C 2 - H 7 ( 64.83%) 0.8052* C 2 s( 31.77%)p 2.15( 68.20%)d 0.00( 0.03%) 0.0003 -0.5635 -0.0138 0.0005 -0.4266 0.0121 0.7068 -0.0153 -0.0006 0.0000 0.0128 0.0000 0.0000 0.0052 0.0099 ( 35.17%) 0.5930* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 0.0122 -0.0204 0.0000 8. (1.98153) BD ( 1) C 3 - H 8 ( 64.26%) 0.8016* C 3 s( 33.44%)p 1.99( 66.53%)d 0.00( 0.04%) -0.0004 0.5780 0.0180 -0.0017 0.8119 -0.0256 0.0730 -0.0075 0.0002 0.0000 0.0065 0.0000 0.0000 0.0151 -0.0092 ( 35.74%) 0.5978* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 -0.0246 -0.0006 0.0000 9. (1.98861) BD ( 1) C 3 - N 12 ( 36.68%) 0.6057* C 3 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5294 -0.0335 -0.0013 -0.4400 0.0042 0.7210 0.0626 -0.0006 0.0000 -0.0286 0.0000 0.0000 -0.0126 -0.0179 ( 63.32%) 0.7957* N 12 s( 36.55%)p 1.73( 63.42%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 0.4292 0.0208 -0.6704 0.0096 0.0006 0.0000 -0.0104 0.0000 0.0000 -0.0064 -0.0115 10. (1.98297) BD ( 1) C 4 - C 5 ( 50.42%) 0.7100* C 4 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) -0.0001 0.6204 -0.0024 0.0030 -0.4037 -0.0310 -0.6712 0.0125 0.0003 0.0000 0.0119 0.0000 0.0000 -0.0130 -0.0095 ( 49.58%) 0.7042* C 5 s( 33.48%)p 1.99( 66.47%)d 0.00( 0.05%) 0.0000 0.5785 -0.0119 -0.0002 0.4080 -0.0180 0.7049 0.0328 -0.0003 0.0000 0.0179 0.0000 0.0000 -0.0049 -0.0119 11. (1.98153) BD ( 1) C 4 - H 10 ( 64.26%) 0.8016* C 4 s( 33.44%)p 1.99( 66.53%)d 0.00( 0.04%) -0.0004 0.5780 0.0180 -0.0017 -0.3427 0.0062 0.7397 -0.0259 -0.0006 0.0000 -0.0098 0.0000 0.0000 -0.0132 -0.0092 ( 35.74%) 0.5978* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0117 -0.0216 0.0000 12. (1.98861) BD ( 1) C 4 - N 12 ( 36.68%) 0.6057* C 4 s( 28.14%)p 2.55( 71.73%)d 0.00( 0.13%) 0.0001 -0.5294 0.0335 0.0013 -0.8444 -0.0521 0.0206 -0.0349 -0.0003 0.0000 0.0034 0.0000 0.0000 -0.0310 0.0179 ( 63.32%) 0.7957* N 12 s( 36.56%)p 1.73( 63.42%)d 0.00( 0.03%) 0.0001 -0.6046 0.0037 -0.0006 0.7952 0.0021 -0.0366 -0.0228 0.0003 0.0000 -0.0003 0.0000 0.0000 -0.0122 0.0115 13. (1.82446) BD ( 2) C 4 - N 12 ( 28.55%) 0.5343* C 4 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9991 0.0132 0.0000 0.0392 -0.0109 0.0000 0.0000 ( 71.45%) 0.8453* N 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9999 0.0036 0.0000 -0.0131 -0.0073 0.0000 0.0000 14. (1.97821) BD ( 1) C 5 - H 11 ( 64.83%) 0.8052* C 5 s( 31.77%)p 2.15( 68.20%)d 0.00( 0.03%) 0.0003 -0.5635 -0.0138 0.0005 0.8254 -0.0193 -0.0162 0.0029 0.0003 0.0000 0.0019 0.0000 0.0000 -0.0137 0.0099 ( 35.17%) 0.5930* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0016 -0.0238 0.0004 0.0000 15. (1.98630) BD ( 1) H 9 - N 12 ( 25.41%) 0.5041* H 9 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0064 -0.0171 -0.0296 0.0000 ( 74.59%) 0.8637* N 12 s( 26.83%)p 2.73( 73.15%)d 0.00( 0.02%) -0.0002 0.5179 0.0066 -0.0013 0.4277 -0.0045 0.7406 -0.0078 -0.0003 0.0000 0.0100 0.0000 0.0000 -0.0058 -0.0106 16. (1.99914) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 17. (1.99913) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 18. (1.99918) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99918) CR ( 1) C 4 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 20. (1.99913) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 21. (1.99937) CR ( 1) N 12 s(100.00%) 1.0000 0.0002 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 22. (0.00524) RY*( 1) C 1 s( 1.26%)p72.48( 91.68%)d 5.58( 7.06%) 0.0000 -0.0145 0.1097 0.0199 -0.0181 -0.4784 -0.0313 -0.8286 0.0000 0.0004 -0.2288 0.0002 0.0000 0.1321 0.0286 23. (0.00270) RY*( 2) C 1 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 0.0000 0.0000 0.0000 0.0000 -0.0331 0.8604 0.0191 -0.4968 0.0000 0.0006 -0.0534 0.0000 -0.0001 -0.0926 0.0000 24. (0.00055) RY*( 3) C 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0102 -0.0156 0.0007 0.8619 -0.5068 0.0001 0.0010 25. (0.00015) RY*( 4) C 1 s( 91.71%)p 0.00( 0.24%)d 0.09( 8.05%) 0.0000 0.0053 0.9531 0.0930 0.0114 0.0217 0.0197 0.0375 0.0000 0.0000 0.2219 -0.0002 0.0001 -0.1276 0.1223 26. (0.00010) RY*( 5) C 1 s( 0.00%)p 1.00( 78.76%)d 0.27( 21.24%) 27. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 1.20%)d82.35( 98.80%) 28. (0.00005) RY*( 7) C 1 s( 55.86%)p 0.02( 1.03%)d 0.77( 43.11%) 29. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 21.27%)d 3.70( 78.73%) 30. (0.00001) RY*( 9) C 1 s( 14.16%)p 0.50( 7.08%)d 5.56( 78.76%) 31. (0.00001) RY*(10) C 1 s( 37.04%)p 0.00( 0.01%)d 1.70( 62.96%) 32. (0.00470) RY*( 1) C 2 s( 0.82%)p99.99( 93.00%)d 7.54( 6.18%) 0.0000 -0.0121 0.0897 0.0030 0.0239 0.3908 -0.0243 -0.8810 0.0000 0.0007 0.2310 -0.0001 0.0002 0.0899 0.0192 33. (0.00237) RY*( 2) C 2 s( 0.07%)p99.99( 99.16%)d10.59( 0.77%) 0.0000 -0.0020 0.0199 -0.0181 -0.0312 0.9096 -0.0267 0.4032 0.0000 0.0000 -0.0380 0.0001 0.0000 0.0786 -0.0077 34. (0.00036) RY*( 3) C 2 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0065 0.0799 0.0004 0.8949 0.4390 -0.0006 0.0000 35. (0.00023) RY*( 4) C 2 s( 86.09%)p 0.00( 0.26%)d 0.16( 13.65%) 0.0000 0.0025 0.9253 0.0688 -0.0008 -0.0446 0.0254 -0.0004 0.0000 0.0000 -0.3399 0.0003 0.0000 0.1448 0.0017 36. (0.00020) RY*( 5) C 2 s( 0.00%)p 1.00( 84.52%)d 0.18( 15.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 -0.0025 0.9193 -0.0002 -0.2364 0.3145 -0.0001 -0.0005 37. (0.00007) RY*( 6) C 2 s( 11.97%)p 0.14( 1.66%)d 7.22( 86.37%) 38. (0.00004) RY*( 7) C 2 s( 36.17%)p 0.03( 1.20%)d 1.73( 62.63%) 39. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 40. (0.00001) RY*( 9) C 2 s( 43.22%)p 0.08( 3.57%)d 1.23( 53.21%) 41. (0.00001) RY*(10) C 2 s( 21.69%)p 0.06( 1.24%)d 3.55( 77.08%) 42. (0.00574) RY*( 1) C 3 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0181 0.0048 0.0431 0.8909 -0.0065 0.3480 0.0000 0.0001 0.0028 -0.0001 -0.0002 -0.2876 0.0121 43. (0.00270) RY*( 2) C 3 s( 0.88%)p99.99( 97.06%)d 2.34( 2.06%) 0.0000 0.0152 0.0916 -0.0129 -0.0134 0.3346 0.0585 -0.9247 0.0000 0.0007 -0.1109 0.0000 0.0000 -0.0798 0.0440 44. (0.00186) RY*( 3) C 3 s( 0.00%)p 1.00( 52.30%)d 0.91( 47.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0005 0.0151 0.7231 -0.0003 -0.1646 0.6707 -0.0004 -0.0008 45. (0.00044) RY*( 4) C 3 s( 86.28%)p 0.01( 0.53%)d 0.15( 13.19%) 0.0000 0.0091 0.9283 0.0301 -0.0335 0.0227 0.0283 0.0536 0.0000 0.0000 0.2964 -0.0002 0.0003 0.1944 0.0789 46. (0.00038) RY*( 5) C 3 s( 0.00%)p 1.00( 38.08%)d 1.63( 61.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0004 0.0025 -0.6171 0.0000 0.2823 0.7345 -0.0006 -0.0007 47. (0.00020) RY*( 6) C 3 s( 9.12%)p 0.17( 1.53%)d 9.80( 89.35%) 0.0000 -0.0014 0.2765 0.1215 0.0035 -0.0189 -0.0311 0.1182 0.0000 -0.0001 -0.9383 0.0007 -0.0003 0.0934 -0.0667 48. (0.00007) RY*( 7) C 3 s( 79.28%)p 0.02( 1.30%)d 0.24( 19.41%) 49. (0.00002) RY*( 8) C 3 s( 19.29%)p 0.39( 7.58%)d 3.79( 73.13%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 9.68%)d 9.34( 90.32%) 51. (0.00001) RY*(10) C 3 s( 5.03%)p 0.12( 0.60%)d18.75( 94.37%) 52. (0.00574) RY*( 1) C 4 s( 0.04%)p99.99( 91.67%)d99.99( 8.29%) 0.0000 -0.0087 0.0181 0.0048 -0.0272 -0.1440 0.0341 0.9456 0.0000 -0.0007 0.2504 -0.0001 0.0002 0.1414 0.0121 53. (0.00295) RY*( 2) C 4 s( 0.00%)p 1.00( 52.64%)d 0.90( 47.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0005 -0.0334 0.7248 0.0004 0.6608 0.1921 -0.0003 0.0001 54. (0.00270) RY*( 3) C 4 s( 0.88%)p99.99( 97.06%)d 2.34( 2.06%) 0.0000 0.0152 0.0917 -0.0129 0.0573 -0.9681 0.0177 -0.1725 0.0000 -0.0002 0.0136 0.0000 0.0001 0.1360 0.0440 55. (0.00044) RY*( 4) C 4 s( 86.28%)p 0.01( 0.53%)d 0.15( 13.19%) 0.0000 0.0091 0.9283 0.0302 0.0412 0.0351 -0.0149 0.0465 0.0000 0.0000 -0.0200 -0.0001 -0.0001 -0.3539 0.0789 56. (0.00036) RY*( 5) C 4 s( 0.00%)p 1.00( 37.85%)d 1.64( 62.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0004 -0.0046 -0.6152 0.0001 0.4965 0.6123 -0.0005 -0.0004 57. (0.00020) RY*( 6) C 4 s( 9.12%)p 0.17( 1.53%)d 9.79( 89.35%) 0.0000 -0.0014 0.2765 0.1216 -0.0287 0.1118 -0.0125 0.0428 0.0000 0.0000 -0.5502 0.0006 0.0002 0.7657 -0.0666 58. (0.00007) RY*( 7) C 4 s( 79.29%)p 0.02( 1.30%)d 0.24( 19.41%) 59. (0.00002) RY*( 8) C 4 s( 19.29%)p 0.39( 7.57%)d 3.79( 73.13%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 9.67%)d 9.34( 90.33%) 61. (0.00001) RY*(10) C 4 s( 5.02%)p 0.12( 0.60%)d18.79( 94.37%) 62. (0.00470) RY*( 1) C 5 s( 0.82%)p99.99( 93.00%)d 7.55( 6.18%) 0.0000 -0.0121 0.0896 0.0030 -0.0330 -0.9583 0.0086 -0.1020 0.0000 -0.0002 0.0376 -0.0001 -0.0001 -0.2450 0.0192 63. (0.00237) RY*( 2) C 5 s( 0.07%)p99.99( 99.16%)d10.57( 0.77%) 0.0000 -0.0020 0.0199 -0.0181 -0.0075 -0.1055 -0.0404 0.9893 0.0000 -0.0007 -0.0870 0.0001 0.0000 -0.0064 -0.0077 64. (0.00036) RY*( 3) C 5 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 -0.0334 -0.0004 -0.1143 0.9929 -0.0006 -0.0012 65. (0.00023) RY*( 4) C 5 s( 86.09%)p 0.00( 0.26%)d 0.16( 13.64%) 0.0000 0.0025 0.9253 0.0688 0.0224 0.0219 0.0120 -0.0389 0.0000 0.0000 -0.2953 0.0003 0.0001 0.2219 0.0017 66. (0.00019) RY*( 5) C 5 s( 0.00%)p 1.00( 85.04%)d 0.18( 14.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 -0.0015 0.9222 0.0002 0.3795 0.0747 -0.0002 0.0001 67. (0.00007) RY*( 6) C 5 s( 11.96%)p 0.14( 1.66%)d 7.22( 86.38%) 68. (0.00004) RY*( 7) C 5 s( 36.16%)p 0.03( 1.21%)d 1.73( 62.63%) 69. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 14.91%)d 5.71( 85.09%) 70. (0.00001) RY*( 9) C 5 s( 42.79%)p 0.08( 3.60%)d 1.25( 53.61%) 71. (0.00001) RY*(10) C 5 s( 22.13%)p 0.05( 1.21%)d 3.46( 76.66%) 72. (0.00058) RY*( 1) H 6 s( 99.90%)p 0.00( 0.10%) -0.0010 0.9995 -0.0156 -0.0270 0.0000 73. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 75. (0.00001) RY*( 4) H 6 s( 0.16%)p99.99( 99.84%) 76. (0.00048) RY*( 1) H 7 s( 99.93%)p 0.00( 0.07%) -0.0011 0.9996 -0.0080 -0.0262 0.0000 77. (0.00008) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 7 s( 0.05%)p99.99( 99.95%) 79. (0.00001) RY*( 4) H 7 s( 0.08%)p99.99( 99.92%) 80. (0.00053) RY*( 1) H 8 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 0.0715 -0.0126 0.0000 81. (0.00008) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 82. (0.00003) RY*( 3) H 8 s( 0.05%)p99.99( 99.95%) 83. (0.00001) RY*( 4) H 8 s( 0.53%)p99.99( 99.47%) 84. (0.00145) RY*( 1) H 9 s(100.00%)p 0.00( 0.00%) 0.0066 1.0000 0.0029 0.0050 0.0000 85. (0.00027) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0003 0.0006 1.0000 86. (0.00013) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8660 -0.5000 0.0006 87. (0.00001) RY*( 4) H 9 s( 0.12%)p99.99( 99.88%) 88. (0.00053) RY*( 1) H 10 s( 99.47%)p 0.01( 0.53%) 0.0000 0.9974 -0.0467 0.0556 -0.0001 89. (0.00008) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 90. (0.00002) RY*( 3) H 10 s( 0.35%)p99.99( 99.65%) 91. (0.00002) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 92. (0.00048) RY*( 1) H 11 s( 99.92%)p 0.00( 0.08%) -0.0011 0.9996 -0.0187 -0.0200 0.0000 93. (0.00008) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 94. (0.00005) RY*( 3) H 11 s( 0.05%)p99.99( 99.95%) 95. (0.00001) RY*( 4) H 11 s( 0.08%)p99.99( 99.92%) 96. (0.00346) RY*( 1) N 12 s( 0.37%)p99.99( 86.65%)d34.91( 12.98%) 0.0000 0.0163 0.0582 0.0083 -0.0128 -0.4653 -0.0221 -0.8058 0.0000 0.0004 0.3097 -0.0002 -0.0001 -0.1788 -0.0435 97. (0.00148) RY*( 2) N 12 s( 0.00%)p 1.00( 92.19%)d 0.08( 7.81%) 0.0000 0.0000 0.0000 0.0000 -0.0119 0.8314 0.0069 -0.4801 0.0000 0.0006 0.1397 0.0000 0.0002 0.2420 0.0000 98. (0.00098) RY*( 3) N 12 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0726 0.0007 0.8794 -0.4705 0.0000 0.0010 99. (0.00061) RY*( 4) N 12 s( 0.00%)p 1.00( 82.83%)d 0.21( 17.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 -0.0079 0.9101 0.0000 -0.1346 -0.3920 0.0003 0.0004 100. (0.00015) RY*( 5) N 12 s( 74.76%)p 0.02( 1.51%)d 0.32( 23.74%) 0.0000 0.0073 0.8454 0.1811 -0.0036 0.0612 -0.0062 0.1062 0.0000 0.0000 0.1981 -0.0004 0.0005 -0.1142 0.4302 101. (0.00012) RY*( 6) N 12 s( 0.00%)p 1.00( 7.83%)d11.77( 92.17%) 0.0000 0.0000 0.0001 0.0000 -0.0172 0.2417 0.0099 -0.1396 0.0000 0.0002 -0.4799 0.0000 -0.0007 -0.8315 0.0000 102. (0.00001) RY*( 7) N 12 s( 99.21%)p 0.00( 0.02%)d 0.01( 0.77%) 103. (0.00002) RY*( 8) N 12 s( 7.90%)p 1.37( 10.86%)d10.28( 81.24%) 104. (0.00001) RY*( 9) N 12 s( 17.82%)p 0.05( 0.96%)d 4.56( 81.21%) 105. (0.00000) RY*(10) N 12 s( 0.00%)p 1.00( 16.66%)d 5.00( 83.34%) 106. (0.01390) BD*( 1) C 1 - C 2 ( 50.26%) 0.7089* C 1 s( 34.44%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5868 -0.0086 0.0005 0.8084 0.0134 -0.0124 -0.0348 0.0003 0.0000 0.0033 0.0000 0.0000 0.0176 -0.0113 ( 49.74%) -0.7053* C 2 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5893 -0.0066 0.0009 -0.8066 -0.0127 -0.0176 -0.0355 -0.0002 0.0000 -0.0042 0.0000 0.0000 0.0165 -0.0115 107. (0.01390) BD*( 1) C 1 - C 5 ( 50.26%) 0.7089* C 1 s( 34.44%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 0.5868 -0.0086 0.0005 -0.4149 -0.0368 0.6940 -0.0058 -0.0006 0.0000 -0.0136 0.0000 0.0000 -0.0116 -0.0113 ( 49.74%) -0.7053* C 5 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 0.5893 -0.0066 0.0009 0.3879 -0.0244 -0.7074 -0.0287 0.0006 0.0000 -0.0163 0.0000 0.0000 -0.0046 -0.0115 108. (0.24955) BD*( 2) C 1 - C 5 ( 54.28%) 0.7367* C 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9997 -0.0036 0.0000 0.0034 0.0259 0.0000 0.0000 ( 45.72%) -0.6762* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9997 -0.0080 0.0000 0.0241 -0.0039 0.0000 0.0000 109. (0.01065) BD*( 1) C 1 - H 6 ( 35.36%) 0.5947* C 1 s( 31.08%)p 2.22( 68.89%)d 0.00( 0.03%) -0.0003 0.5573 0.0131 -0.0007 -0.4149 0.0099 -0.7186 0.0172 0.0003 0.0000 0.0132 0.0000 0.0000 -0.0076 -0.0101 ( 64.64%) -0.8040* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0018 0.0121 0.0210 0.0000 110. (0.01344) BD*( 1) C 2 - C 3 ( 50.42%) 0.7100* C 2 s( 33.48%)p 1.99( 66.47%)d 0.00( 0.05%) 0.0000 0.5785 -0.0119 -0.0002 0.4065 0.0374 0.7057 0.0008 -0.0003 0.0000 0.0132 0.0000 0.0000 -0.0130 -0.0119 ( 49.58%) -0.7042* C 3 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) -0.0001 0.6204 -0.0024 0.0030 -0.3795 0.0263 -0.6852 -0.0206 0.0003 0.0000 0.0172 0.0000 0.0000 -0.0038 -0.0095 111. (0.23348) BD*( 2) C 2 - C 3 ( 47.77%) 0.6912* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0006 0.0000 -0.9997 0.0068 0.0000 0.0042 -0.0245 0.0000 0.0000 ( 52.23%) -0.7227* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0006 0.0000 -0.9995 0.0175 0.0000 0.0231 0.0093 0.0000 0.0000 112. (0.00995) BD*( 1) C 2 - H 7 ( 35.17%) 0.5930* C 2 s( 31.77%)p 2.15( 68.20%)d 0.00( 0.03%) -0.0003 0.5635 0.0138 -0.0005 0.4266 -0.0121 -0.7068 0.0153 0.0006 0.0000 -0.0128 0.0000 0.0000 -0.0052 -0.0099 ( 64.83%) -0.8052* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 -0.0122 0.0204 0.0000 113. (0.00962) BD*( 1) C 3 - H 8 ( 35.74%) 0.5978* C 3 s( 33.44%)p 1.99( 66.53%)d 0.00( 0.04%) 0.0004 -0.5780 -0.0180 0.0017 -0.8119 0.0256 -0.0730 0.0075 -0.0002 0.0000 -0.0065 0.0000 0.0000 -0.0151 0.0092 ( 64.26%) -0.8016* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 0.0246 0.0006 0.0000 114. (0.01982) BD*( 1) C 3 - N 12 ( 63.32%) 0.7957* C 3 s( 28.13%)p 2.55( 71.74%)d 0.00( 0.13%) -0.0001 0.5294 -0.0335 -0.0013 -0.4400 0.0042 0.7210 0.0626 -0.0006 0.0000 -0.0286 0.0000 0.0000 -0.0126 -0.0179 ( 36.68%) -0.6057* N 12 s( 36.55%)p 1.73( 63.42%)d 0.00( 0.03%) -0.0001 0.6046 -0.0037 0.0006 0.4292 0.0208 -0.6704 0.0096 0.0006 0.0000 -0.0104 0.0000 0.0000 -0.0064 -0.0115 115. (0.01344) BD*( 1) C 4 - C 5 ( 49.58%) 0.7042* C 4 s( 38.50%)p 1.60( 61.46%)d 0.00( 0.04%) 0.0001 -0.6204 0.0024 -0.0030 0.4037 0.0310 0.6712 -0.0125 -0.0003 0.0000 -0.0119 0.0000 0.0000 0.0130 0.0095 ( 50.42%) -0.7100* C 5 s( 33.48%)p 1.99( 66.47%)d 0.00( 0.05%) 0.0000 -0.5785 0.0119 0.0002 -0.4080 0.0180 -0.7049 -0.0328 0.0003 0.0000 -0.0179 0.0000 0.0000 0.0049 0.0119 116. (0.00962) BD*( 1) C 4 - H 10 ( 35.74%) 0.5978* C 4 s( 33.44%)p 1.99( 66.53%)d 0.00( 0.04%) 0.0004 -0.5780 -0.0180 0.0017 0.3427 -0.0062 -0.7397 0.0259 0.0006 0.0000 0.0098 0.0000 0.0000 0.0132 0.0092 ( 64.26%) -0.8016* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0018 -0.0117 0.0216 0.0000 117. (0.01982) BD*( 1) C 4 - N 12 ( 63.32%) 0.7957* C 4 s( 28.14%)p 2.55( 71.73%)d 0.00( 0.13%) 0.0001 -0.5294 0.0335 0.0013 -0.8444 -0.0521 0.0206 -0.0349 -0.0003 0.0000 0.0034 0.0000 0.0000 -0.0310 0.0179 ( 36.68%) -0.6057* N 12 s( 36.56%)p 1.73( 63.42%)d 0.00( 0.03%) 0.0001 -0.6046 0.0037 -0.0006 0.7952 0.0021 -0.0366 -0.0228 0.0003 0.0000 -0.0003 0.0000 0.0000 -0.0122 0.0115 118. (0.51971) BD*( 2) C 4 - N 12 ( 71.45%) 0.8453* C 4 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9991 0.0132 0.0000 0.0392 -0.0109 0.0000 0.0000 ( 28.55%) -0.5343* N 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0006 0.0000 0.9999 0.0036 0.0000 -0.0131 -0.0073 0.0000 0.0000 119. (0.00994) BD*( 1) C 5 - H 11 ( 35.17%) 0.5930* C 5 s( 31.77%)p 2.15( 68.20%)d 0.00( 0.03%) -0.0003 0.5635 0.0138 -0.0005 -0.8254 0.0193 0.0162 -0.0029 -0.0003 0.0000 -0.0019 0.0000 0.0000 0.0137 -0.0099 ( 64.83%) -0.8052* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0016 0.0238 -0.0004 0.0000 120. (0.01424) BD*( 1) H 9 - N 12 ( 74.59%) 0.8637* H 9 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0064 -0.0171 -0.0296 0.0000 ( 25.41%) -0.5041* N 12 s( 26.83%)p 2.73( 73.15%)d 0.00( 0.02%) -0.0002 0.5179 0.0066 -0.0013 0.4277 -0.0045 0.7406 -0.0078 -0.0003 0.0000 0.0100 0.0000 0.0000 -0.0058 -0.0106 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 0.0 90.0 356.7 3.3 90.0 183.7 3.7 2. BD ( 1) C 1 - C 5 90.0 120.0 90.0 123.3 3.3 90.0 296.3 3.7 3. BD ( 2) C 1 - C 5 90.0 120.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 60.9 90.0 57.9 3.0 90.0 243.4 2.5 6. BD ( 2) C 2 - C 3 90.0 60.9 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 3 - N 12 90.0 121.6 90.0 119.1 2.6 90.0 304.3 2.6 10. BD ( 1) C 4 - C 5 90.0 239.1 90.0 236.6 2.5 90.0 62.1 3.0 12. BD ( 1) C 4 - N 12 90.0 358.4 90.0 0.9 2.6 90.0 175.7 2.6 13. BD ( 2) C 4 - N 12 90.0 358.4 0.0 0.0 90.0 0.0 0.0 90.0 108. BD*( 2) C 1 - C 5 90.0 120.0 0.0 0.0 90.0 0.0 0.0 90.0 111. BD*( 2) C 2 - C 3 90.0 60.9 0.0 0.0 90.0 0.0 0.0 90.0 118. BD*( 2) C 4 - N 12 90.0 358.4 0.0 0.0 90.0 0.0 0.0 90.0 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 - C 2 / 43. RY*( 2) C 3 1.68 1.35 0.043 1. BD ( 1) C 1 - C 2 / 62. RY*( 1) C 5 0.99 1.97 0.040 1. BD ( 1) C 1 - C 2 / 63. RY*( 2) C 5 1.11 1.42 0.036 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 1 - C 5 1.68 1.27 0.041 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 6 0.95 1.21 0.030 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 2 - C 3 1.78 1.27 0.043 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 7 1.21 1.21 0.034 1. BD ( 1) C 1 - C 2 /113. BD*( 1) C 3 - H 8 2.48 1.19 0.049 1. BD ( 1) C 1 - C 2 /119. BD*( 1) C 5 - H 11 2.18 1.21 0.046 2. BD ( 1) C 1 - C 5 / 32. RY*( 1) C 2 0.99 1.97 0.040 2. BD ( 1) C 1 - C 5 / 33. RY*( 2) C 2 1.11 1.42 0.036 2. BD ( 1) C 1 - C 5 / 54. RY*( 3) C 4 1.68 1.35 0.043 2. BD ( 1) C 1 - C 5 /106. BD*( 1) C 1 - C 2 1.68 1.27 0.041 2. BD ( 1) C 1 - C 5 /109. BD*( 1) C 1 - H 6 0.95 1.21 0.030 2. BD ( 1) C 1 - C 5 /112. BD*( 1) C 2 - H 7 2.18 1.21 0.046 2. BD ( 1) C 1 - C 5 /115. BD*( 1) C 4 - C 5 1.78 1.27 0.043 2. BD ( 1) C 1 - C 5 /116. BD*( 1) C 4 - H 10 2.48 1.19 0.049 2. BD ( 1) C 1 - C 5 /119. BD*( 1) C 5 - H 11 1.21 1.21 0.034 3. BD ( 2) C 1 - C 5 / 36. RY*( 5) C 2 1.07 1.04 0.034 3. BD ( 2) C 1 - C 5 / 56. RY*( 5) C 4 1.49 1.64 0.050 3. BD ( 2) C 1 - C 5 /111. BD*( 2) C 2 - C 3 16.09 0.27 0.062 3. BD ( 2) C 1 - C 5 /118. BD*( 2) C 4 - N 12 47.09 0.20 0.089 4. BD ( 1) C 1 - H 6 / 32. RY*( 1) C 2 1.09 1.79 0.039 4. BD ( 1) C 1 - H 6 / 62. RY*( 1) C 5 1.09 1.79 0.039 4. BD ( 1) C 1 - H 6 /106. BD*( 1) C 1 - C 2 0.75 1.08 0.026 4. BD ( 1) C 1 - H 6 /107. BD*( 1) C 1 - C 5 0.75 1.08 0.026 4. BD ( 1) C 1 - H 6 /110. BD*( 1) C 2 - C 3 3.73 1.09 0.057 4. BD ( 1) C 1 - H 6 /115. BD*( 1) C 4 - C 5 3.73 1.09 0.057 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 0.84 2.01 0.037 5. BD ( 1) C 2 - C 3 / 23. RY*( 2) C 1 1.43 1.44 0.041 5. BD ( 1) C 2 - C 3 / 96. RY*( 1) N 12 0.66 2.36 0.035 5. BD ( 1) C 2 - C 3 / 97. RY*( 2) N 12 1.06 1.94 0.041 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - C 2 1.83 1.29 0.043 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 6 2.01 1.24 0.045 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 1.02 1.24 0.032 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - H 8 1.27 1.21 0.035 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - N 12 0.80 1.20 0.028 5. BD ( 1) C 2 - C 3 /120. BD*( 1) H 9 - N 12 2.64 1.17 0.050 6. BD ( 2) C 2 - C 3 / 26. RY*( 5) C 1 1.11 1.12 0.035 6. BD ( 2) C 2 - C 3 / 99. RY*( 4) N 12 1.21 1.17 0.037 6. BD ( 2) C 2 - C 3 /108. BD*( 2) C 1 - C 5 20.70 0.30 0.073 6. BD ( 2) C 2 - C 3 /111. BD*( 2) C 2 - C 3 1.31 0.29 0.018 6. BD ( 2) C 2 - C 3 /118. BD*( 2) C 4 - N 12 15.41 0.22 0.054 7. BD ( 1) C 2 - H 7 / 22. RY*( 1) C 1 1.17 1.80 0.041 7. BD ( 1) C 2 - H 7 / 42. RY*( 1) C 3 1.00 1.67 0.037 7. BD ( 1) C 2 - H 7 /106. BD*( 1) C 1 - C 2 0.97 1.08 0.029 7. BD ( 1) C 2 - H 7 /107. BD*( 1) C 1 - C 5 3.46 1.08 0.055 7. BD ( 1) C 2 - H 7 /110. BD*( 1) C 2 - C 3 0.87 1.09 0.027 7. BD ( 1) C 2 - H 7 /114. BD*( 1) C 3 - N 12 4.92 0.99 0.062 8. BD ( 1) C 3 - H 8 / 32. RY*( 1) C 2 1.30 1.82 0.044 8. BD ( 1) C 3 - H 8 / 96. RY*( 1) N 12 0.96 2.18 0.041 8. BD ( 1) C 3 - H 8 /106. BD*( 1) C 1 - C 2 3.31 1.12 0.054 8. BD ( 1) C 3 - H 8 /110. BD*( 1) C 2 - C 3 1.18 1.12 0.032 8. BD ( 1) C 3 - H 8 /117. BD*( 1) C 4 - N 12 5.21 1.02 0.065 9. BD ( 1) C 3 - N 12 / 33. RY*( 2) C 2 1.33 1.58 0.041 9. BD ( 1) C 3 - N 12 / 52. RY*( 1) C 4 2.00 2.02 0.057 9. BD ( 1) C 3 - N 12 / 54. RY*( 3) C 4 0.97 1.51 0.034 9. BD ( 1) C 3 - N 12 /110. BD*( 1) C 2 - C 3 0.89 1.43 0.032 9. BD ( 1) C 3 - N 12 /112. BD*( 1) C 2 - H 7 1.46 1.37 0.040 9. BD ( 1) C 3 - N 12 /116. BD*( 1) C 4 - H 10 1.30 1.35 0.037 9. BD ( 1) C 3 - N 12 /117. BD*( 1) C 4 - N 12 2.11 1.33 0.047 9. BD ( 1) C 3 - N 12 /120. BD*( 1) H 9 - N 12 0.74 1.31 0.028 10. BD ( 1) C 4 - C 5 / 22. RY*( 1) C 1 0.84 2.01 0.037 10. BD ( 1) C 4 - C 5 / 23. RY*( 2) C 1 1.43 1.44 0.041 10. BD ( 1) C 4 - C 5 / 96. RY*( 1) N 12 0.66 2.36 0.035 10. BD ( 1) C 4 - C 5 / 97. RY*( 2) N 12 1.07 1.94 0.041 10. BD ( 1) C 4 - C 5 /107. BD*( 1) C 1 - C 5 1.83 1.29 0.043 10. BD ( 1) C 4 - C 5 /109. BD*( 1) C 1 - H 6 2.01 1.24 0.045 10. BD ( 1) C 4 - C 5 /116. BD*( 1) C 4 - H 10 1.27 1.21 0.035 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - N 12 0.80 1.20 0.028 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 11 1.02 1.24 0.032 10. BD ( 1) C 4 - C 5 /120. BD*( 1) H 9 - N 12 2.65 1.17 0.050 11. BD ( 1) C 4 - H 10 / 62. RY*( 1) C 5 1.30 1.82 0.044 11. BD ( 1) C 4 - H 10 / 96. RY*( 1) N 12 0.96 2.18 0.041 11. BD ( 1) C 4 - H 10 /107. BD*( 1) C 1 - C 5 3.31 1.12 0.054 11. BD ( 1) C 4 - H 10 /114. BD*( 1) C 3 - N 12 5.21 1.02 0.065 11. BD ( 1) C 4 - H 10 /115. BD*( 1) C 4 - C 5 1.18 1.12 0.032 12. BD ( 1) C 4 - N 12 / 42. RY*( 1) C 3 2.00 2.02 0.057 12. BD ( 1) C 4 - N 12 / 43. RY*( 2) C 3 0.97 1.51 0.034 12. BD ( 1) C 4 - N 12 / 63. RY*( 2) C 5 1.33 1.58 0.041 12. BD ( 1) C 4 - N 12 /113. BD*( 1) C 3 - H 8 1.30 1.35 0.037 12. BD ( 1) C 4 - N 12 /114. BD*( 1) C 3 - N 12 2.11 1.33 0.047 12. BD ( 1) C 4 - N 12 /115. BD*( 1) C 4 - C 5 0.89 1.43 0.032 12. BD ( 1) C 4 - N 12 /119. BD*( 1) C 5 - H 11 1.46 1.38 0.040 12. BD ( 1) C 4 - N 12 /120. BD*( 1) H 9 - N 12 0.74 1.31 0.028 13. BD ( 2) C 4 - N 12 / 44. RY*( 3) C 3 2.48 1.58 0.059 13. BD ( 2) C 4 - N 12 / 66. RY*( 5) C 5 0.72 1.15 0.027 13. BD ( 2) C 4 - N 12 /108. BD*( 2) C 1 - C 5 6.98 0.40 0.048 13. BD ( 2) C 4 - N 12 /111. BD*( 2) C 2 - C 3 20.54 0.39 0.081 14. BD ( 1) C 5 - H 11 / 22. RY*( 1) C 1 1.17 1.80 0.041 14. BD ( 1) C 5 - H 11 / 52. RY*( 1) C 4 1.00 1.67 0.037 14. BD ( 1) C 5 - H 11 /106. BD*( 1) C 1 - C 2 3.46 1.08 0.055 14. BD ( 1) C 5 - H 11 /107. BD*( 1) C 1 - C 5 0.97 1.08 0.029 14. BD ( 1) C 5 - H 11 /115. BD*( 1) C 4 - C 5 0.87 1.09 0.027 14. BD ( 1) C 5 - H 11 /117. BD*( 1) C 4 - N 12 4.91 0.99 0.062 15. BD ( 1) H 9 - N 12 / 42. RY*( 1) C 3 1.25 1.85 0.043 15. BD ( 1) H 9 - N 12 / 52. RY*( 1) C 4 1.25 1.85 0.043 15. BD ( 1) H 9 - N 12 /110. BD*( 1) C 2 - C 3 2.95 1.26 0.054 15. BD ( 1) H 9 - N 12 /115. BD*( 1) C 4 - C 5 2.95 1.26 0.054 16. CR ( 1) C 1 / 33. RY*( 2) C 2 1.71 10.79 0.121 16. CR ( 1) C 1 / 63. RY*( 2) C 5 1.71 10.79 0.121 16. CR ( 1) C 1 / 72. RY*( 1) H 6 0.55 10.66 0.069 16. CR ( 1) C 1 /110. BD*( 1) C 2 - C 3 0.63 10.64 0.074 16. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.60 10.58 0.072 16. CR ( 1) C 1 /115. BD*( 1) C 4 - C 5 0.63 10.64 0.074 16. CR ( 1) C 1 /119. BD*( 1) C 5 - H 11 0.60 10.58 0.072 17. CR ( 1) C 2 / 23. RY*( 2) C 1 1.65 10.78 0.119 17. CR ( 1) C 2 / 42. RY*( 1) C 3 0.74 11.22 0.081 17. CR ( 1) C 2 / 43. RY*( 2) C 3 0.91 10.71 0.088 17. CR ( 1) C 2 / 76. RY*( 1) H 7 0.56 10.65 0.069 17. CR ( 1) C 2 /107. BD*( 1) C 1 - C 5 0.65 10.63 0.075 17. CR ( 1) C 2 /109. BD*( 1) C 1 - H 6 0.54 10.57 0.067 17. CR ( 1) C 2 /113. BD*( 1) C 3 - H 8 0.71 10.55 0.077 17. CR ( 1) C 2 /114. BD*( 1) C 3 - N 12 0.53 10.53 0.067 18. CR ( 1) C 3 / 33. RY*( 2) C 2 1.54 10.84 0.115 18. CR ( 1) C 3 / 80. RY*( 1) H 8 0.57 10.69 0.069 18. CR ( 1) C 3 / 97. RY*( 2) N 12 0.60 11.34 0.074 18. CR ( 1) C 3 /106. BD*( 1) C 1 - C 2 0.65 10.69 0.075 18. CR ( 1) C 3 /110. BD*( 1) C 2 - C 3 0.63 10.69 0.073 18. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.52 10.63 0.067 18. CR ( 1) C 3 /117. BD*( 1) C 4 - N 12 1.33 10.59 0.106 18. CR ( 1) C 3 /120. BD*( 1) H 9 - N 12 0.69 10.57 0.077 19. CR ( 1) C 4 / 63. RY*( 2) C 5 1.54 10.84 0.115 19. CR ( 1) C 4 / 88. RY*( 1) H 10 0.57 10.69 0.069 19. CR ( 1) C 4 / 97. RY*( 2) N 12 0.60 11.34 0.074 19. CR ( 1) C 4 /107. BD*( 1) C 1 - C 5 0.65 10.69 0.075 19. CR ( 1) C 4 /114. BD*( 1) C 3 - N 12 1.33 10.59 0.106 19. CR ( 1) C 4 /115. BD*( 1) C 4 - C 5 0.63 10.69 0.073 19. CR ( 1) C 4 /119. BD*( 1) C 5 - H 11 0.52 10.63 0.067 19. CR ( 1) C 4 /120. BD*( 1) H 9 - N 12 0.69 10.57 0.077 20. CR ( 1) C 5 / 23. RY*( 2) C 1 1.65 10.78 0.119 20. CR ( 1) C 5 / 52. RY*( 1) C 4 0.74 11.22 0.081 20. CR ( 1) C 5 / 54. RY*( 3) C 4 0.91 10.71 0.088 20. CR ( 1) C 5 / 92. RY*( 1) H 11 0.56 10.65 0.069 20. CR ( 1) C 5 /106. BD*( 1) C 1 - C 2 0.65 10.63 0.075 20. CR ( 1) C 5 /109. BD*( 1) C 1 - H 6 0.54 10.57 0.067 20. CR ( 1) C 5 /116. BD*( 1) C 4 - H 10 0.71 10.55 0.077 20. CR ( 1) C 5 /117. BD*( 1) C 4 - N 12 0.53 10.53 0.067 21. CR ( 1) N 12 / 43. RY*( 2) C 3 2.41 14.91 0.169 21. CR ( 1) N 12 / 54. RY*( 3) C 4 2.41 14.91 0.169 108. BD*( 2) C 1 - C 5 / 26. RY*( 5) C 1 1.50 0.82 0.089 108. BD*( 2) C 1 - C 5 / 66. RY*( 5) C 5 1.45 0.75 0.083 111. BD*( 2) C 2 - C 3 / 36. RY*( 5) C 2 1.46 0.77 0.087 111. BD*( 2) C 2 - C 3 / 46. RY*( 5) C 3 1.10 1.37 0.101 118. BD*( 2) C 4 - N 12 / 53. RY*( 2) C 4 3.76 1.25 0.120 118. BD*( 2) C 4 - N 12 / 66. RY*( 5) C 5 0.90 0.83 0.048 118. BD*( 2) C 4 - N 12 / 98. RY*( 3) N 12 0.88 1.95 0.072 118. BD*( 2) C 4 - N 12 / 99. RY*( 4) N 12 1.49 0.95 0.066 118. BD*( 2) C 4 - N 12 /108. BD*( 2) C 1 - C 5 50.27 0.08 0.090 118. BD*( 2) C 4 - N 12 /111. BD*( 2) C 2 - C 3 31.23 0.07 0.068 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6N) 1. BD ( 1) C 1 - C 2 1.98249 -0.90376 113(v),119(v),110(g),43(v) 107(g),112(g),63(v),62(v) 109(g) 2. BD ( 1) C 1 - C 5 1.98249 -0.90376 116(v),112(v),115(g),54(v) 106(g),119(g),33(v),32(v) 109(g) 3. BD ( 2) C 1 - C 5 1.54873 -0.44891 118(v),111(v),56(v),36(v) 4. BD ( 1) C 1 - H 6 1.98142 -0.71809 110(v),115(v),32(v),62(v) 106(g),107(g) 5. BD ( 1) C 2 - C 3 1.98297 -0.92656 120(v),109(v),106(g),23(v) 113(g),97(v),112(g),22(v) 114(g),96(v) 6. BD ( 2) C 2 - C 3 1.61451 -0.46668 108(v),118(v),99(v),111(g) 26(v) 7. BD ( 1) C 2 - H 7 1.97821 -0.71849 114(v),107(v),22(v),42(v) 106(g),110(g) 8. BD ( 1) C 3 - H 8 1.98153 -0.75111 117(v),106(v),32(v),110(g) 96(v) 9. BD ( 1) C 3 - N 12 1.98861 -1.06558 117(g),52(v),112(v),33(v) 116(v),54(v),110(g),120(g) 10. BD ( 1) C 4 - C 5 1.98297 -0.92654 120(v),109(v),107(g),23(v) 116(g),97(v),119(g),22(v) 117(g),96(v) 11. BD ( 1) C 4 - H 10 1.98153 -0.75111 114(v),107(v),62(v),115(g) 96(v) 12. BD ( 1) C 4 - N 12 1.98861 -1.06562 114(g),42(v),119(v),63(v) 113(v),43(v),115(g),120(g) 13. BD ( 2) C 4 - N 12 1.82446 -0.56812 111(v),108(v),44(v),66(v) 14. BD ( 1) C 5 - H 11 1.97821 -0.71850 117(v),106(v),22(v),52(v) 107(g),115(g) 15. BD ( 1) H 9 - N 12 1.98630 -0.89241 115(v),110(v),52(v),42(v) 16. CR ( 1) C 1 1.99914 -10.27399 33(v),63(v),110(v),115(v) 119(v),112(v),72(v) 17. CR ( 1) C 2 1.99913 -10.26481 23(v),43(v),42(v),113(v) 107(v),76(v),109(v),114(v) 18. CR ( 1) C 3 1.99918 -10.32331 33(v),117(v),120(v),106(v) 110(g),97(v),80(v),112(v) 19. CR ( 1) C 4 1.99918 -10.32331 63(v),114(v),120(v),107(v) 115(g),97(v),88(v),119(v) 20. CR ( 1) C 5 1.99913 -10.26482 23(v),54(v),52(v),116(v) 106(v),92(v),109(v),117(v) 21. CR ( 1) N 12 1.99937 -14.46218 54(v),43(v) 22. RY*( 1) C 1 0.00524 1.08100 23. RY*( 2) C 1 0.00270 0.51733 24. RY*( 3) C 1 0.00055 1.72724 25. RY*( 4) C 1 0.00015 0.92238 26. RY*( 5) C 1 0.00010 0.65407 27. RY*( 6) C 1 0.00010 2.20851 28. RY*( 7) C 1 0.00005 3.28266 29. RY*( 8) C 1 0.00000 1.45168 30. RY*( 9) C 1 0.00001 2.29262 31. RY*( 10) C 1 0.00001 2.65672 32. RY*( 1) C 2 0.00470 1.06706 33. RY*( 2) C 2 0.00237 0.51527 34. RY*( 3) C 2 0.00036 1.72462 35. RY*( 4) C 2 0.00023 1.06841 36. RY*( 5) C 2 0.00020 0.58738 37. RY*( 6) C 2 0.00007 2.11717 38. RY*( 7) C 2 0.00004 2.91636 39. RY*( 8) C 2 0.00000 1.53575 40. RY*( 9) C 2 0.00001 2.85942 41. RY*( 10) C 2 0.00001 2.45712 42. RY*( 1) C 3 0.00574 0.95540 43. RY*( 2) C 3 0.00270 0.44764 44. RY*( 3) C 3 0.00186 1.01631 45. RY*( 4) C 3 0.00044 0.92566 46. RY*( 5) C 3 0.00038 1.19205 47. RY*( 6) C 3 0.00020 2.04810 48. RY*( 7) C 3 0.00007 3.61312 49. RY*( 8) C 3 0.00002 2.35194 50. RY*( 9) C 3 0.00000 1.57801 51. RY*( 10) C 3 0.00001 2.12829 52. RY*( 1) C 4 0.00574 0.95540 53. RY*( 2) C 4 0.00295 1.00692 54. RY*( 3) C 4 0.00270 0.44766 55. RY*( 4) C 4 0.00044 0.92569 56. RY*( 5) C 4 0.00036 1.19589 57. RY*( 6) C 4 0.00020 2.04807 58. RY*( 7) C 4 0.00007 3.61328 59. RY*( 8) C 4 0.00002 2.35182 60. RY*( 9) C 4 0.00000 1.57802 61. RY*( 10) C 4 0.00001 2.12823 62. RY*( 1) C 5 0.00470 1.06707 63. RY*( 2) C 5 0.00237 0.51526 64. RY*( 3) C 5 0.00036 1.73021 65. RY*( 4) C 5 0.00023 1.06831 66. RY*( 5) C 5 0.00019 0.58198 67. RY*( 6) C 5 0.00007 2.11721 68. RY*( 7) C 5 0.00004 2.91622 69. RY*( 8) C 5 0.00000 1.53569 70. RY*( 9) C 5 0.00001 2.85262 71. RY*( 10) C 5 0.00001 2.46407 72. RY*( 1) H 6 0.00058 0.38826 73. RY*( 2) H 6 0.00006 2.04417 74. RY*( 3) H 6 0.00005 2.34660 75. RY*( 4) H 6 0.00001 2.83987 76. RY*( 1) H 7 0.00048 0.38910 77. RY*( 2) H 7 0.00008 2.04663 78. RY*( 3) H 7 0.00005 2.33964 79. RY*( 4) H 7 0.00001 2.83963 80. RY*( 1) H 8 0.00053 0.36222 81. RY*( 2) H 8 0.00008 2.02040 82. RY*( 3) H 8 0.00003 2.43347 83. RY*( 4) H 8 0.00001 2.70217 84. RY*( 1) H 9 0.00145 0.36012 85. RY*( 2) H 9 0.00027 2.02729 86. RY*( 3) H 9 0.00013 2.31341 87. RY*( 4) H 9 0.00001 2.81677 88. RY*( 1) H 10 0.00053 0.36223 89. RY*( 2) H 10 0.00008 2.02040 90. RY*( 3) H 10 0.00002 2.71795 91. RY*( 4) H 10 0.00002 2.41769 92. RY*( 1) H 11 0.00048 0.38909 93. RY*( 2) H 11 0.00008 2.04663 94. RY*( 3) H 11 0.00005 2.33963 95. RY*( 4) H 11 0.00001 2.83964 96. RY*( 1) N 12 0.00346 1.43285 97. RY*( 2) N 12 0.00148 1.01338 98. RY*( 3) N 12 0.00098 1.70231 99. RY*( 4) N 12 0.00061 0.70216 100. RY*( 5) N 12 0.00015 1.27950 101. RY*( 6) N 12 0.00012 2.14189 102. RY*( 7) N 12 0.00001 3.73803 103. RY*( 8) N 12 0.00002 2.13201 104. RY*( 9) N 12 0.00001 2.13240 105. RY*( 10) N 12 0.00000 1.50504 106. BD*( 1) C 1 - C 2 0.01390 0.36480 107. BD*( 1) C 1 - C 5 0.01390 0.36481 108. BD*( 2) C 1 - C 5 0.24955 -0.16847 111(v),118(v),26(g),66(g) 109. BD*( 1) C 1 - H 6 0.01065 0.31012 110. BD*( 1) C 2 - C 3 0.01344 0.36738 111. BD*( 2) C 2 - C 3 0.23348 -0.17790 108(v),118(v),36(g),46(g) 112. BD*( 1) C 2 - H 7 0.00995 0.30941 113. BD*( 1) C 3 - H 8 0.00962 0.28652 114. BD*( 1) C 3 - N 12 0.01982 0.26866 115. BD*( 1) C 4 - C 5 0.01344 0.36734 116. BD*( 1) C 4 - H 10 0.00962 0.28651 117. BD*( 1) C 4 - N 12 0.01982 0.26870 118. BD*( 2) C 4 - N 12 0.51971 -0.24686 108(v),111(v),53(g),99(g) 66(v),98(g) 119. BD*( 1) C 5 - H 11 0.00994 0.30941 120. BD*( 1) H 9 - N 12 0.01424 0.24514 ------------------------------- Total Lewis 40.77818 ( 97.0909%) Valence non-Lewis 1.16107 ( 2.7645%) Rydberg non-Lewis 0.06075 ( 0.1446%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-7-36-2\SP\RB3LYP\6-31G(d,p)\C5H6N1(1+)\SCAN-USER-1\08-Feb -2013\0\\# rb3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity\\ NC5H6_POP_AVC\\1,1\C,0,-0.6576161,0.42845835,0.00005836\C,0,0.7411707, 0.42801029,0.00050082\C,0,1.41442802,1.63696069,-0.00005995\C,0,-0.646 77458,2.8271406,-0.00147072\C,0,-1.35729383,1.63967299,-0.00093673\H,0 ,-1.20027311,-0.51135006,0.00048736\H,0,1.3068344,-0.49621833,0.001270 88\H,0,2.49390504,1.7276764,0.0002226\H,0,1.21344908,3.66885116,-0.001 42195\H,0,-1.10790222,3.8073794,-0.00224556\H,0,-2.44052463,1.66758656 ,-0.00129605\N,0,0.70500125,2.78830745,-0.00101806\\Version=EM64L-G09R evC.01\HF=-248.6680659\RMSD=9.583e-09\Dipole=0.3682756,0.6378601,-0.00 02931\Quadrupole=-1.0815615,14.0032385,-12.921677,2.7221654,0.0024718, -0.0125183\PG=C01 [X(C5H6N1)]\\@ THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 3 minutes 12.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 8 12:52:36 2013.