Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79974/Gau-7374.inp" -scrdir="/home/scan-user-1/run/79974/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7375. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 13-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5412612.cx1b/rwf ---------------------------------------------------- # rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ---------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; -------------- [N(CH3)4]+ NBO -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.45827 -0.70117 0.25782 H -2.81099 -1.21738 1.15092 H -2.81031 0.33061 0.25836 H -2.81101 -1.21644 -0.63581 C -0.44561 -2.12481 0.25767 H -0.81424 -2.62952 -0.63561 H 0.64451 -2.1135 0.25773 H -0.81433 -2.62971 1.15081 C -0.44586 0.01031 -0.97472 H -0.81464 1.03623 -0.96453 H 0.64429 0.00494 -0.96561 H -0.81486 -0.5108 -1.85834 C -0.44583 0.01008 1.49043 H -0.81473 -0.51124 2.37397 H 0.64432 0.0048 1.48125 H -0.81469 1.03598 1.48049 N -0.94873 -0.70153 0.2578 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.458271 -0.701174 0.257818 2 1 0 -2.810987 -1.217377 1.150921 3 1 0 -2.810314 0.330608 0.258364 4 1 0 -2.811013 -1.216444 -0.635813 5 6 0 -0.445612 -2.124813 0.257671 6 1 0 -0.814244 -2.629515 -0.635610 7 1 0 0.644506 -2.113498 0.257725 8 1 0 -0.814332 -2.629707 1.150809 9 6 0 -0.445855 0.010306 -0.974717 10 1 0 -0.814638 1.036225 -0.964530 11 1 0 0.644292 0.004935 -0.965611 12 1 0 -0.814860 -0.510799 -1.858343 13 6 0 -0.445827 0.010082 1.490433 14 1 0 -0.814731 -0.511241 2.373971 15 1 0 0.644320 0.004797 1.481250 16 1 0 -0.814691 1.035976 1.480488 17 7 0 -0.948727 -0.701528 0.257800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090187 0.000000 3 H 1.090188 1.786873 0.000000 4 H 1.090187 1.786734 1.786875 0.000000 5 C 2.465268 2.686324 3.408946 2.686740 0.000000 6 H 2.686920 3.028665 3.680464 2.446192 1.090213 7 H 3.409089 3.679846 4.231954 3.680181 1.090177 8 H 2.686859 2.445671 3.680200 3.029202 1.090215 9 C 2.464785 3.408723 2.685842 2.685842 2.465262 10 H 2.685930 3.679574 2.444604 3.027885 3.409123 11 H 3.408998 4.232341 3.679468 3.679629 2.687031 12 H 2.686109 3.679599 3.028242 2.444819 2.686801 13 C 2.464783 2.686244 2.685429 3.408723 2.465255 14 H 2.686150 2.445305 3.027682 3.679844 2.686743 15 H 3.408996 3.679942 3.679144 4.232341 2.687069 16 H 2.685883 3.028434 2.444104 3.679325 3.409119 17 N 1.509544 2.128797 2.128570 2.128801 1.509591 6 7 8 9 10 6 H 0.000000 7 H 1.786693 0.000000 8 H 1.786419 1.786695 0.000000 9 C 2.686887 2.686698 3.409297 0.000000 10 H 3.680467 3.680186 4.232460 1.090236 0.000000 11 H 3.029283 2.446285 3.680782 1.090198 1.786627 12 H 2.446229 3.029214 3.680322 1.090188 1.786669 13 C 3.409291 2.686631 2.686936 2.465150 2.686231 14 H 3.680308 3.029043 2.446227 3.409075 3.679707 15 H 3.680775 2.446260 3.029434 2.687059 3.028901 16 H 4.232458 3.680162 3.680479 2.686275 2.445018 17 N 2.129179 2.128862 2.129179 1.509532 2.128816 11 12 13 14 15 11 H 0.000000 12 H 1.786638 0.000000 13 C 2.687106 3.409077 0.000000 14 H 3.680760 4.232314 1.090187 0.000000 15 H 2.446861 3.680751 1.090199 1.786638 0.000000 16 H 3.029039 3.679716 1.090238 1.786671 1.786629 17 N 2.129210 2.128934 1.509530 2.128930 2.129207 16 17 16 H 0.000000 17 N 2.128815 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 -0.485977 0.009128 1.429004 2 1 0 -0.100263 0.898931 1.926983 3 1 0 -1.576081 0.022522 1.430211 4 1 0 -0.122206 -0.887665 1.930940 5 6 0 1.509537 -0.017960 -0.018317 6 1 0 1.858193 -0.914197 0.495261 7 1 0 1.849649 -0.024367 -1.054062 8 1 0 1.879394 0.872091 0.491175 9 6 0 -0.526436 -1.228068 -0.702398 10 1 0 -1.616264 -1.204994 -0.683478 11 1 0 -0.170411 -1.225598 -1.732821 12 1 0 -0.162257 -2.114819 -0.183210 13 6 0 -0.497171 1.236901 -0.708192 14 1 0 -0.111932 2.117184 -0.193215 15 1 0 -0.141442 1.221085 -1.738599 16 1 0 -1.587238 1.239845 -0.689139 17 7 0 0.000163 -0.000003 -0.000090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175772 4.6170453 4.6161184 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0788453980 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181270632 A.U. after 12 cycles NFock= 12 Conv=0.24D-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 -- -14.64877 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19637 -0.92554 -0.92553 -0.92550 -0.80743 Alpha occ. eigenvalues -- -0.69895 -0.69891 -0.69887 -0.62247 -0.62246 Alpha occ. eigenvalues -- -0.58037 -0.58035 -0.58034 -0.57935 -0.57932 Alpha occ. eigenvalues -- -0.57929 Alpha virt. eigenvalues -- -0.13305 -0.06866 -0.06669 -0.06664 -0.06661 Alpha virt. eigenvalues -- -0.02634 -0.02633 -0.02630 -0.01164 -0.01158 Alpha virt. eigenvalues -- -0.00431 -0.00429 -0.00429 0.03883 0.03887 Alpha virt. eigenvalues -- 0.03888 0.29162 0.29166 0.29168 0.29677 Alpha virt. eigenvalues -- 0.29680 0.37126 0.44834 0.44839 0.44842 Alpha virt. eigenvalues -- 0.54822 0.54826 0.54831 0.62471 0.62472 Alpha virt. eigenvalues -- 0.62485 0.67846 0.67853 0.67856 0.67959 Alpha virt. eigenvalues -- 0.72998 0.73114 0.73117 0.73118 0.73825 Alpha virt. eigenvalues -- 0.73828 0.77911 0.77913 0.77919 1.03588 Alpha virt. eigenvalues -- 1.03590 1.27472 1.27489 1.27516 1.30284 Alpha virt. eigenvalues -- 1.30286 1.30287 1.58817 1.61870 1.61873 Alpha virt. eigenvalues -- 1.61875 1.63905 1.63916 1.69262 1.69278 Alpha virt. eigenvalues -- 1.69291 1.82211 1.82222 1.82225 1.83655 Alpha virt. eigenvalues -- 1.86833 1.86844 1.86854 1.90599 1.91302 Alpha virt. eigenvalues -- 1.91303 1.91316 1.92341 1.92353 2.10491 Alpha virt. eigenvalues -- 2.10501 2.10506 2.21813 2.21831 2.21832 Alpha virt. eigenvalues -- 2.40722 2.40724 2.44131 2.44135 2.44141 Alpha virt. eigenvalues -- 2.47210 2.47802 2.47832 2.47834 2.66392 Alpha virt. eigenvalues -- 2.66397 2.66404 2.71249 2.71260 2.75251 Alpha virt. eigenvalues -- 2.75251 2.75270 2.95976 3.03752 3.03752 Alpha virt. eigenvalues -- 3.03768 3.20512 3.20513 3.20518 3.23314 Alpha virt. eigenvalues -- 3.23324 3.23325 3.32427 3.32435 3.96307 Alpha virt. eigenvalues -- 4.31122 4.33163 4.33171 4.33175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64877 -10.41436 -10.41436 -10.41436 -10.41434 1 1 C 1S 0.00000 0.93379 0.01487 -0.00738 0.33733 2 2S -0.00003 0.04714 0.00074 -0.00037 0.01630 3 2PX 0.00009 0.00027 -0.00014 0.00002 0.00007 4 2PY 0.00000 0.00000 0.00003 0.00015 0.00000 5 2PZ -0.00025 -0.00080 -0.00006 0.00001 -0.00021 6 3S -0.00017 -0.01574 -0.00021 0.00010 -0.00280 7 3PX -0.00002 -0.00052 0.00147 -0.00025 0.00017 8 3PY 0.00000 0.00000 -0.00026 -0.00155 -0.00001 9 3PZ 0.00006 0.00147 0.00051 -0.00008 -0.00057 10 4XX 0.00004 -0.00824 -0.00003 0.00005 -0.00317 11 4YY 0.00001 -0.00822 -0.00017 0.00007 -0.00318 12 4ZZ 0.00024 -0.00839 -0.00020 0.00008 -0.00313 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00009 0.00007 -0.00009 0.00001 -0.00001 15 4YZ 0.00000 0.00000 0.00002 0.00013 0.00000 16 2 H 1S -0.00002 -0.00001 -0.00006 0.00015 -0.00015 17 2S -0.00004 0.00240 -0.00026 0.00075 0.00067 18 3PX -0.00001 0.00010 -0.00008 -0.00002 0.00000 19 3PY 0.00001 0.00015 0.00005 0.00002 0.00002 20 3PZ 0.00005 0.00001 -0.00002 -0.00004 0.00004 21 3 H 1S -0.00002 -0.00001 0.00016 -0.00002 -0.00015 22 2S -0.00004 0.00238 0.00085 -0.00015 0.00065 23 3PX -0.00003 -0.00016 0.00001 0.00000 -0.00004 24 3PY 0.00000 0.00000 0.00002 0.00010 0.00000 25 3PZ 0.00004 -0.00008 -0.00003 0.00000 0.00003 26 4 H 1S -0.00002 -0.00001 -0.00010 -0.00013 -0.00015 27 2S -0.00004 0.00240 -0.00048 -0.00066 0.00067 28 3PX -0.00001 0.00009 -0.00007 0.00005 0.00000 29 3PY -0.00001 -0.00016 -0.00004 0.00003 -0.00002 30 3PZ 0.00005 0.00001 -0.00001 0.00004 0.00004 31 5 C 1S 0.00000 -0.20437 0.80615 -0.12937 0.52691 32 2S -0.00003 -0.01049 0.04080 -0.00654 0.02590 33 2PX -0.00027 0.00020 -0.00074 0.00012 -0.00040 34 2PY 0.00000 0.00000 0.00003 0.00015 0.00001 35 2PZ 0.00000 -0.00015 -0.00004 0.00001 0.00003 36 3S -0.00017 0.00411 -0.01401 0.00223 -0.00610 37 3PX 0.00007 -0.00059 0.00152 -0.00026 -0.00024 38 3PY 0.00000 0.00001 -0.00026 -0.00155 -0.00001 39 3PZ 0.00000 0.00146 0.00051 -0.00008 -0.00027 40 4XX 0.00027 0.00182 -0.00725 0.00117 -0.00483 41 4YY 0.00001 0.00172 -0.00708 0.00114 -0.00483 42 4ZZ 0.00001 0.00179 -0.00706 0.00113 -0.00485 43 4XY 0.00000 0.00000 0.00002 0.00013 0.00000 44 4XZ 0.00000 -0.00012 -0.00004 0.00001 0.00002 45 4YZ 0.00000 0.00000 0.00001 0.00004 0.00000 46 6 H 1S -0.00002 -0.00011 -0.00003 -0.00014 -0.00014 47 2S -0.00004 -0.00095 0.00185 -0.00102 0.00122 48 3PX 0.00005 0.00003 -0.00002 0.00003 0.00003 49 3PY -0.00001 0.00000 -0.00015 0.00005 -0.00005 50 3PZ 0.00001 -0.00010 0.00006 0.00004 0.00005 51 7 H 1S -0.00002 0.00012 0.00007 -0.00001 -0.00018 52 2S -0.00004 0.00019 0.00237 -0.00038 0.00102 53 3PX 0.00005 -0.00001 -0.00004 0.00001 0.00004 54 3PY 0.00000 0.00000 0.00002 0.00010 0.00000 55 3PZ -0.00002 0.00005 -0.00016 0.00003 -0.00006 56 8 H 1S -0.00002 -0.00011 0.00001 0.00014 -0.00013 57 2S -0.00004 -0.00095 0.00207 0.00039 0.00123 58 3PX 0.00005 0.00003 -0.00002 -0.00002 0.00003 59 3PY 0.00001 0.00000 0.00016 0.00000 0.00005 60 3PZ 0.00001 -0.00010 0.00005 -0.00005 0.00005 61 9 C 1S 0.00000 -0.18785 -0.28542 0.75386 0.54861 62 2S -0.00003 -0.00965 -0.01446 0.03817 0.02699 63 2PX 0.00009 0.00000 -0.00022 0.00022 0.00014 64 2PY 0.00022 -0.00011 -0.00015 0.00061 0.00033 65 2PZ 0.00013 -0.00021 -0.00015 0.00027 0.00022 66 3S -0.00017 0.00383 0.00503 -0.01317 -0.00648 67 3PX -0.00002 -0.00049 0.00147 -0.00027 0.00017 68 3PY -0.00005 0.00007 -0.00024 -0.00160 0.00023 69 3PZ -0.00003 0.00150 0.00053 -0.00011 -0.00013 70 4XX 0.00004 0.00156 0.00260 -0.00661 -0.00502 71 4YY 0.00018 0.00160 0.00245 -0.00677 -0.00502 72 4ZZ 0.00007 0.00173 0.00251 -0.00660 -0.00505 73 4XY 0.00008 -0.00001 0.00008 -0.00004 0.00000 74 4XZ 0.00005 -0.00001 0.00005 -0.00003 0.00000 75 4YZ 0.00011 0.00009 0.00004 -0.00005 -0.00001 76 10 H 1S -0.00002 -0.00011 0.00013 0.00004 -0.00014 77 2S -0.00004 -0.00092 -0.00004 0.00209 0.00127 78 3PX -0.00003 0.00003 0.00006 -0.00013 -0.00007 79 3PY -0.00004 0.00000 0.00001 0.00009 -0.00001 80 3PZ -0.00002 -0.00009 -0.00004 0.00000 0.00001 81 11 H 1S -0.00002 0.00012 -0.00003 0.00007 -0.00017 82 2S -0.00004 0.00024 -0.00084 0.00222 0.00108 83 3PX -0.00001 -0.00002 -0.00011 0.00005 0.00002 84 3PY -0.00004 0.00000 0.00002 0.00009 -0.00001 85 3PZ -0.00004 0.00004 0.00001 -0.00012 -0.00007 86 12 H 1S -0.00002 -0.00011 -0.00013 -0.00006 -0.00013 87 2S -0.00004 -0.00090 -0.00137 0.00158 0.00129 88 3PX -0.00001 0.00004 -0.00009 0.00008 0.00001 89 3PY -0.00005 0.00000 0.00001 -0.00008 -0.00006 90 3PZ -0.00001 -0.00009 -0.00002 0.00010 0.00004 91 13 C 1S 0.00000 -0.19274 -0.50460 -0.63331 0.54145 92 2S -0.00003 -0.00990 -0.02556 -0.03206 0.02663 93 2PX 0.00009 0.00000 -0.00027 -0.00013 0.00013 94 2PY -0.00022 0.00012 0.00033 0.00054 -0.00033 95 2PZ 0.00013 -0.00021 -0.00023 -0.00021 0.00022 96 3S -0.00017 0.00391 0.00885 0.01102 -0.00636 97 3PX -0.00002 -0.00049 0.00148 -0.00024 0.00017 98 3PY 0.00005 -0.00006 -0.00030 -0.00159 -0.00026 99 3PZ -0.00003 0.00150 0.00053 -0.00006 -0.00013 100 4XX 0.00004 0.00161 0.00451 0.00553 -0.00496 101 4YY 0.00019 0.00164 0.00443 0.00573 -0.00495 102 4ZZ 0.00007 0.00177 0.00443 0.00555 -0.00498 103 4XY -0.00008 0.00001 -0.00009 -0.00001 0.00000 104 4XZ 0.00005 -0.00001 0.00005 0.00001 0.00000 105 4YZ -0.00011 -0.00009 -0.00006 -0.00003 0.00001 106 14 H 1S -0.00002 -0.00011 -0.00011 0.00010 -0.00013 107 2S -0.00004 -0.00091 -0.00179 -0.00109 0.00127 108 3PX -0.00001 0.00004 -0.00011 -0.00005 0.00001 109 3PY 0.00005 0.00000 -0.00003 -0.00007 0.00006 110 3PZ -0.00001 -0.00009 -0.00005 -0.00009 0.00004 111 15 H 1S -0.00002 0.00012 -0.00005 -0.00005 -0.00017 112 2S -0.00004 0.00022 -0.00148 -0.00186 0.00106 113 3PX -0.00001 -0.00002 -0.00012 -0.00001 0.00002 114 3PY 0.00004 0.00001 0.00001 0.00009 0.00001 115 3PZ -0.00004 0.00004 0.00005 0.00011 -0.00007 116 16 H 1S -0.00002 -0.00011 0.00011 -0.00008 -0.00014 117 2S -0.00004 -0.00093 -0.00068 -0.00199 0.00125 118 3PX -0.00003 0.00003 0.00010 0.00011 -0.00007 119 3PY 0.00004 -0.00001 0.00001 0.00009 0.00001 120 3PZ -0.00002 -0.00009 -0.00004 0.00001 0.00001 121 17 N 1S 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0.00000 0.00000 0.00000 0.15962 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15966 130 4XX -0.00068 -0.00459 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00459 0.00000 0.00000 0.00000 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 126 127 128 129 130 126 3S 0.64210 127 3PX 0.00000 0.18058 128 3PY 0.00000 0.00000 0.18054 129 3PZ 0.00000 0.00000 0.00000 0.18062 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00163 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00014 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00014 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 0.00152 133 4XY 0.00000 0.00000 0.00107 134 4XZ 0.00000 0.00000 0.00000 0.00106 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00121 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69483 3 2PX 0.74450 4 2PY 0.76603 5 2PZ 0.58021 6 3S 0.60797 7 3PX 0.32569 8 3PY 0.35082 9 3PZ 0.13397 10 4XX -0.00683 11 4YY -0.00847 12 4ZZ -0.00337 13 4XY 0.00374 14 4XZ 0.00635 15 4YZ 0.00816 16 2 H 1S 0.52577 17 2S 0.28073 18 3PX 0.00274 19 3PY 0.00598 20 3PZ 0.00314 21 3 H 1S 0.52578 22 2S 0.28076 23 3PX 0.00812 24 3PY 0.00229 25 3PZ 0.00145 26 4 H 1S 0.52577 27 2S 0.28074 28 3PX 0.00267 29 3PY 0.00602 30 3PZ 0.00316 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.55876 34 2PY 0.76600 35 2PZ 0.76601 36 3S 0.60784 37 3PX 0.10896 38 3PY 0.35080 39 3PZ 0.35077 40 4XX -0.00087 41 4YY -0.00848 42 4ZZ -0.00837 43 4XY 0.00561 44 4XZ 0.00540 45 4YZ 0.00629 46 6 H 1S 0.52575 47 2S 0.28075 48 3PX 0.00232 49 3PY 0.00604 50 3PZ 0.00351 51 7 H 1S 0.52577 52 2S 0.28075 53 3PX 0.00228 54 3PY 0.00229 55 3PZ 0.00729 56 8 H 1S 0.52575 57 2S 0.28075 58 3PX 0.00241 59 3PY 0.00596 60 3PZ 0.00349 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.74075 64 2PY 0.62882 65 2PZ 0.72121 66 3S 0.60786 67 3PX 0.32133 68 3PY 0.19068 69 3PZ 0.29850 70 4XX -0.00679 71 4YY -0.00556 72 4ZZ -0.00790 73 4XY 0.00598 74 4XZ 0.00429 75 4YZ 0.00958 76 10 H 1S 0.52576 77 2S 0.28079 78 3PX 0.00813 79 3PY 0.00165 80 3PZ 0.00208 81 11 H 1S 0.52575 82 2S 0.28074 83 3PX 0.00262 84 3PY 0.00167 85 3PZ 0.00757 86 12 H 1S 0.52577 87 2S 0.28075 88 3PX 0.00265 89 3PY 0.00615 90 3PZ 0.00306 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.74348 94 2PY 0.62684 95 2PZ 0.72046 96 3S 0.60786 97 3PX 0.32452 98 3PY 0.18836 99 3PZ 0.29763 100 4XX -0.00682 101 4YY -0.00548 102 4ZZ -0.00789 103 4XY 0.00589 104 4XZ 0.00424 105 4YZ 0.00965 106 14 H 1S 0.52577 107 2S 0.28075 108 3PX 0.00273 109 3PY 0.00609 110 3PZ 0.00304 111 15 H 1S 0.52575 112 2S 0.28074 113 3PX 0.00264 114 3PY 0.00165 115 3PZ 0.00757 116 16 H 1S 0.52576 117 2S 0.28080 118 3PX 0.00812 119 3PY 0.00166 120 3PZ 0.00208 121 17 N 1S 1.99176 122 2S 0.77963 123 2PX 0.82465 124 2PY 0.82466 125 2PZ 0.82469 126 3S 0.88673 127 3PX 0.41429 128 3PY 0.41420 129 3PZ 0.41428 130 4XX -0.00209 131 4YY -0.00284 132 4ZZ -0.00280 133 4XY 0.00950 134 4XZ 0.00940 135 4YZ 0.01088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928752 0.390119 0.390130 0.390118 -0.045871 -0.002985 2 H 0.390119 0.499878 -0.023018 -0.023027 -0.002986 -0.000389 3 H 0.390130 -0.023018 0.499913 -0.023015 0.003862 0.000010 4 H 0.390118 -0.023027 -0.023015 0.499877 -0.002985 0.003153 5 C -0.045871 -0.002986 0.003862 -0.002985 4.928627 0.390112 6 H -0.002985 -0.000389 0.000010 0.003153 0.390112 0.499900 7 H 0.003860 0.000010 -0.000193 0.000010 0.390111 -0.023027 8 H -0.002990 0.003156 0.000010 -0.000389 0.390111 -0.023057 9 C -0.045927 0.003864 -0.002994 -0.002993 -0.045887 -0.002986 10 H -0.002996 0.000011 0.003162 -0.000390 0.003861 0.000010 11 H 0.003861 -0.000192 0.000010 0.000011 -0.002985 -0.000388 12 H -0.002994 0.000011 -0.000390 0.003161 -0.002986 0.003153 13 C -0.045923 -0.002991 -0.002996 0.003864 -0.045887 0.003858 14 H -0.002990 0.003158 -0.000391 0.000011 -0.002986 0.000010 15 H 0.003861 0.000010 0.000011 -0.000192 -0.002985 0.000010 16 H -0.003000 -0.000390 0.003165 0.000011 0.003861 -0.000192 17 N 0.240639 -0.028864 -0.028875 -0.028860 0.240622 -0.028829 7 8 9 10 11 12 1 C 0.003860 -0.002990 -0.045927 -0.002996 0.003861 -0.002994 2 H 0.000010 0.003156 0.003864 0.000011 -0.000192 0.000011 3 H -0.000193 0.000010 -0.002994 0.003162 0.000010 -0.000390 4 H 0.000010 -0.000389 -0.002993 -0.000390 0.000011 0.003161 5 C 0.390111 0.390111 -0.045887 0.003861 -0.002985 -0.002986 6 H -0.023027 -0.023057 -0.002986 0.000010 -0.000388 0.003153 7 H 0.499912 -0.023026 -0.002985 0.000010 0.003154 -0.000388 8 H -0.023026 0.499902 0.003858 -0.000192 0.000010 0.000010 9 C -0.002985 0.003858 4.928697 0.390113 0.390106 0.390117 10 H 0.000010 -0.000192 0.390113 0.499959 -0.023034 -0.023037 11 H 0.003154 0.000010 0.390106 -0.023034 0.499862 -0.023031 12 H -0.000388 0.000010 0.390117 -0.023037 -0.023031 0.499911 13 C -0.002985 -0.002986 -0.045905 -0.002993 -0.002981 0.003860 14 H -0.000389 0.003153 0.003861 0.000011 0.000010 -0.000192 15 H 0.003155 -0.000388 -0.002981 -0.000389 0.003150 0.000010 16 H 0.000010 0.000010 -0.002993 0.003160 -0.000389 0.000011 17 N -0.028853 -0.028827 0.240667 -0.028859 -0.028821 -0.028846 13 14 15 16 17 1 C -0.045923 -0.002990 0.003861 -0.003000 0.240639 2 H -0.002991 0.003158 0.000010 -0.000390 -0.028864 3 H -0.002996 -0.000391 0.000011 0.003165 -0.028875 4 H 0.003864 0.000011 -0.000192 0.000011 -0.028860 5 C -0.045887 -0.002986 -0.002985 0.003861 0.240622 6 H 0.003858 0.000010 0.000010 -0.000192 -0.028829 7 H -0.002985 -0.000389 0.003155 0.000010 -0.028853 8 H -0.002986 0.003153 -0.000388 0.000010 -0.028827 9 C -0.045905 0.003861 -0.002981 -0.002993 0.240667 10 H -0.002993 0.000011 -0.000389 0.003160 -0.028859 11 H -0.002981 0.000010 0.003150 -0.000389 -0.028821 12 H 0.003860 -0.000192 0.000010 0.000011 -0.028846 13 C 4.928689 0.390118 0.390108 0.390113 0.240662 14 H 0.390118 0.499913 -0.023033 -0.023036 -0.028847 15 H 0.390108 -0.023033 0.499865 -0.023034 -0.028822 16 H 0.390113 -0.023036 -0.023034 0.499961 -0.028857 17 N 0.240662 -0.028847 -0.028822 -0.028857 6.780514 Mulliken charges: 1 1 C -0.195665 2 H 0.181641 3 H 0.181598 4 H 0.181638 5 C -0.195608 6 H 0.181636 7 H 0.181614 8 H 0.181635 9 C -0.195630 10 H 0.181593 11 H 0.181646 12 H 0.181620 13 C -0.195624 14 H 0.181619 15 H 0.181645 16 H 0.181588 17 N -0.396945 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349211 5 C 0.349277 9 C 0.349228 13 C 0.349228 17 N -0.396945 Electronic spatial extent (au): = 447.1564 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0000 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8363 YY= -25.8381 ZZ= -25.8402 XY= 0.0000 XZ= 0.0019 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0019 YY= 0.0001 ZZ= -0.0020 XY= 0.0000 XZ= 0.0019 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1416 YYY= 0.0137 ZZZ= 0.8147 XYY= -0.5769 XXY= -0.0263 XXZ= -0.0257 XZZ= -0.5536 YZZ= 0.0123 YYZ= -0.7963 XYZ= -0.0087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.3916 YYYY= -171.5562 ZZZZ= -171.2809 XXXY= -0.1502 XXXZ= -0.1470 YYYX= 0.1426 YYYZ= -0.1648 ZZZX= -4.3813 ZZZY= 0.0539 XXYY= -60.2711 XXZZ= -60.4805 YYZZ= -57.2761 XXYZ= 0.1108 YYXZ= 4.5462 ZZXY= 0.0077 N-N= 2.130788453980D+02 E-N=-9.116180895604D+02 KE= 2.120109170955D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648769 21.960537 2 O -10.414364 15.884764 3 O -10.414356 15.884883 4 O -10.414355 15.884883 5 O -10.414339 15.881076 6 O -1.196369 1.779330 7 O -0.925540 1.424981 8 O -0.925527 1.425038 9 O -0.925499 1.425079 10 O -0.807428 1.477601 11 O -0.698951 1.209539 12 O -0.698913 1.209728 13 O -0.698875 1.209738 14 O -0.622472 1.005198 15 O -0.622464 1.005141 16 O -0.580372 1.123492 17 O -0.580351 1.123482 18 O -0.580338 1.123504 19 O -0.579353 1.322520 20 O -0.579323 1.322380 21 O -0.579289 1.322565 22 V -0.133051 1.097968 23 V -0.068658 1.893934 24 V -0.066689 1.236736 25 V -0.066639 1.237087 26 V -0.066608 1.237879 27 V -0.026339 1.423321 28 V -0.026325 1.422973 29 V -0.026302 1.423227 30 V -0.011637 0.925559 31 V -0.011582 0.925559 32 V -0.004307 1.250019 33 V -0.004295 1.250695 34 V -0.004292 1.250797 35 V 0.038832 1.082437 36 V 0.038872 1.082428 37 V 0.038878 1.082404 38 V 0.291619 1.860484 39 V 0.291658 1.860644 40 V 0.291682 1.860775 41 V 0.296770 1.612214 42 V 0.296797 1.612302 43 V 0.371259 2.561459 44 V 0.448341 1.799353 45 V 0.448388 1.799423 46 V 0.448423 1.799597 47 V 0.548215 2.690072 48 V 0.548261 2.689997 49 V 0.548311 2.690010 50 V 0.624712 2.183592 51 V 0.624725 2.183667 52 V 0.624853 2.185322 53 V 0.678459 2.039872 54 V 0.678528 2.039798 55 V 0.678560 2.038333 56 V 0.679594 2.465110 57 V 0.729982 2.009119 58 V 0.731142 2.542454 59 V 0.731171 2.542690 60 V 0.731178 2.542187 61 V 0.738250 2.409697 62 V 0.738279 2.409792 63 V 0.779111 2.515008 64 V 0.779127 2.514928 65 V 0.779190 2.514663 66 V 1.035882 2.366665 67 V 1.035901 2.366752 68 V 1.274720 2.475615 69 V 1.274892 2.475837 70 V 1.275158 2.476136 71 V 1.302836 2.559906 72 V 1.302856 2.559931 73 V 1.302865 2.559916 74 V 1.588168 3.270690 75 V 1.618701 3.118548 76 V 1.618729 3.118764 77 V 1.618751 3.119700 78 V 1.639052 2.948458 79 V 1.639161 2.948575 80 V 1.692623 3.372285 81 V 1.692781 3.372038 82 V 1.692910 3.371123 83 V 1.822108 2.892553 84 V 1.822220 2.892566 85 V 1.822252 2.892436 86 V 1.836547 2.834198 87 V 1.868333 3.234354 88 V 1.868444 3.234612 89 V 1.868542 3.234856 90 V 1.905989 3.698472 91 V 1.913015 3.202203 92 V 1.913033 3.202130 93 V 1.913164 3.202318 94 V 1.923414 3.138632 95 V 1.923529 3.138744 96 V 2.104909 3.465337 97 V 2.105013 3.465439 98 V 2.105059 3.465400 99 V 2.218127 3.347199 100 V 2.218307 3.347485 101 V 2.218317 3.347510 102 V 2.407216 3.679575 103 V 2.407242 3.679620 104 V 2.441308 3.627323 105 V 2.441346 3.627314 106 V 2.441414 3.626419 107 V 2.472105 3.568430 108 V 2.478021 3.770579 109 V 2.478315 3.769565 110 V 2.478342 3.769126 111 V 2.663921 3.788268 112 V 2.663973 3.788308 113 V 2.664043 3.788395 114 V 2.712487 4.020321 115 V 2.712598 4.020470 116 V 2.752506 4.201291 117 V 2.752512 4.201262 118 V 2.752699 4.201697 119 V 2.959764 4.909374 120 V 3.037516 4.951187 121 V 3.037518 4.951138 122 V 3.037679 4.951362 123 V 3.205122 5.056443 124 V 3.205130 5.056490 125 V 3.205181 5.056397 126 V 3.233137 5.098852 127 V 3.233236 5.098861 128 V 3.233253 5.098797 129 V 3.324267 5.146896 130 V 3.324346 5.146847 131 V 3.963066 10.540363 132 V 4.311224 10.095633 133 V 4.331625 10.115262 134 V 4.331713 10.115343 135 V 4.331750 10.115425 Total kinetic energy from orbitals= 2.120109170955D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [N(CH3)4]+ NBO Storage needed: 55694 in NPA, 73609 in NBO (1703934385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29168 2 C 1 S Val( 2S) 1.11528 -0.47644 3 C 1 S Ryd( 3S) 0.00132 1.10867 4 C 1 S Ryd( 4S) 0.00001 4.13141 5 C 1 px Val( 2p) 1.23488 -0.29743 6 C 1 px Ryd( 3p) 0.00308 0.51146 7 C 1 py Val( 2p) 1.28772 -0.30152 8 C 1 py Ryd( 3p) 0.00307 0.52481 9 C 1 pz Val( 2p) 0.83148 -0.26616 10 C 1 pz Ryd( 3p) 0.00324 0.41097 11 C 1 dxy Ryd( 3d) 0.00045 2.03338 12 C 1 dxz Ryd( 3d) 0.00058 1.94667 13 C 1 dyz Ryd( 3d) 0.00066 2.15409 14 C 1 dx2y2 Ryd( 3d) 0.00089 2.29689 15 C 1 dz2 Ryd( 3d) 0.00119 2.07253 16 H 2 S Val( 1S) 0.72995 -0.09195 17 H 2 S Ryd( 2S) 0.00050 0.47459 18 H 2 px Ryd( 2p) 0.00008 2.23887 19 H 2 py Ryd( 2p) 0.00026 2.60740 20 H 2 pz Ryd( 2p) 0.00016 2.25606 21 H 3 S Val( 1S) 0.72998 -0.09199 22 H 3 S Ryd( 2S) 0.00050 0.47469 23 H 3 px Ryd( 2p) 0.00039 2.83252 24 H 3 py Ryd( 2p) 0.00006 2.17030 25 H 3 pz Ryd( 2p) 0.00005 2.09942 26 H 4 S Val( 1S) 0.72995 -0.09195 27 H 4 S Ryd( 2S) 0.00050 0.47459 28 H 4 px Ryd( 2p) 0.00008 2.23013 29 H 4 py Ryd( 2p) 0.00026 2.61383 30 H 4 pz Ryd( 2p) 0.00016 2.25838 31 C 5 S Cor( 1S) 1.99947 -10.29169 32 C 5 S Val( 2S) 1.11524 -0.47642 33 C 5 S Ryd( 3S) 0.00132 1.10829 34 C 5 S Ryd( 4S) 0.00001 4.13154 35 C 5 px Val( 2p) 0.77887 -0.26205 36 C 5 px Ryd( 3p) 0.00325 0.39772 37 C 5 py Val( 2p) 1.28767 -0.30151 38 C 5 py Ryd( 3p) 0.00307 0.52468 39 C 5 pz Val( 2p) 1.28767 -0.30149 40 C 5 pz Ryd( 3p) 0.00307 0.52470 41 C 5 dxy Ryd( 3d) 0.00042 2.00580 42 C 5 dxz Ryd( 3d) 0.00040 1.99494 43 C 5 dyz Ryd( 3d) 0.00069 2.18161 44 C 5 dx2y2 Ryd( 3d) 0.00133 2.14040 45 C 5 dz2 Ryd( 3d) 0.00093 2.18053 46 H 6 S Val( 1S) 0.72993 -0.09195 47 H 6 S Ryd( 2S) 0.00050 0.47454 48 H 6 px Ryd( 2p) 0.00012 2.17296 49 H 6 py Ryd( 2p) 0.00026 2.61391 50 H 6 pz Ryd( 2p) 0.00012 2.31549 51 H 7 S Val( 1S) 0.72995 -0.09193 52 H 7 S Ryd( 2S) 0.00050 0.47456 53 H 7 px Ryd( 2p) 0.00011 2.16940 54 H 7 py Ryd( 2p) 0.00006 2.17021 55 H 7 pz Ryd( 2p) 0.00033 2.76278 56 H 8 S Val( 1S) 0.72993 -0.09195 57 H 8 S Ryd( 2S) 0.00050 0.47456 58 H 8 px Ryd( 2p) 0.00012 2.18226 59 H 8 py Ryd( 2p) 0.00026 2.60692 60 H 8 pz Ryd( 2p) 0.00012 2.31318 61 C 9 S Cor( 1S) 1.99947 -10.29168 62 C 9 S Val( 2S) 1.11524 -0.47643 63 C 9 S Ryd( 3S) 0.00132 1.10848 64 C 9 S Ryd( 4S) 0.00001 4.13151 65 C 9 px Val( 2p) 1.22572 -0.29673 66 C 9 px Ryd( 3p) 0.00309 0.50921 67 C 9 py Val( 2p) 0.95083 -0.27539 68 C 9 py Ryd( 3p) 0.00319 0.44065 69 C 9 pz Val( 2p) 1.17766 -0.29297 70 C 9 pz Ryd( 3p) 0.00311 0.49739 71 C 9 dxy Ryd( 3d) 0.00058 1.97037 72 C 9 dxz Ryd( 3d) 0.00048 2.00142 73 C 9 dyz Ryd( 3d) 0.00094 2.08032 74 C 9 dx2y2 Ryd( 3d) 0.00100 2.23927 75 C 9 dz2 Ryd( 3d) 0.00078 2.21199 76 H 10 S Val( 1S) 0.72996 -0.09201 77 H 10 S Ryd( 2S) 0.00050 0.47469 78 H 10 px Ryd( 2p) 0.00039 2.83187 79 H 10 py Ryd( 2p) 0.00005 2.11737 80 H 10 pz Ryd( 2p) 0.00006 2.15299 81 H 11 S Val( 1S) 0.72991 -0.09191 82 H 11 S Ryd( 2S) 0.00050 0.47449 83 H 11 px Ryd( 2p) 0.00008 2.22535 84 H 11 py Ryd( 2p) 0.00005 2.11793 85 H 11 pz Ryd( 2p) 0.00037 2.75917 86 H 12 S Val( 1S) 0.72994 -0.09194 87 H 12 S Ryd( 2S) 0.00050 0.47459 88 H 12 px Ryd( 2p) 0.00008 2.22843 89 H 12 py Ryd( 2p) 0.00032 2.58218 90 H 12 pz Ryd( 2p) 0.00010 2.29181 91 C 13 S Cor( 1S) 1.99947 -10.29168 92 C 13 S Val( 2S) 1.11524 -0.47643 93 C 13 S Ryd( 3S) 0.00132 1.10847 94 C 13 S Ryd( 4S) 0.00001 4.13152 95 C 13 px Val( 2p) 1.23241 -0.29725 96 C 13 px Ryd( 3p) 0.00309 0.51088 97 C 13 py Val( 2p) 0.94597 -0.27502 98 C 13 py Ryd( 3p) 0.00319 0.43943 99 C 13 pz Val( 2p) 1.17583 -0.29282 100 C 13 pz Ryd( 3p) 0.00311 0.49694 101 C 13 dxy Ryd( 3d) 0.00057 1.97448 102 C 13 dxz Ryd( 3d) 0.00047 2.00296 103 C 13 dyz Ryd( 3d) 0.00094 2.07753 104 C 13 dx2y2 Ryd( 3d) 0.00101 2.23612 105 C 13 dz2 Ryd( 3d) 0.00078 2.21226 106 H 14 S Val( 1S) 0.72994 -0.09194 107 H 14 S Ryd( 2S) 0.00050 0.47458 108 H 14 px Ryd( 2p) 0.00008 2.23818 109 H 14 py Ryd( 2p) 0.00032 2.57511 110 H 14 pz Ryd( 2p) 0.00010 2.28913 111 H 15 S Val( 1S) 0.72991 -0.09191 112 H 15 S Ryd( 2S) 0.00050 0.47449 113 H 15 px Ryd( 2p) 0.00008 2.22657 114 H 15 py Ryd( 2p) 0.00005 2.11684 115 H 15 pz Ryd( 2p) 0.00037 2.75904 116 H 16 S Val( 1S) 0.72997 -0.09201 117 H 16 S Ryd( 2S) 0.00050 0.47470 118 H 16 px Ryd( 2p) 0.00039 2.83230 119 H 16 py Ryd( 2p) 0.00005 2.11722 120 H 16 pz Ryd( 2p) 0.00005 2.15270 121 N 17 S Cor( 1S) 1.99950 -14.47975 122 N 17 S Val( 2S) 1.25390 -0.81912 123 N 17 S Ryd( 3S) 0.00062 1.57277 124 N 17 S Ryd( 4S) 0.00000 3.84409 125 N 17 px Val( 2p) 1.34526 -0.49704 126 N 17 px Ryd( 3p) 0.00024 0.77532 127 N 17 py Val( 2p) 1.34525 -0.49704 128 N 17 py Ryd( 3p) 0.00024 0.77527 129 N 17 pz Val( 2p) 1.34529 -0.49703 130 N 17 pz Ryd( 3p) 0.00024 0.77519 131 N 17 dxy Ryd( 3d) 0.00082 1.86080 132 N 17 dxz Ryd( 3d) 0.00081 1.85089 133 N 17 dyz Ryd( 3d) 0.00093 1.99331 134 N 17 dx2y2 Ryd( 3d) 0.00103 2.10283 135 N 17 dz2 Ryd( 3d) 0.00097 2.04123 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48331 1.99947 4.46936 0.01449 6.48331 H 2 0.26905 0.00000 0.72995 0.00100 0.73095 H 3 0.26902 0.00000 0.72998 0.00100 0.73098 H 4 0.26905 0.00000 0.72995 0.00100 0.73095 C 5 -0.48340 1.99947 4.46945 0.01449 6.48340 H 6 0.26907 0.00000 0.72993 0.00100 0.73093 H 7 0.26905 0.00000 0.72995 0.00100 0.73095 H 8 0.26906 0.00000 0.72993 0.00100 0.73094 C 9 -0.48341 1.99947 4.46945 0.01449 6.48341 H 10 0.26903 0.00000 0.72996 0.00100 0.73097 H 11 0.26909 0.00000 0.72991 0.00100 0.73091 H 12 0.26905 0.00000 0.72994 0.00100 0.73095 C 13 -0.48341 1.99947 4.46945 0.01449 6.48341 H 14 0.26906 0.00000 0.72994 0.00100 0.73094 H 15 0.26909 0.00000 0.72991 0.00100 0.73091 H 16 0.26903 0.00000 0.72997 0.00100 0.73097 N 17 -0.29510 1.99950 5.28969 0.00591 7.29510 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 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 41.82966 0.17034 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83232 ( 99.476% of 32) ================== ============================ Total Lewis 41.82966 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12712 ( 0.303% of 42) Rydberg non-Lewis 0.04321 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17034 ( 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 0.3106 -0.0141 0.7039 -0.0123 0.3777 0.0186 0.0133 0.0060 0.0119 -0.0108 -0.0074 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0062 -0.0175 -0.0137 2. (1.99118) BD ( 1) C 1 - H 3 ( 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 0.8569 -0.0065 -0.0105 0.0000 0.0152 -0.0256 0.0005 -0.0046 0.0001 -0.0193 0.0114 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0227 0.0003 0.0039 3. (1.99119) 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 0.2933 -0.0138 -0.7096 0.0127 0.3808 0.0186 -0.0127 0.0058 -0.0121 -0.0113 -0.0073 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0058 0.0176 -0.0137 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.76%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4550 -0.0237 0.0026 0.2862 0.0122 -0.0054 -0.0002 -0.8410 -0.0357 -0.0001 -0.0214 0.0004 0.0036 0.0343 ( 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 -0.2787 0.0001 0.0052 0.0000 0.8198 -0.0001 -0.0001 -0.0094 0.0002 0.0016 0.0150 5. (1.99119) BD ( 1) C 5 - H 6 ( 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 0.2584 0.0221 -0.7090 0.0122 0.4065 -0.0075 -0.0070 0.0041 -0.0162 -0.0137 -0.0030 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0110 0.0176 -0.0100 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 -0.2518 -0.0223 0.0049 0.0002 0.8192 -0.0142 0.0000 0.0078 -0.0002 -0.0003 -0.0215 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0108 -0.0002 -0.0204 7. (1.99119) 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 0.2752 0.0219 0.7045 -0.0128 0.4032 -0.0075 0.0077 0.0044 0.0160 -0.0134 -0.0031 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0114 -0.0174 -0.0099 8. (1.98453) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.8882 -0.0377 0.0106 0.0004 0.0108 0.0005 -0.0008 -0.0008 0.0000 0.0351 -0.0203 ( 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 0.8657 -0.0001 -0.0103 0.0000 -0.0105 0.0000 -0.0004 -0.0004 0.0000 0.0154 -0.0089 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.8562 -0.0058 -0.0323 0.0223 -0.0230 0.0129 0.0049 0.0030 0.0000 -0.0192 0.0110 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0228 -0.0029 -0.0015 10. (1.99119) 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 -0.2878 0.0144 -0.0161 0.0220 0.8071 -0.0019 -0.0012 0.0138 0.0039 -0.0029 -0.0176 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0055 -0.0033 -0.0221 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 0.2942 -0.0145 -0.6875 -0.0096 0.4188 -0.0199 -0.0115 0.0081 -0.0163 -0.0076 -0.0011 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0057 0.0207 -0.0083 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 -0.4551 0.0237 -0.0026 -0.3100 -0.0132 -0.7227 -0.0307 -0.4132 -0.0175 -0.0200 -0.0114 -0.0266 0.0190 0.0071 ( 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 0.3019 -0.0001 0.7044 -0.0001 0.4030 0.0000 -0.0088 -0.0050 -0.0117 0.0083 0.0031 13. (1.99118) BD ( 1) C 13 - H 14 ( 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 0.3105 -0.0143 0.6823 0.0098 0.4156 -0.0199 0.0119 0.0084 0.0161 -0.0072 -0.0012 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0062 -0.0206 -0.0082 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 -0.2872 0.0139 0.0268 -0.0224 0.8071 -0.0018 0.0014 0.0137 -0.0044 -0.0028 -0.0175 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0056 0.0031 -0.0221 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.8567 -0.0063 0.0118 -0.0221 -0.0232 0.0130 -0.0039 0.0030 -0.0001 -0.0194 0.0110 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0227 0.0034 -0.0016 16. (1.98453) 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 0.4551 -0.0237 0.0026 0.2928 0.0125 -0.7280 -0.0309 0.4166 0.0177 -0.0190 0.0109 -0.0270 -0.0198 -0.0069 ( 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 -0.2851 0.0001 0.7094 -0.0001 -0.4063 0.0000 -0.0083 0.0048 -0.0119 -0.0087 -0.0030 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 0.0000 0.0000 0.0003 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 0.0003 0.0000 0.0000 0.0000 0.0000 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 -0.0001 0.0000 -0.0002 0.0000 -0.0001 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( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0005 0.0000 0.0207 0.8983 0.0000 -0.0002 0.0070 0.3060 -0.0046 -0.2125 -0.0009 0.1754 -0.1515 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 0.0000 0.0021 0.0219 0.9490 -0.0001 -0.0054 0.0140 -0.0016 -0.3142 -0.0008 0.0028 24. (0.00145) RY*( 3) C 1 s( 61.21%)p 0.61( 37.06%)d 0.03( 1.73%) 0.0000 -0.0061 0.7823 0.0070 0.0141 -0.1961 -0.0003 0.0037 -0.0414 0.5747 -0.0004 -0.0693 0.0013 0.0118 0.1111 25. (0.00027) RY*( 4) C 1 s( 36.86%)p 1.64( 60.49%)d 0.07( 2.65%) 0.0000 0.0160 0.5761 0.1908 -0.0109 0.2503 0.0002 -0.0047 0.0320 -0.7356 -0.0005 -0.0858 0.0016 0.0147 0.1375 26. (0.00001) RY*( 5) C 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 27. (0.00001) RY*( 6) C 1 s( 1.53%)p 3.16( 4.85%)d61.12( 93.62%) 28. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 9.90%)d 9.10( 90.09%) 29. (0.00001) RY*( 8) C 1 s( 0.02%)p99.99( 3.02%)d99.99( 96.95%) 30. (0.00002) RY*( 9) C 1 s( 4.08%)p 0.59( 2.39%)d22.92( 93.53%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0129 0.0351 0.0272 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 -0.0456 0.0006 0.0074 37. (0.00006) 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 0.0120 -0.0353 0.0273 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( 90.13%)d 0.11( 9.87%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0113 0.0219 0.9490 0.0000 -0.0001 -0.3026 -0.0010 -0.0842 -0.0069 0.0005 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0118 0.0000 -0.0001 0.0219 0.9490 -0.0010 -0.3006 0.0042 0.0403 0.0824 46. (0.00145) RY*( 3) C 5 s( 61.16%)p 0.61( 37.11%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0070 -0.0438 0.6075 0.0005 -0.0072 0.0005 -0.0075 -0.0027 -0.0027 0.0000 0.1139 -0.0657 47. (0.00027) RY*( 4) C 5 s( 36.91%)p 1.64( 60.44%)d 0.07( 2.65%) 0.0000 0.0160 0.5765 0.1911 0.0338 -0.7766 -0.0004 0.0092 -0.0004 0.0095 -0.0033 -0.0036 0.0000 0.1410 -0.0813 48. (0.00001) RY*( 5) C 5 s( 0.00%)p 1.00( 9.24%)d 9.83( 90.76%) 49. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 9.12%)d 9.96( 90.87%) 50. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 0.70%)d99.99( 99.30%) 51. (0.00002) RY*( 8) C 5 s( 4.28%)p 0.09( 0.39%)d22.27( 95.33%) 52. (0.00001) RY*( 9) C 5 s( 1.35%)p 0.54( 0.74%)d72.42( 97.91%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0221 -0.0351 0.0203 55. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00006) 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 0.0213 -0.0004 -0.0410 59. (0.00006) 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 0.0229 0.0346 0.0202 63. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00006) 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( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0203 0.8798 -0.0081 -0.3534 -0.0010 -0.0420 0.1704 0.0999 -0.0187 0.2359 -0.0615 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 -0.0030 -0.1302 -0.0098 -0.4239 0.0194 0.8391 -0.0363 0.0055 0.1629 0.1010 0.2465 68. (0.00145) RY*( 3) C 9 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0153 -0.2120 0.0356 -0.4941 0.0203 -0.2824 0.0647 0.0370 0.0862 -0.0616 -0.0231 69. (0.00027) RY*( 4) C 9 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0118 0.2711 -0.0275 0.6321 -0.0157 0.3614 0.0799 0.0458 0.1067 -0.0762 -0.0286 70. (0.00001) RY*( 5) C 9 s( 1.38%)p 2.38( 3.28%)d69.13( 95.34%) 71. (0.00001) RY*( 6) C 9 s( 0.41%)p 2.59( 1.07%)d99.99( 98.52%) 72. (0.00001) RY*( 7) C 9 s( 2.32%)p 1.31( 3.05%)d40.80( 94.63%) 73. (0.00001) RY*( 8) C 9 s( 1.33%)p 4.86( 6.49%)d69.05( 92.18%) 74. (0.00001) RY*( 9) C 9 s( 0.19%)p32.89( 6.31%)d99.99( 93.50%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0457 -0.0057 -0.0032 77. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) 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 0.0111 -0.0066 -0.0444 81. (0.00005) 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 0.0115 -0.0415 0.0166 85. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) 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 0.0000 0.0000 0.0204 0.8878 0.0077 0.3329 -0.0010 -0.0421 -0.1808 0.1012 0.0166 0.2277 -0.0611 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0028 -0.1216 0.0099 0.4302 0.0193 0.8371 0.0318 0.0013 -0.1605 0.1029 0.2479 90. (0.00145) RY*( 3) C 13 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0144 -0.2002 -0.0358 0.4977 0.0205 -0.2848 -0.0616 0.0353 -0.0875 -0.0641 -0.0225 91. (0.00027) RY*( 4) C 13 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0111 0.2560 0.0277 -0.6366 -0.0158 0.3644 -0.0761 0.0437 -0.1083 -0.0794 -0.0277 92. (0.00001) RY*( 5) C 13 s( 1.25%)p 2.91( 3.63%)d76.34( 95.12%) 93. (0.00001) RY*( 6) C 13 s( 0.37%)p 2.90( 1.08%)d99.99( 98.54%) 94. (0.00001) RY*( 7) C 13 s( 2.40%)p 1.23( 2.96%)d39.48( 94.64%) 95. (0.00001) RY*( 8) C 13 s( 1.44%)p 4.26( 6.15%)d64.08( 92.41%) 96. (0.00001) RY*( 9) C 13 s( 0.18%)p35.52( 6.37%)d99.99( 93.45%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0125 0.0413 0.0164 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 0.0113 0.0061 -0.0444 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 -0.0455 0.0068 -0.0032 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 -0.0001 0.0000 0.0006 0.0000 -0.0001 0.8090 -0.0088 -0.5874 0.0205 0.0024 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0029 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0005 -0.0051 0.8232 -0.0070 0.2985 0.4828 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 0.0001 -0.0010 0.0000 0.0000 -0.0001 -0.0003 -0.0001 -0.0038 -0.0001 -0.0025 0.0020 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.76%)d16.36( 94.24%) 0.0000 0.0000 0.0001 0.0000 0.0004 0.0056 0.0200 0.2391 -0.0001 -0.0009 0.5702 0.0070 0.7856 0.0036 0.0032 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.70%)d16.53( 94.30%) 0.0000 0.0000 0.0008 0.0001 -0.0166 -0.1961 0.0003 0.0041 -0.0112 -0.1347 -0.0181 -0.3311 0.0120 0.9126 0.0002 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.81%)d16.21( 94.19%) 0.0000 0.0000 0.0037 0.0001 -0.0112 -0.1335 0.0003 0.0039 0.0166 0.1997 0.0016 0.4403 -0.0023 0.1607 -0.8498 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.20%)d 0.06( 5.80%) 0.0000 0.0000 0.0003 0.0001 0.0000 -0.0015 0.0000 -0.0002 0.0048 -0.9705 0.0022 0.1361 -0.0028 -0.0940 -0.1750 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0017 0.0001 -0.0047 0.9714 0.0000 -0.0013 0.0000 -0.0013 -0.0064 -0.0062 -0.0023 0.2062 -0.1170 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 -0.0048 0.9710 0.0000 -0.0002 -0.1409 -0.0020 -0.1931 -0.0051 0.0025 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 -0.3106 0.0141 -0.7039 0.0123 -0.3777 -0.0186 -0.0133 -0.0060 -0.0119 0.0108 0.0074 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0062 0.0175 0.0137 121. (0.00459) BD*( 1) C 1 - H 3 ( 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 -0.8569 0.0065 0.0105 0.0000 -0.0152 0.0256 -0.0005 0.0046 -0.0001 0.0193 -0.0114 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0227 -0.0003 -0.0039 122. (0.00459) 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 -0.2933 0.0138 0.7096 -0.0127 -0.3808 -0.0186 0.0127 -0.0058 0.0121 0.0113 0.0073 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0058 -0.0176 0.0137 123. (0.01802) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.76%)p 3.81( 79.07%)d 0.01( 0.16%) 0.0003 0.4550 -0.0237 0.0026 0.2862 0.0122 -0.0054 -0.0002 -0.8410 -0.0357 -0.0001 -0.0214 0.0004 0.0036 0.0343 ( 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 -0.2787 0.0001 0.0052 0.0000 0.8198 -0.0001 -0.0001 -0.0094 0.0002 0.0016 0.0150 124. (0.00458) BD*( 1) C 5 - H 6 ( 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 -0.2584 -0.0221 0.7090 -0.0122 -0.4065 0.0075 0.0070 -0.0041 0.0162 0.0137 0.0030 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0110 -0.0176 0.0100 125. (0.00458) 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 0.2518 0.0223 -0.0049 -0.0002 -0.8192 0.0142 0.0000 -0.0078 0.0002 0.0003 0.0215 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0108 0.0002 0.0204 126. (0.00458) 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 -0.2752 -0.0219 -0.7045 0.0128 -0.4032 0.0075 -0.0077 -0.0044 -0.0160 0.0134 0.0031 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0114 0.0174 0.0099 127. (0.01804) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.8882 -0.0377 0.0106 0.0004 0.0108 0.0005 -0.0008 -0.0008 0.0000 0.0351 -0.0203 ( 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 0.8657 -0.0001 -0.0103 0.0000 -0.0105 0.0000 -0.0004 -0.0004 0.0000 0.0154 -0.0089 128. (0.00458) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.8562 0.0058 0.0323 -0.0223 0.0230 -0.0129 -0.0049 -0.0030 0.0000 0.0192 -0.0110 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0228 0.0029 0.0015 129. (0.00459) 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 0.2878 -0.0144 0.0161 -0.0220 -0.8071 0.0019 0.0012 -0.0138 -0.0039 0.0029 0.0176 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0055 0.0033 0.0221 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 -0.2942 0.0145 0.6875 0.0096 -0.4188 0.0199 0.0115 -0.0081 0.0163 0.0076 0.0011 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0057 -0.0207 0.0083 131. (0.01803) 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 -0.4551 0.0237 -0.0026 -0.3100 -0.0132 -0.7227 -0.0307 -0.4132 -0.0175 -0.0200 -0.0114 -0.0266 0.0190 0.0071 ( 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 0.3019 -0.0001 0.7044 -0.0001 0.4030 0.0000 -0.0088 -0.0050 -0.0117 0.0083 0.0031 132. (0.00458) BD*( 1) C 13 - H 14 ( 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 -0.3105 0.0143 -0.6823 -0.0098 -0.4156 0.0199 -0.0119 -0.0084 -0.0161 0.0072 0.0012 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0062 0.0206 0.0082 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 0.2872 -0.0139 -0.0268 0.0224 -0.8071 0.0018 -0.0014 -0.0137 0.0044 0.0028 0.0175 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0056 -0.0031 0.0221 134. (0.00458) BD*( 1) C 13 - H 16 ( 36.53%) 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 -0.8567 0.0063 -0.0118 0.0221 0.0232 -0.0130 0.0039 -0.0030 0.0001 0.0194 -0.0110 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0227 -0.0034 0.0016 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.2928 0.0125 -0.7280 -0.0309 0.4166 0.0177 -0.0190 0.0109 -0.0270 -0.0198 -0.0069 ( 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 -0.2851 0.0001 0.7094 -0.0001 -0.4063 0.0000 -0.0083 0.0048 -0.0119 -0.0087 -0.0030 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 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.63 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 1.11 1.60 0.038 4. BD ( 1) C 1 - N 17 / 89. RY*( 2) C 13 1.11 1.60 0.038 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 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 /129. BD*( 1) C 9 - H 11 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 /133. BD*( 1) C 13 - H 15 1.08 1.18 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 /135. BD*( 1) C 13 - N 17 2.62 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 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 22. RY*( 1) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 1.25 1.60 0.040 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 1.25 1.60 0.040 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 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 /128. BD*( 1) C 9 - H 10 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 /134. BD*( 1) C 13 - H 16 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 /127. BD*( 1) C 5 - N 17 2.63 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.62 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 / 23. RY*( 2) C 1 0.95 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.96 1.60 0.035 12. BD ( 1) C 9 - N 17 / 88. RY*( 1) C 13 0.50 1.60 0.025 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 0.78 1.60 0.032 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 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 /126. BD*( 1) C 5 - H 8 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 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 2.63 0.77 0.040 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 0.97 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.96 1.60 0.035 16. BD ( 1) C 13 - N 17 / 66. RY*( 1) C 9 0.50 1.60 0.025 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 0.78 1.60 0.032 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 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 /124. BD*( 1) C 5 - H 6 1.08 1.18 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 /116. RY*( 7) N 17 0.79 11.08 0.084 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 /117. RY*( 8) N 17 0.89 11.08 0.088 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 /118. RY*( 9) N 17 0.59 11.08 0.072 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 -0.71144 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71144 127(v) 3. BD ( 1) C 1 - H 4 1.99119 -0.71144 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90675 45(v),89(v),67(v),129(v) 133(v),125(v),131(g),135(g) 127(g) 5. BD ( 1) C 5 - H 6 1.99119 -0.71139 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99119 -0.71139 131(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90678 22(v),66(v),88(v),128(v) 134(v),121(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71138 127(v) 10. BD ( 1) C 9 - H 11 1.99119 -0.71141 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90680 120(v),126(v),132(v),44(v) 23(v),89(v),123(g),135(g) 127(g),88(v) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 131(v) 14. BD ( 1) C 13 - H 15 1.99119 -0.71141 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71138 127(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90680 122(v),124(v),130(v),23(v) 44(v),67(v),123(g),131(g) 127(g) 17. CR ( 1) C 1 1.99946 -10.29153 116(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29154 117(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29153 118(v),80(v),84(v),76(v) 20. CR ( 1) C 13 1.99946 -10.29153 118(v),98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47988 46(v),68(v),90(v),24(v) 22. RY*( 1) C 1 0.00304 0.69106 23. RY*( 2) C 1 0.00304 0.69123 24. RY*( 3) C 1 0.00145 0.91501 25. RY*( 4) C 1 0.00027 0.83174 26. RY*( 5) C 1 0.00001 2.03427 27. RY*( 6) C 1 0.00001 1.89162 28. RY*( 7) C 1 0.00001 1.98203 29. RY*( 8) C 1 0.00001 2.20432 30. RY*( 9) C 1 0.00002 2.03277 31. RY*( 10) C 1 0.00000 3.88488 32. RY*( 1) H 2 0.00050 0.46987 33. RY*( 2) H 2 0.00005 2.16697 34. RY*( 3) H 2 0.00005 2.16318 35. RY*( 4) H 2 0.00000 2.77189 36. RY*( 1) H 3 0.00050 0.46997 37. RY*( 2) H 3 0.00006 2.17020 38. RY*( 3) H 3 0.00005 2.15984 39. RY*( 4) H 3 0.00000 2.77189 40. RY*( 1) H 4 0.00050 0.46987 41. RY*( 2) H 4 0.00005 2.16716 42. RY*( 3) H 4 0.00005 2.16298 43. RY*( 4) H 4 0.00000 2.77189 44. RY*( 1) C 5 0.00304 0.69083 45. RY*( 2) C 5 0.00304 0.69093 46. RY*( 3) C 5 0.00145 0.91412 47. RY*( 4) C 5 0.00027 0.83251 48. RY*( 5) C 5 0.00001 1.87480 49. RY*( 6) C 5 0.00001 1.86779 50. RY*( 7) C 5 0.00001 2.14180 51. RY*( 8) C 5 0.00002 2.11837 52. RY*( 9) C 5 0.00001 2.14241 53. RY*( 10) C 5 0.00000 3.88471 54. RY*( 1) H 6 0.00050 0.46983 55. RY*( 2) H 6 0.00005 2.16092 56. RY*( 3) H 6 0.00006 2.16905 57. RY*( 4) H 6 0.00000 2.77207 58. RY*( 1) H 7 0.00050 0.46984 59. RY*( 2) H 7 0.00006 2.17019 60. RY*( 3) H 7 0.00005 2.15986 61. RY*( 4) H 7 0.00000 2.77203 62. RY*( 1) H 8 0.00050 0.46984 63. RY*( 2) H 8 0.00005 2.16091 64. RY*( 3) H 8 0.00006 2.16908 65. RY*( 4) H 8 0.00000 2.77206 66. RY*( 1) C 9 0.00304 0.69087 67. RY*( 2) C 9 0.00304 0.69118 68. RY*( 3) C 9 0.00145 0.91460 69. RY*( 4) C 9 0.00027 0.83213 70. RY*( 5) C 9 0.00001 1.93632 71. RY*( 6) C 9 0.00001 1.99138 72. RY*( 7) C 9 0.00001 2.02627 73. RY*( 8) C 9 0.00001 2.10609 74. RY*( 9) C 9 0.00001 2.08505 75. RY*( 10) C 9 0.00000 3.88477 76. RY*( 1) H 10 0.00050 0.46997 77. RY*( 2) H 10 0.00005 2.16219 78. RY*( 3) H 10 0.00005 2.16779 79. RY*( 4) H 10 0.00000 2.77193 80. RY*( 1) H 11 0.00050 0.46977 81. RY*( 2) H 11 0.00005 2.16740 82. RY*( 3) H 11 0.00005 2.16269 83. RY*( 4) H 11 0.00000 2.77204 84. RY*( 1) H 12 0.00050 0.46987 85. RY*( 2) H 12 0.00005 2.16634 86. RY*( 3) H 12 0.00005 2.16374 87. RY*( 4) H 12 0.00000 2.77203 88. RY*( 1) C 13 0.00304 0.69087 89. RY*( 2) C 13 0.00304 0.69118 90. RY*( 3) C 13 0.00145 0.91460 91. RY*( 4) C 13 0.00027 0.83212 92. RY*( 5) C 13 0.00001 1.93438 93. RY*( 6) C 13 0.00001 1.99251 94. RY*( 7) C 13 0.00001 2.02520 95. RY*( 8) C 13 0.00001 2.10828 96. RY*( 9) C 13 0.00001 2.08476 97. RY*( 10) C 13 0.00000 3.88478 98. RY*( 1) H 14 0.00050 0.46986 99. RY*( 2) H 14 0.00005 2.16634 100. RY*( 3) H 14 0.00005 2.16372 101. RY*( 4) H 14 0.00000 2.77204 102. RY*( 1) H 15 0.00050 0.46977 103. RY*( 2) H 15 0.00005 2.16762 104. RY*( 3) H 15 0.00005 2.16247 105. RY*( 4) H 15 0.00000 2.77205 106. RY*( 1) H 16 0.00050 0.46998 107. RY*( 2) H 16 0.00005 2.16224 108. RY*( 3) H 16 0.00005 2.16775 109. RY*( 4) H 16 0.00000 2.77192 110. RY*( 1) N 17 0.00070 1.71272 111. RY*( 2) N 17 0.00070 1.71270 112. RY*( 3) N 17 0.00062 1.57248 113. RY*( 4) N 17 0.00058 2.12415 114. RY*( 5) N 17 0.00058 2.12465 115. RY*( 6) N 17 0.00058 2.12370 116. RY*( 7) N 17 0.00022 0.79072 117. RY*( 8) N 17 0.00022 0.78933 118. RY*( 9) N 17 0.00022 0.79006 119. RY*( 10) N 17 0.00000 3.84410 120. BD*( 1) C 1 - H 2 0.00459 0.27779 121. BD*( 1) C 1 - H 3 0.00459 0.27775 122. BD*( 1) C 1 - H 4 0.00459 0.27779 123. BD*( 1) C 1 - N 17 0.01802 0.06145 124. BD*( 1) C 5 - H 6 0.00458 0.27776 125. BD*( 1) C 5 - H 7 0.00458 0.27782 126. BD*( 1) C 5 - H 8 0.00458 0.27776 127. BD*( 1) C 5 - N 17 0.01804 0.06144 128. BD*( 1) C 9 - H 10 0.00458 0.27768 129. BD*( 1) C 9 - H 11 0.00459 0.27781 130. BD*( 1) C 9 - H 12 0.00458 0.27779 131. BD*( 1) C 9 - N 17 0.01803 0.06148 132. BD*( 1) C 13 - H 14 0.00458 0.27780 133. BD*( 1) C 13 - H 15 0.00459 0.27781 134. BD*( 1) C 13 - H 16 0.00458 0.27768 135. BD*( 1) C 13 - N 17 0.01803 0.06148 ------------------------------- Total Lewis 41.82966 ( 99.5944%) Valence non-Lewis 0.12712 ( 0.3027%) Rydberg non-Lewis 0.04321 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-9-3\SP\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\13-Oc t-2013\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\[N(CH3 )4]+ NBO\\1,1\C,0,-2.45827119,-0.70117405,0.25781802\H,0,-2.81098721,- 1.21737709,1.15092109\H,0,-2.81031422,0.33060803,0.25836402\H,0,-2.811 01322,-1.2164441,-0.63581305\C,0,-0.44561203,-2.12481316,0.25767102\H, 0,-0.81424406,-2.6295152,-0.63561005\H,0,0.64450605,-2.11349816,0.2577 2502\H,0,-0.81433206,-2.6297072,1.15080909\C,0,-0.44585503,0.010306,-0 .97471708\H,0,-0.81463806,1.03622508,-0.96453008\H,0,0.64429205,0.0049 35,-0.96561107\H,0,-0.81486006,-0.51079904,-1.85834314\C,0,-0.44582703 ,0.010082,1.49043311\H,0,-0.81473106,-0.51124104,2.37397118\H,0,0.6443 2005,0.004797,1.48125011\H,0,-0.81469106,1.03597608,1.48048811\N,0,-0. 94872707,-0.70152805,0.25780002\\Version=ES64L-G09RevD.01\State=1-A\HF =-214.1812706\RMSD=2.450e-09\Dipole=0.0000771,-0.0001118,-0.0000069\Qu adrupole=-0.0020622,0.0019995,0.0000627,0.0002239,0.0000013,-0.0000173 \PG=C01 [X(C4H12N1)]\\@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 0 minutes 51.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 14:21:18 2013.