Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106927/Gau-25125.inp" -scrdir="/home/scan-user-1/run/106927/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25126. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 6-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9020001.cx1b/rwf --------------------------------------------------- # b3lyp/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=-5/1,2,3; 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 N 0.00001 0.00001 0. C -1.13722 0.86557 0.48588 H -0.90934 1.21511 1.493 H -1.2472 1.71497 -0.18854 H -2.05271 0.27378 0.49392 C 0.16406 -1.1813 0.92524 H 0.98655 -1.79978 0.56551 H 0.38242 -0.81594 1.92886 H -0.7618 -1.75678 0.93031 C -0.30223 -0.49154 -1.3948 H -0.41877 0.36842 -2.05458 H 0.52429 -1.11508 -1.73606 H -1.22423 -1.07276 -1.37208 C 1.27539 0.80727 -0.01631 H 2.08968 0.1736 -0.36819 H 1.14658 1.65708 -0.68685 H 1.48446 1.15735 0.99469 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000009 0.000005 -0.000001 2 6 0 -1.137217 0.865571 0.485875 3 1 0 -0.909336 1.215109 1.493002 4 1 0 -1.247201 1.714973 -0.188536 5 1 0 -2.052708 0.273782 0.493915 6 6 0 0.164057 -1.181302 0.925238 7 1 0 0.986546 -1.799784 0.565511 8 1 0 0.382417 -0.815942 1.928862 9 1 0 -0.761797 -1.756778 0.930314 10 6 0 -0.302229 -0.491537 -1.394800 11 1 0 -0.418771 0.368418 -2.054579 12 1 0 0.524290 -1.115083 -1.736062 13 1 0 -1.224229 -1.072755 -1.372081 14 6 0 1.275391 0.807266 -0.016312 15 1 0 2.089679 0.173604 -0.368190 16 1 0 1.146580 1.657080 -0.686852 17 1 0 1.484462 1.157349 0.994690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509491 0.000000 3 H 2.128954 1.090143 0.000000 4 H 2.128895 1.090142 1.786501 0.000000 5 H 2.128980 1.090139 1.786497 1.786508 0.000000 6 C 1.509459 2.464963 2.686506 3.408893 2.686514 7 H 2.128920 3.408934 3.680243 4.232225 3.679928 8 H 2.128971 2.686817 2.446174 3.680293 3.029258 9 H 2.128878 2.686109 3.028283 3.679741 2.445418 10 C 1.509445 2.464931 3.408903 2.686397 2.686472 11 H 2.128942 2.686491 3.680064 2.445736 3.028783 12 H 2.128896 3.408900 4.232249 3.679977 3.680036 13 H 2.128891 2.686388 3.679970 3.028652 2.445707 14 C 1.509482 2.465009 2.686521 2.686459 3.408985 15 H 2.128948 3.408974 3.680062 3.680063 4.232332 16 H 2.128917 2.686541 3.028843 2.445784 3.680104 17 H 2.128957 2.686490 2.445796 3.028688 3.680087 6 7 8 9 10 6 C 0.000000 7 H 1.090143 0.000000 8 H 1.090151 1.786517 0.000000 9 H 1.090139 1.786514 1.786476 0.000000 10 C 2.464909 2.686126 3.408916 2.686669 0.000000 11 H 3.408905 3.679794 4.232306 3.680178 1.090144 12 H 2.686386 2.445350 3.679848 3.029085 1.090139 13 H 2.686409 3.028260 3.680148 2.445967 1.090144 14 C 2.464951 2.686756 2.686244 3.408894 2.464955 15 H 2.686400 2.446009 3.028266 3.680136 2.686553 16 H 3.408900 3.680208 3.679911 4.232205 2.686409 17 H 2.686556 3.029315 2.445620 3.679940 3.408922 11 12 13 14 15 11 H 0.000000 12 H 1.786503 0.000000 13 H 1.786490 1.786503 0.000000 14 C 2.686504 2.686470 3.408913 0.000000 15 H 3.028891 2.445860 3.680108 1.090142 0.000000 16 H 2.445741 3.028692 3.679983 1.090138 1.786528 17 H 3.680047 3.680066 4.232254 1.090135 1.786472 16 17 16 H 0.000000 17 H 1.786471 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 7 0 -0.000009 0.000005 0.000001 2 6 0 1.139134 0.863323 -0.485384 3 1 0 0.912822 1.212512 -1.492987 4 1 0 1.249873 1.713029 0.188521 5 1 0 2.053644 0.270004 -0.492099 6 6 0 -0.165119 -1.181696 -0.924545 7 1 0 -0.988990 -1.798547 -0.565179 8 1 0 -0.381887 -0.816699 -1.928647 9 1 0 0.759779 -1.758717 -0.928298 10 6 0 0.300043 -0.491030 1.395450 11 1 0 0.417372 0.369207 2.054722 12 1 0 -0.527848 -1.112951 1.736352 13 1 0 1.221095 -1.073800 1.374055 14 6 0 -1.274059 0.809401 0.014478 15 1 0 -2.089746 0.177352 0.366015 16 1 0 -1.144489 1.659485 0.684530 17 1 0 -1.481556 1.159100 -0.996981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6173542 4.6172443 4.6171763 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 213.0873434627 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=43473520. 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) = -214.181270287 A.U. after 12 cycles NFock= 12 Conv=0.71D-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 -- -14.64879 -10.41434 -10.41434 -10.41433 -10.41432 Alpha occ. eigenvalues -- -1.19642 -0.92556 -0.92555 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69895 -0.69895 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58036 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57933 Alpha virt. eigenvalues -- -0.13302 -0.06864 -0.06663 -0.06663 -0.06661 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02630 -0.01161 -0.01160 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00425 0.03887 0.03888 Alpha virt. eigenvalues -- 0.03888 0.29164 0.29164 0.29165 0.29679 Alpha virt. eigenvalues -- 0.29680 0.37130 0.44843 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54826 0.62479 0.62481 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73120 0.73120 0.73828 Alpha virt. eigenvalues -- 0.73828 0.77917 0.77918 0.77918 1.03589 Alpha virt. eigenvalues -- 1.03591 1.27490 1.27494 1.27498 1.30283 Alpha virt. eigenvalues -- 1.30284 1.30284 1.58819 1.61875 1.61877 Alpha virt. eigenvalues -- 1.61878 1.63902 1.63905 1.69274 1.69275 Alpha virt. eigenvalues -- 1.69276 1.82226 1.82228 1.82228 1.83660 Alpha virt. eigenvalues -- 1.86858 1.86858 1.86860 1.90597 1.91321 Alpha virt. eigenvalues -- 1.91322 1.91323 1.92364 1.92364 2.10499 Alpha virt. eigenvalues -- 2.10500 2.10502 2.21822 2.21823 2.21823 Alpha virt. eigenvalues -- 2.40722 2.40725 2.44140 2.44142 2.44143 Alpha virt. eigenvalues -- 2.47238 2.47841 2.47843 2.47844 2.66411 Alpha virt. eigenvalues -- 2.66413 2.66414 2.71267 2.71269 2.75275 Alpha virt. eigenvalues -- 2.75277 2.75278 2.95990 3.03767 3.03767 Alpha virt. eigenvalues -- 3.03768 3.20528 3.20528 3.20529 3.23330 Alpha virt. eigenvalues -- 3.23330 3.23332 3.32453 3.32454 3.96318 Alpha virt. eigenvalues -- 4.31127 4.33174 4.33175 4.33175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64879 -10.41434 -10.41434 -10.41433 -10.41432 1 1 N 1S 0.99272 -0.00001 0.00000 0.00000 -0.00006 2 2S 0.03465 0.00008 0.00001 0.00000 0.00049 3 2PX 0.00000 0.00000 0.00001 -0.00001 0.00000 4 2PY 0.00000 -0.00001 0.00001 0.00001 0.00000 5 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 6 3S 0.00362 0.00017 0.00002 -0.00001 0.00108 7 3PX 0.00000 -0.00008 0.00047 -0.00049 0.00000 8 3PY 0.00000 -0.00053 0.00026 0.00033 0.00008 9 3PZ 0.00000 -0.00041 -0.00043 -0.00034 0.00007 10 4XX -0.00835 0.00013 -0.00010 -0.00020 -0.00027 11 4YY -0.00835 -0.00018 -0.00006 -0.00005 -0.00022 12 4ZZ -0.00835 -0.00006 0.00014 0.00026 -0.00024 13 4XY 0.00000 -0.00005 -0.00027 0.00017 0.00001 14 4XZ 0.00000 -0.00004 0.00015 0.00005 0.00000 15 4YZ 0.00000 -0.00028 0.00000 -0.00011 0.00004 16 2 C 1S 0.00000 -0.21836 0.80958 -0.09267 0.52376 17 2S -0.00003 -0.01118 0.04098 -0.00469 0.02573 18 2PX -0.00020 0.00014 -0.00056 0.00016 -0.00029 19 2PY -0.00015 0.00021 -0.00040 -0.00004 -0.00024 20 2PZ 0.00009 0.00004 0.00029 0.00005 0.00011 21 3S -0.00017 0.00429 -0.01407 0.00160 -0.00604 22 3PX 0.00005 -0.00024 0.00112 -0.00114 -0.00022 23 3PY 0.00004 -0.00126 0.00063 0.00077 0.00001 24 3PZ -0.00002 -0.00092 -0.00100 -0.00077 0.00025 25 4XX 0.00016 0.00188 -0.00720 0.00094 -0.00480 26 4YY 0.00010 0.00198 -0.00713 0.00078 -0.00482 27 4ZZ 0.00004 0.00185 -0.00714 0.00074 -0.00480 28 4XY 0.00013 0.00009 -0.00007 -0.00002 -0.00001 29 4XZ -0.00007 0.00003 0.00007 0.00000 -0.00001 30 4YZ -0.00005 0.00005 0.00007 0.00006 -0.00001 31 3 H 1S -0.00002 -0.00011 -0.00003 -0.00014 -0.00014 32 2S -0.00004 -0.00098 0.00188 -0.00093 0.00121 33 3PX 0.00003 0.00001 -0.00010 0.00005 0.00000 34 3PY 0.00003 0.00008 0.00003 -0.00003 0.00002 35 3PZ -0.00003 0.00007 -0.00012 -0.00001 -0.00007 36 4 H 1S -0.00002 0.00012 0.00007 -0.00001 -0.00017 37 2S -0.00004 0.00016 0.00239 -0.00027 0.00103 38 3PX 0.00004 0.00000 -0.00005 0.00007 0.00002 39 3PY 0.00004 -0.00004 0.00007 -0.00006 0.00006 40 3PZ 0.00000 -0.00003 0.00014 0.00004 0.00004 41 5 H 1S -0.00002 -0.00010 0.00000 0.00014 -0.00014 42 2S -0.00004 -0.00098 0.00204 0.00048 0.00121 43 3PX 0.00005 0.00001 0.00009 -0.00002 0.00006 44 3PY 0.00002 0.00008 -0.00013 0.00001 -0.00004 45 3PZ -0.00002 0.00006 0.00006 0.00005 -0.00002 46 6 C 1S 0.00000 0.92549 0.01625 -0.00559 0.35943 47 2S -0.00003 0.04674 0.00081 -0.00028 0.01741 48 2PX 0.00003 0.00009 -0.00010 0.00011 0.00003 49 2PY 0.00021 0.00066 -0.00005 -0.00008 0.00019 50 2PZ 0.00016 0.00051 0.00010 0.00007 0.00015 51 3S -0.00017 -0.01566 -0.00024 0.00008 -0.00317 52 3PX -0.00001 -0.00019 0.00108 -0.00113 0.00004 53 3PY -0.00005 -0.00123 0.00060 0.00077 0.00043 54 3PZ -0.00004 -0.00095 -0.00098 -0.00078 0.00035 55 4XX 0.00002 -0.00815 -0.00012 0.00007 -0.00337 56 4YY 0.00017 -0.00826 -0.00009 0.00012 -0.00335 57 4ZZ 0.00011 -0.00822 -0.00023 -0.00004 -0.00335 58 4XY 0.00003 -0.00002 0.00010 -0.00008 0.00000 59 4XZ 0.00002 -0.00001 0.00001 -0.00006 0.00000 60 4YZ 0.00014 -0.00010 -0.00002 0.00001 0.00002 61 7 H 1S -0.00002 -0.00001 0.00016 -0.00002 -0.00015 62 2S -0.00004 0.00237 0.00086 -0.00011 0.00071 63 3PX -0.00002 -0.00013 0.00001 0.00007 -0.00003 64 3PY -0.00005 -0.00004 0.00001 -0.00006 -0.00004 65 3PZ -0.00002 0.00012 0.00003 0.00006 -0.00001 66 8 H 1S -0.00002 0.00000 -0.00010 -0.00013 -0.00015 67 2S -0.00004 0.00238 -0.00045 -0.00068 0.00072 68 3PX -0.00001 -0.00003 -0.00008 0.00006 -0.00001 69 3PY -0.00003 0.00013 -0.00001 -0.00002 -0.00001 70 3PZ -0.00004 -0.00012 0.00001 -0.00002 -0.00005 71 9 H 1S -0.00002 0.00000 -0.00007 0.00015 -0.00015 72 2S -0.00004 0.00238 -0.00029 0.00074 0.00073 73 3PX 0.00001 0.00017 -0.00003 -0.00001 0.00003 74 3PY -0.00005 -0.00003 -0.00006 0.00000 -0.00004 75 3PZ -0.00003 0.00005 0.00007 0.00005 -0.00002 76 10 C 1S 0.00000 -0.20439 -0.47774 -0.65372 0.53727 77 2S -0.00003 -0.01047 -0.02420 -0.03309 0.02642 78 2PX -0.00005 0.00005 -0.00004 0.00021 -0.00008 79 2PY 0.00009 0.00007 -0.00017 -0.00023 0.00011 80 2PZ -0.00025 0.00023 0.00042 0.00052 -0.00038 81 3S -0.00017 0.00404 0.00838 0.01138 -0.00627 82 3PX 0.00001 -0.00020 0.00107 -0.00114 -0.00005 83 3PY -0.00002 -0.00120 0.00061 0.00079 0.00028 84 3PZ 0.00006 -0.00101 -0.00102 -0.00082 -0.00012 85 4XX 0.00002 0.00173 0.00416 0.00577 -0.00492 86 4YY 0.00004 0.00173 0.00420 0.00575 -0.00493 87 4ZZ 0.00023 0.00188 0.00429 0.00582 -0.00494 88 4XY -0.00002 0.00002 0.00005 -0.00007 0.00000 89 4XZ 0.00005 0.00004 -0.00006 0.00008 0.00000 90 4YZ -0.00009 0.00008 -0.00007 -0.00007 -0.00002 91 11 H 1S -0.00002 0.00012 -0.00004 -0.00006 -0.00017 92 2S -0.00004 0.00020 -0.00140 -0.00192 0.00107 93 3PX 0.00001 0.00000 -0.00008 0.00006 0.00001 94 3PY 0.00000 -0.00004 -0.00010 -0.00013 0.00005 95 3PZ 0.00005 -0.00003 0.00001 -0.00003 0.00005 96 12 H 1S -0.00002 -0.00011 0.00012 -0.00007 -0.00014 97 2S -0.00004 -0.00096 -0.00060 -0.00201 0.00123 98 3PX 0.00000 0.00001 0.00007 0.00015 -0.00005 99 3PY -0.00002 0.00008 0.00007 0.00001 -0.00005 100 3PZ 0.00005 0.00006 0.00000 0.00001 0.00002 101 13 H 1S -0.00002 -0.00010 -0.00011 0.00009 -0.00014 102 2S -0.00004 -0.00094 -0.00174 -0.00117 0.00125 103 3PX 0.00002 0.00001 -0.00010 -0.00010 0.00005 104 3PY -0.00002 0.00008 -0.00002 0.00006 -0.00005 105 3PZ 0.00004 0.00006 0.00005 0.00005 0.00000 106 14 C 1S 0.00000 -0.20044 -0.31977 0.74176 0.54165 107 2S -0.00003 -0.01027 -0.01620 0.03756 0.02664 108 2PX 0.00023 -0.00011 -0.00031 0.00057 0.00034 109 2PY -0.00014 0.00020 0.00007 -0.00037 -0.00023 110 2PZ 0.00000 0.00009 0.00010 0.00007 -0.00002 111 3S -0.00017 0.00397 0.00562 -0.01295 -0.00635 112 3PX -0.00006 -0.00013 0.00110 -0.00118 0.00026 113 3PY 0.00004 -0.00126 0.00058 0.00080 0.00002 114 3PZ 0.00000 -0.00095 -0.00098 -0.00077 0.00015 115 4XX 0.00020 0.00170 0.00293 -0.00661 -0.00496 116 4YY 0.00009 0.00182 0.00278 -0.00654 -0.00498 117 4ZZ 0.00001 0.00172 0.00277 -0.00652 -0.00497 118 4XY -0.00014 -0.00007 0.00002 0.00010 0.00000 119 4XZ 0.00000 -0.00004 -0.00008 -0.00005 0.00001 120 4YZ 0.00000 0.00008 0.00003 0.00004 -0.00001 121 15 H 1S -0.00002 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0.00000 0.07425 114 3PZ 0.00000 0.00000 0.00000 0.09347 115 4XX -0.00621 0.00000 0.00000 0.00000 0.00166 116 4YY -0.00402 0.00000 0.00000 0.00000 0.00005 117 4ZZ -0.00254 0.00000 0.00000 0.00000 -0.00020 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 121 15 H 1S 0.04380 0.03020 0.02519 0.00678 0.00021 122 2S 0.02313 0.02532 0.02073 0.00562 0.00088 123 3PX 0.00088 -0.00011 0.00031 0.00012 0.00001 124 3PY 0.00067 0.00014 0.00006 0.00005 -0.00009 125 3PZ 0.00019 0.00009 0.00007 0.00049 -0.00001 126 16 H 1S 0.04381 0.00195 0.03554 0.02468 -0.00111 127 2S 0.02313 0.00157 0.02964 0.02045 -0.00208 128 3PX 0.00005 0.00038 -0.00002 0.00000 0.00000 129 3PY 0.00101 0.00001 -0.00006 0.00043 -0.00002 130 3PZ 0.00068 0.00002 0.00036 0.00010 -0.00003 131 17 H 1S 0.04380 0.00073 0.00498 0.05646 -0.00122 132 2S 0.02313 0.00068 0.00420 0.04678 -0.00209 133 3PX 0.00003 0.00035 0.00002 0.00008 0.00000 134 3PY 0.00015 0.00002 0.00039 0.00018 0.00000 135 3PZ 0.00156 0.00002 0.00012 0.00003 -0.00007 116 117 118 119 120 116 4YY 0.00077 117 4ZZ 0.00001 0.00134 118 4XY 0.00000 0.00000 0.00165 119 4XZ 0.00000 0.00000 0.00000 0.00046 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00101 121 15 H 1S -0.00033 -0.00118 0.00272 0.00080 0.00056 122 2S -0.00009 -0.00166 0.00050 0.00015 0.00010 123 3PX -0.00002 -0.00007 0.00003 0.00002 0.00002 124 3PY 0.00000 -0.00001 0.00002 0.00000 0.00000 125 3PZ -0.00002 0.00000 0.00001 -0.00001 -0.00003 126 16 H 1S 0.00072 -0.00041 0.00018 0.00012 0.00327 127 2S 0.00131 -0.00001 0.00003 0.00002 0.00060 128 3PX 0.00000 0.00000 -0.00007 0.00001 -0.00001 129 3PY 0.00000 -0.00010 0.00001 0.00000 0.00008 130 3PZ -0.00005 0.00000 0.00000 0.00000 0.00002 131 17 H 1S -0.00124 0.00372 0.00004 0.00031 0.00117 132 2S -0.00174 0.00341 0.00001 0.00007 0.00022 133 3PX 0.00000 0.00001 -0.00003 -0.00003 0.00000 134 3PY 0.00001 -0.00001 0.00000 0.00000 -0.00005 135 3PZ -0.00006 0.00004 0.00000 0.00001 0.00002 121 122 123 124 125 121 15 H 1S 0.21394 122 2S 0.09195 0.10133 123 3PX 0.00000 0.00000 0.00034 124 3PY 0.00000 0.00000 0.00000 0.00021 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00017 126 16 H 1S -0.00040 -0.00527 0.00001 0.00007 0.00001 127 2S -0.00527 -0.01262 -0.00003 0.00016 0.00005 128 3PX 0.00004 0.00013 0.00000 0.00000 0.00000 129 3PY 0.00005 0.00008 0.00000 0.00000 0.00000 130 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 131 17 H 1S -0.00040 -0.00527 0.00000 0.00002 0.00007 132 2S -0.00527 -0.01262 -0.00006 0.00002 0.00021 133 3PX 0.00002 0.00010 0.00000 0.00000 0.00000 134 3PY 0.00003 0.00009 0.00000 0.00000 0.00000 135 3PZ 0.00003 -0.00001 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21394 127 2S 0.09196 0.10134 128 3PX 0.00000 0.00000 0.00010 129 3PY 0.00000 0.00000 0.00000 0.00036 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 131 17 H 1S -0.00040 -0.00527 0.00000 -0.00001 0.00009 132 2S -0.00527 -0.01263 0.00001 -0.00006 0.00022 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00002 0.00009 0.00000 0.00000 0.00000 135 3PZ 0.00006 0.00008 0.00000 0.00000 0.00001 131 132 133 134 135 131 17 H 1S 0.21394 132 2S 0.09195 0.10133 133 3PX 0.00000 0.00000 0.00012 134 3PY 0.00000 0.00000 0.00000 0.00017 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 Gross orbital populations: 1 1 1 N 1S 1.99176 2 2S 0.77962 3 2PX 0.82470 4 2PY 0.82469 5 2PZ 0.82469 6 3S 0.88672 7 3PX 0.41429 8 3PY 0.41425 9 3PZ 0.41426 10 4XX -0.00312 11 4YY -0.00441 12 4ZZ -0.00288 13 4XY 0.01201 14 4XZ 0.00893 15 4YZ 0.01152 16 2 C 1S 1.99207 17 2S 0.69483 18 2PX 0.64799 19 2PY 0.69825 20 2PZ 0.74464 21 3S 0.60774 22 3PX 0.21302 23 3PY 0.27161 24 3PZ 0.32576 25 4XX -0.00678 26 4YY -0.01072 27 4ZZ -0.00838 28 4XY 0.01229 29 4XZ 0.00440 30 4YZ 0.00880 31 3 H 1S 0.52578 32 2S 0.28075 33 3PX 0.00180 34 3PY 0.00278 35 3PZ 0.00728 36 4 H 1S 0.52579 37 2S 0.28075 38 3PX 0.00191 39 3PY 0.00590 40 3PZ 0.00406 41 5 H 1S 0.52579 42 2S 0.28074 43 3PX 0.00643 44 3PY 0.00323 45 3PZ 0.00220 46 6 C 1S 1.99207 47 2S 0.69478 48 2PX 0.76358 49 2PY 0.63900 50 2PZ 0.68830 51 3S 0.60789 52 3PX 0.34798 53 3PY 0.20258 54 3PZ 0.26007 55 4XX -0.00902 56 4YY -0.00906 57 4ZZ -0.00744 58 4XY 0.00990 59 4XZ 0.00325 60 4YZ 0.01195 61 7 H 1S 0.52577 62 2S 0.28070 63 3PX 0.00554 64 3PY 0.00404 65 3PZ 0.00229 66 8 H 1S 0.52576 67 2S 0.28069 68 3PX 0.00252 69 3PY 0.00201 70 3PZ 0.00733 71 9 H 1S 0.52577 72 2S 0.28070 73 3PX 0.00614 74 3PY 0.00378 75 3PZ 0.00194 76 10 C 1S 1.99207 77 2S 0.69482 78 2PX 0.75787 79 2PY 0.74413 80 2PZ 0.58890 81 3S 0.60775 82 3PX 0.34124 83 3PY 0.32518 84 3PZ 0.14401 85 4XX -0.00898 86 4YY -0.01144 87 4ZZ -0.00394 88 4XY 0.00887 89 4XZ 0.00460 90 4YZ 0.01048 91 11 H 1S 0.52578 92 2S 0.28073 93 3PX 0.00234 94 3PY 0.00531 95 3PZ 0.00421 96 12 H 1S 0.52578 97 2S 0.28074 98 3PX 0.00525 99 3PY 0.00422 100 3PZ 0.00239 101 13 H 1S 0.52578 102 2S 0.28075 103 3PX 0.00641 104 3PY 0.00399 105 3PZ 0.00147 106 14 C 1S 1.99207 107 2S 0.69483 108 2PX 0.61838 109 2PY 0.70646 110 2PZ 0.76606 111 3S 0.60774 112 3PX 0.17844 113 3PY 0.28121 114 3PZ 0.35076 115 4XX -0.00570 116 4YY -0.01089 117 4ZZ -0.00854 118 4XY 0.01269 119 4XZ 0.00388 120 4YZ 0.00816 121 15 H 1S 0.52578 122 2S 0.28074 123 3PX 0.00550 124 3PY 0.00349 125 3PZ 0.00287 126 16 H 1S 0.52579 127 2S 0.28074 128 3PX 0.00158 129 3PY 0.00590 130 3PZ 0.00438 131 17 H 1S 0.52579 132 2S 0.28074 133 3PX 0.00202 134 3PY 0.00280 135 3PZ 0.00703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780379 0.240645 -0.028834 -0.028852 -0.028829 0.240748 2 C 0.240645 4.928586 0.390127 0.390125 0.390128 -0.045935 3 H -0.028834 0.390127 0.499911 -0.023044 -0.023034 -0.002985 4 H -0.028852 0.390125 -0.023044 0.499941 -0.023041 0.003862 5 H -0.028829 0.390128 -0.023034 -0.023041 0.499902 -0.002993 6 C 0.240748 -0.045935 -0.002985 0.003862 -0.002993 4.928871 7 H -0.028835 0.003862 0.000010 -0.000192 0.000010 0.390117 8 H -0.028841 -0.002987 0.003153 0.000010 -0.000388 0.390118 9 H -0.028840 -0.002991 -0.000390 0.000011 0.003159 0.390122 10 C 0.240687 -0.045907 0.003862 -0.002988 -0.002990 -0.045927 11 H -0.028841 -0.002989 0.000010 0.003154 -0.000389 0.003862 12 H -0.028836 0.003862 -0.000192 0.000010 0.000011 -0.002993 13 H -0.028840 -0.002991 0.000011 -0.000389 0.003155 -0.002987 14 C 0.240642 -0.045899 -0.002990 -0.002986 0.003861 -0.045919 15 H -0.028834 0.003861 0.000010 0.000010 -0.000192 -0.002987 16 H -0.028847 -0.002990 -0.000389 0.003155 0.000010 0.003862 17 H -0.028835 -0.002987 0.003155 -0.000389 0.000010 -0.002991 7 8 9 10 11 12 1 N -0.028835 -0.028841 -0.028840 0.240687 -0.028841 -0.028836 2 C 0.003862 -0.002987 -0.002991 -0.045907 -0.002989 0.003862 3 H 0.000010 0.003153 -0.000390 0.003862 0.000010 -0.000192 4 H -0.000192 0.000010 0.000011 -0.002988 0.003154 0.000010 5 H 0.000010 -0.000388 0.003159 -0.002990 -0.000389 0.000011 6 C 0.390117 0.390118 0.390122 -0.045927 0.003862 -0.002993 7 H 0.499840 -0.023030 -0.023025 -0.002991 0.000011 0.003159 8 H -0.023030 0.499836 -0.023033 0.003862 -0.000192 0.000010 9 H -0.023025 -0.023033 0.499842 -0.002990 0.000010 -0.000389 10 C -0.002991 0.003862 -0.002990 4.928614 0.390128 0.390124 11 H 0.000011 -0.000192 0.000010 0.390128 0.499900 -0.023035 12 H 0.003159 0.000010 -0.000389 0.390124 -0.023035 0.499907 13 H -0.000390 0.000010 0.003155 0.390124 -0.023043 -0.023036 14 C -0.002989 -0.002991 0.003862 -0.045918 -0.002990 -0.002990 15 H 0.003154 -0.000390 0.000010 -0.002989 -0.000389 0.003155 16 H 0.000010 0.000011 -0.000192 -0.002987 0.003155 -0.000389 17 H -0.000388 0.003156 0.000010 0.003861 0.000010 0.000010 13 14 15 16 17 1 N -0.028840 0.240642 -0.028834 -0.028847 -0.028835 2 C -0.002991 -0.045899 0.003861 -0.002990 -0.002987 3 H 0.000011 -0.002990 0.000010 -0.000389 0.003155 4 H -0.000389 -0.002986 0.000010 0.003155 -0.000389 5 H 0.003155 0.003861 -0.000192 0.000010 0.000010 6 C -0.002987 -0.045919 -0.002987 0.003862 -0.002991 7 H -0.000390 -0.002989 0.003154 0.000010 -0.000388 8 H 0.000010 -0.002991 -0.000390 0.000011 0.003156 9 H 0.003155 0.003862 0.000010 -0.000192 0.000010 10 C 0.390124 -0.045918 -0.002989 -0.002987 0.003861 11 H -0.023043 -0.002990 -0.000389 0.003155 0.000010 12 H -0.023036 -0.002990 0.003155 -0.000389 0.000010 13 H 0.499922 0.003862 0.000010 0.000010 -0.000192 14 C 0.003862 4.928607 0.390127 0.390123 0.390131 15 H 0.000010 0.390127 0.499899 -0.023037 -0.023036 16 H 0.000010 0.390123 -0.023037 0.499927 -0.023045 17 H -0.000192 0.390131 -0.023036 -0.023045 0.499904 Mulliken charges: 1 1 N -0.397038 2 C -0.195522 3 H 0.181608 4 H 0.181602 5 H 0.181610 6 C -0.195846 7 H 0.181667 8 H 0.181685 9 H 0.181668 10 C -0.195575 11 H 0.181628 12 H 0.181611 13 H 0.181607 14 C -0.195545 15 H 0.181616 16 H 0.181612 17 H 0.181614 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397038 2 C 0.349298 6 C 0.349173 10 C 0.349271 14 C 0.349296 Electronic spatial extent (au): = 447.1318 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= -0.0003 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8371 YY= -25.8378 ZZ= -25.8375 XY= 0.0001 XZ= -0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0004 YY= -0.0003 ZZ= 0.0000 XY= 0.0001 XZ= -0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2103 YYY= -0.2227 ZZZ= 0.6745 XYY= -0.0549 XXY= 0.8779 XXZ= -0.1900 XZZ= 0.2645 YZZ= -0.6567 YYZ= -0.4871 XYZ= -0.3263 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -172.7208 YYYY= -178.2531 ZZZZ= -171.6697 XXXY= -1.6851 XXXZ= -2.9277 YYYX= 1.2236 YYYZ= 4.3782 ZZZX= 3.3855 ZZZY= -2.0682 XXYY= -54.8869 XXZZ= -61.4609 YYZZ= -55.9255 XXYZ= -2.3087 YYXZ= -0.4579 ZZXY= 0.4618 N-N= 2.130873434627D+02 E-N=-9.116355990708D+02 KE= 2.120122100807D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648792 21.960534 2 O -10.414342 15.884786 3 O -10.414335 15.884876 4 O -10.414335 15.884876 5 O -10.414318 15.881038 6 O -1.196423 1.779422 7 O -0.925559 1.425091 8 O -0.925549 1.425093 9 O -0.925545 1.425085 10 O -0.807463 1.477535 11 O -0.698955 1.209764 12 O -0.698952 1.209803 13 O -0.698947 1.209829 14 O -0.622474 1.005209 15 O -0.622469 1.005223 16 O -0.580359 1.123512 17 O -0.580354 1.123512 18 O -0.580350 1.123515 19 O -0.579342 1.322462 20 O -0.579339 1.322461 21 O -0.579334 1.322480 22 V -0.133020 1.097870 23 V -0.068635 1.893934 24 V -0.066630 1.237320 25 V -0.066627 1.237497 26 V -0.066612 1.237312 27 V -0.026313 1.422605 28 V -0.026310 1.422772 29 V -0.026303 1.422710 30 V -0.011608 0.925553 31 V -0.011601 0.925568 32 V -0.004263 1.250566 33 V -0.004260 1.250668 34 V -0.004254 1.250694 35 V 0.038875 1.082396 36 V 0.038876 1.082382 37 V 0.038879 1.082390 38 V 0.291638 1.860569 39 V 0.291643 1.860619 40 V 0.291650 1.860646 41 V 0.296788 1.612205 42 V 0.296796 1.612178 43 V 0.371297 2.561827 44 V 0.448430 1.799466 45 V 0.448437 1.799384 46 V 0.448440 1.799472 47 V 0.548247 2.690194 48 V 0.548250 2.690179 49 V 0.548263 2.690223 50 V 0.624788 2.184281 51 V 0.624805 2.184446 52 V 0.624808 2.184499 53 V 0.678512 2.039309 54 V 0.678520 2.039255 55 V 0.678523 2.039114 56 V 0.679683 2.465149 57 V 0.730029 2.008419 58 V 0.731188 2.542707 59 V 0.731197 2.542684 60 V 0.731203 2.542700 61 V 0.738276 2.409706 62 V 0.738282 2.409712 63 V 0.779174 2.515086 64 V 0.779181 2.515083 65 V 0.779184 2.515079 66 V 1.035892 2.366807 67 V 1.035910 2.366832 68 V 1.274896 2.475874 69 V 1.274939 2.475857 70 V 1.274977 2.475878 71 V 1.302826 2.559917 72 V 1.302837 2.559924 73 V 1.302843 2.559932 74 V 1.588187 3.270639 75 V 1.618752 3.118400 76 V 1.618767 3.118586 77 V 1.618783 3.118250 78 V 1.639020 2.948482 79 V 1.639053 2.948509 80 V 1.692736 3.372513 81 V 1.692753 3.372514 82 V 1.692762 3.372505 83 V 1.822261 2.892473 84 V 1.822275 2.892459 85 V 1.822281 2.892435 86 V 1.836601 2.834269 87 V 1.868578 3.234728 88 V 1.868584 3.234745 89 V 1.868600 3.234764 90 V 1.905975 3.698640 91 V 1.913215 3.202575 92 V 1.913222 3.202616 93 V 1.913234 3.202577 94 V 1.923638 3.138794 95 V 1.923644 3.138796 96 V 2.104991 3.465561 97 V 2.105004 3.465560 98 V 2.105015 3.465588 99 V 2.218221 3.347353 100 V 2.218229 3.347365 101 V 2.218235 3.347374 102 V 2.407221 3.679692 103 V 2.407252 3.679741 104 V 2.441403 3.627848 105 V 2.441417 3.627874 106 V 2.441430 3.627921 107 V 2.472376 3.568687 108 V 2.478414 3.769155 109 V 2.478428 3.769360 110 V 2.478441 3.769233 111 V 2.664115 3.788490 112 V 2.664130 3.788503 113 V 2.664139 3.788518 114 V 2.712665 4.020554 115 V 2.712694 4.020608 116 V 2.752754 4.201696 117 V 2.752774 4.201738 118 V 2.752778 4.201736 119 V 2.959901 4.909614 120 V 3.037667 4.951469 121 V 3.037675 4.951492 122 V 3.037683 4.951468 123 V 3.205275 5.056753 124 V 3.205283 5.056769 125 V 3.205292 5.056769 126 V 3.233302 5.099167 127 V 3.233304 5.099176 128 V 3.233322 5.099173 129 V 3.324531 5.147258 130 V 3.324539 5.147260 131 V 3.963178 10.541003 132 V 4.311275 10.095447 133 V 4.331743 10.115380 134 V 4.331748 10.115366 135 V 4.331752 10.115379 Total kinetic energy from orbitals= 2.120122100807D+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 ( 917502385 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99950 -14.47975 2 N 1 S Val( 2S) 1.25382 -0.81911 3 N 1 S Ryd( 3S) 0.00062 1.57281 4 N 1 S Ryd( 4S) 0.00000 3.84412 5 N 1 px Val( 2p) 1.34528 -0.49706 6 N 1 px Ryd( 3p) 0.00024 0.77527 7 N 1 py Val( 2p) 1.34527 -0.49706 8 N 1 py Ryd( 3p) 0.00024 0.77526 9 N 1 pz Val( 2p) 1.34528 -0.49706 10 N 1 pz Ryd( 3p) 0.00024 0.77525 11 N 1 dxy Ryd( 3d) 0.00102 2.10095 12 N 1 dxz Ryd( 3d) 0.00077 1.80650 13 N 1 dyz Ryd( 3d) 0.00098 2.05433 14 N 1 dx2y2 Ryd( 3d) 0.00082 1.85855 15 N 1 dz2 Ryd( 3d) 0.00096 2.02911 16 C 2 S Cor( 1S) 1.99947 -10.29165 17 C 2 S Val( 2S) 1.11518 -0.47637 18 C 2 S Ryd( 3S) 0.00132 1.10847 19 C 2 S Ryd( 4S) 0.00001 4.13160 20 C 2 px Val( 2p) 0.99787 -0.27902 21 C 2 px Ryd( 3p) 0.00318 0.45241 22 C 2 py Val( 2p) 1.12123 -0.28858 23 C 2 py Ryd( 3p) 0.00313 0.48322 24 C 2 pz Val( 2p) 1.23512 -0.29741 25 C 2 pz Ryd( 3p) 0.00309 0.51165 26 C 2 dxy Ryd( 3d) 0.00121 2.17475 27 C 2 dxz Ryd( 3d) 0.00045 1.92587 28 C 2 dyz Ryd( 3d) 0.00085 2.21745 29 C 2 dx2y2 Ryd( 3d) 0.00045 1.99907 30 C 2 dz2 Ryd( 3d) 0.00082 2.18662 31 H 3 S Val( 1S) 0.72995 -0.09190 32 H 3 S Ryd( 2S) 0.00050 0.47454 33 H 3 px Ryd( 2p) 0.00005 2.14640 34 H 3 py Ryd( 2p) 0.00011 2.22014 35 H 3 pz Ryd( 2p) 0.00034 2.73609 36 H 4 S Val( 1S) 0.72996 -0.09191 37 H 4 S Ryd( 2S) 0.00050 0.47457 38 H 4 px Ryd( 2p) 0.00007 2.13559 39 H 4 py Ryd( 2p) 0.00028 2.56336 40 H 4 pz Ryd( 2p) 0.00015 2.40369 41 H 5 S Val( 1S) 0.72995 -0.09191 42 H 5 S Ryd( 2S) 0.00050 0.47455 43 H 5 px Ryd( 2p) 0.00033 2.61589 44 H 5 py Ryd( 2p) 0.00011 2.32448 45 H 5 pz Ryd( 2p) 0.00006 2.16227 46 C 6 S Cor( 1S) 1.99947 -10.29165 47 C 6 S Val( 2S) 1.11518 -0.47638 48 C 6 S Ryd( 3S) 0.00132 1.10847 49 C 6 S Ryd( 4S) 0.00001 4.13153 50 C 6 px Val( 2p) 1.28169 -0.30105 51 C 6 px Ryd( 3p) 0.00307 0.52322 52 C 6 py Val( 2p) 0.97581 -0.27733 53 C 6 py Ryd( 3p) 0.00318 0.44686 54 C 6 pz Val( 2p) 1.09683 -0.28671 55 C 6 pz Ryd( 3p) 0.00314 0.47712 56 C 6 dxy Ryd( 3d) 0.00087 2.27627 57 C 6 dxz Ryd( 3d) 0.00035 1.96321 58 C 6 dyz Ryd( 3d) 0.00121 2.09822 59 C 6 dx2y2 Ryd( 3d) 0.00060 1.96793 60 C 6 dz2 Ryd( 3d) 0.00073 2.19816 61 H 7 S Val( 1S) 0.72993 -0.09191 62 H 7 S Ryd( 2S) 0.00050 0.47455 63 H 7 px Ryd( 2p) 0.00024 2.54776 64 H 7 py Ryd( 2p) 0.00020 2.35217 65 H 7 pz Ryd( 2p) 0.00007 2.20267 66 H 8 S Val( 1S) 0.72992 -0.09191 67 H 8 S Ryd( 2S) 0.00050 0.47454 68 H 8 px Ryd( 2p) 0.00007 2.19630 69 H 8 py Ryd( 2p) 0.00006 2.18338 70 H 8 pz Ryd( 2p) 0.00037 2.72291 71 H 9 S Val( 1S) 0.72993 -0.09191 72 H 9 S Ryd( 2S) 0.00050 0.47455 73 H 9 px Ryd( 2p) 0.00026 2.63723 74 H 9 py Ryd( 2p) 0.00018 2.32458 75 H 9 pz Ryd( 2p) 0.00006 2.14080 76 C 10 S Cor( 1S) 1.99947 -10.29164 77 C 10 S Val( 2S) 1.11517 -0.47636 78 C 10 S Ryd( 3S) 0.00132 1.10847 79 C 10 S Ryd( 4S) 0.00001 4.13160 80 C 10 px Val( 2p) 1.26764 -0.29994 81 C 10 px Ryd( 3p) 0.00308 0.51975 82 C 10 py Val( 2p) 1.23388 -0.29732 83 C 10 py Ryd( 3p) 0.00309 0.51135 84 C 10 pz Val( 2p) 0.85274 -0.26777 85 C 10 pz Ryd( 3p) 0.00323 0.41618 86 C 10 dxy Ryd( 3d) 0.00089 2.29262 87 C 10 dxz Ryd( 3d) 0.00039 1.93226 88 C 10 dyz Ryd( 3d) 0.00094 2.17180 89 C 10 dx2y2 Ryd( 3d) 0.00045 2.02898 90 C 10 dz2 Ryd( 3d) 0.00110 2.07816 91 H 11 S Val( 1S) 0.72994 -0.09190 92 H 11 S Ryd( 2S) 0.00050 0.47455 93 H 11 px Ryd( 2p) 0.00006 2.17578 94 H 11 py Ryd( 2p) 0.00022 2.55861 95 H 11 pz Ryd( 2p) 0.00022 2.36826 96 H 12 S Val( 1S) 0.72995 -0.09191 97 H 12 S Ryd( 2S) 0.00050 0.47456 98 H 12 px Ryd( 2p) 0.00021 2.53856 99 H 12 py Ryd( 2p) 0.00017 2.38392 100 H 12 pz Ryd( 2p) 0.00011 2.18016 101 H 13 S Val( 1S) 0.72995 -0.09191 102 H 13 S Ryd( 2S) 0.00050 0.47456 103 H 13 px Ryd( 2p) 0.00029 2.64308 104 H 13 py Ryd( 2p) 0.00016 2.35736 105 H 13 pz Ryd( 2p) 0.00005 2.10219 106 C 14 S Cor( 1S) 1.99947 -10.29164 107 C 14 S Val( 2S) 1.11517 -0.47636 108 C 14 S Ryd( 3S) 0.00132 1.10844 109 C 14 S Ryd( 4S) 0.00001 4.13161 110 C 14 px Val( 2p) 0.92514 -0.27338 111 C 14 px Ryd( 3p) 0.00320 0.43425 112 C 14 py Val( 2p) 1.14139 -0.29015 113 C 14 py Ryd( 3p) 0.00312 0.48825 114 C 14 pz Val( 2p) 1.28770 -0.30149 115 C 14 pz Ryd( 3p) 0.00307 0.52476 116 C 14 dxy Ryd( 3d) 0.00124 2.16199 117 C 14 dxz Ryd( 3d) 0.00033 1.95531 118 C 14 dyz Ryd( 3d) 0.00079 2.23945 119 C 14 dx2y2 Ryd( 3d) 0.00050 1.98003 120 C 14 dz2 Ryd( 3d) 0.00090 2.16700 121 H 15 S Val( 1S) 0.72994 -0.09191 122 H 15 S Ryd( 2S) 0.00050 0.47454 123 H 15 px Ryd( 2p) 0.00029 2.51014 124 H 15 py Ryd( 2p) 0.00012 2.35382 125 H 15 pz Ryd( 2p) 0.00009 2.23865 126 H 16 S Val( 1S) 0.72996 -0.09190 127 H 16 S Ryd( 2S) 0.00050 0.47456 128 H 16 px Ryd( 2p) 0.00005 2.11869 129 H 16 py Ryd( 2p) 0.00028 2.56558 130 H 16 pz Ryd( 2p) 0.00017 2.41838 131 H 17 S Val( 1S) 0.72995 -0.09190 132 H 17 S Ryd( 2S) 0.00050 0.47455 133 H 17 px Ryd( 2p) 0.00008 2.14514 134 H 17 py Ryd( 2p) 0.00010 2.22299 135 H 17 pz Ryd( 2p) 0.00031 2.73455 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.29506 1.99950 5.28966 0.00591 7.29506 C 2 -0.48335 1.99947 4.46940 0.01449 6.48335 H 3 0.26905 0.00000 0.72995 0.00100 0.73095 H 4 0.26904 0.00000 0.72996 0.00100 0.73096 H 5 0.26905 0.00000 0.72995 0.00100 0.73095 C 6 -0.48347 1.99947 4.46950 0.01450 6.48347 H 7 0.26907 0.00000 0.72993 0.00100 0.73093 H 8 0.26907 0.00000 0.72992 0.00100 0.73093 H 9 0.26907 0.00000 0.72993 0.00100 0.73093 C 10 -0.48339 1.99947 4.46943 0.01449 6.48339 H 11 0.26906 0.00000 0.72994 0.00100 0.73094 H 12 0.26905 0.00000 0.72995 0.00100 0.73095 H 13 0.26905 0.00000 0.72995 0.00100 0.73095 C 14 -0.48337 1.99947 4.46941 0.01449 6.48337 H 15 0.26905 0.00000 0.72994 0.00100 0.73095 H 16 0.26904 0.00000 0.72996 0.00100 0.73096 H 17 0.26905 0.00000 0.72995 0.00100 0.73095 ======================================================================= * Total * 1.00000 9.99736 31.92672 0.07592 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92672 ( 99.7710% of 32) Natural Minimal Basis 41.92408 ( 99.8192% of 42) Natural Rydberg Basis 0.07592 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.25)2p( 4.04) C 2 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 3 1S( 0.73) H 4 1S( 0.73) H 5 1S( 0.73) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) C 10 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) H 13 1S( 0.73) C 14 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) 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 41.82963 0.17037 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83229 ( 99.476% of 32) ================== ============================ Total Lewis 41.82963 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12714 ( 0.303% of 42) Rydberg non-Lewis 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17037 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98452) BD ( 1) N 1 - C 2 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.6534 -0.0001 0.4952 -0.0001 -0.2784 0.0000 0.0133 -0.0075 -0.0057 0.0037 -0.0061 ( 33.65%) 0.5801* C 2 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.6704 -0.0285 -0.5081 -0.0216 0.2857 0.0121 0.0303 -0.0171 -0.0129 0.0085 -0.0140 2. (1.98452) BD ( 1) N 1 - C 6 ( 66.35%) 0.8145* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.0947 0.0000 0.6778 -0.0001 0.5303 -0.0001 -0.0026 -0.0021 -0.0148 0.0093 -0.0011 ( 33.65%) 0.5801* C 6 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.0972 -0.0041 -0.6955 -0.0295 -0.5441 -0.0231 -0.0060 -0.0047 -0.0337 0.0211 -0.0025 3. (1.98452) BD ( 1) N 1 - C 10 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.1721 0.0000 -0.2817 0.0000 0.8005 -0.0001 -0.0020 0.0057 -0.0093 -0.0010 0.0139 ( 33.65%) 0.5801* C 10 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.1766 -0.0075 0.2890 0.0123 -0.8213 -0.0349 -0.0045 0.0129 -0.0211 -0.0023 0.0317 4. (1.98452) BD ( 1) N 1 - C 14 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.7308 -0.0001 -0.4643 0.0001 -0.0083 0.0000 0.0140 0.0003 -0.0002 -0.0066 0.0089 ( 33.65%) 0.5801* C 14 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.7498 -0.0318 0.4763 0.0202 0.0085 0.0004 0.0318 0.0006 -0.0004 -0.0149 0.0203 5. (1.99118) BD ( 1) C 2 - H 3 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1922 -0.0236 -0.2663 -0.0106 0.7917 -0.0054 0.0036 -0.0111 0.0093 -0.0003 -0.0174 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0013 0.0092 -0.0211 6. (1.99118) BD ( 1) C 2 - H 4 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.0745 0.0189 0.6624 0.0036 0.5388 -0.0181 0.0000 0.0007 0.0197 -0.0108 0.0044 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0053 -0.0190 -0.0119 7. (1.99118) BD ( 1) C 2 - H 5 ( 63.47%) 0.7967* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.7105 0.0076 -0.4794 0.0238 0.0003 -0.0086 -0.0196 0.0012 -0.0006 0.0039 -0.0111 ( 36.53%) 0.6044* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0210 0.0093 0.0015 8. (1.99118) BD ( 1) C 6 - H 7 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.6500 0.0086 -0.4744 -0.0125 0.2950 -0.0216 0.0147 -0.0125 -0.0084 0.0071 -0.0056 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0166 0.0153 -0.0045 9. (1.99118) BD ( 1) C 6 - H 8 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1696 -0.0001 -0.3024 0.0263 0.7838 0.0025 0.0034 -0.0066 0.0156 0.0027 -0.0148 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0047 0.0039 -0.0222 10. (1.99118) BD ( 1) C 6 - H 9 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.7337 -0.0159 -0.4430 -0.0131 0.0077 -0.0165 -0.0159 0.0023 -0.0017 0.0117 -0.0112 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0177 0.0145 0.0026 11. (1.99118) BD ( 1) C 10 - H 11 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.0894 0.0037 0.6863 -0.0208 0.5055 0.0158 0.0030 0.0016 0.0175 -0.0141 -0.0028 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0031 -0.0155 -0.0167 12. (1.99118) BD ( 1) C 10 - H 12 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.6585 0.0170 -0.4864 -0.0001 0.2537 0.0202 0.0175 -0.0069 -0.0043 0.0069 -0.0102 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0154 0.0135 -0.0105 13. (1.99118) BD ( 1) C 10 - H 13 ( 63.47%) 0.7967* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.7253 -0.0075 -0.4555 -0.0006 -0.0330 0.0253 -0.0170 -0.0045 0.0029 0.0090 -0.0112 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0189 0.0128 -0.0034 14. (1.99118) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.6307 -0.0114 -0.5094 0.0233 0.2780 -0.0047 0.0179 -0.0087 -0.0086 0.0001 -0.0073 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0195 0.0102 -0.0069 15. (1.99118) BD ( 1) C 14 - H 16 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.1172 -0.0246 0.6633 0.0026 0.5300 -0.0091 0.0069 0.0055 0.0184 -0.0100 0.0026 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0009 -0.0189 -0.0132 16. (1.99118) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1495 -0.0199 0.2674 0.0096 -0.8005 0.0144 -0.0006 0.0036 -0.0101 -0.0014 0.0202 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0075 -0.0091 0.0198 17. (1.99950) CR ( 1) N 1 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 18. (1.99946) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00070) RY*( 1) N 1 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 0.0000 0.0000 0.0002 0.3055 0.8193 0.1172 0.4351 -0.1796 23. (0.00070) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0013 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0270 -0.3316 0.4353 0.6859 0.4790 24. (0.00062) RY*( 3) N 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 -0.0004 0.0000 -0.0002 0.0000 0.0008 0.0019 -0.0003 0.0005 -0.0015 -0.0014 25. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 5.80%)d16.25( 94.20%) 0.0000 0.0000 0.0013 0.0000 -0.0046 -0.0551 -0.0152 -0.1821 -0.0122 -0.1461 -0.0365 -0.1288 -0.8311 0.4826 -0.0230 26. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 5.74%)d16.41( 94.26%) 0.0000 0.0000 0.0022 0.0000 0.0183 0.2179 0.0009 0.0112 -0.0081 -0.0970 -0.9175 0.2898 0.0553 0.1052 0.0515 27. (0.00058) RY*( 6) N 1 s( 0.00%)p 1.00( 5.76%)d16.35( 94.24%) 0.0000 0.0000 0.0009 0.0000 -0.0067 -0.0802 0.0130 0.1554 -0.0137 -0.1633 0.1034 0.3250 -0.2386 -0.2767 0.8322 28. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 94.26%)d 0.06( 5.74%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0005 0.0000 -0.0006 0.0048 -0.9709 0.0799 -0.0640 0.1598 -0.0367 -0.1416 29. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 94.31%)d 0.06( 5.69%) 0.0000 0.0000 0.0001 0.0000 -0.0048 0.9711 0.0000 0.0028 0.0000 0.0005 0.2123 -0.0455 -0.0797 -0.0187 0.0554 30. (0.00022) RY*( 9) N 1 s( 0.00%)p 1.00( 94.26%)d 0.06( 5.74%) 0.0000 0.0000 0.0003 0.0001 0.0000 -0.0029 -0.0048 0.9709 0.0000 -0.0008 -0.0134 -0.0795 -0.1179 0.1338 -0.1382 31. (0.00000) RY*(10) N 1 s(100.00%) 32. (0.00304) RY*( 1) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 -0.0133 -0.5756 0.0174 0.7545 -0.0002 -0.0090 -0.1230 -0.0612 0.0427 0.2714 -0.0665 33. (0.00304) RY*( 2) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0055 0.2375 0.0044 0.1920 0.0207 0.8986 -0.0818 -0.1369 -0.2017 0.0079 0.1805 34. (0.00145) RY*( 3) C 2 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0330 0.4585 -0.0250 0.3472 0.0141 -0.1954 0.0984 -0.0552 -0.0418 0.0276 -0.0454 35. (0.00027) RY*( 4) C 2 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0255 -0.5863 0.0193 -0.4444 -0.0109 0.2498 0.1217 -0.0685 -0.0518 0.0342 -0.0561 36. (0.00002) RY*( 5) C 2 s( 3.16%)p 0.79( 2.49%)d29.86( 94.35%) 37. (0.00001) RY*( 6) C 2 s( 1.00%)p 2.44( 2.43%)d96.92( 96.57%) 38. (0.00001) RY*( 7) C 2 s( 0.53%)p 8.26( 4.35%)d99.99( 95.13%) 39. (0.00001) RY*( 8) C 2 s( 0.29%)p25.68( 7.36%)d99.99( 92.35%) 40. (0.00001) RY*( 9) C 2 s( 0.67%)p 5.30( 3.55%)d99.99( 95.78%) 41. (0.00000) RY*(10) C 2 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 42. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0026 0.0185 -0.0423 43. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 46. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0106 0.0382 0.0238 47. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 50. (0.00050) RY*( 1) H 5 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0422 -0.0186 -0.0030 51. (0.00005) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00006) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 5 s( 0.26%)p99.99( 99.74%) 54. (0.00304) RY*( 1) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 -0.0217 -0.9433 0.0018 0.0771 0.0016 0.0697 -0.2828 -0.1243 0.0517 -0.0267 -0.0066 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0073 -0.0135 -0.5854 0.0172 0.7469 -0.0385 0.0665 0.0332 0.0917 0.2888 56. (0.00145) RY*( 3) C 6 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0048 -0.0662 0.0342 -0.4755 0.0268 -0.3721 0.0196 0.0153 0.1092 -0.0684 0.0082 57. (0.00027) RY*( 4) C 6 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1911 -0.0037 0.0850 -0.0265 0.6082 -0.0207 0.4758 0.0241 0.0189 0.1352 -0.0847 0.0102 58. (0.00001) RY*( 5) C 6 s( 0.11%)p73.17( 8.34%)d99.99( 91.54%) 59. (0.00001) RY*( 6) C 6 s( 0.06%)p30.76( 1.94%)d99.99( 98.00%) 60. (0.00002) RY*( 7) C 6 s( 3.98%)p 0.14( 0.57%)d23.99( 95.45%) 61. (0.00001) RY*( 8) C 6 s( 1.45%)p 0.73( 1.06%)d67.03( 97.49%) 62. (0.00001) RY*( 9) C 6 s( 0.03%)p99.99( 8.29%)d99.99( 91.68%) 63. (0.00000) RY*(10) C 6 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0333 -0.0307 0.0090 65. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0094 0.0078 -0.0446 69. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0355 -0.0291 -0.0053 73. (0.00005) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00304) RY*( 1) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0214 0.9293 0.0006 0.0240 -0.0044 -0.1913 0.1761 -0.2342 -0.0432 -0.0588 0.0875 77. (0.00304) RY*( 2) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0009 0.0401 0.0207 0.8971 0.0071 0.3071 -0.0548 -0.0501 -0.2591 -0.0141 -0.1611 78. (0.00145) RY*( 3) C 10 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 -0.0087 0.1207 0.0142 -0.1977 -0.0404 0.5615 -0.0147 0.0419 -0.0685 -0.0075 0.1029 79. (0.00027) RY*( 4) C 10 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0067 -0.1544 -0.0110 0.2527 0.0312 -0.7182 -0.0183 0.0519 -0.0848 -0.0094 0.1274 80. (0.00001) RY*( 5) C 10 s( 0.07%)p53.52( 3.64%)d99.99( 96.29%) 81. (0.00001) RY*( 6) C 10 s( 0.52%)p10.95( 5.65%)d99.99( 93.83%) 82. (0.00001) RY*( 7) C 10 s( 1.41%)p 5.11( 7.23%)d64.61( 91.36%) 83. (0.00001) RY*( 8) C 10 s( 0.02%)p17.76( 0.37%)d99.99( 99.61%) 84. (0.00002) RY*( 9) C 10 s( 3.62%)p 0.91( 3.31%)d25.69( 93.07%) 85. (0.00000) RY*(10) C 10 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 86. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0063 0.0311 0.0336 87. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 90. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0309 -0.0271 0.0211 91. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 94. (0.00050) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0378 -0.0256 0.0069 95. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 98. (0.00304) RY*( 1) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0117 0.5090 0.0185 0.8010 0.0002 0.0097 0.1479 -0.0400 -0.0680 0.2631 -0.0384 99. (0.00304) RY*( 2) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0001 0.0025 -0.0003 -0.0130 0.0219 0.9490 -0.0385 0.2316 -0.1995 0.0142 0.0608 100. (0.00145) RY*( 3) C 14 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0369 -0.5127 -0.0235 0.3257 -0.0004 0.0058 -0.1031 -0.0018 0.0012 0.0484 -0.0657 101. (0.00027) RY*( 4) C 14 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0285 0.6557 0.0181 -0.4166 0.0003 -0.0075 -0.1277 -0.0022 0.0014 0.0600 -0.0814 102. (0.00002) RY*( 5) C 14 s( 3.39%)p 0.78( 2.65%)d27.70( 93.96%) 103. (0.00001) RY*( 6) C 14 s( 0.00%)p 1.00( 5.77%)d16.32( 94.23%) 104. (0.00001) RY*( 7) C 14 s( 0.00%)p 1.00( 4.31%)d22.18( 95.69%) 105. (0.00001) RY*( 8) C 14 s( 0.82%)p 8.42( 6.86%)d99.99( 92.32%) 106. (0.00001) RY*( 9) C 14 s( 1.43%)p 0.41( 0.59%)d68.32( 97.98%) 107. (0.00000) RY*(10) C 14 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0391 -0.0204 0.0138 109. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00006) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0019 0.0379 0.0264 113. (0.00005) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00006) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00050) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0152 0.0182 -0.0396 117. (0.00005) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00006) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 120. (0.01803) BD*( 1) N 1 - C 2 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.6534 0.0001 -0.4952 0.0001 0.2784 0.0000 -0.0133 0.0075 0.0057 -0.0037 0.0061 ( 66.35%) -0.8146* C 2 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.6704 0.0285 0.5081 0.0216 -0.2857 -0.0121 -0.0303 0.0171 0.0129 -0.0085 0.0140 121. (0.01803) BD*( 1) N 1 - C 6 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.0947 0.0000 -0.6778 0.0001 -0.5303 0.0001 0.0026 0.0021 0.0148 -0.0093 0.0011 ( 66.35%) -0.8145* C 6 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.0972 0.0041 0.6955 0.0295 0.5441 0.0231 0.0060 0.0047 0.0337 -0.0211 0.0025 122. (0.01803) BD*( 1) N 1 - C 10 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.1721 0.0000 0.2817 0.0000 -0.8005 0.0001 0.0020 -0.0057 0.0093 0.0010 -0.0139 ( 66.35%) -0.8146* C 10 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.1766 0.0075 -0.2890 -0.0123 0.8213 0.0349 0.0045 -0.0129 0.0211 0.0023 -0.0317 123. (0.01803) BD*( 1) N 1 - C 14 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.7308 0.0001 0.4643 -0.0001 0.0083 0.0000 -0.0140 -0.0003 0.0002 0.0066 -0.0089 ( 66.35%) -0.8146* C 14 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.7498 0.0318 -0.4763 -0.0202 -0.0085 -0.0004 -0.0318 -0.0006 0.0004 0.0149 -0.0203 124. (0.00458) BD*( 1) C 2 - H 3 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1922 0.0236 0.2663 0.0106 -0.7917 0.0054 -0.0036 0.0111 -0.0093 0.0003 0.0174 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0013 -0.0092 0.0211 125. (0.00458) BD*( 1) C 2 - H 4 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.0745 -0.0189 -0.6624 -0.0036 -0.5388 0.0181 0.0000 -0.0007 -0.0197 0.0108 -0.0044 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0053 0.0190 0.0119 126. (0.00458) BD*( 1) C 2 - H 5 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.7105 -0.0076 0.4794 -0.0238 -0.0003 0.0086 0.0196 -0.0012 0.0006 -0.0039 0.0111 ( 63.47%) -0.7967* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0210 -0.0093 -0.0015 127. (0.00458) BD*( 1) C 6 - H 7 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.6500 -0.0086 0.4744 0.0125 -0.2950 0.0216 -0.0147 0.0125 0.0084 -0.0071 0.0056 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0166 -0.0153 0.0045 128. (0.00458) BD*( 1) C 6 - H 8 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1696 0.0001 0.3024 -0.0263 -0.7838 -0.0025 -0.0034 0.0066 -0.0156 -0.0027 0.0148 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0047 -0.0039 0.0222 129. (0.00459) BD*( 1) C 6 - H 9 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.7337 0.0159 0.4430 0.0131 -0.0077 0.0165 0.0159 -0.0023 0.0017 -0.0117 0.0112 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0177 -0.0145 -0.0026 130. (0.00458) BD*( 1) C 10 - H 11 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.0894 -0.0037 -0.6863 0.0208 -0.5055 -0.0158 -0.0030 -0.0016 -0.0175 0.0141 0.0028 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0031 0.0155 0.0167 131. (0.00459) BD*( 1) C 10 - H 12 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.6585 -0.0170 0.4864 0.0001 -0.2537 -0.0202 -0.0175 0.0069 0.0043 -0.0069 0.0102 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0154 -0.0135 0.0105 132. (0.00459) BD*( 1) C 10 - H 13 ( 36.53%) 0.6044* C 10 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.7253 0.0075 0.4555 0.0006 0.0330 -0.0253 0.0170 0.0045 -0.0029 -0.0090 0.0112 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0189 -0.0128 0.0034 133. (0.00458) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.6307 0.0114 0.5094 -0.0233 -0.2780 0.0047 -0.0179 0.0087 0.0086 -0.0001 0.0073 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0195 -0.0102 0.0069 134. (0.00458) BD*( 1) C 14 - H 16 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.1172 0.0246 -0.6633 -0.0026 -0.5300 0.0091 -0.0069 -0.0055 -0.0184 0.0100 -0.0026 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0009 0.0189 0.0132 135. (0.00458) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1495 0.0199 -0.2674 -0.0096 0.8005 -0.0144 0.0006 -0.0036 0.0101 0.0014 -0.0202 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0075 0.0091 -0.0198 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) N 1 - C 2 / 54. RY*( 1) C 6 0.76 1.60 0.031 1. BD ( 1) N 1 - C 2 / 55. RY*( 2) C 6 0.52 1.60 0.026 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 0.96 1.60 0.035 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 1.13 1.60 0.038 1. BD ( 1) N 1 - C 2 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 1. BD ( 1) N 1 - C 2 /127. BD*( 1) C 6 - H 7 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /131. BD*( 1) C 10 - H 12 1.08 1.18 0.032 1. BD ( 1) N 1 - C 2 /133. BD*( 1) C 14 - H 15 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 0.84 1.60 0.033 2. BD ( 1) N 1 - C 6 / 77. RY*( 2) C 10 1.28 1.60 0.041 2. BD ( 1) N 1 - C 6 / 98. RY*( 1) C 14 0.76 1.60 0.031 2. BD ( 1) N 1 - C 6 / 99. RY*( 2) C 14 0.52 1.60 0.026 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /125. BD*( 1) C 2 - H 4 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 / 33. RY*( 2) C 2 1.06 1.60 0.037 3. BD ( 1) N 1 - C 10 / 55. RY*( 2) C 6 1.25 1.60 0.040 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 1.24 1.60 0.040 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /124. BD*( 1) C 2 - H 3 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /128. BD*( 1) C 6 - H 8 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /135. BD*( 1) C 14 - H 17 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 1.27 1.60 0.040 4. BD ( 1) N 1 - C 14 / 54. RY*( 1) C 6 1.12 1.60 0.038 4. BD ( 1) N 1 - C 14 / 76. RY*( 1) C 10 0.96 1.60 0.035 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /126. BD*( 1) C 2 - H 5 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /129. BD*( 1) C 6 - H 9 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 1.08 1.18 0.032 5. BD ( 1) C 2 - H 3 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 6. BD ( 1) C 2 - H 4 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 7. BD ( 1) C 2 - H 5 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 8. BD ( 1) C 6 - H 7 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 9. BD ( 1) C 6 - H 8 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 10. BD ( 1) C 6 - H 9 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 12. BD ( 1) C 10 - H 12 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 14. BD ( 1) C 14 - H 15 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 15. BD ( 1) C 14 - H 16 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 16. BD ( 1) C 14 - H 17 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.77 15.39 0.097 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.77 15.39 0.097 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.77 15.39 0.097 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.77 15.39 0.097 18. CR ( 1) C 2 / 29. RY*( 8) N 1 0.51 11.08 0.067 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.53 10.76 0.067 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.53 10.76 0.067 19. CR ( 1) C 6 / 30. RY*( 9) N 1 0.54 11.08 0.069 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.53 10.76 0.067 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.53 10.76 0.067 20. CR ( 1) C 10 / 28. RY*( 7) N 1 0.76 11.08 0.082 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.53 10.76 0.067 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.53 10.76 0.067 21. CR ( 1) C 14 / 29. RY*( 8) N 1 0.63 11.08 0.075 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 1.98452 -0.90683 98(v),131(v),127(v),133(v) 76(v),54(v),121(g),122(g) 123(g),55(v) 2. BD ( 1) N 1 - C 6 1.98452 -0.90686 77(v),130(v),134(v),125(v) 33(v),98(v),122(g),120(g) 123(g),99(v) 3. BD ( 1) N 1 - C 10 1.98452 -0.90687 55(v),99(v),128(v),124(v) 135(v),33(v),121(g),120(g) 123(g) 4. BD ( 1) N 1 - C 14 1.98452 -0.90684 32(v),54(v),132(v),126(v) 129(v),76(v),121(g),122(g) 120(g) 5. BD ( 1) C 2 - H 3 1.99118 -0.71142 122(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71141 121(v) 7. BD ( 1) C 2 - H 5 1.99118 -0.71142 123(v) 8. BD ( 1) C 6 - H 7 1.99118 -0.71143 120(v) 9. BD ( 1) C 6 - H 8 1.99118 -0.71142 122(v) 10. BD ( 1) C 6 - H 9 1.99118 -0.71143 123(v) 11. BD ( 1) C 10 - H 11 1.99118 -0.71141 121(v) 12. BD ( 1) C 10 - H 12 1.99118 -0.71142 120(v) 13. BD ( 1) C 10 - H 13 1.99118 -0.71141 123(v) 14. BD ( 1) C 14 - H 15 1.99118 -0.71142 120(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71141 121(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71142 122(v) 17. CR ( 1) N 1 1.99950 -14.47989 34(v),78(v),100(v),56(v) 18. CR ( 1) C 2 1.99946 -10.29150 42(v),46(v),50(v),29(v) 19. CR ( 1) C 6 1.99946 -10.29151 30(v),64(v),68(v),72(v) 20. CR ( 1) C 10 1.99946 -10.29150 28(v),86(v),90(v),94(v) 21. CR ( 1) C 14 1.99946 -10.29150 29(v),108(v),112(v),116(v) 22. RY*( 1) N 1 0.00070 1.71277 23. RY*( 2) N 1 0.00070 1.71277 24. RY*( 3) N 1 0.00062 1.57251 25. RY*( 4) N 1 0.00058 2.12398 26. RY*( 5) N 1 0.00058 2.12435 27. RY*( 6) N 1 0.00058 2.12422 28. RY*( 7) N 1 0.00022 0.79022 29. RY*( 8) N 1 0.00022 0.78987 30. RY*( 9) N 1 0.00022 0.79024 31. RY*( 10) N 1 0.00000 3.84413 32. RY*( 1) C 2 0.00304 0.69100 33. RY*( 2) C 2 0.00304 0.69099 34. RY*( 3) C 2 0.00145 0.91451 35. RY*( 4) C 2 0.00027 0.83222 36. RY*( 5) C 2 0.00002 2.11659 37. RY*( 6) C 2 0.00001 1.90535 38. RY*( 7) C 2 0.00001 2.12610 39. RY*( 8) C 2 0.00001 1.89099 40. RY*( 9) C 2 0.00001 2.10660 41. RY*( 10) C 2 0.00000 3.88481 42. RY*( 1) H 3 0.00050 0.46982 43. RY*( 2) H 3 0.00005 2.16197 44. RY*( 3) H 3 0.00005 2.16817 45. RY*( 4) H 3 0.00000 2.77218 46. RY*( 1) H 4 0.00050 0.46985 47. RY*( 2) H 4 0.00005 2.16651 48. RY*( 3) H 4 0.00005 2.16368 49. RY*( 4) H 4 0.00000 2.77214 50. RY*( 1) H 5 0.00050 0.46983 51. RY*( 2) H 5 0.00005 2.16092 52. RY*( 3) H 5 0.00006 2.16923 53. RY*( 4) H 5 0.00000 2.77218 54. RY*( 1) C 6 0.00304 0.69107 55. RY*( 2) C 6 0.00304 0.69108 56. RY*( 3) C 6 0.00145 0.91449 57. RY*( 4) C 6 0.00027 0.83239 58. RY*( 5) C 6 0.00001 2.10405 59. RY*( 6) C 6 0.00001 1.95280 60. RY*( 7) C 6 0.00002 2.08337 61. RY*( 8) C 6 0.00001 1.96147 62. RY*( 9) C 6 0.00001 2.04375 63. RY*( 10) C 6 0.00000 3.88458 64. RY*( 1) H 7 0.00050 0.46983 65. RY*( 2) H 7 0.00005 2.16702 66. RY*( 3) H 7 0.00005 2.16316 67. RY*( 4) H 7 0.00000 2.77211 68. RY*( 1) H 8 0.00050 0.46982 69. RY*( 2) H 8 0.00006 2.17031 70. RY*( 3) H 8 0.00005 2.15991 71. RY*( 4) H 8 0.00000 2.77205 72. RY*( 1) H 9 0.00050 0.46983 73. RY*( 2) H 9 0.00005 2.16404 74. RY*( 3) H 9 0.00005 2.16614 75. RY*( 4) H 9 0.00000 2.77212 76. RY*( 1) C 10 0.00304 0.69109 77. RY*( 2) C 10 0.00304 0.69103 78. RY*( 3) C 10 0.00145 0.91454 79. RY*( 4) C 10 0.00027 0.83224 80. RY*( 5) C 10 0.00001 2.19870 81. RY*( 6) C 10 0.00001 1.85693 82. RY*( 7) C 10 0.00001 2.03798 83. RY*( 8) C 10 0.00001 2.02576 84. RY*( 9) C 10 0.00002 2.02621 85. RY*( 10) C 10 0.00000 3.88475 86. RY*( 1) H 11 0.00050 0.46983 87. RY*( 2) H 11 0.00006 2.17012 88. RY*( 3) H 11 0.00005 2.16008 89. RY*( 4) H 11 0.00000 2.77213 90. RY*( 1) H 12 0.00050 0.46984 91. RY*( 2) H 12 0.00006 2.16844 92. RY*( 3) H 12 0.00005 2.16175 93. RY*( 4) H 12 0.00000 2.77214 94. RY*( 1) H 13 0.00050 0.46984 95. RY*( 2) H 13 0.00006 2.16997 96. RY*( 3) H 13 0.00005 2.16017 97. RY*( 4) H 13 0.00000 2.77217 98. RY*( 1) C 14 0.00304 0.69100 99. RY*( 2) C 14 0.00304 0.69099 100. RY*( 3) C 14 0.00145 0.91448 101. RY*( 4) C 14 0.00027 0.83224 102. RY*( 5) C 14 0.00002 2.10312 103. RY*( 6) C 14 0.00001 1.88077 104. RY*( 7) C 14 0.00001 2.14395 105. RY*( 8) C 14 0.00001 1.88407 106. RY*( 9) C 14 0.00001 2.13371 107. RY*( 10) C 14 0.00000 3.88481 108. RY*( 1) H 15 0.00050 0.46982 109. RY*( 2) H 15 0.00005 2.16023 110. RY*( 3) H 15 0.00006 2.16990 111. RY*( 4) H 15 0.00000 2.77217 112. RY*( 1) H 16 0.00050 0.46984 113. RY*( 2) H 16 0.00005 2.16113 114. RY*( 3) H 16 0.00006 2.16908 115. RY*( 4) H 16 0.00000 2.77213 116. RY*( 1) H 17 0.00050 0.46983 117. RY*( 2) H 17 0.00005 2.16156 118. RY*( 3) H 17 0.00006 2.16860 119. RY*( 4) H 17 0.00000 2.77220 120. BD*( 1) N 1 - C 2 0.01803 0.06151 121. BD*( 1) N 1 - C 6 0.01803 0.06152 122. BD*( 1) N 1 - C 10 0.01803 0.06155 123. BD*( 1) N 1 - C 14 0.01803 0.06152 124. BD*( 1) C 2 - H 3 0.00458 0.27786 125. BD*( 1) C 2 - H 4 0.00458 0.27786 126. BD*( 1) C 2 - H 5 0.00458 0.27787 127. BD*( 1) C 6 - H 7 0.00458 0.27785 128. BD*( 1) C 6 - H 8 0.00458 0.27784 129. BD*( 1) C 6 - H 9 0.00459 0.27785 130. BD*( 1) C 10 - H 11 0.00458 0.27787 131. BD*( 1) C 10 - H 12 0.00459 0.27786 132. BD*( 1) C 10 - H 13 0.00459 0.27786 133. BD*( 1) C 14 - H 15 0.00458 0.27786 134. BD*( 1) C 14 - H 16 0.00458 0.27787 135. BD*( 1) C 14 - H 17 0.00458 0.27788 ------------------------------- Total Lewis 41.82963 ( 99.5944%) Valence non-Lewis 0.12714 ( 0.3027%) Rydberg non-Lewis 0.04323 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-15-4\SP\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\06-M ar-2015\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\N(CH3) 4+ NBO\\1,1\N,0,0.000009,0.000005,-0.000001\C,0,-1.137217,0.865571,0.4 85875\H,0,-0.909336,1.215109,1.493002\H,0,-1.247201,1.714973,-0.188536 \H,0,-2.052708,0.273782,0.493915\C,0,0.164057,-1.181302,0.925238\H,0,0 .986546,-1.799784,0.565511\H,0,0.382417,-0.815942,1.928862\H,0,-0.7617 97,-1.756778,0.930314\C,0,-0.302229,-0.491537,-1.3948\H,0,-0.418771,0. 368418,-2.054579\H,0,0.52429,-1.115083,-1.736062\H,0,-1.224229,-1.0727 55,-1.372081\C,0,1.275391,0.807266,-0.016312\H,0,2.089679,0.173604,-0. 36819\H,0,1.14658,1.65708,-0.686852\H,0,1.484462,1.157349,0.99469\\Ver sion=ES64L-G09RevD.01\State=1-A\HF=-214.1812703\RMSD=7.058e-09\Dipole= 0.0000086,-0.0001132,0.000112\Quadrupole=0.0002784,-0.0002423,-0.00003 61,-0.0000393,-0.0000398,-0.0001255\PG=C01 [X(C4H12N1)]\\@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 37.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Fri Mar 6 14:43:22 2015.