Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80277/Gau-2408.inp" -scrdir="/home/scan-user-1/run/80277/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2409. 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 15-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5424789.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; -------------- Energy [NMe4]+ -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.00012 0.00004 -0.00004 C -1.49371 -0.00602 -0.21843 H -1.69791 -0.27415 -1.25519 H -1.94567 -0.73679 0.45252 H -1.8857 0.98875 -0.00574 C 0.29754 0.37045 1.43268 H -0.1674 -0.36367 2.09093 H 1.37775 0.37283 1.57927 H -0.10898 1.362 1.63245 C 0.55661 -1.37266 -0.29072 H 0.33744 -1.63045 -1.327 H 1.63463 -1.35723 -0.12944 H 0.08853 -2.09284 0.38058 C 0.63963 1.00816 -0.92355 H 0.2309 1.99502 -0.70591 H 1.717 1.00489 -0.7572 H 0.41982 0.73175 -1.95492 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000118 0.000042 -0.000038 2 6 0 -1.493712 -0.006020 -0.218432 3 1 0 -1.697910 -0.274153 -1.255186 4 1 0 -1.945667 -0.736789 0.452517 5 1 0 -1.885700 0.988753 -0.005735 6 6 0 0.297538 0.370448 1.432681 7 1 0 -0.167401 -0.363668 2.090926 8 1 0 1.377747 0.372829 1.579267 9 1 0 -0.108981 1.362004 1.632451 10 6 0 0.556614 -1.372658 -0.290715 11 1 0 0.337443 -1.630446 -1.326998 12 1 0 1.634631 -1.357231 -0.129443 13 1 0 0.088530 -2.092836 0.380579 14 6 0 0.639630 1.008160 -0.923547 15 1 0 0.230903 1.995022 -0.705913 16 1 0 1.716995 1.004887 -0.757202 17 1 0 0.419819 0.731754 -1.954918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509489 0.000000 3 H 2.129102 1.090161 0.000000 4 H 2.129058 1.090165 1.786523 0.000000 5 H 2.129085 1.090169 1.786428 1.786361 0.000000 6 C 1.509465 2.465051 3.409098 2.686757 2.686609 7 H 2.128943 2.687033 3.680616 2.446596 3.029452 8 H 2.128776 3.408889 4.232301 3.680475 3.679902 9 H 2.128805 2.686026 3.679695 3.028298 2.445343 10 C 1.509553 2.465109 2.686968 2.686658 3.409160 11 H 2.129146 2.687156 2.446906 3.029503 3.680802 12 H 2.128694 3.408844 3.680514 3.679967 4.232219 13 H 2.129053 2.686467 3.028977 2.445812 3.680083 14 C 1.509453 2.465136 2.686709 3.409129 2.687015 15 H 2.128750 2.686281 3.028395 3.679974 2.445983 16 H 2.128729 3.408936 3.680422 4.232251 3.680268 17 H 2.129156 2.687247 2.446681 3.680745 3.029980 6 7 8 9 10 6 C 0.000000 7 H 1.090129 0.000000 8 H 1.090112 1.786534 0.000000 9 H 1.090114 1.786493 1.786521 0.000000 10 C 2.464880 2.685977 2.686600 3.408806 0.000000 11 H 3.408958 3.679918 3.679908 4.232303 1.090125 12 H 2.685689 3.027297 2.445156 3.679496 1.090123 13 H 2.686703 2.445569 3.029594 3.679961 1.090135 14 C 2.464856 3.408850 2.685617 2.686773 2.464886 15 H 2.686497 3.680268 3.028004 2.446258 3.408775 16 H 2.685695 3.679093 2.444110 3.028558 2.686413 17 H 3.409006 4.232450 3.679255 3.680497 2.686417 11 12 13 14 15 11 H 0.000000 12 H 1.786472 0.000000 13 H 1.786500 1.786523 0.000000 14 C 2.686323 2.686206 3.408905 0.000000 15 H 3.679825 3.679724 4.232177 1.090100 0.000000 16 H 3.028665 2.445499 3.679991 1.090136 1.786468 17 H 2.445620 3.028529 3.680028 1.090157 1.786491 16 17 16 H 0.000000 17 H 1.786558 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 0.000118 -0.000042 -0.000038 2 6 0 1.493672 0.005159 -0.218729 3 1 0 1.697775 0.271937 -1.255851 4 1 0 1.946047 0.736574 0.451234 5 1 0 1.885307 -0.989507 -0.004885 6 6 0 -0.297406 -0.368569 1.433193 7 1 0 0.167951 0.366172 2.090445 8 1 0 -1.377588 -0.370341 1.579991 9 1 0 0.108759 -1.360039 1.634103 10 6 0 -0.556127 1.372520 -0.292294 11 1 0 -0.337055 1.628947 -1.328936 12 1 0 -1.634118 1.357719 -0.130795 13 1 0 -0.087627 2.093337 0.378023 14 6 0 -0.640209 -1.009041 -0.922183 15 1 0 -0.231830 -1.995797 -0.703415 16 1 0 -1.717540 -1.005136 -0.755633 17 1 0 -0.420488 -0.733990 -1.953936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176275 4.6169605 4.6168830 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 213.0855677242 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) = -214.181278835 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19641 -0.92556 -0.92554 -0.92554 -0.80746 Alpha occ. eigenvalues -- -0.69898 -0.69894 -0.69893 -0.62248 -0.62247 Alpha occ. eigenvalues -- -0.58036 -0.58036 -0.58035 -0.57936 -0.57934 Alpha occ. eigenvalues -- -0.57931 Alpha virt. eigenvalues -- -0.13302 -0.06864 -0.06665 -0.06662 -0.06660 Alpha virt. eigenvalues -- -0.02633 -0.02631 -0.02629 -0.01161 -0.01160 Alpha virt. eigenvalues -- -0.00428 -0.00425 -0.00425 0.03887 0.03888 Alpha virt. eigenvalues -- 0.03889 0.29163 0.29163 0.29166 0.29678 Alpha virt. eigenvalues -- 0.29679 0.37129 0.44842 0.44843 0.44846 Alpha virt. eigenvalues -- 0.54821 0.54824 0.54831 0.62474 0.62480 Alpha virt. eigenvalues -- 0.62488 0.67848 0.67852 0.67855 0.67968 Alpha virt. eigenvalues -- 0.73002 0.73117 0.73120 0.73123 0.73828 Alpha virt. eigenvalues -- 0.73829 0.77914 0.77919 0.77922 1.03590 Alpha virt. eigenvalues -- 1.03591 1.27475 1.27495 1.27507 1.30281 Alpha virt. eigenvalues -- 1.30283 1.30285 1.58817 1.61870 1.61876 Alpha virt. eigenvalues -- 1.61878 1.63903 1.63905 1.69260 1.69271 Alpha virt. eigenvalues -- 1.69290 1.82224 1.82227 1.82232 1.83660 Alpha virt. eigenvalues -- 1.86850 1.86858 1.86869 1.90597 1.91318 Alpha virt. eigenvalues -- 1.91324 1.91328 1.92364 1.92365 2.10496 Alpha virt. eigenvalues -- 2.10502 2.10506 2.21818 2.21822 2.21829 Alpha virt. eigenvalues -- 2.40723 2.40724 2.44137 2.44141 2.44148 Alpha virt. eigenvalues -- 2.47238 2.47835 2.47839 2.47855 2.66411 Alpha virt. eigenvalues -- 2.66413 2.66418 2.71266 2.71270 2.75271 Alpha virt. eigenvalues -- 2.75275 2.75283 2.95992 3.03759 3.03772 Alpha virt. eigenvalues -- 3.03777 3.20527 3.20530 3.20532 3.23323 Alpha virt. eigenvalues -- 3.23333 3.23339 3.32453 3.32454 3.96315 Alpha virt. eigenvalues -- 4.31126 4.33173 4.33174 4.33175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64879 -10.41434 -10.41434 -10.41434 -10.41432 1 1 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 2 2S 0.03465 0.00002 0.00002 -0.00002 0.00050 3 2PX 0.00000 -0.00001 -0.00002 -0.00001 0.00000 4 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00001 0.00002 0.00000 6 3S 0.00362 0.00005 0.00003 -0.00005 0.00109 7 3PX 0.00000 -0.00020 -0.00058 -0.00029 0.00001 8 3PY 0.00000 0.00065 -0.00017 -0.00009 -0.00003 9 3PZ 0.00000 0.00001 -0.00031 0.00061 0.00004 10 4XX -0.00835 0.00009 0.00023 0.00023 -0.00024 11 4YY -0.00835 -0.00023 -0.00020 0.00008 -0.00022 12 4ZZ -0.00835 0.00011 -0.00005 -0.00028 -0.00026 13 4XY 0.00000 0.00022 -0.00007 -0.00001 -0.00001 14 4XZ 0.00000 0.00000 -0.00017 0.00008 0.00001 15 4YZ 0.00000 0.00016 -0.00015 0.00014 0.00001 16 2 C 1S 0.00000 -0.22250 -0.65764 -0.50061 0.50341 17 2S -0.00003 -0.01130 -0.03332 -0.02531 0.02470 18 2PX -0.00027 0.00021 0.00061 0.00043 -0.00037 19 2PY 0.00000 -0.00015 0.00004 0.00002 0.00000 20 2PZ 0.00004 -0.00003 0.00000 -0.00019 0.00005 21 3S -0.00017 0.00401 0.01157 0.00857 -0.00565 22 3PX 0.00007 -0.00048 -0.00140 -0.00069 -0.00028 23 3PY 0.00000 0.00151 -0.00040 -0.00022 -0.00006 24 3PZ -0.00001 0.00002 -0.00070 0.00141 0.00014 25 4XX 0.00027 0.00200 0.00592 0.00448 -0.00463 26 4YY 0.00001 0.00197 0.00577 0.00437 -0.00464 27 4ZZ 0.00002 0.00191 0.00573 0.00445 -0.00463 28 4XY 0.00000 -0.00013 0.00004 0.00001 0.00000 29 4XZ -0.00004 -0.00001 0.00004 -0.00011 -0.00001 30 4YZ 0.00000 -0.00001 0.00002 -0.00003 0.00000 31 3 H 1S -0.00002 -0.00006 -0.00010 0.00013 -0.00014 32 2S -0.00004 -0.00082 -0.00212 -0.00061 0.00115 33 3PX 0.00005 0.00002 0.00006 0.00001 0.00002 34 3PY 0.00000 -0.00010 0.00001 -0.00003 0.00002 35 3PZ -0.00002 0.00002 0.00013 0.00009 -0.00006 36 4 H 1S -0.00002 -0.00012 0.00007 -0.00008 -0.00015 37 2S -0.00004 -0.00113 -0.00124 -0.00169 0.00108 38 3PX 0.00005 0.00003 0.00000 0.00001 0.00004 39 3PY 0.00001 -0.00008 -0.00011 -0.00002 0.00005 40 3PZ 0.00000 0.00001 -0.00008 -0.00012 0.00003 41 5 H 1S -0.00002 0.00014 -0.00003 -0.00006 -0.00016 42 2S -0.00004 0.00018 -0.00180 -0.00158 0.00105 43 3PX 0.00005 -0.00002 0.00003 0.00001 0.00004 44 3PY -0.00001 0.00004 0.00015 0.00007 -0.00006 45 3PZ 0.00000 -0.00003 0.00002 -0.00010 0.00001 46 6 C 1S 0.00000 -0.12171 -0.15233 0.80512 0.54753 47 2S -0.00003 -0.00620 -0.00774 0.04080 0.02693 48 2PX 0.00005 0.00003 0.00011 0.00018 0.00008 49 2PY 0.00007 -0.00017 0.00001 0.00017 0.00011 50 2PZ -0.00026 0.00008 0.00018 -0.00070 -0.00040 51 3S -0.00017 0.00226 0.00276 -0.01420 -0.00642 52 3PX -0.00001 -0.00045 -0.00134 -0.00069 0.00009 53 3PY -0.00002 0.00151 -0.00040 -0.00023 0.00001 54 3PZ 0.00006 -0.00001 -0.00073 0.00148 -0.00020 55 4XX 0.00002 0.00103 0.00126 -0.00707 -0.00502 56 4YY 0.00003 0.00113 0.00135 -0.00704 -0.00502 57 4ZZ 0.00025 0.00105 0.00142 -0.00721 -0.00502 58 4XY 0.00001 -0.00002 -0.00001 -0.00002 0.00000 59 4XZ -0.00006 0.00002 0.00009 0.00007 0.00000 60 4YZ -0.00007 -0.00012 0.00003 0.00004 0.00000 61 7 H 1S -0.00002 -0.00011 0.00012 0.00003 -0.00015 62 2S -0.00004 -0.00083 0.00024 0.00215 0.00121 63 3PX 0.00000 0.00005 0.00004 0.00011 0.00003 64 3PY 0.00000 -0.00007 -0.00005 0.00012 0.00005 65 3PZ 0.00005 0.00002 -0.00002 0.00002 0.00005 66 8 H 1S -0.00002 -0.00007 -0.00015 -0.00001 -0.00014 67 2S -0.00004 -0.00062 -0.00114 0.00191 0.00123 68 3PX -0.00003 0.00002 0.00003 -0.00016 -0.00007 69 3PY -0.00001 -0.00010 0.00003 0.00001 0.00000 70 3PZ 0.00005 0.00000 0.00005 -0.00005 0.00002 71 9 H 1S -0.00002 0.00015 0.00001 0.00006 -0.00016 72 2S -0.00004 0.00048 -0.00031 0.00227 0.00118 73 3PX 0.00000 -0.00002 0.00007 0.00010 0.00002 74 3PY -0.00003 0.00002 0.00007 -0.00013 -0.00007 75 3PZ 0.00005 -0.00002 0.00004 -0.00005 0.00002 76 10 C 1S 0.00000 0.85876 0.16298 -0.14451 0.44845 77 2S -0.00003 0.04345 0.00823 -0.00728 0.02191 78 2PX 0.00010 0.00028 0.00018 0.00003 0.00012 79 2PY -0.00024 -0.00072 -0.00007 0.00012 -0.00030 80 2PZ 0.00005 0.00012 0.00009 -0.00016 0.00006 81 3S -0.00017 -0.01484 -0.00274 0.00237 -0.00469 82 3PX -0.00002 -0.00047 -0.00135 -0.00068 0.00014 83 3PY 0.00006 0.00155 -0.00040 -0.00021 -0.00035 84 3PZ -0.00001 0.00001 -0.00071 0.00140 0.00015 85 4XX 0.00005 -0.00756 -0.00152 0.00121 -0.00415 86 4YY 0.00023 -0.00771 -0.00138 0.00130 -0.00414 87 4ZZ 0.00002 -0.00753 -0.00144 0.00135 -0.00415 88 4XY -0.00010 0.00006 0.00008 0.00003 -0.00001 89 4XZ 0.00002 -0.00001 -0.00001 0.00001 0.00000 90 4YZ -0.00005 0.00001 0.00006 -0.00011 -0.00001 91 11 H 1S -0.00002 0.00004 -0.00003 0.00016 -0.00014 92 2S -0.00004 0.00236 0.00030 0.00044 0.00099 93 3PX -0.00001 0.00006 0.00010 0.00002 0.00000 94 3PY 0.00005 -0.00005 0.00004 -0.00001 0.00003 95 3PZ -0.00002 -0.00016 0.00000 0.00003 -0.00005 96 12 H 1S -0.00002 0.00002 -0.00013 -0.00010 -0.00015 97 2S -0.00004 0.00226 -0.00022 -0.00089 0.00094 98 3PX -0.00003 -0.00015 -0.00003 0.00001 -0.00006 99 3PY 0.00004 -0.00009 0.00002 0.00001 0.00002 100 3PZ -0.00001 0.00002 0.00006 -0.00009 0.00000 101 13 H 1S -0.00002 -0.00002 0.00015 -0.00005 -0.00016 102 2S -0.00004 0.00205 0.00117 -0.00064 0.00092 103 3PX -0.00001 0.00011 0.00006 0.00005 0.00002 104 3PY 0.00005 0.00005 -0.00001 0.00002 0.00005 105 3PZ 0.00000 0.00012 0.00000 -0.00009 0.00003 106 14 C 1S 0.00000 -0.42941 0.70987 -0.25782 0.48087 107 2S -0.00003 -0.02178 0.03592 -0.01301 0.02356 108 2PX 0.00011 -0.00009 0.00035 -0.00001 0.00015 109 2PY 0.00018 -0.00036 0.00039 -0.00011 0.00025 110 2PZ 0.00016 -0.00020 0.00039 -0.00025 0.00021 111 3S -0.00017 0.00762 -0.01228 0.00434 -0.00526 112 3PX -0.00003 -0.00043 -0.00136 -0.00067 0.00016 113 3PY -0.00004 0.00154 -0.00043 -0.00022 0.00014 114 3PZ -0.00004 0.00005 -0.00073 0.00141 0.00028 115 4XX 0.00006 0.00371 -0.00632 0.00220 -0.00443 116 4YY 0.00013 0.00391 -0.00624 0.00225 -0.00444 117 4ZZ 0.00011 0.00374 -0.00628 0.00241 -0.00442 118 4XY 0.00008 0.00000 -0.00008 -0.00002 0.00001 119 4XZ 0.00008 0.00000 -0.00007 0.00001 0.00001 120 4YZ 0.00012 0.00006 -0.00006 0.00004 0.00001 121 15 H 1S -0.00002 0.00012 0.00009 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116 4YY 0.00140 117 4ZZ -0.00003 0.00146 118 4XY 0.00000 0.00000 0.00086 119 4XZ 0.00000 0.00000 0.00000 0.00067 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00120 121 15 H 1S 0.00252 -0.00112 0.00175 0.00012 0.00056 122 2S 0.00275 -0.00194 0.00031 0.00002 0.00010 123 3PX -0.00004 -0.00002 -0.00002 0.00000 0.00001 124 3PY 0.00003 -0.00004 0.00005 0.00001 0.00001 125 3PZ -0.00002 0.00000 0.00000 0.00001 -0.00005 126 16 H 1S -0.00115 -0.00113 0.00000 0.00042 0.00000 127 2S -0.00221 -0.00204 0.00000 0.00007 0.00000 128 3PX -0.00005 -0.00006 0.00000 0.00002 0.00000 129 3PY 0.00000 0.00000 -0.00007 0.00000 0.00001 130 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 131 17 H 1S -0.00109 0.00342 0.00006 0.00059 0.00095 132 2S -0.00178 0.00334 0.00001 0.00010 0.00017 133 3PX -0.00001 -0.00002 0.00000 -0.00004 0.00000 134 3PY 0.00000 -0.00003 0.00001 0.00000 -0.00005 135 3PZ -0.00005 0.00004 0.00001 0.00002 0.00003 121 122 123 124 125 121 15 H 1S 0.21395 122 2S 0.09196 0.10133 123 3PX 0.00000 0.00000 0.00016 124 3PY 0.00000 0.00000 0.00000 0.00044 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 126 16 H 1S -0.00040 -0.00527 0.00008 0.00000 0.00000 127 2S -0.00527 -0.01263 0.00024 -0.00007 0.00000 128 3PX 0.00004 -0.00001 0.00000 0.00000 0.00000 129 3PY 0.00005 0.00018 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 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 -0.00001 -0.00003 0.00021 133 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 134 3PY 0.00006 0.00020 0.00000 0.00000 0.00000 135 3PZ 0.00002 -0.00004 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21395 127 2S 0.09196 0.10134 128 3PX 0.00000 0.00000 0.00050 129 3PY 0.00000 0.00000 0.00000 0.00011 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 131 17 H 1S -0.00040 -0.00527 0.00002 0.00000 0.00006 132 2S -0.00527 -0.01262 -0.00005 0.00001 0.00021 133 3PX 0.00007 0.00023 0.00000 0.00000 0.00000 134 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 3PZ 0.00002 -0.00005 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21393 132 2S 0.09194 0.10130 133 3PX 0.00000 0.00000 0.00013 134 3PY 0.00000 0.00000 0.00000 0.00012 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 Gross orbital populations: 1 1 1 N 1S 1.99176 2 2S 0.77962 3 2PX 0.82467 4 2PY 0.82468 5 2PZ 0.82470 6 3S 0.88675 7 3PX 0.41427 8 3PY 0.41430 9 3PZ 0.41426 10 4XX -0.00222 11 4YY -0.00286 12 4ZZ -0.00252 13 4XY 0.00992 14 4XZ 0.00924 15 4YZ 0.01049 16 2 C 1S 1.99207 17 2S 0.69481 18 2PX 0.56312 19 2PY 0.76605 20 2PZ 0.76171 21 3S 0.60775 22 3PX 0.11394 23 3PY 0.35082 24 3PZ 0.34575 25 4XX -0.00135 26 4YY -0.00850 27 4ZZ -0.00779 28 4XY 0.00640 29 4XZ 0.00531 30 4YZ 0.00554 31 3 H 1S 0.52577 32 2S 0.28074 33 3PX 0.00180 34 3PY 0.00262 35 3PZ 0.00744 36 4 H 1S 0.52577 37 2S 0.28073 38 3PX 0.00284 39 3PY 0.00478 40 3PZ 0.00425 41 5 H 1S 0.52577 42 2S 0.28075 43 3PX 0.00253 44 3PY 0.00688 45 3PZ 0.00245 46 6 C 1S 1.99207 47 2S 0.69483 48 2PX 0.75801 49 2PY 0.75372 50 2PZ 0.57917 51 3S 0.60777 52 3PX 0.34137 53 3PY 0.33635 54 3PZ 0.13267 55 4XX -0.00720 56 4YY -0.00842 57 4ZZ -0.00274 58 4XY 0.00459 59 4XZ 0.00532 60 4YZ 0.00805 61 7 H 1S 0.52578 62 2S 0.28072 63 3PX 0.00316 64 3PY 0.00454 65 3PZ 0.00417 66 8 H 1S 0.52580 67 2S 0.28073 68 3PX 0.00792 69 3PY 0.00224 70 3PZ 0.00171 71 9 H 1S 0.52580 72 2S 0.28072 73 3PX 0.00293 74 3PY 0.00708 75 3PZ 0.00185 76 10 C 1S 1.99207 77 2S 0.69481 78 2PX 0.73787 79 2PY 0.59467 80 2PZ 0.75831 81 3S 0.60784 82 3PX 0.31792 83 3PY 0.15081 84 3PZ 0.34181 85 4XX -0.00702 86 4YY -0.00416 87 4ZZ -0.00777 88 4XY 0.00751 89 4XZ 0.00342 90 4YZ 0.00761 91 11 H 1S 0.52577 92 2S 0.28069 93 3PX 0.00229 94 3PY 0.00209 95 3PZ 0.00748 96 12 H 1S 0.52579 97 2S 0.28074 98 3PX 0.00802 99 3PY 0.00150 100 3PZ 0.00234 101 13 H 1S 0.52578 102 2S 0.28071 103 3PX 0.00299 104 3PY 0.00468 105 3PZ 0.00420 106 14 C 1S 1.99207 107 2S 0.69482 108 2PX 0.72873 109 2PY 0.67343 110 2PZ 0.68874 111 3S 0.60777 112 3PX 0.30721 113 3PY 0.24267 114 3PZ 0.26055 115 4XX -0.00690 116 4YY -0.00701 117 4ZZ -0.00671 118 4XY 0.00648 119 4XZ 0.00484 120 4YZ 0.00890 121 15 H 1S 0.52580 122 2S 0.28072 123 3PX 0.00270 124 3PY 0.00715 125 3PZ 0.00201 126 16 H 1S 0.52579 127 2S 0.28075 128 3PX 0.00804 129 3PY 0.00187 130 3PZ 0.00195 131 17 H 1S 0.52577 132 2S 0.28072 133 3PX 0.00224 134 3PY 0.00201 135 3PZ 0.00761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780391 0.240668 -0.028829 -0.028831 -0.028828 0.240662 2 C 0.240668 4.928625 0.390119 0.390119 0.390112 -0.045901 3 H -0.028829 0.390119 0.499894 -0.023033 -0.023046 0.003860 4 H -0.028831 0.390119 -0.023033 0.499893 -0.023051 -0.002984 5 H -0.028828 0.390112 -0.023046 -0.023051 0.499930 -0.002994 6 C 0.240662 -0.045901 0.003860 -0.002984 -0.002994 4.928610 7 H -0.028834 -0.002984 0.000010 0.003150 -0.000388 0.390130 8 H -0.028848 0.003861 -0.000192 0.000010 0.000011 0.390141 9 H -0.028855 -0.002989 0.000011 -0.000390 0.003158 0.390124 10 C 0.240702 -0.045899 -0.002984 -0.002992 0.003860 -0.045924 11 H -0.028818 -0.002984 0.003149 -0.000388 0.000010 0.003860 12 H -0.028865 0.003863 0.000010 0.000011 -0.000192 -0.002991 13 H -0.028834 -0.002987 -0.000389 0.003155 0.000011 -0.002989 14 C 0.240699 -0.045894 -0.002982 0.003860 -0.002990 -0.045916 15 H -0.028853 -0.002988 -0.000389 0.000010 0.003156 -0.002984 16 H -0.028854 0.003862 0.000010 -0.000192 0.000010 -0.003000 17 H -0.028815 -0.002985 0.003151 0.000010 -0.000387 0.003860 7 8 9 10 11 12 1 N -0.028834 -0.028848 -0.028855 0.240702 -0.028818 -0.028865 2 C -0.002984 0.003861 -0.002989 -0.045899 -0.002984 0.003863 3 H 0.000010 -0.000192 0.000011 -0.002984 0.003149 0.000010 4 H 0.003150 0.000010 -0.000390 -0.002992 -0.000388 0.000011 5 H -0.000388 0.000011 0.003158 0.003860 0.000010 -0.000192 6 C 0.390130 0.390141 0.390124 -0.045924 0.003860 -0.002991 7 H 0.499878 -0.023032 -0.023039 -0.002988 0.000011 -0.000391 8 H -0.023032 0.499908 -0.023035 -0.002996 0.000010 0.003160 9 H -0.023039 -0.023035 0.499914 0.003864 -0.000192 0.000011 10 C -0.002988 -0.002996 0.003864 4.928754 0.390125 0.390126 11 H 0.000011 0.000010 -0.000192 0.390125 0.499812 -0.023030 12 H -0.000391 0.003160 0.000011 0.390126 -0.023030 0.499929 13 H 0.003155 -0.000388 0.000010 0.390115 -0.023031 -0.023038 14 C 0.003862 -0.002995 -0.002987 -0.045936 -0.002989 -0.002989 15 H 0.000010 -0.000390 0.003153 0.003864 0.000011 0.000010 16 H 0.000011 0.003165 -0.000389 -0.002993 -0.000389 0.003157 17 H -0.000192 0.000011 0.000010 -0.002991 0.003156 -0.000389 13 14 15 16 17 1 N -0.028834 0.240699 -0.028853 -0.028854 -0.028815 2 C -0.002987 -0.045894 -0.002988 0.003862 -0.002985 3 H -0.000389 -0.002982 -0.000389 0.000010 0.003151 4 H 0.003155 0.003860 0.000010 -0.000192 0.000010 5 H 0.000011 -0.002990 0.003156 0.000010 -0.000387 6 C -0.002989 -0.045916 -0.002984 -0.003000 0.003860 7 H 0.003155 0.003862 0.000010 0.000011 -0.000192 8 H -0.000388 -0.002995 -0.000390 0.003165 0.000011 9 H 0.000010 -0.002987 0.003153 -0.000389 0.000010 10 C 0.390115 -0.045936 0.003864 -0.002993 -0.002991 11 H -0.023031 -0.002989 0.000011 -0.000389 0.003156 12 H -0.023038 -0.002989 0.000010 0.003157 -0.000389 13 H 0.499867 0.003861 -0.000192 0.000010 0.000011 14 C 0.003861 4.928616 0.390129 0.390132 0.390123 15 H -0.000192 0.390129 0.499913 -0.023041 -0.023035 16 H 0.000010 0.390132 -0.023041 0.499935 -0.023033 17 H 0.000011 0.390123 -0.023035 -0.023033 0.499845 Mulliken charges: 1 1 N -0.397057 2 C -0.195618 3 H 0.181630 4 H 0.181642 5 H 0.181620 6 C -0.195564 7 H 0.181632 8 H 0.181600 9 H 0.181621 10 C -0.195709 11 H 0.181679 12 H 0.181609 13 H 0.181654 14 C -0.195603 15 H 0.181616 16 H 0.181598 17 H 0.181651 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397057 2 C 0.349274 6 C 0.349289 10 C 0.349233 14 C 0.349261 Electronic spatial extent (au): = 447.1389 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0002 Z= -0.0003 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8359 YY= -25.8387 ZZ= -25.8372 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0014 YY= -0.0014 ZZ= 0.0000 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0769 YYY= 0.5676 ZZZ= 0.7852 XYY= -0.6461 XXY= -0.0074 XXZ= -0.3078 XZZ= -0.4225 YZZ= -0.5567 YYZ= -0.4823 XYZ= -0.0803 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.9300 YYYY= -171.5636 ZZZZ= -170.0963 XXXY= 0.2357 XXXZ= -1.9750 YYYX= -3.1740 YYYZ= 0.4992 ZZZX= -1.5490 ZZZY= -1.3588 XXYY= -59.3635 XXZZ= -60.8104 YYZZ= -58.1312 XXYZ= 0.8592 YYXZ= 3.5256 ZZXY= 2.9392 N-N= 2.130855677242D+02 E-N=-9.116320613587D+02 KE= 2.120121434049D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648794 21.960535 2 O -10.414338 15.884870 3 O -10.414337 15.884873 4 O -10.414335 15.884867 5 O -10.414318 15.880967 6 O -1.196411 1.779406 7 O -0.925559 1.425052 8 O -0.925544 1.425117 9 O -0.925541 1.425068 10 O -0.807464 1.477553 11 O -0.698979 1.209691 12 O -0.698938 1.209808 13 O -0.698927 1.209864 14 O -0.622478 1.005216 15 O -0.622467 1.005216 16 O -0.580363 1.123527 17 O -0.580358 1.123548 18 O -0.580348 1.123575 19 O -0.579363 1.322480 20 O -0.579339 1.322420 21 O -0.579307 1.322420 22 V -0.133020 1.097953 23 V -0.068643 1.893880 24 V -0.066648 1.237023 25 V -0.066624 1.237842 26 V -0.066596 1.237544 27 V -0.026331 1.422811 28 V -0.026311 1.422617 29 V -0.026291 1.422680 30 V -0.011613 0.925556 31 V -0.011596 0.925556 32 V -0.004279 1.250189 33 V -0.004252 1.250817 34 V -0.004250 1.250652 35 V 0.038873 1.082395 36 V 0.038876 1.082371 37 V 0.038886 1.082377 38 V 0.291626 1.860488 39 V 0.291629 1.860468 40 V 0.291660 1.860735 41 V 0.296783 1.612214 42 V 0.296790 1.612197 43 V 0.371288 2.561732 44 V 0.448423 1.799330 45 V 0.448428 1.799396 46 V 0.448464 1.799652 47 V 0.548207 2.690113 48 V 0.548244 2.690196 49 V 0.548307 2.690179 50 V 0.624738 2.183597 51 V 0.624796 2.184318 52 V 0.624877 2.185179 53 V 0.678481 2.040222 54 V 0.678523 2.039515 55 V 0.678548 2.038662 56 V 0.679683 2.464478 57 V 0.730023 2.009479 58 V 0.731174 2.542696 59 V 0.731198 2.541942 60 V 0.731226 2.542493 61 V 0.738279 2.409714 62 V 0.738289 2.409745 63 V 0.779141 2.515200 64 V 0.779190 2.515077 65 V 0.779223 2.515014 66 V 1.035897 2.366795 67 V 1.035911 2.366812 68 V 1.274754 2.475647 69 V 1.274952 2.475908 70 V 1.275067 2.476018 71 V 1.302809 2.559893 72 V 1.302829 2.559913 73 V 1.302849 2.559935 74 V 1.588173 3.270647 75 V 1.618704 3.118802 76 V 1.618760 3.118753 77 V 1.618779 3.117777 78 V 1.639026 2.948479 79 V 1.639046 2.948505 80 V 1.692597 3.373083 81 V 1.692711 3.372378 82 V 1.692898 3.371929 83 V 1.822245 2.892472 84 V 1.822266 2.892414 85 V 1.822325 2.892450 86 V 1.836603 2.834273 87 V 1.868500 3.234546 88 V 1.868576 3.234683 89 V 1.868694 3.234936 90 V 1.905969 3.698551 91 V 1.913177 3.202524 92 V 1.913237 3.202626 93 V 1.913281 3.202713 94 V 1.923636 3.138791 95 V 1.923646 3.138806 96 V 2.104961 3.465566 97 V 2.105020 3.465518 98 V 2.105057 3.465612 99 V 2.218183 3.347280 100 V 2.218223 3.347347 101 V 2.218285 3.347456 102 V 2.407227 3.679720 103 V 2.407241 3.679725 104 V 2.441373 3.628108 105 V 2.441408 3.627965 106 V 2.441478 3.627618 107 V 2.472377 3.568694 108 V 2.478355 3.769622 109 V 2.478395 3.769375 110 V 2.478551 3.768736 111 V 2.664113 3.788476 112 V 2.664133 3.788520 113 V 2.664176 3.788556 114 V 2.712658 4.020524 115 V 2.712697 4.020590 116 V 2.752713 4.201588 117 V 2.752749 4.201675 118 V 2.752831 4.201792 119 V 2.959916 4.909653 120 V 3.037592 4.951339 121 V 3.037715 4.951563 122 V 3.037766 4.951585 123 V 3.205267 5.056774 124 V 3.205302 5.056842 125 V 3.205322 5.056773 126 V 3.233229 5.099057 127 V 3.233333 5.099155 128 V 3.233394 5.099365 129 V 3.324534 5.147278 130 V 3.324538 5.147292 131 V 3.963146 10.540897 132 V 4.311260 10.095462 133 V 4.331733 10.115282 134 V 4.331740 10.115394 135 V 4.331753 10.115423 Total kinetic energy from orbitals= 2.120121434049D+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: Energy [NMe4]+ 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 N 1 S Cor( 1S) 1.99950 -14.47976 2 N 1 S Val( 2S) 1.25384 -0.81911 3 N 1 S Ryd( 3S) 0.00062 1.57279 4 N 1 S Ryd( 4S) 0.00000 3.84410 5 N 1 px Val( 2p) 1.34527 -0.49706 6 N 1 px Ryd( 3p) 0.00024 0.77529 7 N 1 py Val( 2p) 1.34528 -0.49706 8 N 1 py Ryd( 3p) 0.00024 0.77521 9 N 1 pz Val( 2p) 1.34528 -0.49706 10 N 1 pz Ryd( 3p) 0.00024 0.77530 11 N 1 dxy Ryd( 3d) 0.00085 1.90077 12 N 1 dxz Ryd( 3d) 0.00080 1.83601 13 N 1 dyz Ryd( 3d) 0.00090 1.95523 14 N 1 dx2y2 Ryd( 3d) 0.00100 2.07613 15 N 1 dz2 Ryd( 3d) 0.00101 2.08121 16 C 2 S Cor( 1S) 1.99947 -10.29166 17 C 2 S Val( 2S) 1.11517 -0.47637 18 C 2 S Ryd( 3S) 0.00132 1.10829 19 C 2 S Ryd( 4S) 0.00001 4.13163 20 C 2 px Val( 2p) 0.78948 -0.26285 21 C 2 px Ryd( 3p) 0.00325 0.40034 22 C 2 py Val( 2p) 1.28775 -0.30151 23 C 2 py Ryd( 3p) 0.00307 0.52472 24 C 2 pz Val( 2p) 1.27709 -0.30067 25 C 2 pz Ryd( 3p) 0.00307 0.52213 26 C 2 dxy Ryd( 3d) 0.00049 2.05045 27 C 2 dxz Ryd( 3d) 0.00041 1.96826 28 C 2 dyz Ryd( 3d) 0.00062 2.13906 29 C 2 dx2y2 Ryd( 3d) 0.00126 2.11718 30 C 2 dz2 Ryd( 3d) 0.00098 2.22864 31 H 3 S Val( 1S) 0.72992 -0.09189 32 H 3 S Ryd( 2S) 0.00050 0.47449 33 H 3 px Ryd( 2p) 0.00008 2.12442 34 H 3 py Ryd( 2p) 0.00008 2.20960 35 H 3 pz Ryd( 2p) 0.00034 2.76856 36 H 4 S Val( 1S) 0.72993 -0.09191 37 H 4 S Ryd( 2S) 0.00050 0.47454 38 H 4 px Ryd( 2p) 0.00015 2.22468 39 H 4 py Ryd( 2p) 0.00019 2.46563 40 H 4 pz Ryd( 2p) 0.00016 2.41227 41 H 5 S Val( 1S) 0.72994 -0.09191 42 H 5 S Ryd( 2S) 0.00050 0.47456 43 H 5 px Ryd( 2p) 0.00013 2.19389 44 H 5 py Ryd( 2p) 0.00031 2.71615 45 H 5 pz Ryd( 2p) 0.00007 2.19261 46 C 6 S Cor( 1S) 1.99947 -10.29164 47 C 6 S Val( 2S) 1.11517 -0.47636 48 C 6 S Ryd( 3S) 0.00132 1.10854 49 C 6 S Ryd( 4S) 0.00001 4.13157 50 C 6 px Val( 2p) 1.26794 -0.29996 51 C 6 px Ryd( 3p) 0.00308 0.51980 52 C 6 py Val( 2p) 1.25739 -0.29914 53 C 6 py Ryd( 3p) 0.00308 0.51724 54 C 6 pz Val( 2p) 0.82887 -0.26592 55 C 6 pz Ryd( 3p) 0.00324 0.41025 56 C 6 dxy Ryd( 3d) 0.00053 2.07615 57 C 6 dxz Ryd( 3d) 0.00044 1.96211 58 C 6 dyz Ryd( 3d) 0.00069 2.08291 59 C 6 dx2y2 Ryd( 3d) 0.00084 2.26895 60 C 6 dz2 Ryd( 3d) 0.00127 2.11379 61 H 7 S Val( 1S) 0.72994 -0.09189 62 H 7 S Ryd( 2S) 0.00050 0.47453 63 H 7 px Ryd( 2p) 0.00010 2.28294 64 H 7 py Ryd( 2p) 0.00018 2.45602 65 H 7 pz Ryd( 2p) 0.00022 2.36370 66 H 8 S Val( 1S) 0.72997 -0.09191 67 H 8 S Ryd( 2S) 0.00050 0.47461 68 H 8 px Ryd( 2p) 0.00037 2.82024 69 H 8 py Ryd( 2p) 0.00006 2.16564 70 H 8 pz Ryd( 2p) 0.00007 2.11679 71 H 9 S Val( 1S) 0.72996 -0.09189 72 H 9 S Ryd( 2S) 0.00050 0.47455 73 H 9 px Ryd( 2p) 0.00009 2.25491 74 H 9 py Ryd( 2p) 0.00033 2.71840 75 H 9 pz Ryd( 2p) 0.00008 2.12941 76 C 10 S Cor( 1S) 1.99947 -10.29165 77 C 10 S Val( 2S) 1.11520 -0.47638 78 C 10 S Ryd( 3S) 0.00132 1.10852 79 C 10 S Ryd( 4S) 0.00001 4.13151 80 C 10 px Val( 2p) 1.21855 -0.29615 81 C 10 px Ryd( 3p) 0.00309 0.50741 82 C 10 py Val( 2p) 0.86697 -0.26888 83 C 10 py Ryd( 3p) 0.00322 0.41977 84 C 10 pz Val( 2p) 1.26872 -0.30003 85 C 10 pz Ryd( 3p) 0.00308 0.52008 86 C 10 dxy Ryd( 3d) 0.00071 1.99241 87 C 10 dxz Ryd( 3d) 0.00041 2.00128 88 C 10 dyz Ryd( 3d) 0.00065 2.09736 89 C 10 dx2y2 Ryd( 3d) 0.00103 2.18042 90 C 10 dz2 Ryd( 3d) 0.00096 2.23233 91 H 11 S Val( 1S) 0.72992 -0.09187 92 H 11 S Ryd( 2S) 0.00050 0.47448 93 H 11 px Ryd( 2p) 0.00006 2.18268 94 H 11 py Ryd( 2p) 0.00009 2.15109 95 H 11 pz Ryd( 2p) 0.00035 2.76892 96 H 12 S Val( 1S) 0.72997 -0.09192 97 H 12 S Ryd( 2S) 0.00050 0.47460 98 H 12 px Ryd( 2p) 0.00039 2.81768 99 H 12 py Ryd( 2p) 0.00005 2.10452 100 H 12 pz Ryd( 2p) 0.00006 2.18041 101 H 13 S Val( 1S) 0.72994 -0.09189 102 H 13 S Ryd( 2S) 0.00050 0.47454 103 H 13 px Ryd( 2p) 0.00010 2.27339 104 H 13 py Ryd( 2p) 0.00025 2.41931 105 H 13 pz Ryd( 2p) 0.00016 2.40995 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 1.10849 109 C 14 S Ryd( 4S) 0.00001 4.13158 110 C 14 px Val( 2p) 1.19608 -0.29440 111 C 14 px Ryd( 3p) 0.00310 0.50181 112 C 14 py Val( 2p) 1.06026 -0.28386 113 C 14 py Ryd( 3p) 0.00315 0.46798 114 C 14 pz Val( 2p) 1.09790 -0.28677 115 C 14 pz Ryd( 3p) 0.00314 0.47745 116 C 14 dxy Ryd( 3d) 0.00066 2.01930 117 C 14 dxz Ryd( 3d) 0.00052 1.95747 118 C 14 dyz Ryd( 3d) 0.00091 2.02791 119 C 14 dx2y2 Ryd( 3d) 0.00085 2.24344 120 C 14 dz2 Ryd( 3d) 0.00082 2.25573 121 H 15 S Val( 1S) 0.72996 -0.09187 122 H 15 S Ryd( 2S) 0.00050 0.47453 123 H 15 px Ryd( 2p) 0.00008 2.24082 124 H 15 py Ryd( 2p) 0.00036 2.70019 125 H 15 pz Ryd( 2p) 0.00005 2.16175 126 H 16 S Val( 1S) 0.72997 -0.09194 127 H 16 S Ryd( 2S) 0.00050 0.47463 128 H 16 px Ryd( 2p) 0.00039 2.81588 129 H 16 py Ryd( 2p) 0.00005 2.13486 130 H 16 pz Ryd( 2p) 0.00005 2.15186 131 H 17 S Val( 1S) 0.72992 -0.09190 132 H 17 S Ryd( 2S) 0.00050 0.47450 133 H 17 px Ryd( 2p) 0.00006 2.17882 134 H 17 py Ryd( 2p) 0.00006 2.16900 135 H 17 pz Ryd( 2p) 0.00038 2.75477 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.29507 1.99950 5.28967 0.00591 7.29507 C 2 -0.48345 1.99947 4.46949 0.01449 6.48345 H 3 0.26908 0.00000 0.72992 0.00100 0.73092 H 4 0.26907 0.00000 0.72993 0.00100 0.73093 H 5 0.26905 0.00000 0.72994 0.00100 0.73095 C 6 -0.48334 1.99947 4.46938 0.01449 6.48334 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26902 0.00000 0.72997 0.00100 0.73098 H 9 0.26904 0.00000 0.72996 0.00100 0.73096 C 10 -0.48339 1.99947 4.46944 0.01449 6.48339 H 11 0.26908 0.00000 0.72992 0.00100 0.73092 H 12 0.26902 0.00000 0.72997 0.00100 0.73098 H 13 0.26906 0.00000 0.72994 0.00100 0.73094 C 14 -0.48337 1.99947 4.46941 0.01450 6.48337 H 15 0.26904 0.00000 0.72996 0.00100 0.73096 H 16 0.26902 0.00000 0.72997 0.00100 0.73098 H 17 0.26908 0.00000 0.72992 0.00100 0.73092 ======================================================================= * 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 41.82964 0.17036 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83230 ( 99.476% of 32) ================== ============================ Total Lewis 41.82964 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12713 ( 0.303% of 42) Rydberg non-Lewis 0.04322 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17036 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98453) BD ( 1) N 1 - C 2 ( 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 0.8567 -0.0001 0.0030 0.0000 -0.1255 0.0000 0.0001 -0.0044 0.0000 0.0151 -0.0083 ( 33.65%) 0.5801* C 2 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.8790 -0.0373 -0.0031 -0.0001 0.1287 0.0055 0.0002 -0.0101 0.0000 0.0344 -0.0190 2. (1.98452) BD ( 1) N 1 - C 6 ( 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 -0.1706 0.0000 -0.2114 0.0000 0.8221 -0.0001 0.0015 -0.0058 -0.0072 -0.0003 0.0152 ( 33.65%) 0.5801* C 6 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.1752 0.0074 0.2169 0.0092 -0.8435 -0.0358 0.0034 -0.0132 -0.0163 -0.0007 0.0346 3. (1.98452) BD ( 1) N 1 - C 10 ( 66.35%) 0.8146* N 1 s( 24.99%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.4999 -0.0007 0.0000 -0.3190 0.0001 0.7873 -0.0001 -0.1677 0.0000 -0.0103 0.0022 -0.0054 -0.0107 -0.0079 ( 33.65%) 0.5801* C 10 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.3275 0.0139 -0.8077 -0.0343 0.1719 0.0073 -0.0236 0.0050 -0.0124 -0.0243 -0.0180 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 0.3672 -0.0001 0.5788 -0.0001 0.5290 -0.0001 -0.0088 -0.0080 -0.0126 0.0041 -0.0011 ( 33.65%) 0.5801* C 14 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.3769 -0.0160 -0.5939 -0.0252 -0.5426 -0.0230 -0.0199 -0.0182 -0.0287 0.0094 -0.0024 5. (1.99119) 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 -0.1442 -0.0239 -0.2111 0.0036 0.8181 -0.0106 -0.0008 0.0027 0.0095 0.0016 -0.0206 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0081 0.0052 -0.0209 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 0.3406 0.0204 0.5787 -0.0101 0.5326 -0.0133 0.0084 0.0081 0.0177 -0.0080 0.0034 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0129 -0.0144 -0.0125 7. (1.99118) BD ( 1) C 2 - H 5 ( 63.47%) 0.7967* C 2 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.2925 -0.0213 0.7871 -0.0140 -0.1717 0.0069 0.0094 -0.0023 0.0081 0.0166 0.0094 ( 36.53%) 0.6044* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0118 -0.0195 0.0036 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 0.3716 -0.0118 0.5856 -0.0169 0.5035 0.0165 0.0131 0.0095 0.0147 -0.0061 -0.0030 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0083 -0.0134 -0.0168 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 0.8513 -0.0098 -0.0028 0.0066 -0.0997 -0.0236 0.0011 0.0009 -0.0003 -0.0196 0.0118 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0220 -0.0010 0.0068 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 0.3248 -0.0110 -0.7803 0.0073 0.1425 0.0229 -0.0146 0.0014 -0.0026 -0.0130 -0.0116 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0072 0.0204 -0.0079 11. (1.99119) 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 -0.1798 0.0130 -0.1870 -0.0210 0.8169 -0.0093 -0.0017 0.0095 0.0049 -0.0012 -0.0201 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0028 0.0088 -0.0211 12. (1.99118) BD ( 1) C 10 - H 12 ( 63.47%) 0.7967* C 10 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.8466 -0.0051 0.0274 -0.0248 -0.1311 0.0075 -0.0050 0.0068 0.0007 -0.0188 0.0100 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0227 0.0035 0.0024 13. (1.99119) 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 0.3771 -0.0165 0.5545 0.0145 0.5338 -0.0146 0.0113 0.0125 0.0150 -0.0015 0.0036 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0077 -0.0179 -0.0123 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 -0.3305 0.0172 0.7692 0.0043 -0.1837 0.0196 0.0149 -0.0045 0.0098 0.0105 0.0087 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0063 -0.0221 0.0018 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 0.8451 -0.0036 -0.0147 0.0181 -0.1423 0.0189 0.0034 0.0090 -0.0003 -0.0184 0.0096 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0229 -0.0027 0.0007 16. (1.99119) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.52%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.1813 0.0145 -0.2293 0.0219 0.8057 0.0021 -0.0032 0.0094 0.0124 0.0008 -0.0164 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0026 0.0026 -0.0227 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 0.0003 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 6 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 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 0.0003 0.0000 -0.0001 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 -0.0001 0.0000 -0.0002 0.0000 -0.0002 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 0.0009 0.0001 0.0000 -0.0003 0.0000 -0.0004 0.0000 0.0000 0.7282 0.0790 -0.5808 -0.1575 -0.3182 23. (0.00070) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0010 0.0000 0.0000 0.0003 0.0000 0.0002 0.0000 0.0004 -0.1763 0.8403 -0.3115 0.3561 0.1975 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 0.0001 0.0002 0.0000 0.0000 0.0000 0.0004 0.0001 0.0003 0.0010 -0.0043 0.0031 25. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 5.79%)d16.26( 94.21%) 0.0000 0.0000 0.0010 -0.0001 -0.0038 -0.0444 -0.0154 -0.1841 -0.0123 -0.1472 -0.5393 -0.3726 -0.7155 -0.0030 -0.0189 26. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 5.72%)d16.49( 94.28%) 0.0000 0.0000 0.0041 0.0000 -0.0185 -0.2198 0.0071 0.0836 -0.0032 -0.0381 0.2082 -0.3184 0.0067 0.8916 -0.0561 27. (0.00058) RY*( 6) N 1 s( 0.00%)p 1.00( 5.81%)d16.21( 94.19%) 0.0000 0.0000 0.0028 0.0001 -0.0068 -0.0797 -0.0107 -0.1287 0.0155 0.1865 -0.2813 0.1752 0.1439 0.0710 -0.8979 28. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 94.21%)d 0.06( 5.79%) 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0039 0.0000 -0.0013 0.0048 -0.9706 0.0197 0.1033 0.1360 -0.0215 -0.1669 29. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 94.34%)d 0.06( 5.66%) 0.0000 0.0000 0.0011 0.0000 -0.0047 0.9713 0.0000 -0.0020 0.0000 -0.0039 0.0000 -0.0745 -0.0187 0.2074 -0.0878 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 0.0000 0.0000 0.0019 -0.0048 0.9708 0.0000 -0.0012 -0.1571 -0.0201 -0.1172 -0.0677 -0.1184 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 -0.0001 -0.0036 0.0219 0.9491 -0.0001 -0.0028 -0.3078 -0.0080 -0.0177 -0.0295 -0.0530 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 0.0032 0.1375 0.0001 0.0033 0.0216 0.9391 -0.0099 -0.2800 -0.0624 -0.0115 0.1276 34. (0.00145) RY*( 3) C 2 s( 61.16%)p 0.61( 37.11%)d 0.03( 1.73%) 0.0000 -0.0061 0.7820 0.0071 -0.0433 0.6012 -0.0002 0.0018 0.0063 -0.0881 0.0008 -0.0326 -0.0001 0.1115 -0.0617 35. (0.00027) RY*( 4) C 2 s( 36.90%)p 1.64( 60.45%)d 0.07( 2.65%) 0.0000 0.0160 0.5764 0.1911 0.0334 -0.7685 0.0001 -0.0026 -0.0049 0.1125 0.0011 -0.0404 -0.0001 0.1382 -0.0763 36. (0.00001) RY*( 5) C 2 s( 0.00%)p 1.00( 9.54%)d 9.49( 90.46%) 37. (0.00001) RY*( 6) C 2 s( 0.30%)p27.13( 8.05%)d99.99( 91.65%) 38. (0.00001) RY*( 7) C 2 s( 0.00%)p 1.00( 0.44%)d99.99( 99.56%) 39. (0.00002) RY*( 8) C 2 s( 4.12%)p 0.08( 0.32%)d23.18( 95.56%) 40. (0.00001) RY*( 9) C 2 s( 1.22%)p 1.51( 1.84%)d79.43( 96.94%) 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 0.0163 0.0104 -0.0420 43. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00006) 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 0.0261 0.0286 0.0252 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 0.0238 -0.0390 0.0072 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 0.0003 0.0000 0.0214 0.9290 0.0001 0.0029 0.0044 0.1938 0.0551 -0.2555 -0.0100 0.1397 -0.1043 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0012 0.0501 -0.0212 -0.9203 -0.0052 -0.2263 0.0280 -0.0055 0.2719 0.0918 0.1252 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 0.0086 -0.1201 0.0107 -0.1482 -0.0415 0.5766 0.0109 -0.0426 -0.0528 -0.0024 0.1121 57. (0.00027) RY*( 4) C 6 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1909 -0.0067 0.1532 -0.0083 0.1898 0.0321 -0.7377 0.0136 -0.0527 -0.0654 -0.0030 0.1388 58. (0.00001) RY*( 5) C 6 s( 0.04%)p10.49( 0.39%)d99.99( 99.58%) 59. (0.00001) RY*( 6) C 6 s( 0.52%)p13.11( 6.82%)d99.99( 92.66%) 60. (0.00001) RY*( 7) C 6 s( 0.90%)p 8.44( 7.57%)d99.99( 91.53%) 61. (0.00001) RY*( 8) C 6 s( 0.00%)p 1.00( 2.68%)d36.33( 97.32%) 62. (0.00002) RY*( 9) C 6 s( 4.19%)p 0.65( 2.74%)d22.23( 93.07%) 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 0.0167 0.0268 0.0337 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 -0.0441 -0.0021 0.0135 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 0.0145 -0.0410 0.0157 73. (0.00006) 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 0.0003 0.0000 0.0203 0.8814 0.0080 0.3500 -0.0008 -0.0357 -0.1960 0.0069 -0.0001 0.2377 -0.0622 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 -0.0008 -0.0353 0.0042 0.1837 0.0215 0.9304 0.0028 0.0393 -0.2743 0.0387 0.1434 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 0.0161 -0.2242 -0.0398 0.5521 0.0084 -0.1176 -0.0762 0.0163 -0.0401 -0.0788 -0.0584 79. (0.00027) RY*( 4) C 10 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0125 0.2864 0.0307 -0.7064 -0.0065 0.1503 -0.0944 0.0201 -0.0497 -0.0973 -0.0723 80. (0.00001) RY*( 5) C 10 s( 1.86%)p 2.25( 4.18%)d50.53( 93.96%) 81. (0.00001) RY*( 6) C 10 s( 0.08%)p 2.27( 0.18%)d99.99( 99.74%) 82. (0.00001) RY*( 7) C 10 s( 0.45%)p17.38( 7.79%)d99.99( 91.76%) 83. (0.00001) RY*( 8) C 10 s( 2.15%)p 2.65( 5.70%)d42.87( 92.15%) 84. (0.00001) RY*( 9) C 10 s( 1.10%)p 2.14( 2.35%)d88.04( 96.55%) 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 0.0055 0.0176 -0.0423 87. (0.00005) 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 -0.0454 0.0069 0.0047 91. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 92. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 94. (0.00050) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0154 0.0359 0.0247 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 0.0001 0.0000 0.0187 0.8123 -0.0113 -0.4899 -0.0007 -0.0281 0.1211 0.0993 -0.0589 0.2656 -0.0165 99. (0.00304) RY*( 2) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 -0.0065 -0.2805 -0.0117 -0.5081 0.0173 0.7509 -0.0708 0.0155 0.0310 0.0520 0.2998 100. (0.00145) RY*( 3) C 14 s( 61.19%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0186 -0.2578 0.0293 -0.4059 0.0267 -0.3711 0.0646 0.0591 0.0930 -0.0303 0.0078 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 -0.0143 0.3296 -0.0226 0.5194 -0.0206 0.4745 0.0799 0.0732 0.1152 -0.0376 0.0097 102. (0.00001) RY*( 5) C 14 s( 1.36%)p 1.61( 2.18%)d71.16( 96.47%) 103. (0.00001) RY*( 6) C 14 s( 1.14%)p 0.98( 1.11%)d85.98( 97.75%) 104. (0.00002) RY*( 7) C 14 s( 2.81%)p 0.22( 0.63%)d34.37( 96.56%) 105. (0.00001) RY*( 8) C 14 s( 0.32%)p22.67( 7.24%)d99.99( 92.44%) 106. (0.00001) RY*( 9) C 14 s( 0.02%)p99.99( 9.04%)d99.99( 90.94%) 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 0.0126 -0.0443 0.0036 109. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) 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 -0.0458 -0.0054 0.0016 113. (0.00005) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00005) 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 0.0051 0.0052 -0.0456 117. (0.00005) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00005) 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. (0.01804) 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 -0.8567 0.0001 -0.0030 0.0000 0.1255 0.0000 -0.0001 0.0044 0.0000 -0.0151 0.0083 ( 66.35%) -0.8145* C 2 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.8790 0.0373 0.0031 0.0001 -0.1287 -0.0055 -0.0002 0.0101 0.0000 -0.0344 0.0190 121. (0.01802) 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 0.1706 0.0000 0.2114 0.0000 -0.8221 0.0001 -0.0015 0.0058 0.0072 0.0003 -0.0152 ( 66.35%) -0.8146* C 6 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.1752 -0.0074 -0.2169 -0.0092 0.8435 0.0358 -0.0034 0.0132 0.0163 0.0007 -0.0346 122. (0.01804) BD*( 1) N 1 - C 10 ( 33.65%) 0.5801* N 1 s( 24.99%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.4999 0.0007 0.0000 0.3190 -0.0001 -0.7873 0.0001 0.1677 0.0000 0.0103 -0.0022 0.0054 0.0107 0.0079 ( 66.35%) -0.8146* C 10 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.3275 -0.0139 0.8077 0.0343 -0.1719 -0.0073 0.0236 -0.0050 0.0124 0.0243 0.0180 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 -0.3672 0.0001 -0.5788 0.0001 -0.5290 0.0001 0.0088 0.0080 0.0126 -0.0041 0.0011 ( 66.35%) -0.8146* C 14 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.3769 0.0160 0.5939 0.0252 0.5426 0.0230 0.0199 0.0182 0.0287 -0.0094 0.0024 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 0.1442 0.0239 0.2111 -0.0036 -0.8181 0.0106 0.0008 -0.0027 -0.0095 -0.0016 0.0206 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0081 -0.0052 0.0209 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 -0.3406 -0.0204 -0.5787 0.0101 -0.5326 0.0133 -0.0084 -0.0081 -0.0177 0.0080 -0.0034 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0129 0.0144 0.0125 126. (0.00459) BD*( 1) C 2 - H 5 ( 36.53%) 0.6044* C 2 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.2925 0.0213 -0.7871 0.0140 0.1717 -0.0069 -0.0094 0.0023 -0.0081 -0.0166 -0.0094 ( 63.47%) -0.7967* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0118 0.0195 -0.0036 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 -0.3716 0.0118 -0.5856 0.0169 -0.5035 -0.0165 -0.0131 -0.0095 -0.0147 0.0061 0.0030 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0083 0.0134 0.0168 128. (0.00459) 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 -0.8513 0.0098 0.0028 -0.0066 0.0997 0.0236 -0.0011 -0.0009 0.0003 0.0196 -0.0118 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0220 0.0010 -0.0068 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 -0.3248 0.0110 0.7803 -0.0073 -0.1425 -0.0229 0.0146 -0.0014 0.0026 0.0130 0.0116 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0072 -0.0204 0.0079 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 0.1798 -0.0130 0.1870 0.0210 -0.8169 0.0093 0.0017 -0.0095 -0.0049 0.0012 0.0201 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0028 -0.0088 0.0211 131. (0.00458) BD*( 1) C 10 - H 12 ( 36.53%) 0.6044* C 10 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.8466 0.0051 -0.0274 0.0248 0.1311 -0.0075 0.0050 -0.0068 -0.0007 0.0188 -0.0100 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0227 -0.0035 -0.0024 132. (0.00458) 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 -0.3771 0.0165 -0.5545 -0.0145 -0.5338 0.0146 -0.0113 -0.0125 -0.0150 0.0015 -0.0036 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0077 0.0179 0.0123 133. (0.00459) 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 0.3305 -0.0172 -0.7692 -0.0043 0.1837 -0.0196 -0.0149 0.0045 -0.0098 -0.0105 -0.0087 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0063 0.0221 -0.0018 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 -0.8451 0.0036 0.0147 -0.0181 0.1423 -0.0189 -0.0034 -0.0090 0.0003 0.0184 -0.0096 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0229 0.0027 -0.0007 135. (0.00458) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.52%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.1813 -0.0145 0.2293 -0.0219 -0.8057 -0.0021 0.0032 -0.0094 -0.0124 -0.0008 0.0164 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0026 -0.0026 0.0227 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 1.27 1.60 0.040 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 1.23 1.60 0.040 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 1.04 1.60 0.036 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 /128. BD*( 1) C 6 - H 8 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 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 1.19 1.60 0.039 2. BD ( 1) N 1 - C 6 / 77. RY*( 2) C 10 1.14 1.60 0.038 2. BD ( 1) N 1 - C 6 / 99. RY*( 2) C 14 1.27 1.60 0.040 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 /124. BD*( 1) C 2 - H 3 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 /135. BD*( 1) C 14 - H 17 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 / 32. RY*( 1) C 2 1.20 1.60 0.039 3. BD ( 1) N 1 - C 10 / 55. RY*( 2) C 6 1.05 1.60 0.037 3. BD ( 1) N 1 - C 10 / 98. RY*( 1) C 14 0.87 1.60 0.033 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 /126. BD*( 1) C 2 - H 5 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /129. BD*( 1) C 6 - H 9 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /133. BD*( 1) C 14 - H 15 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 0.64 1.60 0.029 4. BD ( 1) N 1 - C 14 / 33. RY*( 2) C 2 0.64 1.60 0.029 4. BD ( 1) N 1 - C 14 / 55. RY*( 2) C 6 0.86 1.60 0.033 4. BD ( 1) N 1 - C 14 / 76. RY*( 1) C 10 0.55 1.60 0.027 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 0.73 1.60 0.031 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 /125. BD*( 1) C 2 - H 4 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /127. BD*( 1) C 6 - H 7 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 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 6. BD ( 1) C 2 - H 4 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 7. BD ( 1) C 2 - H 5 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 8. BD ( 1) C 6 - H 7 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 9. BD ( 1) C 6 - H 8 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 10. BD ( 1) C 6 - H 9 /122. BD*( 1) N 1 - C 10 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 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 15. BD ( 1) C 14 - H 16 /120. BD*( 1) N 1 - C 2 2.63 0.77 0.040 16. BD ( 1) C 14 - H 17 /121. BD*( 1) N 1 - C 6 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 0.87 11.08 0.088 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 / 28. RY*( 7) N 1 0.80 11.08 0.084 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 / 30. RY*( 9) N 1 0.73 11.08 0.080 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 /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 1.98453 -0.90686 54(v),76(v),128(v),134(v) 131(v),98(v),122(g),123(g) 121(g) 2. BD ( 1) N 1 - C 6 1.98452 -0.90684 99(v),33(v),77(v),135(v) 124(v),130(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 1.98452 -0.90677 32(v),126(v),129(v),133(v) 55(v),98(v),121(g),123(g) 120(g) 4. BD ( 1) N 1 - C 14 1.98452 -0.90686 127(v),132(v),125(v),55(v) 77(v),120(g),121(g),122(g) 33(v),32(v),76(v) 5. BD ( 1) C 2 - H 3 1.99119 -0.71140 121(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71139 123(v) 7. BD ( 1) C 2 - H 5 1.99118 -0.71138 122(v) 8. BD ( 1) C 6 - H 7 1.99118 -0.71143 123(v) 9. BD ( 1) C 6 - H 8 1.99118 -0.71144 120(v) 10. BD ( 1) C 6 - H 9 1.99118 -0.71142 122(v) 11. BD ( 1) C 10 - H 11 1.99119 -0.71144 121(v) 12. BD ( 1) C 10 - H 12 1.99118 -0.71142 120(v) 13. BD ( 1) C 10 - H 13 1.99119 -0.71143 123(v) 14. BD ( 1) C 14 - H 15 1.99118 -0.71142 122(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71142 120(v) 16. BD ( 1) C 14 - H 17 1.99119 -0.71143 121(v) 17. CR ( 1) N 1 1.99950 -14.47990 34(v),100(v),56(v),78(v) 18. CR ( 1) C 2 1.99946 -10.29151 29(v),42(v),46(v),50(v) 19. CR ( 1) C 6 1.99946 -10.29149 28(v),64(v),68(v),72(v) 20. CR ( 1) C 10 1.99946 -10.29151 30(v),86(v),94(v),90(v) 21. CR ( 1) C 14 1.99946 -10.29150 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00070 1.71275 23. RY*( 2) N 1 0.00070 1.71276 24. RY*( 3) N 1 0.00062 1.57250 25. RY*( 4) N 1 0.00058 2.12396 26. RY*( 5) N 1 0.00058 2.12456 27. RY*( 6) N 1 0.00058 2.12378 28. RY*( 7) N 1 0.00022 0.79070 29. RY*( 8) N 1 0.00022 0.78959 30. RY*( 9) N 1 0.00022 0.79021 31. RY*( 10) N 1 0.00000 3.84411 32. RY*( 1) C 2 0.00304 0.69093 33. RY*( 2) C 2 0.00304 0.69103 34. RY*( 3) C 2 0.00145 0.91412 35. RY*( 4) C 2 0.00027 0.83261 36. RY*( 5) C 2 0.00001 1.90571 37. RY*( 6) C 2 0.00001 1.86071 38. RY*( 7) C 2 0.00001 2.11278 39. RY*( 8) C 2 0.00002 2.10221 40. RY*( 9) C 2 0.00001 2.16398 41. RY*( 10) C 2 0.00000 3.88469 42. RY*( 1) H 3 0.00050 0.46978 43. RY*( 2) H 3 0.00005 2.16004 44. RY*( 3) H 3 0.00006 2.17003 45. RY*( 4) H 3 0.00000 2.77219 46. RY*( 1) H 4 0.00050 0.46982 47. RY*( 2) H 4 0.00005 2.16384 48. RY*( 3) H 4 0.00005 2.16627 49. RY*( 4) H 4 0.00000 2.77216 50. RY*( 1) H 5 0.00050 0.46984 51. RY*( 2) H 5 0.00005 2.16058 52. RY*( 3) H 5 0.00006 2.16959 53. RY*( 4) H 5 0.00000 2.77217 54. RY*( 1) C 6 0.00304 0.69099 55. RY*( 2) C 6 0.00304 0.69109 56. RY*( 3) C 6 0.00145 0.91470 57. RY*( 4) C 6 0.00027 0.83209 58. RY*( 5) C 6 0.00001 2.06294 59. RY*( 6) C 6 0.00001 1.87207 60. RY*( 7) C 6 0.00001 1.96273 61. RY*( 8) C 6 0.00001 2.18562 62. RY*( 9) C 6 0.00002 2.06240 63. RY*( 10) C 6 0.00000 3.88474 64. RY*( 1) H 7 0.00050 0.46981 65. RY*( 2) H 7 0.00005 2.16638 66. RY*( 3) H 7 0.00005 2.16382 67. RY*( 4) H 7 0.00000 2.77216 68. RY*( 1) H 8 0.00050 0.46989 69. RY*( 2) H 8 0.00006 2.16968 70. RY*( 3) H 8 0.00005 2.16052 71. RY*( 4) H 8 0.00000 2.77216 72. RY*( 1) H 9 0.00050 0.46983 73. RY*( 2) H 9 0.00006 2.16934 74. RY*( 3) H 9 0.00005 2.16094 75. RY*( 4) H 9 0.00000 2.77213 76. RY*( 1) C 10 0.00304 0.69097 77. RY*( 2) C 10 0.00304 0.69117 78. RY*( 3) C 10 0.00145 0.91464 79. RY*( 4) C 10 0.00027 0.83215 80. RY*( 5) C 10 0.00001 1.93966 81. RY*( 6) C 10 0.00001 2.00655 82. RY*( 7) C 10 0.00001 1.96844 83. RY*( 8) C 10 0.00001 2.07016 84. RY*( 9) C 10 0.00001 2.16064 85. RY*( 10) C 10 0.00000 3.88476 86. RY*( 1) H 11 0.00050 0.46976 87. RY*( 2) H 11 0.00005 2.16770 88. RY*( 3) H 11 0.00005 2.16253 89. RY*( 4) H 11 0.00000 2.77216 90. RY*( 1) H 12 0.00050 0.46988 91. RY*( 2) H 12 0.00005 2.16072 92. RY*( 3) H 12 0.00006 2.16944 93. RY*( 4) H 12 0.00000 2.77214 94. RY*( 1) H 13 0.00050 0.46982 95. RY*( 2) H 13 0.00006 2.16988 96. RY*( 3) H 13 0.00005 2.16036 97. RY*( 4) H 13 0.00000 2.77210 98. RY*( 1) C 14 0.00304 0.69093 99. RY*( 2) C 14 0.00304 0.69114 100. RY*( 3) C 14 0.00145 0.91454 101. RY*( 4) C 14 0.00027 0.83227 102. RY*( 5) C 14 0.00001 1.98939 103. RY*( 6) C 14 0.00001 1.95410 104. RY*( 7) C 14 0.00002 2.02057 105. RY*( 8) C 14 0.00001 2.09973 106. RY*( 9) C 14 0.00001 2.08188 107. RY*( 10) C 14 0.00000 3.88466 108. RY*( 1) H 15 0.00050 0.46981 109. RY*( 2) H 15 0.00005 2.16552 110. RY*( 3) H 15 0.00005 2.16470 111. RY*( 4) H 15 0.00000 2.77223 112. RY*( 1) H 16 0.00050 0.46991 113. RY*( 2) H 16 0.00005 2.16512 114. RY*( 3) H 16 0.00005 2.16506 115. RY*( 4) H 16 0.00000 2.77211 116. RY*( 1) H 17 0.00050 0.46978 117. RY*( 2) H 17 0.00005 2.16709 118. RY*( 3) H 17 0.00005 2.16309 119. RY*( 4) H 17 0.00000 2.77210 120. BD*( 1) N 1 - C 2 0.01804 0.06152 121. BD*( 1) N 1 - C 6 0.01802 0.06153 122. BD*( 1) N 1 - C 10 0.01804 0.06143 123. BD*( 1) N 1 - C 14 0.01803 0.06154 124. BD*( 1) C 2 - H 3 0.00458 0.27786 125. BD*( 1) C 2 - H 4 0.00458 0.27783 126. BD*( 1) C 2 - H 5 0.00459 0.27783 127. BD*( 1) C 6 - H 7 0.00458 0.27789 128. BD*( 1) C 6 - H 8 0.00459 0.27788 129. BD*( 1) C 6 - H 9 0.00459 0.27791 130. BD*( 1) C 10 - H 11 0.00458 0.27790 131. BD*( 1) C 10 - H 12 0.00458 0.27786 132. BD*( 1) C 10 - H 13 0.00458 0.27788 133. BD*( 1) C 14 - H 15 0.00459 0.27793 134. BD*( 1) C 14 - H 16 0.00458 0.27784 135. BD*( 1) C 14 - H 17 0.00458 0.27785 ------------------------------- Total Lewis 41.82964 ( 99.5944%) Valence non-Lewis 0.12713 ( 0.3027%) Rydberg non-Lewis 0.04322 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-16-2\SP\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\15-O ct-2013\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\Energy [NMe4]+\\1,1\N,0,-0.000118,0.000042,-0.000038\C,0,-1.493712,-0.00602, -0.218432\H,0,-1.69791,-0.274153,-1.255186\H,0,-1.945667,-0.736789,0.4 52517\H,0,-1.8857,0.988753,-0.005735\C,0,0.297538,0.370448,1.432681\H, 0,-0.167401,-0.363668,2.090926\H,0,1.377747,0.372829,1.579267\H,0,-0.1 08981,1.362004,1.632451\C,0,0.556614,-1.372658,-0.290715\H,0,0.337443, -1.630446,-1.326998\H,0,1.634631,-1.357231,-0.129443\H,0,0.08853,-2.09 2836,0.380579\C,0,0.63963,1.00816,-0.923547\H,0,0.230903,1.995022,-0.7 05913\H,0,1.716995,1.004887,-0.757202\H,0,0.419819,0.731754,-1.954918\ \Version=ES64L-G09RevD.01\State=1-A\HF=-214.1812788\RMSD=2.939e-09\Dip ole=-0.0000496,-0.000083,-0.0000991\Quadrupole=0.00101,-0.0010271,0.00 00171,0.0000316,-0.0001573,0.0000207\PG=C01 [X(C4H12N1)]\\@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 54.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 13:13:25 2013.