Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4824. 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: EM64W-G09RevD.01 13-Apr-2013 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\daw11\Inorganic Computational\3rdyearlab\Mini Project\Opti misations\N(CH3)4+\DW_NCH34_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafi ne scf=conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------ N(CH3)4 + MO ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.49177 -1.65576 0. C 0.01144 -3.07874 0.00007 H -0.35727 -3.5836 -0.89314 H 1.10165 -3.06769 -0.00009 H -0.357 -3.58341 0.89351 C 0.01133 -0.94422 -1.23237 H -0.35778 0.08163 -1.22311 H 1.10154 -0.94917 -1.22255 H -0.35676 -1.46582 -2.11618 C -2.00113 -1.65587 -0.0001 H -2.35419 -2.17186 0.89309 H -2.35422 -0.62437 0.00012 H -2.35408 -2.17144 -0.89357 C 0.01118 -0.94414 1.23239 H -0.35729 0.08193 1.22262 H -0.35768 -1.46523 2.11618 H 1.10139 -0.94978 1.22311 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.491773 -1.655756 0.000000 2 6 0 0.011438 -3.078745 0.000075 3 1 0 -0.357270 -3.583604 -0.893144 4 1 0 1.101649 -3.067689 -0.000089 5 1 0 -0.357002 -3.583415 0.893512 6 6 0 0.011333 -0.944218 -1.232366 7 1 0 -0.357780 0.081627 -1.223106 8 1 0 1.101542 -0.949168 -1.222547 9 1 0 -0.356764 -1.465817 -2.116178 10 6 0 -2.001128 -1.655870 -0.000096 11 1 0 -2.354194 -2.171860 0.893093 12 1 0 -2.354215 -0.624368 0.000122 13 1 0 -2.354078 -2.171439 -0.893575 14 6 0 0.011176 -0.944144 1.232388 15 1 0 -0.357290 0.081930 1.222621 16 1 0 -0.357683 -1.465230 2.116184 17 1 0 1.101385 -0.949779 1.223105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509344 0.000000 3 H 2.128942 1.090261 0.000000 4 H 2.128978 1.090268 1.786662 0.000000 5 H 2.128942 1.090261 1.786656 1.786662 0.000000 6 C 1.509347 2.464775 2.686503 2.686340 3.408869 7 H 2.128953 3.408877 3.680053 3.680202 4.232328 8 H 2.128977 2.686676 3.029339 2.445922 3.680260 9 H 2.128970 2.686194 2.445575 3.028332 3.680008 10 C 1.509354 2.464750 2.686254 3.408879 2.686469 11 H 2.128987 2.686286 3.028427 3.680100 2.445662 12 H 2.128955 3.408853 3.680053 4.232353 3.680076 13 H 2.128987 2.686537 2.445701 3.680168 3.029137 14 C 1.509347 2.464775 3.408869 2.686554 2.686288 15 H 2.128953 3.408877 4.232328 3.680166 3.680090 16 H 2.128970 2.686559 3.680158 3.029214 2.445738 17 H 2.128977 2.686314 3.680111 2.445760 3.028458 6 7 8 9 10 6 C 0.000000 7 H 1.090270 0.000000 8 H 1.090264 1.786661 0.000000 9 H 1.090268 1.786662 1.786661 0.000000 10 C 2.464739 2.686119 3.408867 2.686606 0.000000 11 H 3.408871 3.679968 4.232377 3.680209 1.090270 12 H 2.686476 2.445500 3.680037 3.029286 1.090259 13 H 2.686266 3.028218 3.680147 2.445798 1.090271 14 C 2.464754 2.686593 2.686192 3.408873 2.464739 15 H 2.686229 2.445727 3.028234 3.680095 2.686482 16 H 3.408873 3.680166 3.680052 4.232362 2.686242 17 H 2.686556 3.029341 2.445652 3.680123 3.408867 11 12 13 14 15 11 H 0.000000 12 H 1.786652 0.000000 13 H 1.786668 1.786651 0.000000 14 C 2.686518 2.686226 3.408871 0.000000 15 H 3.029155 2.445623 3.680098 1.090271 0.000000 16 H 2.445676 3.028350 3.680078 1.090268 1.786661 17 H 3.680138 3.680048 4.232377 1.090263 1.786661 16 17 16 H 0.000000 17 H 1.786662 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6177394 4.6176970 4.6176579 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0919937233 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 off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473329. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -214.181273127 A.U. after 12 cycles NFock= 12 Conv=0.75D-09 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64881 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19650 -0.92556 -0.92555 -0.92555 -0.80744 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62245 -0.62245 Alpha occ. eigenvalues -- -0.58031 -0.58031 -0.58031 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06861 -0.06665 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01167 -0.01166 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29167 0.29167 0.29167 0.29684 Alpha virt. eigenvalues -- 0.29684 0.37135 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54822 0.54822 0.54823 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67851 0.67852 0.67961 Alpha virt. eigenvalues -- 0.73000 0.73115 0.73115 0.73115 0.73819 Alpha virt. eigenvalues -- 0.73820 0.77908 0.77908 0.77908 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27495 1.27496 1.27498 1.30288 Alpha virt. eigenvalues -- 1.30289 1.30289 1.58822 1.61884 1.61885 Alpha virt. eigenvalues -- 1.61886 1.63898 1.63898 1.69277 1.69278 Alpha virt. eigenvalues -- 1.69279 1.82221 1.82221 1.82221 1.83658 Alpha virt. eigenvalues -- 1.86847 1.86848 1.86850 1.90600 1.91309 Alpha virt. eigenvalues -- 1.91309 1.91309 1.92358 1.92359 2.10490 Alpha virt. eigenvalues -- 2.10491 2.10492 2.21811 2.21811 2.21812 Alpha virt. eigenvalues -- 2.40709 2.40709 2.44135 2.44136 2.44137 Alpha virt. eigenvalues -- 2.47234 2.47833 2.47833 2.47833 2.66390 Alpha virt. eigenvalues -- 2.66390 2.66390 2.71253 2.71253 2.75264 Alpha virt. eigenvalues -- 2.75264 2.75264 2.95955 3.03733 3.03733 Alpha virt. eigenvalues -- 3.03734 3.20506 3.20507 3.20507 3.23308 Alpha virt. eigenvalues -- 3.23308 3.23309 3.32440 3.32440 3.96336 Alpha virt. eigenvalues -- 4.31133 4.33174 4.33175 4.33175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64881 -10.41437 -10.41437 -10.41437 -10.41435 1 1 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 2 2S 0.03465 0.00000 0.00000 -0.00002 0.00050 3 2PX 0.00000 -0.00002 0.00000 0.00001 0.00000 4 2PY 0.00000 -0.00001 0.00000 -0.00002 0.00000 5 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 6 3S 0.00362 0.00001 0.00000 -0.00004 0.00109 7 3PX 0.00000 -0.00065 0.00003 0.00019 0.00001 8 3PY 0.00000 -0.00019 0.00000 -0.00065 -0.00002 9 3PZ 0.00000 0.00003 0.00068 0.00000 0.00000 10 4XX -0.00835 -0.00033 0.00001 0.00011 -0.00024 11 4YY -0.00835 0.00010 -0.00001 -0.00027 -0.00026 12 4ZZ -0.00835 0.00023 -0.00001 0.00020 -0.00024 13 4XY 0.00000 0.00006 0.00000 0.00019 0.00001 14 4XZ 0.00000 -0.00001 -0.00020 0.00000 0.00000 15 4YZ 0.00000 -0.00001 -0.00028 0.00000 0.00000 16 2 C 1S 0.00000 -0.04422 0.00633 0.83918 0.52897 17 2S -0.00003 -0.00225 0.00032 0.04252 0.02599 18 2PX -0.00009 0.00016 -0.00001 -0.00025 -0.00013 19 2PY 0.00025 0.00001 0.00000 0.00073 0.00038 20 2PZ 0.00000 -0.00001 -0.00015 0.00000 0.00000 21 3S -0.00017 0.00080 -0.00011 -0.01475 -0.00609 22 3PX 0.00002 -0.00151 0.00006 0.00046 -0.00007 23 3PY -0.00006 -0.00044 0.00001 -0.00158 0.00024 24 3PZ 0.00000 0.00006 0.00157 -0.00001 0.00000 25 4XX 0.00004 0.00049 -0.00006 -0.00736 -0.00486 26 4YY 0.00024 0.00033 -0.00005 -0.00752 -0.00485 27 4ZZ 0.00001 0.00035 -0.00005 -0.00735 -0.00486 28 4XY -0.00009 -0.00009 0.00000 0.00006 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00001 0.00014 0.00000 0.00000 31 3 H 1S -0.00002 -0.00008 0.00014 0.00002 -0.00015 32 2S -0.00004 -0.00050 0.00074 0.00217 0.00116 33 3PX 0.00001 0.00008 0.00003 -0.00009 -0.00002 34 3PY -0.00005 0.00001 0.00004 0.00000 -0.00004 35 3PZ -0.00001 -0.00004 -0.00003 -0.00015 -0.00006 36 4 H 1S -0.00002 0.00016 -0.00001 0.00003 -0.00015 37 2S -0.00004 0.00070 -0.00001 0.00224 0.00116 38 3PX 0.00003 -0.00002 0.00000 0.00015 0.00007 39 3PY -0.00004 0.00002 0.00000 0.00009 -0.00001 40 3PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 41 5 H 1S -0.00002 -0.00009 -0.00014 0.00002 -0.00015 42 2S -0.00004 -0.00055 -0.00068 0.00217 0.00116 43 3PX 0.00001 0.00008 -0.00004 -0.00009 -0.00002 44 3PY -0.00005 0.00001 -0.00004 0.00000 -0.00004 45 3PZ 0.00001 0.00004 -0.00003 0.00015 0.00006 46 6 C 1S 0.00000 -0.41092 -0.68933 -0.32367 0.48707 47 2S -0.00003 -0.02081 -0.03490 -0.01636 0.02387 48 2PX -0.00009 0.00025 0.00016 0.00004 -0.00012 49 2PY -0.00013 0.00019 0.00024 0.00026 -0.00017 50 2PZ 0.00022 -0.00025 -0.00057 -0.00019 0.00030 51 3S -0.00017 0.00719 0.01202 0.00552 -0.00536 52 3PX 0.00002 -0.00152 0.00004 0.00044 -0.00007 53 3PY 0.00003 -0.00046 -0.00001 -0.00152 -0.00020 54 3PZ -0.00005 0.00009 0.00161 0.00000 0.00025 55 4XX 0.00004 0.00370 0.00603 0.00281 -0.00449 56 4YY 0.00007 0.00360 0.00604 0.00297 -0.00448 57 4ZZ 0.00018 0.00359 0.00622 0.00283 -0.00448 58 4XY 0.00005 0.00005 0.00001 -0.00001 0.00000 59 4XZ -0.00008 -0.00009 -0.00002 0.00001 0.00000 60 4YZ -0.00012 -0.00005 -0.00004 -0.00009 -0.00001 61 7 H 1S -0.00002 -0.00005 -0.00006 0.00015 -0.00015 62 2S -0.00004 -0.00126 -0.00202 -0.00007 0.00108 63 3PX 0.00001 0.00012 0.00003 0.00003 -0.00002 64 3PY 0.00004 -0.00003 -0.00012 -0.00006 0.00006 65 3PZ -0.00004 0.00000 -0.00009 0.00000 -0.00001 66 8 H 1S -0.00002 0.00013 -0.00007 -0.00007 -0.00016 67 2S -0.00004 -0.00037 -0.00206 -0.00118 0.00103 68 3PX 0.00003 -0.00008 -0.00012 -0.00005 0.00006 69 3PY 0.00002 0.00003 -0.00001 0.00010 0.00001 70 3PZ -0.00004 0.00000 -0.00009 0.00001 -0.00001 71 9 H 1S -0.00002 -0.00011 0.00008 -0.00008 -0.00015 72 2S -0.00004 -0.00158 -0.00130 -0.00125 0.00104 73 3PX 0.00001 0.00010 0.00006 -0.00003 -0.00002 74 3PY 0.00001 0.00003 0.00010 0.00010 -0.00002 75 3PZ -0.00005 0.00002 0.00007 0.00002 -0.00006 76 10 C 1S 0.00000 0.82903 -0.03308 -0.25894 0.48020 77 2S -0.00003 0.04197 -0.00167 -0.01308 0.02352 78 2PX 0.00027 0.00076 -0.00003 -0.00023 0.00036 79 2PY 0.00000 0.00004 0.00000 0.00015 0.00001 80 2PZ 0.00000 -0.00001 -0.00015 0.00000 0.00000 81 3S -0.00017 -0.01443 0.00057 0.00440 -0.00524 82 3PX -0.00007 -0.00157 0.00006 0.00045 0.00034 83 3PY 0.00000 -0.00044 0.00001 -0.00151 -0.00005 84 3PZ 0.00000 0.00006 0.00157 -0.00001 0.00000 85 4XX 0.00027 -0.00745 0.00030 0.00233 -0.00441 86 4YY 0.00001 -0.00726 0.00029 0.00232 -0.00443 87 4ZZ 0.00001 -0.00728 0.00029 0.00224 -0.00443 88 4XY 0.00000 -0.00004 0.00000 -0.00012 0.00000 89 4XZ 0.00000 0.00000 0.00013 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00005 0.00000 0.00000 91 11 H 1S -0.00002 -0.00001 -0.00014 -0.00008 -0.00015 92 2S -0.00004 0.00201 -0.00080 -0.00106 0.00102 93 3PX -0.00005 0.00002 -0.00003 -0.00002 -0.00003 94 3PY -0.00001 -0.00006 -0.00004 0.00010 -0.00002 95 3PZ 0.00001 0.00015 -0.00003 0.00000 0.00005 96 12 H 1S -0.00002 0.00006 0.00000 0.00016 -0.00015 97 2S -0.00004 0.00239 -0.00009 0.00012 0.00106 98 3PX -0.00005 0.00004 0.00000 0.00002 -0.00003 99 3PY 0.00002 0.00017 -0.00001 -0.00005 0.00005 100 3PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 101 13 H 1S -0.00002 0.00000 0.00014 -0.00008 -0.00015 102 2S -0.00004 0.00207 0.00063 -0.00106 0.00102 103 3PX -0.00005 0.00003 0.00002 -0.00002 -0.00003 104 3PY -0.00001 -0.00006 0.00005 0.00010 -0.00002 105 3PZ -0.00001 -0.00016 -0.00002 0.00000 -0.00005 106 14 C 1S 0.00000 -0.35789 0.71405 -0.33189 0.48776 107 2S -0.00003 -0.01813 0.03615 -0.01677 0.02390 108 2PX -0.00009 0.00024 -0.00018 0.00004 -0.00012 109 2PY -0.00013 0.00017 -0.00025 0.00026 -0.00017 110 2PZ -0.00022 0.00021 -0.00059 0.00020 -0.00030 111 3S -0.00017 0.00627 -0.01245 0.00567 -0.00537 112 3PX 0.00002 -0.00152 0.00008 0.00044 -0.00007 113 3PY 0.00003 -0.00045 0.00003 -0.00152 -0.00020 114 3PZ 0.00005 0.00004 0.00162 -0.00002 -0.00025 115 4XX 0.00004 0.00324 -0.00625 0.00288 -0.00450 116 4YY 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0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -1.19650 -0.92556 -0.92555 -0.92555 -0.80744 1 1 N 1S -0.18456 0.00000 0.00000 0.00000 -0.10169 2 2S 0.37968 0.00000 0.00000 -0.00001 0.23463 3 2PX 0.00000 0.02162 -0.00111 -0.23669 0.00000 4 2PY 0.00000 -0.23670 0.00138 -0.02163 0.00000 5 2PZ 0.00000 -0.00148 -0.23768 0.00098 0.00000 6 3S 0.43074 0.00001 0.00000 -0.00001 0.36802 7 3PX 0.00000 0.01073 -0.00055 -0.11747 0.00000 8 3PY 0.00000 -0.11747 0.00069 -0.01073 0.00000 9 3PZ 0.00000 -0.00073 -0.11796 0.00049 0.00000 10 4XX -0.00501 -0.00124 0.00007 0.01361 -0.00606 11 4YY -0.00501 0.01024 -0.00009 -0.00593 -0.00606 12 4ZZ -0.00501 -0.00900 0.00002 -0.00768 -0.00606 13 4XY 0.00000 -0.00786 0.00005 -0.00072 0.00000 14 4XZ 0.00000 -0.00005 -0.00789 0.00003 0.00000 15 4YZ 0.00000 -0.00007 -0.01116 0.00005 0.00000 16 2 C 1S -0.05892 -0.16318 0.00119 0.04146 0.07372 17 2S 0.11088 0.32023 -0.00234 -0.08136 -0.14714 18 2PX -0.02463 -0.01997 -0.00003 -0.03779 -0.04146 19 2PY 0.06966 0.02393 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131 17 H 1S 0.21392 132 2S 0.09196 0.10134 133 3PX 0.00000 0.00000 0.00050 134 3PY 0.00000 0.00000 0.00000 0.00012 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 Gross orbital populations: 1 1 1 N 1S 1.99176 2 2S 0.77962 3 2PX 0.82474 4 2PY 0.82474 5 2PZ 0.82474 6 3S 0.88662 7 3PX 0.41422 8 3PY 0.41421 9 3PZ 0.41422 10 4XX -0.00209 11 4YY -0.00284 12 4ZZ -0.00284 13 4XY 0.00945 14 4XZ 0.00945 15 4YZ 0.01094 16 2 C 1S 1.99207 17 2S 0.69480 18 2PX 0.74298 19 2PY 0.58183 20 2PZ 0.76601 21 3S 0.60782 22 3PX 0.32395 23 3PY 0.13572 24 3PZ 0.35085 25 4XX -0.00680 26 4YY -0.00352 27 4ZZ -0.00847 28 4XY 0.00651 29 4XZ 0.00365 30 4YZ 0.00825 31 3 H 1S 0.52574 32 2S 0.28078 33 3PX 0.00268 34 3PY 0.00319 35 3PZ 0.00600 36 4 H 1S 0.52573 37 2S 0.28078 38 3PX 0.00812 39 3PY 0.00145 40 3PZ 0.00229 41 5 H 1S 0.52574 42 2S 0.28078 43 3PX 0.00268 44 3PY 0.00318 45 3PZ 0.00600 46 6 C 1S 1.99207 47 2S 0.69480 48 2PX 0.74298 49 2PY 0.71995 50 2PZ 0.62787 51 3S 0.60783 52 3PX 0.32397 53 3PY 0.29706 54 3PZ 0.18950 55 4XX -0.00680 56 4YY -0.00799 57 4ZZ -0.00551 58 4XY 0.00437 59 4XZ 0.00579 60 4YZ 0.00976 61 7 H 1S 0.52573 62 2S 0.28078 63 3PX 0.00268 64 3PY 0.00752 65 3PZ 0.00166 66 8 H 1S 0.52573 67 2S 0.28078 68 3PX 0.00812 69 3PY 0.00208 70 3PZ 0.00166 71 9 H 1S 0.52573 72 2S 0.28078 73 3PX 0.00267 74 3PY 0.00306 75 3PZ 0.00612 76 10 C 1S 1.99207 77 2S 0.69480 78 2PX 0.55880 79 2PY 0.76600 80 2PZ 0.76600 81 3S 0.60784 82 3PX 0.10882 83 3PY 0.35086 84 3PZ 0.35086 85 4XX -0.00085 86 4YY -0.00847 87 4ZZ -0.00847 88 4XY 0.00551 89 4XZ 0.00551 90 4YZ 0.00639 91 11 H 1S 0.52573 92 2S 0.28078 93 3PX 0.00234 94 3PY 0.00353 95 3PZ 0.00600 96 12 H 1S 0.52574 97 2S 0.28078 98 3PX 0.00234 99 3PY 0.00723 100 3PZ 0.00229 101 13 H 1S 0.52573 102 2S 0.28078 103 3PX 0.00234 104 3PY 0.00352 105 3PZ 0.00600 106 14 C 1S 1.99207 107 2S 0.69480 108 2PX 0.74300 109 2PY 0.71994 110 2PZ 0.62787 111 3S 0.60783 112 3PX 0.32398 113 3PY 0.29705 114 3PZ 0.18950 115 4XX -0.00680 116 4YY -0.00799 117 4ZZ -0.00551 118 4XY 0.00436 119 4XZ 0.00579 120 4YZ 0.00975 121 15 H 1S 0.52573 122 2S 0.28078 123 3PX 0.00268 124 3PY 0.00753 125 3PZ 0.00166 126 16 H 1S 0.52573 127 2S 0.28078 128 3PX 0.00268 129 3PY 0.00306 130 3PZ 0.00612 131 17 H 1S 0.52573 132 2S 0.28078 133 3PX 0.00812 134 3PY 0.00208 135 3PZ 0.00166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780246 0.240686 -0.028840 -0.028839 -0.028840 0.240689 2 C 0.240686 4.928795 0.390107 0.390106 0.390107 -0.045937 3 H -0.028840 0.390107 0.499914 -0.023034 -0.023034 -0.002993 4 H -0.028839 0.390106 -0.023034 0.499909 -0.023034 -0.002988 5 H -0.028840 0.390107 -0.023034 -0.023034 0.499914 0.003863 6 C 0.240689 -0.045937 -0.002993 -0.002988 0.003863 4.928818 7 H -0.028841 0.003863 0.000010 0.000010 -0.000192 0.390106 8 H -0.028838 -0.002991 -0.000388 0.003155 0.000010 0.390105 9 H -0.028839 -0.002990 0.003157 -0.000389 0.000011 0.390105 10 C 0.240693 -0.045938 -0.002990 0.003863 -0.002993 -0.045941 11 H -0.028838 -0.002990 -0.000389 0.000011 0.003156 0.003863 12 H -0.028840 0.003863 0.000011 -0.000192 0.000010 -0.002994 13 H -0.028839 -0.002992 0.003156 0.000010 -0.000388 -0.002989 14 C 0.240689 -0.045937 0.003863 -0.002992 -0.002990 -0.045938 15 H -0.028841 0.003863 -0.000192 0.000010 0.000010 -0.002989 16 H -0.028839 -0.002992 0.000010 -0.000388 0.003156 0.003863 17 H -0.028838 -0.002989 0.000011 0.003156 -0.000389 -0.002993 7 8 9 10 11 12 1 N -0.028841 -0.028838 -0.028839 0.240693 -0.028838 -0.028840 2 C 0.003863 -0.002991 -0.002990 -0.045938 -0.002990 0.003863 3 H 0.000010 -0.000388 0.003157 -0.002990 -0.000389 0.000011 4 H 0.000010 0.003155 -0.000389 0.003863 0.000011 -0.000192 5 H -0.000192 0.000010 0.000011 -0.002993 0.003156 0.000010 6 C 0.390106 0.390105 0.390105 -0.045941 0.003863 -0.002994 7 H 0.499914 -0.023034 -0.023034 -0.002991 0.000011 0.003157 8 H -0.023034 0.499906 -0.023033 0.003863 -0.000192 0.000010 9 H -0.023034 -0.023033 0.499909 -0.002992 0.000010 -0.000388 10 C -0.002991 0.003863 -0.002992 4.928833 0.390104 0.390106 11 H 0.000011 -0.000192 0.000010 0.390104 0.499906 -0.023034 12 H 0.003157 0.000010 -0.000388 0.390106 -0.023034 0.499910 13 H -0.000390 0.000011 0.003155 0.390104 -0.023034 -0.023034 14 C -0.002992 -0.002990 0.003863 -0.045941 -0.002992 -0.002990 15 H 0.003156 -0.000390 0.000011 -0.002993 -0.000388 0.003156 16 H 0.000010 0.000011 -0.000192 -0.002990 0.003156 -0.000389 17 H -0.000388 0.003156 0.000010 0.003863 0.000010 0.000011 13 14 15 16 17 1 N -0.028839 0.240689 -0.028841 -0.028839 -0.028838 2 C -0.002992 -0.045937 0.003863 -0.002992 -0.002989 3 H 0.003156 0.003863 -0.000192 0.000010 0.000011 4 H 0.000010 -0.002992 0.000010 -0.000388 0.003156 5 H -0.000388 -0.002990 0.000010 0.003156 -0.000389 6 C -0.002989 -0.045938 -0.002989 0.003863 -0.002993 7 H -0.000390 -0.002992 0.003156 0.000010 -0.000388 8 H 0.000011 -0.002990 -0.000390 0.000011 0.003156 9 H 0.003155 0.003863 0.000011 -0.000192 0.000010 10 C 0.390104 -0.045941 -0.002993 -0.002990 0.003863 11 H -0.023034 -0.002992 -0.000388 0.003156 0.000010 12 H -0.023034 -0.002990 0.003156 -0.000389 0.000011 13 H 0.499907 0.003863 0.000010 0.000011 -0.000192 14 C 0.003863 4.928818 0.390106 0.390105 0.390105 15 H 0.000010 0.390106 0.499914 -0.023034 -0.023034 16 H 0.000011 0.390105 -0.023034 0.499909 -0.023033 17 H -0.000192 0.390105 -0.023034 -0.023033 0.499906 Mulliken charges: 1 1 N -0.396934 2 C -0.195633 3 H 0.181623 4 H 0.181628 5 H 0.181623 6 C -0.195650 7 H 0.181625 8 H 0.181630 9 H 0.181628 10 C -0.195662 11 H 0.181630 12 H 0.181627 13 H 0.181631 14 C -0.195650 15 H 0.181625 16 H 0.181628 17 H 0.181629 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396934 2 C 0.349242 6 C 0.349233 10 C 0.349226 14 C 0.349233 Electronic spatial extent (au): = 894.5662 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3622 Y= -7.9529 Z= 0.0000 Tot= 8.2963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.6767 YY= -12.6707 ZZ= -25.8384 XY= 3.9112 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6148 YY= 8.3913 ZZ= -4.7765 XY= 3.9112 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.4137 YYY= 105.7394 ZZZ= -0.0001 XYY= 6.7997 XXY= 40.8583 XXZ= 0.0002 XZZ= 13.2756 YZZ= 43.5857 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -203.3047 YYYY= -555.1171 ZZZZ= -171.5188 XXXY= -60.2895 XXXZ= 0.0012 YYYX= -59.3396 YYYZ= 0.0001 ZZZX= -0.0018 ZZZY= 0.0017 XXYY= -134.8218 XXZZ= -67.1726 YYZZ= -130.6704 XXYZ= -0.0015 YYXZ= 0.0002 ZZXY= -17.8641 N-N= 2.130919937233D+02 E-N=-9.116436877948D+02 KE= 2.120109347228D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648810 21.960527 2 O -10.414367 15.884884 3 O -10.414367 15.884884 4 O -10.414366 15.884878 5 O -10.414348 15.880959 6 O -1.196504 1.779545 7 O -0.925555 1.425136 8 O -0.925552 1.425136 9 O -0.925550 1.425135 10 O -0.807438 1.477317 11 O -0.698965 1.209901 12 O -0.698964 1.209902 13 O -0.698964 1.209907 14 O -0.622447 1.005145 15 O -0.622446 1.005146 16 O -0.580314 1.123445 17 O -0.580314 1.123446 18 O -0.580313 1.123443 19 O -0.579343 1.322241 20 O -0.579341 1.322244 21 O -0.579338 1.322248 22 V -0.133015 1.097332 23 V -0.068614 1.894386 24 V -0.066646 1.236745 25 V -0.066644 1.236823 26 V -0.066641 1.236925 27 V -0.026313 1.422384 28 V -0.026312 1.422403 29 V -0.026310 1.422414 30 V -0.011665 0.925652 31 V -0.011664 0.925654 32 V -0.004255 1.251542 33 V -0.004254 1.251606 34 V -0.004254 1.251582 35 V 0.038837 1.082536 36 V 0.038838 1.082535 37 V 0.038838 1.082537 38 V 0.291666 1.860835 39 V 0.291669 1.860861 40 V 0.291672 1.860882 41 V 0.296837 1.612303 42 V 0.296837 1.612300 43 V 0.371348 2.562407 44 V 0.448439 1.799422 45 V 0.448442 1.799433 46 V 0.448443 1.799434 47 V 0.548218 2.690286 48 V 0.548222 2.690289 49 V 0.548228 2.690288 50 V 0.624787 2.185147 51 V 0.624798 2.185283 52 V 0.624809 2.185411 53 V 0.678508 2.038339 54 V 0.678512 2.038248 55 V 0.678515 2.038124 56 V 0.679614 2.465944 57 V 0.730003 2.007614 58 V 0.731153 2.542660 59 V 0.731154 2.542660 60 V 0.731154 2.542653 61 V 0.738195 2.409477 62 V 0.738195 2.409478 63 V 0.779080 2.514843 64 V 0.779080 2.514830 65 V 0.779083 2.514826 66 V 1.035896 2.366911 67 V 1.035897 2.366913 68 V 1.274947 2.475859 69 V 1.274961 2.475880 70 V 1.274976 2.475900 71 V 1.302882 2.559953 72 V 1.302885 2.559958 73 V 1.302888 2.559962 74 V 1.588218 3.270580 75 V 1.618843 3.118171 76 V 1.618852 3.118177 77 V 1.618857 3.118187 78 V 1.638977 2.948439 79 V 1.638980 2.948442 80 V 1.692766 3.372661 81 V 1.692778 3.372688 82 V 1.692793 3.372706 83 V 1.822210 2.892583 84 V 1.822212 2.892576 85 V 1.822213 2.892578 86 V 1.836578 2.834204 87 V 1.868470 3.234768 88 V 1.868483 3.234795 89 V 1.868497 3.234824 90 V 1.905997 3.698868 91 V 1.913089 3.202265 92 V 1.913093 3.202270 93 V 1.913093 3.202273 94 V 1.923583 3.138704 95 V 1.923587 3.138707 96 V 2.104900 3.465458 97 V 2.104909 3.465472 98 V 2.104919 3.465482 99 V 2.218112 3.347198 100 V 2.218115 3.347202 101 V 2.218115 3.347202 102 V 2.407088 3.679431 103 V 2.407089 3.679433 104 V 2.441347 3.627764 105 V 2.441358 3.627744 106 V 2.441365 3.627741 107 V 2.472345 3.568631 108 V 2.478332 3.769032 109 V 2.478332 3.769061 110 V 2.478334 3.769068 111 V 2.663895 3.788227 112 V 2.663895 3.788227 113 V 2.663898 3.788230 114 V 2.712527 4.020555 115 V 2.712529 4.020558 116 V 2.752635 4.201882 117 V 2.752643 4.201898 118 V 2.752644 4.201900 119 V 2.959546 4.909096 120 V 3.037333 4.950892 121 V 3.037334 4.950892 122 V 3.037341 4.950912 123 V 3.205060 5.056068 124 V 3.205066 5.056075 125 V 3.205066 5.056081 126 V 3.233078 5.098584 127 V 3.233081 5.098583 128 V 3.233089 5.098581 129 V 3.324396 5.146673 130 V 3.324399 5.146677 131 V 3.963356 10.541689 132 V 4.311329 10.095206 133 V 4.331744 10.115405 134 V 4.331745 10.115398 135 V 4.331750 10.115394 Total kinetic energy from orbitals= 2.120109347228D+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 + MO Storage needed: 55694 in NPA, 73609 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99950 -14.47972 2 N 1 S Val( 2S) 1.25370 -0.81909 3 N 1 S Ryd( 3S) 0.00062 1.57289 4 N 1 S Ryd( 4S) 0.00000 3.84421 5 N 1 px Val( 2p) 1.34532 -0.49712 6 N 1 px Ryd( 3p) 0.00024 0.77523 7 N 1 py Val( 2p) 1.34532 -0.49712 8 N 1 py Ryd( 3p) 0.00024 0.77525 9 N 1 pz Val( 2p) 1.34532 -0.49712 10 N 1 pz Ryd( 3p) 0.00024 0.77524 11 N 1 dxy Ryd( 3d) 0.00082 1.85572 12 N 1 dxz Ryd( 3d) 0.00082 1.85564 13 N 1 dyz Ryd( 3d) 0.00094 1.99861 14 N 1 dx2y2 Ryd( 3d) 0.00103 2.10568 15 N 1 dz2 Ryd( 3d) 0.00097 2.03427 16 C 2 S Cor( 1S) 1.99947 -10.29168 17 C 2 S Val( 2S) 1.11520 -0.47643 18 C 2 S Ryd( 3S) 0.00132 1.10840 19 C 2 S Ryd( 4S) 0.00001 4.13165 20 C 2 px Val( 2p) 1.23120 -0.29716 21 C 2 px Ryd( 3p) 0.00309 0.51071 22 C 2 py Val( 2p) 0.83536 -0.26643 23 C 2 py Ryd( 3p) 0.00324 0.41182 24 C 2 pz Val( 2p) 1.28777 -0.30155 25 C 2 pz Ryd( 3p) 0.00307 0.52482 26 C 2 dxy Ryd( 3d) 0.00060 1.94886 27 C 2 dxz Ryd( 3d) 0.00044 2.02719 28 C 2 dyz Ryd( 3d) 0.00067 2.16003 29 C 2 dx2y2 Ryd( 3d) 0.00115 2.19489 30 C 2 dz2 Ryd( 3d) 0.00091 2.17232 31 H 3 S Val( 1S) 0.72991 -0.09199 32 H 3 S Ryd( 2S) 0.00050 0.47461 33 H 3 px Ryd( 2p) 0.00008 2.23128 34 H 3 py Ryd( 2p) 0.00016 2.26062 35 H 3 pz Ryd( 2p) 0.00026 2.61036 36 H 4 S Val( 1S) 0.72991 -0.09199 37 H 4 S Ryd( 2S) 0.00050 0.47460 38 H 4 px Ryd( 2p) 0.00039 2.83236 39 H 4 py Ryd( 2p) 0.00005 2.09964 40 H 4 pz Ryd( 2p) 0.00006 2.17023 41 H 5 S Val( 1S) 0.72991 -0.09199 42 H 5 S Ryd( 2S) 0.00050 0.47461 43 H 5 px Ryd( 2p) 0.00008 2.23119 44 H 5 py Ryd( 2p) 0.00016 2.26049 45 H 5 pz Ryd( 2p) 0.00026 2.61057 46 C 6 S Cor( 1S) 1.99947 -10.29169 47 C 6 S Val( 2S) 1.11520 -0.47643 48 C 6 S Ryd( 3S) 0.00132 1.10841 49 C 6 S Ryd( 4S) 0.00001 4.13165 50 C 6 px Val( 2p) 1.23122 -0.29717 51 C 6 px Ryd( 3p) 0.00309 0.51072 52 C 6 py Val( 2p) 1.17465 -0.29278 53 C 6 py Ryd( 3p) 0.00311 0.49657 54 C 6 pz Val( 2p) 0.94846 -0.27522 55 C 6 pz Ryd( 3p) 0.00320 0.44008 56 C 6 dxy Ryd( 3d) 0.00048 2.00782 57 C 6 dxz Ryd( 3d) 0.00056 1.96822 58 C 6 dyz Ryd( 3d) 0.00095 2.08287 59 C 6 dx2y2 Ryd( 3d) 0.00089 2.29212 60 C 6 dz2 Ryd( 3d) 0.00089 2.15223 61 H 7 S Val( 1S) 0.72991 -0.09199 62 H 7 S Ryd( 2S) 0.00050 0.47461 63 H 7 px Ryd( 2p) 0.00008 2.23142 64 H 7 py Ryd( 2p) 0.00037 2.75349 65 H 7 pz Ryd( 2p) 0.00005 2.11731 66 H 8 S Val( 1S) 0.72991 -0.09198 67 H 8 S Ryd( 2S) 0.00050 0.47460 68 H 8 px Ryd( 2p) 0.00039 2.83237 69 H 8 py Ryd( 2p) 0.00006 2.15261 70 H 8 pz Ryd( 2p) 0.00005 2.11726 71 H 9 S Val( 1S) 0.72991 -0.09199 72 H 9 S Ryd( 2S) 0.00050 0.47460 73 H 9 px Ryd( 2p) 0.00008 2.23107 74 H 9 py Ryd( 2p) 0.00010 2.29240 75 H 9 pz Ryd( 2p) 0.00032 2.57877 76 C 10 S Cor( 1S) 1.99947 -10.29169 77 C 10 S Val( 2S) 1.11520 -0.47644 78 C 10 S Ryd( 3S) 0.00132 1.10842 79 C 10 S Ryd( 4S) 0.00001 4.13164 80 C 10 px Val( 2p) 0.77879 -0.26205 81 C 10 px Ryd( 3p) 0.00326 0.39770 82 C 10 py Val( 2p) 1.28777 -0.30156 83 C 10 py Ryd( 3p) 0.00307 0.52483 84 C 10 pz Val( 2p) 1.28777 -0.30156 85 C 10 pz Ryd( 3p) 0.00307 0.52485 86 C 10 dxy Ryd( 3d) 0.00041 2.00044 87 C 10 dxz Ryd( 3d) 0.00041 2.00039 88 C 10 dyz Ryd( 3d) 0.00070 2.18681 89 C 10 dx2y2 Ryd( 3d) 0.00134 2.14331 90 C 10 dz2 Ryd( 3d) 0.00091 2.17231 91 H 11 S Val( 1S) 0.72991 -0.09199 92 H 11 S Ryd( 2S) 0.00050 0.47460 93 H 11 px Ryd( 2p) 0.00012 2.17482 94 H 11 py Ryd( 2p) 0.00012 2.31710 95 H 11 pz Ryd( 2p) 0.00026 2.61031 96 H 12 S Val( 1S) 0.72991 -0.09198 97 H 12 S Ryd( 2S) 0.00050 0.47461 98 H 12 px Ryd( 2p) 0.00012 2.17484 99 H 12 py Ryd( 2p) 0.00033 2.75718 100 H 12 pz Ryd( 2p) 0.00006 2.17024 101 H 13 S Val( 1S) 0.72991 -0.09199 102 H 13 S Ryd( 2S) 0.00050 0.47460 103 H 13 px Ryd( 2p) 0.00012 2.17477 104 H 13 py Ryd( 2p) 0.00012 2.31686 105 H 13 pz Ryd( 2p) 0.00026 2.61059 106 C 14 S Cor( 1S) 1.99947 -10.29169 107 C 14 S Val( 2S) 1.11520 -0.47643 108 C 14 S Ryd( 3S) 0.00132 1.10841 109 C 14 S Ryd( 4S) 0.00001 4.13165 110 C 14 px Val( 2p) 1.23126 -0.29717 111 C 14 px Ryd( 3p) 0.00309 0.51073 112 C 14 py Val( 2p) 1.17463 -0.29278 113 C 14 py Ryd( 3p) 0.00311 0.49656 114 C 14 pz Val( 2p) 0.94845 -0.27521 115 C 14 pz Ryd( 3p) 0.00320 0.44007 116 C 14 dxy Ryd( 3d) 0.00048 2.00756 117 C 14 dxz Ryd( 3d) 0.00056 1.96852 118 C 14 dyz Ryd( 3d) 0.00095 2.08258 119 C 14 dx2y2 Ryd( 3d) 0.00089 2.29239 120 C 14 dz2 Ryd( 3d) 0.00089 2.15223 121 H 15 S Val( 1S) 0.72991 -0.09199 122 H 15 S Ryd( 2S) 0.00050 0.47461 123 H 15 px Ryd( 2p) 0.00008 2.23120 124 H 15 py Ryd( 2p) 0.00037 2.75376 125 H 15 pz Ryd( 2p) 0.00005 2.11726 126 H 16 S Val( 1S) 0.72991 -0.09199 127 H 16 S Ryd( 2S) 0.00050 0.47460 128 H 16 px Ryd( 2p) 0.00008 2.23134 129 H 16 py Ryd( 2p) 0.00010 2.29214 130 H 16 pz Ryd( 2p) 0.00032 2.57875 131 H 17 S Val( 1S) 0.72991 -0.09198 132 H 17 S Ryd( 2S) 0.00050 0.47460 133 H 17 px Ryd( 2p) 0.00039 2.83238 134 H 17 py Ryd( 2p) 0.00006 2.15256 135 H 17 pz Ryd( 2p) 0.00005 2.11731 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 -0.48349 1.99947 4.46952 0.01450 6.48349 H 3 0.26909 0.00000 0.72991 0.00100 0.73091 H 4 0.26909 0.00000 0.72991 0.00100 0.73091 H 5 0.26909 0.00000 0.72991 0.00100 0.73091 C 6 -0.48350 1.99947 4.46953 0.01450 6.48350 H 7 0.26909 0.00000 0.72991 0.00100 0.73091 H 8 0.26909 0.00000 0.72991 0.00100 0.73091 H 9 0.26909 0.00000 0.72991 0.00100 0.73091 C 10 -0.48350 1.99947 4.46953 0.01450 6.48350 H 11 0.26909 0.00000 0.72991 0.00100 0.73091 H 12 0.26909 0.00000 0.72991 0.00100 0.73091 H 13 0.26909 0.00000 0.72991 0.00100 0.73091 C 14 -0.48350 1.99947 4.46953 0.01450 6.48350 H 15 0.26909 0.00000 0.72991 0.00100 0.73091 H 16 0.26909 0.00000 0.72991 0.00100 0.73091 H 17 0.26909 0.00000 0.72991 0.00100 0.73091 ======================================================================= * Total * 1.00000 9.99736 31.92669 0.07595 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92669 ( 99.7709% of 32) Natural Minimal Basis 41.92405 ( 99.8192% of 42) Natural Rydberg Basis 0.07595 ( 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 41.82956 0.17044 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83221 ( 99.476% of 32) ================== ============================ Total Lewis 41.82956 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12720 ( 0.303% of 42) Rydberg non-Lewis 0.04324 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17044 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98451) 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 -0.2887 0.0000 0.8163 -0.0001 0.0000 0.0000 0.0097 0.0000 0.0000 0.0120 0.0089 ( 33.65%) 0.5801* C 2 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.2962 0.0126 -0.8375 -0.0356 0.0000 0.0000 0.0221 0.0000 0.0000 0.0273 0.0203 2. (1.98451) 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 0.2886 0.0000 0.4082 -0.0001 -0.7070 0.0001 0.0048 -0.0084 -0.0119 -0.0017 0.0089 ( 33.65%) 0.5801* C 6 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.2961 -0.0126 -0.4188 -0.0178 0.7253 0.0308 0.0110 -0.0191 -0.0271 -0.0039 0.0203 3. (1.98451) 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 0.8658 -0.0001 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0154 0.0089 ( 33.65%) 0.5801* C 10 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.8883 -0.0377 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0352 0.0203 4. (1.98451) 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 0.2885 0.0000 0.4082 -0.0001 0.7070 -0.0001 0.0048 0.0084 0.0119 -0.0017 0.0089 ( 33.65%) 0.5801* C 14 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.2960 -0.0126 -0.4188 -0.0178 -0.7253 -0.0308 0.0110 0.0191 0.0271 -0.0039 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 -0.2975 0.0142 -0.3830 -0.0184 -0.7067 0.0125 0.0059 0.0129 0.0122 0.0007 0.0132 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 0.0138 0.0175 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 0.8567 -0.0063 0.0252 -0.0257 -0.0001 0.0000 0.0051 0.0000 0.0000 0.0194 -0.0110 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0227 0.0037 0.0000 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 -0.2973 0.0142 -0.3829 -0.0184 0.7069 -0.0125 0.0059 -0.0129 -0.0121 0.0007 0.0133 ( 36.53%) 0.6044* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0058 0.0138 -0.0175 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 0.5139 0.0032 -0.0004 -0.2978 0.0142 0.8034 -0.0016 0.0216 -0.0222 -0.0141 -0.0013 0.0042 -0.0134 -0.0112 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 -0.0221 0.0032 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 0.8567 -0.0063 -0.0121 0.0128 0.0220 -0.0222 -0.0025 0.0044 0.0001 0.0193 -0.0112 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0227 -0.0018 0.0032 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 -0.2970 0.0142 -0.4209 0.0201 -0.6850 -0.0097 0.0082 0.0115 0.0163 -0.0029 0.0070 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0058 0.0083 0.0207 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 -0.2619 -0.0221 -0.4082 0.0072 0.7067 -0.0125 0.0041 -0.0072 -0.0162 -0.0043 0.0132 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0110 0.0101 -0.0175 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 -0.2619 -0.0221 0.8161 -0.0145 0.0002 0.0000 -0.0083 0.0000 0.0000 -0.0183 -0.0110 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0110 -0.0202 0.0000 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 -0.2618 -0.0221 -0.4079 0.0072 -0.7069 0.0125 0.0041 0.0072 0.0162 -0.0042 0.0133 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0110 0.0101 0.0175 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 0.5139 0.0032 -0.0004 -0.2973 0.0142 0.8036 -0.0016 -0.0219 0.0222 -0.0141 0.0013 -0.0042 -0.0134 -0.0112 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 -0.0221 -0.0032 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 -0.2976 0.0142 -0.4205 0.0201 0.6850 0.0097 0.0082 -0.0115 -0.0163 -0.0029 0.0070 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0059 0.0083 -0.0207 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 0.8567 -0.0063 -0.0127 0.0128 -0.0216 0.0222 -0.0025 -0.0044 -0.0001 0.0193 -0.0112 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0227 -0.0018 -0.0032 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 0.0001 0.0000 -0.0003 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 -0.0002 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 -0.0003 0.0000 0.0000 0.0000 0.0000 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 0.0001 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 -0.2888 -0.5000 23. (0.00070) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.8165 -0.5774 0.0000 0.0001 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 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 0.0008 0.0001 25. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 5.73%)d16.44( 94.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0200 -0.2386 0.0000 0.5606 0.7927 0.0000 0.0000 26. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 5.74%)d16.43( 94.26%) 0.0000 0.0000 0.0008 0.0000 -0.0163 -0.1950 0.0116 0.1376 0.0000 -0.0001 -0.3238 0.0000 0.0000 -0.9153 -0.0001 27. (0.00058) RY*( 6) N 1 s( 0.00%)p 1.00( 5.74%)d16.44( 94.26%) 0.0000 0.0000 0.0001 0.0000 0.0116 0.1378 0.0163 0.1949 0.0000 0.0000 -0.4576 0.0001 0.0000 0.1619 -0.8408 28. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 94.31%)d 0.06( 5.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9711 0.0000 0.1378 0.1948 -0.0001 0.0000 29. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0001 0.0000 -0.0048 0.9711 0.0000 0.0003 0.0000 0.0000 -0.0001 -0.0001 -0.0001 -0.2067 0.1193 30. (0.00022) RY*( 9) N 1 s( 0.00%)p 1.00( 94.31%)d 0.06( 5.69%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0003 -0.0048 0.9711 0.0000 0.0000 0.1377 0.0000 0.0000 0.0973 0.1687 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 0.0000 0.0000 0.0206 0.8948 0.0073 0.3164 0.0000 0.0000 0.2071 0.0000 0.0000 -0.2239 0.0762 33. (0.00304) RY*( 2) C 2 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0219 0.9491 0.0000 -0.0177 0.3138 0.0000 0.0000 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 0.0071 -0.0146 0.2025 0.0413 -0.5727 0.0000 0.0000 -0.0716 0.0000 0.0000 -0.0886 -0.0658 35. (0.00027) RY*( 4) C 2 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0113 -0.2590 -0.0319 0.7324 0.0000 0.0000 -0.0888 0.0000 0.0000 -0.1098 -0.0815 36. (0.00002) RY*( 5) C 2 s( 1.69%)p 2.70( 4.55%)d55.54( 93.76%) 37. (0.00001) RY*( 6) C 2 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 38. (0.00001) RY*( 7) C 2 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 39. (0.00001) RY*( 8) C 2 s( 2.60%)p 1.95( 5.07%)d35.45( 92.32%) 40. (0.00001) RY*( 9) C 2 s( 1.35%)p 0.46( 0.63%)d72.69( 98.03%) 41. (0.00000) RY*(10) C 2 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 42. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0117 -0.0278 -0.0351 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 0.0456 -0.0075 0.0000 47. (0.00006) 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 -0.0117 -0.0278 0.0351 51. (0.00005) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 52. (0.00005) 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 0.0000 0.0000 0.0181 0.7842 -0.0123 -0.5344 0.0003 0.0116 -0.0834 0.1614 -0.1105 -0.2314 0.0057 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 0.0099 0.4309 0.0148 0.6442 0.0126 0.5478 -0.0633 0.0786 0.1184 0.0279 0.2717 56. (0.00145) RY*( 3) C 6 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0146 0.2024 -0.0206 0.2864 0.0357 -0.4960 0.0358 -0.0620 -0.0877 -0.0127 0.0658 57. (0.00027) RY*( 4) C 6 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0113 -0.2589 0.0159 -0.3662 -0.0276 0.6343 0.0444 -0.0769 -0.1087 -0.0157 0.0815 58. (0.00001) RY*( 5) C 6 s( 0.42%)p 2.79( 1.19%)d99.99( 98.39%) 59. (0.00001) RY*( 6) C 6 s( 1.20%)p 2.89( 3.46%)d79.65( 95.34%) 60. (0.00001) RY*( 7) C 6 s( 2.39%)p 1.30( 3.10%)d39.51( 94.51%) 61. (0.00001) RY*( 8) C 6 s( 0.05%)p99.99( 5.24%)d99.99( 94.72%) 62. (0.00001) RY*( 9) C 6 s( 1.58%)p 4.57( 7.21%)d57.76( 91.21%) 63. (0.00000) RY*(10) C 6 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0117 0.0442 -0.0065 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 0.0456 0.0038 -0.0065 69. (0.00005) 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 -0.0116 -0.0165 -0.0416 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 0.0000 0.0000 0.0000 -0.0001 0.0219 0.9491 0.0000 0.0000 0.3018 0.0000 0.0000 0.0439 0.0762 77. (0.00304) RY*( 2) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0219 0.9491 0.0000 0.3018 0.0880 0.0000 0.0000 78. (0.00145) RY*( 3) C 10 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0438 -0.6074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1139 -0.0658 79. (0.00027) RY*( 4) C 10 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0338 0.7769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1412 -0.0815 80. (0.00001) RY*( 5) C 10 s( 0.00%)p 1.00( 9.19%)d 9.88( 90.81%) 81. (0.00001) RY*( 6) C 10 s( 0.00%)p 1.00( 9.19%)d 9.88( 90.81%) 82. (0.00001) RY*( 7) C 10 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 83. (0.00002) RY*( 8) C 10 s( 4.28%)p 0.10( 0.42%)d22.24( 95.30%) 84. (0.00001) RY*( 9) C 10 s( 1.36%)p 0.48( 0.65%)d72.31( 98.00%) 85. (0.00000) RY*(10) C 10 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 86. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0223 -0.0203 0.0351 87. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00006) 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 -0.0223 0.0405 0.0000 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 -0.0223 -0.0202 -0.0351 95. (0.00005) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00006) 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 0.0181 0.7843 -0.0123 -0.5342 -0.0003 -0.0116 -0.0834 -0.1615 0.1104 -0.2314 0.0058 99. (0.00304) RY*( 2) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0099 0.4307 0.0148 0.6443 -0.0126 -0.5478 -0.0633 -0.0786 -0.1183 0.0280 0.2717 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 0.0071 -0.0146 0.2024 -0.0206 0.2864 -0.0358 0.4960 0.0358 0.0620 0.0877 -0.0127 0.0658 101. (0.00027) RY*( 4) C 14 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0113 -0.2589 0.0159 -0.3663 0.0276 -0.6343 0.0444 0.0769 0.1087 -0.0157 0.0815 102. (0.00001) RY*( 5) C 14 s( 0.42%)p 2.79( 1.18%)d99.99( 98.39%) 103. (0.00001) RY*( 6) C 14 s( 1.20%)p 2.90( 3.47%)d79.68( 95.34%) 104. (0.00001) RY*( 7) C 14 s( 2.39%)p 1.29( 3.10%)d39.50( 94.51%) 105. (0.00001) RY*( 8) C 14 s( 0.05%)p99.99( 5.24%)d99.99( 94.72%) 106. (0.00001) RY*( 9) C 14 s( 1.58%)p 4.57( 7.21%)d57.76( 91.21%) 107. (0.00000) RY*(10) C 14 s( 96.28%)p 0.02( 2.36%)d 0.01( 1.36%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0117 0.0443 0.0065 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 -0.0117 -0.0165 0.0416 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 0.0456 0.0037 0.0065 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 0.2887 0.0000 -0.8163 0.0001 0.0000 0.0000 -0.0097 0.0000 0.0000 -0.0120 -0.0089 ( 66.35%) -0.8146* C 2 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.2962 -0.0126 0.8375 0.0356 0.0000 0.0000 -0.0221 0.0000 0.0000 -0.0273 -0.0203 121. (0.01804) 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 -0.2886 0.0000 -0.4082 0.0001 0.7070 -0.0001 -0.0048 0.0084 0.0119 0.0017 -0.0089 ( 66.35%) -0.8146* C 6 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.2961 0.0126 0.4188 0.0178 -0.7253 -0.0308 -0.0110 0.0191 0.0271 0.0039 -0.0203 122. (0.01804) 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 -0.8658 0.0001 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0154 -0.0089 ( 66.35%) -0.8146* C 10 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.8883 0.0377 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0352 -0.0203 123. (0.01804) 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 -0.2885 0.0000 -0.4082 0.0001 -0.7070 0.0001 -0.0048 -0.0084 -0.0119 0.0017 -0.0089 ( 66.35%) -0.8146* C 14 s( 20.78%)p 3.80( 79.05%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.2960 0.0126 0.4188 0.0178 0.7253 0.0308 -0.0110 -0.0191 -0.0271 0.0039 -0.0203 124. (0.00459) 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 0.2975 -0.0142 0.3830 0.0184 0.7067 -0.0125 -0.0059 -0.0129 -0.0122 -0.0007 -0.0132 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 -0.0138 -0.0175 125. (0.00459) 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 -0.8567 0.0063 -0.0252 0.0257 0.0001 0.0000 -0.0051 0.0000 0.0000 -0.0194 0.0110 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0227 -0.0037 0.0000 126. (0.00459) 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 0.2973 -0.0142 0.3829 0.0184 -0.7069 0.0125 -0.0059 0.0129 0.0121 -0.0007 -0.0133 ( 63.47%) -0.7967* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0058 -0.0138 0.0175 127. (0.00459) 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 -0.5139 -0.0032 0.0004 0.2978 -0.0142 -0.8034 0.0016 -0.0216 0.0222 0.0141 0.0013 -0.0042 0.0134 0.0112 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 0.0221 -0.0032 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 -0.8567 0.0063 0.0121 -0.0128 -0.0220 0.0222 0.0025 -0.0044 -0.0001 -0.0193 0.0112 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0227 0.0018 -0.0032 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 0.2970 -0.0142 0.4209 -0.0201 0.6850 0.0097 -0.0082 -0.0115 -0.0163 0.0029 -0.0070 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0058 -0.0083 -0.0207 130. (0.00459) 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 0.2619 0.0221 0.4082 -0.0072 -0.7067 0.0125 -0.0041 0.0072 0.0162 0.0043 -0.0132 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0110 -0.0101 0.0175 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 0.2619 0.0221 -0.8161 0.0145 -0.0002 0.0000 0.0083 0.0000 0.0000 0.0183 0.0110 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0110 0.0202 0.0000 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 0.2618 0.0221 0.4079 -0.0072 0.7069 -0.0125 -0.0041 -0.0072 -0.0162 0.0042 -0.0133 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0110 -0.0101 -0.0175 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 -0.5139 -0.0032 0.0004 0.2973 -0.0142 -0.8036 0.0016 0.0219 -0.0222 0.0141 -0.0013 0.0042 0.0134 0.0112 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 0.0221 0.0032 134. (0.00459) 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 0.2976 -0.0142 0.4205 -0.0201 -0.6850 -0.0097 -0.0082 0.0115 0.0163 0.0029 -0.0070 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0059 -0.0083 0.0207 135. (0.00459) 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 -0.8567 0.0063 0.0127 -0.0128 0.0216 -0.0222 0.0025 0.0044 0.0001 -0.0193 0.0112 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0227 0.0018 0.0032 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 0.94 1.60 0.035 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 1.28 1.60 0.041 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 0.94 1.60 0.035 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 0.96 1.60 0.035 2. BD ( 1) N 1 - C 6 / 77. RY*( 2) C 10 0.96 1.60 0.035 2. BD ( 1) N 1 - C 6 / 99. RY*( 2) C 14 1.28 1.60 0.041 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 /126. BD*( 1) C 2 - H 5 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 / 32. RY*( 1) C 2 1.28 1.60 0.041 3. BD ( 1) N 1 - C 10 / 54. RY*( 1) C 6 0.98 1.60 0.036 3. BD ( 1) N 1 - C 10 / 98. RY*( 1) C 14 0.98 1.60 0.036 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 /125. BD*( 1) C 2 - H 4 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 / 33. RY*( 2) C 2 0.96 1.60 0.035 4. BD ( 1) N 1 - C 14 / 55. RY*( 2) C 6 1.28 1.60 0.041 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) 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 /124. BD*( 1) C 2 - H 3 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 /123. BD*( 1) N 1 - C 14 2.63 0.77 0.040 6. BD ( 1) C 2 - H 4 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 7. BD ( 1) C 2 - H 5 /121. BD*( 1) N 1 - C 6 2.63 0.77 0.040 8. BD ( 1) C 6 - H 7 /120. BD*( 1) N 1 - C 2 2.63 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 2.63 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 / 30. RY*( 9) N 1 0.79 11.08 0.083 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 0.59 11.08 0.072 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 / 29. RY*( 8) N 1 0.89 11.08 0.088 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 / 28. RY*( 7) N 1 0.59 11.08 0.072 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 1.98451 -0.90696 76(v),127(v),131(v),133(v) 54(v),98(v),121(g),122(g) 123(g) 2. BD ( 1) N 1 - C 6 1.98451 -0.90695 99(v),130(v),134(v),126(v) 77(v),33(v),120(g),122(g) 123(g) 3. BD ( 1) N 1 - C 10 1.98451 -0.90695 32(v),125(v),128(v),135(v) 98(v),54(v),120(g),121(g) 123(g) 4. BD ( 1) N 1 - C 14 1.98451 -0.90695 55(v),129(v),132(v),124(v) 33(v),77(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 1.99118 -0.71138 123(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71137 122(v) 7. BD ( 1) C 2 - H 5 1.99118 -0.71137 121(v) 8. BD ( 1) C 6 - H 7 1.99118 -0.71137 120(v) 9. BD ( 1) C 6 - H 8 1.99118 -0.71138 122(v) 10. BD ( 1) C 6 - H 9 1.99118 -0.71137 123(v) 11. BD ( 1) C 10 - H 11 1.99118 -0.71137 121(v) 12. BD ( 1) C 10 - H 12 1.99118 -0.71138 120(v) 13. BD ( 1) C 10 - H 13 1.99118 -0.71137 123(v) 14. BD ( 1) C 14 - H 15 1.99118 -0.71137 120(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71137 121(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71138 122(v) 17. CR ( 1) N 1 1.99950 -14.47985 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 1.99946 -10.29154 30(v),42(v),46(v),50(v) 19. CR ( 1) C 6 1.99946 -10.29154 28(v),64(v),68(v),72(v) 20. CR ( 1) C 10 1.99946 -10.29155 29(v),86(v),90(v),94(v) 21. CR ( 1) C 14 1.99946 -10.29154 28(v),108(v),112(v),116(v) 22. RY*( 1) N 1 0.00070 1.71283 23. RY*( 2) N 1 0.00070 1.71283 24. RY*( 3) N 1 0.00062 1.57259 25. RY*( 4) N 1 0.00058 2.12456 26. RY*( 5) N 1 0.00058 2.12455 27. RY*( 6) N 1 0.00058 2.12455 28. RY*( 7) N 1 0.00022 0.78983 29. RY*( 8) N 1 0.00022 0.78988 30. RY*( 9) N 1 0.00022 0.78981 31. RY*( 10) N 1 0.00000 3.84422 32. RY*( 1) C 2 0.00304 0.69111 33. RY*( 2) C 2 0.00304 0.69108 34. RY*( 3) C 2 0.00145 0.91442 35. RY*( 4) C 2 0.00027 0.83235 36. RY*( 5) C 2 0.00002 1.89938 37. RY*( 6) C 2 0.00001 2.02916 38. RY*( 7) C 2 0.00001 1.98711 39. RY*( 8) C 2 0.00001 2.09326 40. RY*( 9) C 2 0.00001 2.13594 41. RY*( 10) C 2 0.00000 3.88493 42. RY*( 1) H 3 0.00050 0.46989 43. RY*( 2) H 3 0.00005 2.16696 44. RY*( 3) H 3 0.00005 2.16302 45. RY*( 4) H 3 0.00000 2.77195 46. RY*( 1) H 4 0.00050 0.46988 47. RY*( 2) H 4 0.00006 2.17023 48. RY*( 3) H 4 0.00005 2.15975 49. RY*( 4) H 4 0.00000 2.77194 50. RY*( 1) H 5 0.00050 0.46989 51. RY*( 2) H 5 0.00005 2.16698 52. RY*( 3) H 5 0.00005 2.16300 53. RY*( 4) H 5 0.00000 2.77195 54. RY*( 1) C 6 0.00304 0.69111 55. RY*( 2) C 6 0.00304 0.69111 56. RY*( 3) C 6 0.00145 0.91443 57. RY*( 4) C 6 0.00027 0.83233 58. RY*( 5) C 6 0.00001 1.99797 59. RY*( 6) C 6 0.00001 1.93076 60. RY*( 7) C 6 0.00001 2.03089 61. RY*( 8) C 6 0.00001 2.16764 62. RY*( 9) C 6 0.00001 2.01755 63. RY*( 10) C 6 0.00000 3.88495 64. RY*( 1) H 7 0.00050 0.46990 65. RY*( 2) H 7 0.00005 2.16749 66. RY*( 3) H 7 0.00005 2.16248 67. RY*( 4) H 7 0.00000 2.77193 68. RY*( 1) H 8 0.00050 0.46988 69. RY*( 2) H 8 0.00005 2.16752 70. RY*( 3) H 8 0.00005 2.16246 71. RY*( 4) H 8 0.00000 2.77195 72. RY*( 1) H 9 0.00050 0.46989 73. RY*( 2) H 9 0.00005 2.16657 74. RY*( 3) H 9 0.00005 2.16341 75. RY*( 4) H 9 0.00000 2.77194 76. RY*( 1) C 10 0.00304 0.69111 77. RY*( 2) C 10 0.00304 0.69113 78. RY*( 3) C 10 0.00145 0.91447 79. RY*( 4) C 10 0.00027 0.83230 80. RY*( 5) C 10 0.00001 1.87124 81. RY*( 6) C 10 0.00001 1.87121 82. RY*( 7) C 10 0.00001 2.14502 83. RY*( 8) C 10 0.00002 2.12017 84. RY*( 9) C 10 0.00001 2.13716 85. RY*( 10) C 10 0.00000 3.88497 86. RY*( 1) H 11 0.00050 0.46989 87. RY*( 2) H 11 0.00005 2.16089 88. RY*( 3) H 11 0.00006 2.16909 89. RY*( 4) H 11 0.00000 2.77193 90. RY*( 1) H 12 0.00050 0.46990 91. RY*( 2) H 12 0.00006 2.17024 92. RY*( 3) H 12 0.00005 2.15975 93. RY*( 4) H 12 0.00000 2.77196 94. RY*( 1) H 13 0.00050 0.46989 95. RY*( 2) H 13 0.00005 2.16087 96. RY*( 3) H 13 0.00006 2.16910 97. RY*( 4) H 13 0.00000 2.77193 98. RY*( 1) C 14 0.00304 0.69111 99. RY*( 2) C 14 0.00304 0.69111 100. RY*( 3) C 14 0.00145 0.91443 101. RY*( 4) C 14 0.00027 0.83233 102. RY*( 5) C 14 0.00001 1.99776 103. RY*( 6) C 14 0.00001 1.93098 104. RY*( 7) C 14 0.00001 2.03067 105. RY*( 8) C 14 0.00001 2.16785 106. RY*( 9) C 14 0.00001 2.01755 107. RY*( 10) C 14 0.00000 3.88495 108. RY*( 1) H 15 0.00050 0.46990 109. RY*( 2) H 15 0.00005 2.16752 110. RY*( 3) H 15 0.00005 2.16245 111. RY*( 4) H 15 0.00000 2.77193 112. RY*( 1) H 16 0.00050 0.46989 113. RY*( 2) H 16 0.00005 2.16654 114. RY*( 3) H 16 0.00005 2.16344 115. RY*( 4) H 16 0.00000 2.77194 116. RY*( 1) H 17 0.00050 0.46989 117. RY*( 2) H 17 0.00005 2.16749 118. RY*( 3) H 17 0.00005 2.16250 119. RY*( 4) H 17 0.00000 2.77195 120. BD*( 1) N 1 - C 2 0.01804 0.06162 121. BD*( 1) N 1 - C 6 0.01804 0.06161 122. BD*( 1) N 1 - C 10 0.01804 0.06160 123. BD*( 1) N 1 - C 14 0.01804 0.06161 124. BD*( 1) C 2 - H 3 0.00459 0.27768 125. BD*( 1) C 2 - H 4 0.00459 0.27767 126. BD*( 1) C 2 - H 5 0.00459 0.27768 127. BD*( 1) C 6 - H 7 0.00459 0.27766 128. BD*( 1) C 6 - H 8 0.00459 0.27767 129. BD*( 1) C 6 - H 9 0.00459 0.27767 130. BD*( 1) C 10 - H 11 0.00459 0.27766 131. BD*( 1) C 10 - H 12 0.00459 0.27768 132. BD*( 1) C 10 - H 13 0.00459 0.27766 133. BD*( 1) C 14 - H 15 0.00459 0.27766 134. BD*( 1) C 14 - H 16 0.00459 0.27767 135. BD*( 1) C 14 - H 17 0.00459 0.27768 ------------------------------- Total Lewis 41.82956 ( 99.5942%) Valence non-Lewis 0.12720 ( 0.3029%) Rydberg non-Lewis 0.04324 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-137|SP|RB3LYP|6-31G(d,p)|C4H12N1(1+)|DAW11| 18-Nov-2013|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectiv ity int=ultrafine scf=conver=9||N(CH3)4 + MO||1,1|N,0,-0.49177346,-1.6 5575636,0.0000002|C,0,0.01143762,-3.07874491,0.00007495|H,0,-0.3572702 9,-3.58360403,-0.89314383|H,0,1.10164913,-3.0676887,-0.00008915|H,0,-0 .35700184,-3.58341477,0.89351223|C,0,0.01133335,-0.94421846,-1.2323661 5|H,0,-0.3577801,0.08162668,-1.22310563|H,0,1.1015419,-0.94916791,-1.2 2254689|H,0,-0.35676395,-1.46581659,-2.11617788|C,0,-2.00112795,-1.655 86959,-0.00009631|H,0,-2.35419388,-2.17185956,0.89309307|H,0,-2.354215 22,-0.62436841,0.0001223|H,0,-2.35407843,-2.17143931,-0.89357497|C,0,0 .01117606,-0.944144,1.2323876|H,0,-0.35729048,0.08192965,1.22262143|H, 0,-0.35768323,-1.46522997,2.1161839|H,0,1.10138508,-0.94977936,1.22310 508||Version=EM64W-G09RevD.01|HF=-214.1812731|RMSD=7.520e-010|Dipole=- 0.0000089,0.0000073,0.|Quadrupole=-2.6874867,6.2386921,-3.5512054,2.90 78998,0.,0.0000006|PG=C01 [X(C4H12N1)]||@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 14:34:12 2013.