Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4328. 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 16-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabProject\NMe4plus_proper\NBO stuff\JakeHoo ton_NMe4_NBO_631Gdp_popfull.chk Default route: MaxDisk=10GB --------------------------------------------------- # 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; ---------------------------------- JakeHooton_NMe4_NBO_631Gdp_popfull ---------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.19309 0.39837 0.83438 H 0.93678 0.29478 1.88894 H 2.03036 -0.25471 0.58744 H 1.44912 1.43449 0.61209 C -1.16805 0.8966 0.33189 H -0.89365 1.92888 0.11369 H -2.0237 0.60099 -0.27553 H -1.40609 0.78895 1.39032 C 0.34085 0.13888 -1.46384 H 1.18514 -0.51165 -1.69292 H -0.52636 -0.15143 -2.05728 H 0.60292 1.17718 -1.66826 C -0.36589 -1.43386 0.29756 H -0.61064 -1.52331 1.35614 H -1.22745 -1.71165 -0.30994 H 0.48378 -2.07247 0.0552 N -0.00003 0. 0.00002 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193087 0.398370 0.834383 2 1 0 0.936783 0.294777 1.888937 3 1 0 2.030356 -0.254706 0.587436 4 1 0 1.449119 1.434487 0.612085 5 6 0 -1.168047 0.896604 0.331895 6 1 0 -0.893650 1.928876 0.113695 7 1 0 -2.023702 0.600987 -0.275530 8 1 0 -1.406094 0.788951 1.390315 9 6 0 0.340849 0.138885 -1.463838 10 1 0 1.185142 -0.511650 -1.692922 11 1 0 -0.526365 -0.151428 -2.057275 12 1 0 0.602921 1.177175 -1.668265 13 6 0 -0.365891 -1.433862 0.297562 14 1 0 -0.610635 -1.523310 1.356139 15 1 0 -1.227450 -1.711655 -0.309937 16 1 0 0.483779 -2.072466 0.055201 17 7 0 -0.000028 -0.000003 0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090187 0.000000 3 H 1.090189 1.786544 0.000000 4 H 1.090187 1.786555 1.786566 0.000000 5 C 2.464890 2.686426 3.408900 2.686518 0.000000 6 H 2.686319 3.028572 3.679983 2.445686 1.090179 7 H 3.408913 3.680102 4.232294 3.680091 1.090183 8 H 2.686514 2.445793 3.680085 3.028960 1.090188 9 C 2.464845 3.408891 2.686461 2.686318 2.464865 10 H 2.686162 3.679908 2.445494 3.028232 3.408894 11 H 3.408882 4.232315 3.679944 3.680101 2.686682 12 H 2.686648 3.680187 3.029198 2.445865 2.686203 13 C 2.464886 2.686565 2.686343 3.408903 2.464895 14 H 2.686726 2.446185 3.029042 3.680322 2.686218 15 H 3.408910 3.680315 3.679847 4.232299 2.686725 16 H 2.686126 3.028472 2.445286 3.679772 3.408881 17 N 1.509434 2.128974 2.128942 2.128947 1.509409 6 7 8 9 10 6 H 0.000000 7 H 1.786561 0.000000 8 H 1.786557 1.786564 0.000000 9 C 2.686385 2.686395 3.408899 0.000000 10 H 3.679865 3.680169 4.232307 1.090186 0.000000 11 H 3.029137 2.445969 3.680234 1.090188 1.786552 12 H 2.445436 3.028341 3.679915 1.090192 1.786538 13 C 3.408863 2.686519 2.686454 2.464862 2.686672 14 H 3.679858 3.028488 2.445501 3.408883 3.680360 15 H 3.680265 2.446122 3.029159 2.686177 3.028739 16 H 4.232194 3.680244 3.679927 2.686630 2.446220 17 N 2.128862 2.128937 2.128944 1.509423 2.128956 11 12 13 14 15 11 H 0.000000 12 H 1.786561 0.000000 13 C 2.686196 3.408899 0.000000 14 H 3.679750 4.232299 1.090177 0.000000 15 H 2.445204 3.679762 1.090186 1.786544 0.000000 16 H 3.028751 3.680312 1.090181 1.786549 1.786565 17 N 2.128946 2.128957 1.509418 2.128938 2.128941 16 17 16 H 0.000000 17 N 2.128901 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193437 -0.397318 -0.834383 2 1 0 0.937042 -0.293952 -1.888937 3 1 0 2.030131 0.256495 -0.587436 4 1 0 1.450382 -1.433210 -0.612085 5 6 0 -1.167256 -0.897633 -0.331895 6 1 0 -0.891950 -1.929662 -0.113695 7 1 0 -2.023172 -0.602770 0.275530 8 1 0 -1.405398 -0.790190 -1.390315 9 6 0 0.340972 -0.138585 1.463838 10 1 0 1.184691 0.512694 1.692922 11 1 0 -0.526498 0.150964 2.057275 12 1 0 0.603958 -1.176644 1.668265 13 6 0 -0.367155 1.433539 -0.297562 14 1 0 -0.611977 1.522771 -1.356139 15 1 0 -1.228957 1.710573 0.309937 16 1 0 0.481953 2.072892 -0.055201 17 7 0 -0.000028 0.000003 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174724 4.6174674 4.6173922 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 213.0895863612 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= 6.01D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181268860 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 -- -14.64880 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92555 -0.92555 -0.80745 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06863 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01163 -0.01162 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29165 0.29165 0.29165 0.29681 Alpha virt. eigenvalues -- 0.29681 0.37131 0.44843 0.44843 0.44844 Alpha virt. eigenvalues -- 0.54823 0.54824 0.54824 0.62478 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67851 0.67852 0.67966 Alpha virt. eigenvalues -- 0.73002 0.73117 0.73118 0.73119 0.73825 Alpha virt. eigenvalues -- 0.73825 0.77914 0.77914 0.77915 1.03589 Alpha virt. eigenvalues -- 1.03590 1.27493 1.27495 1.27497 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30286 1.58820 1.61879 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63901 1.63902 1.69274 1.69277 Alpha virt. eigenvalues -- 1.69278 1.82224 1.82225 1.82225 1.83659 Alpha virt. eigenvalues -- 1.86853 1.86855 1.86857 1.90598 1.91317 Alpha virt. eigenvalues -- 1.91318 1.91318 1.92362 1.92362 2.10496 Alpha virt. eigenvalues -- 2.10496 2.10498 2.21818 2.21819 2.21819 Alpha virt. eigenvalues -- 2.40718 2.40719 2.44138 2.44140 2.44141 Alpha virt. eigenvalues -- 2.47237 2.47839 2.47839 2.47840 2.66404 Alpha virt. eigenvalues -- 2.66405 2.66405 2.71262 2.71264 2.75272 Alpha virt. eigenvalues -- 2.75273 2.75274 2.95978 3.03755 3.03756 Alpha virt. eigenvalues -- 3.03756 3.20520 3.20520 3.20521 3.23323 Alpha virt. eigenvalues -- 3.23323 3.23324 3.32449 3.32449 3.96324 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64880 -10.41435 -10.41435 -10.41435 -10.41433 1 1 C 1S 0.00000 -0.18362 -0.37491 0.73784 0.51705 2 2S -0.00003 -0.00932 -0.01900 0.03736 0.02539 3 2PX -0.00021 0.00005 0.00032 -0.00054 -0.00031 4 2PY 0.00007 -0.00004 0.00004 0.00025 0.00010 5 2PZ 0.00015 -0.00022 -0.00019 0.00034 0.00022 6 3S -0.00017 0.00331 0.00662 -0.01289 -0.00588 7 3PX 0.00005 0.00055 -0.00102 0.00112 -0.00023 8 3PY -0.00002 0.00004 -0.00114 -0.00109 0.00010 9 3PZ -0.00004 0.00148 0.00043 -0.00043 0.00011 10 4XX 0.00017 0.00154 0.00340 -0.00656 -0.00475 11 4YY 0.00003 0.00157 0.00322 -0.00652 -0.00475 12 4ZZ 0.00009 0.00174 0.00331 -0.00648 -0.00476 13 4XY -0.00006 -0.00001 0.00007 0.00009 0.00000 14 4XZ -0.00013 -0.00005 -0.00005 0.00007 0.00000 15 4YZ 0.00004 0.00002 -0.00001 -0.00004 0.00000 16 2 H 1S -0.00002 0.00015 -0.00001 0.00006 -0.00016 17 2S -0.00004 0.00030 -0.00096 0.00215 0.00110 18 3PX 0.00003 0.00000 0.00008 -0.00009 -0.00001 19 3PY -0.00001 -0.00002 0.00007 0.00008 0.00000 20 3PZ -0.00004 0.00004 0.00006 -0.00010 -0.00007 21 3 H 1S -0.00002 -0.00011 0.00011 0.00005 -0.00015 22 2S -0.00004 -0.00099 -0.00036 0.00211 0.00113 23 3PX 0.00005 -0.00002 -0.00006 0.00004 0.00006 24 3PY 0.00000 0.00002 -0.00002 0.00015 0.00003 25 3PZ -0.00002 -0.00009 -0.00006 0.00005 0.00001 26 4 H 1S -0.00002 -0.00007 -0.00014 -0.00007 -0.00015 27 2S -0.00004 -0.00077 -0.00163 0.00150 0.00115 28 3PX 0.00004 -0.00004 0.00006 -0.00001 0.00003 29 3PY -0.00003 0.00000 0.00007 -0.00013 -0.00006 30 3PZ -0.00002 -0.00009 -0.00002 0.00006 0.00001 31 5 C 1S 0.00000 -0.40948 0.75730 -0.06139 0.49099 32 2S -0.00003 -0.02076 0.03832 -0.00310 0.02407 33 2PX 0.00021 -0.00029 0.00053 -0.00014 0.00028 34 2PY 0.00016 -0.00018 0.00045 0.00008 0.00022 35 2PZ 0.00006 -0.00021 0.00008 0.00003 0.00009 36 3S -0.00017 0.00725 -0.01313 0.00105 -0.00543 37 3PX -0.00005 0.00060 -0.00103 0.00108 0.00025 38 3PY -0.00004 0.00005 -0.00118 -0.00107 0.00021 39 3PZ -0.00001 0.00148 0.00040 -0.00040 0.00001 40 4XX 0.00017 0.00362 -0.00674 0.00066 -0.00452 41 4YY 0.00010 0.00356 -0.00674 0.00043 -0.00452 42 4ZZ 0.00002 0.00366 -0.00661 0.00054 -0.00453 43 4XY 0.00014 0.00004 -0.00009 -0.00001 0.00001 44 4XZ 0.00005 0.00010 0.00001 -0.00003 0.00000 45 4YZ 0.00004 0.00005 0.00000 -0.00001 0.00000 46 6 H 1S -0.00002 -0.00009 -0.00004 -0.00014 -0.00015 47 2S -0.00004 -0.00144 0.00170 -0.00085 0.00108 48 3PX -0.00003 -0.00004 0.00011 -0.00005 0.00000 49 3PY -0.00004 0.00004 -0.00011 0.00000 -0.00006 50 3PZ -0.00001 -0.00010 0.00001 0.00004 0.00001 51 7 H 1S -0.00002 -0.00008 -0.00002 0.00014 -0.00015 52 2S -0.00004 -0.00142 0.00182 0.00057 0.00108 53 3PX -0.00005 0.00000 -0.00008 0.00001 -0.00006 54 3PY -0.00002 -0.00001 0.00012 0.00004 0.00001 55 3PZ 0.00000 -0.00012 0.00007 -0.00004 0.00003 56 8 H 1S -0.00002 0.00013 0.00009 -0.00001 -0.00016 57 2S -0.00004 -0.00036 0.00237 -0.00020 0.00103 58 3PX -0.00004 0.00000 0.00003 -0.00007 -0.00003 59 3PY -0.00003 -0.00002 0.00008 0.00007 0.00000 60 3PZ -0.00003 0.00008 -0.00013 0.00003 -0.00006 61 9 C 1S 0.00000 0.86262 0.16390 -0.02669 0.46296 62 2S -0.00003 0.04365 0.00828 -0.00135 0.02265 63 2PX -0.00006 -0.00020 0.00007 -0.00010 -0.00008 64 2PY 0.00002 0.00006 0.00012 0.00010 0.00003 65 2PZ -0.00026 -0.00076 -0.00016 0.00006 -0.00033 66 3S -0.00017 -0.01494 -0.00278 0.00045 -0.00494 67 3PX 0.00002 0.00058 -0.00100 0.00108 -0.00006 68 3PY -0.00001 0.00002 -0.00115 -0.00108 0.00005 69 3PZ 0.00006 0.00152 0.00041 -0.00040 -0.00037 70 4XX 0.00003 -0.00759 -0.00140 0.00024 -0.00428 71 4YY 0.00001 -0.00757 -0.00147 0.00018 -0.00428 72 4ZZ 0.00026 -0.00774 -0.00149 0.00029 -0.00426 73 4XY -0.00001 -0.00001 0.00006 0.00002 0.00000 74 4XZ 0.00007 -0.00006 0.00007 -0.00009 0.00000 75 4YZ -0.00003 0.00001 0.00008 0.00008 0.00000 76 10 H 1S -0.00002 -0.00002 0.00016 -0.00001 -0.00016 77 2S -0.00004 0.00209 0.00123 -0.00014 0.00097 78 3PX 0.00002 0.00012 0.00001 -0.00007 0.00005 79 3PY 0.00001 0.00012 0.00003 0.00007 0.00003 80 3PZ 0.00005 -0.00004 -0.00003 0.00003 0.00003 81 11 H 1S -0.00002 0.00003 -0.00007 0.00015 -0.00015 82 2S -0.00004 0.00232 0.00008 0.00068 0.00100 83 3PX 0.00000 -0.00017 0.00000 0.00001 -0.00004 84 3PY 0.00000 0.00004 0.00010 0.00004 0.00001 85 3PZ 0.00005 0.00001 0.00002 -0.00002 0.00005 86 12 H 1S -0.00002 0.00003 -0.00009 -0.00013 -0.00015 87 2S -0.00004 0.00230 -0.00004 -0.00074 0.00099 88 3PX 0.00001 0.00001 0.00009 -0.00005 0.00002 89 3PY -0.00002 -0.00017 -0.00001 -0.00001 -0.00005 90 3PZ 0.00005 -0.00005 -0.00001 0.00004 0.00003 91 13 C 1S 0.00000 -0.20168 -0.49523 -0.66128 0.51264 92 2S -0.00003 -0.01024 -0.02509 -0.03348 0.02516 93 2PX 0.00007 -0.00009 0.00001 -0.00022 0.00009 94 2PY -0.00026 0.00014 0.00046 0.00057 -0.00036 95 2PZ 0.00005 -0.00017 -0.00011 -0.00006 0.00008 96 3S -0.00017 0.00362 0.00872 0.01151 -0.00581 97 3PX -0.00002 0.00058 -0.00098 0.00109 0.00009 98 3PY 0.00006 0.00000 -0.00119 -0.00112 -0.00027 99 3PZ -0.00001 0.00147 0.00042 -0.00039 0.00000 100 4XX 0.00003 0.00174 0.00431 0.00584 -0.00471 101 4YY 0.00025 0.00175 0.00448 0.00592 -0.00471 102 4ZZ 0.00002 0.00184 0.00433 0.00578 -0.00472 103 4XY -0.00007 -0.00005 0.00007 -0.00010 0.00000 104 4XZ 0.00001 0.00005 0.00002 -0.00002 0.00000 105 4YZ -0.00006 -0.00010 -0.00004 0.00001 0.00000 106 14 H 1S -0.00002 0.00014 -0.00002 -0.00006 -0.00016 107 2S -0.00004 0.00025 -0.00131 -0.00197 0.00109 108 3PX -0.00002 -0.00001 0.00009 -0.00004 -0.00002 109 3PY 0.00005 -0.00001 0.00006 0.00005 0.00002 110 3PZ -0.00003 0.00005 0.00008 0.00013 -0.00006 111 15 H 1S -0.00002 -0.00006 -0.00013 0.00009 -0.00015 112 2S -0.00004 -0.00081 -0.00186 -0.00119 0.00114 113 3PX -0.00002 -0.00003 0.00009 0.00010 -0.00005 114 3PY 0.00005 -0.00001 0.00006 0.00001 0.00003 115 3PZ 0.00000 -0.00010 -0.00004 -0.00009 0.00004 116 16 H 1S -0.00002 -0.00011 0.00010 -0.00007 -0.00015 117 2S -0.00004 -0.00104 -0.00071 -0.00200 0.00112 118 3PX 0.00000 -0.00002 -0.00008 -0.00015 0.00005 119 3PY 0.00005 0.00000 -0.00003 0.00000 0.00005 120 3PZ -0.00001 -0.00009 -0.00007 0.00001 0.00002 121 17 N 1S 0.99272 0.00000 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0.00000 0.00000 0.00000 0.53113 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53113 126 3S -0.03896 0.38779 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15963 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15964 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15964 130 4XX -0.00068 -0.00459 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00459 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64200 127 3PX 0.00000 0.18056 128 3PY 0.00000 0.00000 0.18056 129 3PZ 0.00000 0.00000 0.00000 0.18057 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00141 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00010 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00011 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00155 132 4ZZ -0.00016 0.00158 133 4XY 0.00000 0.00000 0.00123 134 4XZ 0.00000 0.00000 0.00000 0.00119 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00099 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69481 3 2PX 0.63645 4 2PY 0.75169 5 2PZ 0.70272 6 3S 0.60779 7 3PX 0.19954 8 3PY 0.33404 9 3PZ 0.27690 10 4XX -0.00718 11 4YY -0.00783 12 4ZZ -0.00674 13 4XY 0.00853 14 4XZ 0.00975 15 4YZ 0.00307 16 2 H 1S 0.52576 17 2S 0.28075 18 3PX 0.00178 19 3PY 0.00224 20 3PZ 0.00784 21 3 H 1S 0.52576 22 2S 0.28075 23 3PX 0.00571 24 3PY 0.00401 25 3PZ 0.00213 26 4 H 1S 0.52576 27 2S 0.28075 28 3PX 0.00224 29 3PY 0.00752 30 3PZ 0.00209 31 5 C 1S 1.99207 32 2S 0.69481 33 2PX 0.64211 34 2PY 0.69274 35 2PZ 0.75602 36 3S 0.60779 37 3PX 0.20612 38 3PY 0.26522 39 3PZ 0.33914 40 4XX -0.00738 41 4YY -0.00692 42 4ZZ -0.00748 43 4XY 0.01077 44 4XZ 0.00751 45 4YZ 0.00309 46 6 H 1S 0.52577 47 2S 0.28075 48 3PX 0.00184 49 3PY 0.00761 50 3PZ 0.00241 51 7 H 1S 0.52576 52 2S 0.28075 53 3PX 0.00589 54 3PY 0.00216 55 3PZ 0.00381 56 8 H 1S 0.52576 57 2S 0.28075 58 3PX 0.00220 59 3PY 0.00194 60 3PZ 0.00772 61 9 C 1S 1.99207 62 2S 0.69481 63 2PX 0.75546 64 2PY 0.76429 65 2PZ 0.57110 66 3S 0.60779 67 3PX 0.33848 68 3PY 0.34878 69 3PZ 0.12324 70 4XX -0.00975 71 4YY -0.00792 72 4ZZ -0.00206 73 4XY 0.00676 74 4XZ 0.00843 75 4YZ 0.00414 76 10 H 1S 0.52576 77 2S 0.28075 78 3PX 0.00577 79 3PY 0.00419 80 3PZ 0.00191 81 11 H 1S 0.52576 82 2S 0.28075 83 3PX 0.00552 84 3PY 0.00264 85 3PZ 0.00370 86 12 H 1S 0.52576 87 2S 0.28075 88 3PX 0.00263 89 3PY 0.00740 90 3PZ 0.00183 91 13 C 1S 1.99207 92 2S 0.69481 93 2PX 0.75378 94 2PY 0.57909 95 2PZ 0.75799 96 3S 0.60780 97 3PX 0.33650 98 3PY 0.13256 99 3PZ 0.34143 100 4XX -0.00974 101 4YY -0.00284 102 4ZZ -0.00749 103 4XY 0.00919 104 4XZ 0.00610 105 4YZ 0.00439 106 14 H 1S 0.52576 107 2S 0.28074 108 3PX 0.00258 109 3PY 0.00158 110 3PZ 0.00770 111 15 H 1S 0.52576 112 2S 0.28075 113 3PX 0.00593 114 3PY 0.00210 115 3PZ 0.00383 116 16 H 1S 0.52577 117 2S 0.28075 118 3PX 0.00535 119 3PY 0.00404 120 3PZ 0.00247 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82472 124 2PY 0.82471 125 2PZ 0.82471 126 3S 0.88667 127 3PX 0.41425 128 3PY 0.41425 129 3PZ 0.41427 130 4XX -0.00352 131 4YY -0.00257 132 4ZZ -0.00237 133 4XY 0.01106 134 4XZ 0.01068 135 4YZ 0.00877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928737 0.390116 0.390120 0.390116 -0.045925 -0.002991 2 H 0.390116 0.499900 -0.023036 -0.023036 -0.002988 -0.000389 3 H 0.390120 -0.023036 0.499897 -0.023036 0.003862 0.000010 4 H 0.390116 -0.023036 -0.023036 0.499902 -0.002991 0.003156 5 C -0.045925 -0.002988 0.003862 -0.002991 4.928713 0.390118 6 H -0.002991 -0.000389 0.000010 0.003156 0.390118 0.499909 7 H 0.003862 0.000010 -0.000192 0.000010 0.390122 -0.023036 8 H -0.002990 0.003155 0.000010 -0.000388 0.390121 -0.023035 9 C -0.045928 0.003862 -0.002993 -0.002988 -0.045915 -0.002992 10 H -0.002991 0.000011 0.003157 -0.000390 0.003862 0.000010 11 H 0.003863 -0.000192 0.000010 0.000011 -0.002990 -0.000388 12 H -0.002990 0.000010 -0.000388 0.003154 -0.002991 0.003157 13 C -0.045936 -0.002987 -0.002992 0.003862 -0.045929 0.003863 14 H -0.002988 0.003153 -0.000388 0.000010 -0.002991 0.000011 15 H 0.003863 0.000010 0.000010 -0.000192 -0.002988 0.000010 16 H -0.002993 -0.000389 0.003158 0.000011 0.003863 -0.000192 17 N 0.240669 -0.028834 -0.028837 -0.028840 0.240668 -0.028843 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045928 -0.002991 0.003863 -0.002990 2 H 0.000010 0.003155 0.003862 0.000011 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002993 0.003157 0.000010 -0.000388 4 H 0.000010 -0.000388 -0.002988 -0.000390 0.000011 0.003154 5 C 0.390122 0.390121 -0.045915 0.003862 -0.002990 -0.002991 6 H -0.023036 -0.023035 -0.002992 0.000010 -0.000388 0.003157 7 H 0.499893 -0.023035 -0.002988 0.000010 0.003154 -0.000389 8 H -0.023035 0.499891 0.003862 -0.000192 0.000010 0.000011 9 C -0.002988 0.003862 4.928708 0.390115 0.390116 0.390117 10 H 0.000010 -0.000192 0.390115 0.499904 -0.023035 -0.023038 11 H 0.003154 0.000010 0.390116 -0.023035 0.499902 -0.023036 12 H -0.000389 0.000011 0.390117 -0.023038 -0.023036 0.499903 13 C -0.002988 -0.002991 -0.045927 -0.002987 -0.002993 0.003862 14 H -0.000389 0.003157 0.003862 0.000010 0.000011 -0.000192 15 H 0.003153 -0.000388 -0.002994 -0.000389 0.003159 0.000011 16 H 0.000010 0.000010 -0.002987 0.003152 -0.000389 0.000010 17 N -0.028839 -0.028836 0.240702 -0.028834 -0.028837 -0.028840 13 14 15 16 17 1 C -0.045936 -0.002988 0.003863 -0.002993 0.240669 2 H -0.002987 0.003153 0.000010 -0.000389 -0.028834 3 H -0.002992 -0.000388 0.000010 0.003158 -0.028837 4 H 0.003862 0.000010 -0.000192 0.000011 -0.028840 5 C -0.045929 -0.002991 -0.002988 0.003863 0.240668 6 H 0.003863 0.000011 0.000010 -0.000192 -0.028843 7 H -0.002988 -0.000389 0.003153 0.000010 -0.028839 8 H -0.002991 0.003157 -0.000388 0.000010 -0.028836 9 C -0.045927 0.003862 -0.002994 -0.002987 0.240702 10 H -0.002987 0.000010 -0.000389 0.003152 -0.028834 11 H -0.002993 0.000011 0.003159 -0.000389 -0.028837 12 H 0.003862 -0.000192 0.000011 0.000010 -0.028840 13 C 4.928741 0.390120 0.390119 0.390117 0.240685 14 H 0.390120 0.499884 -0.023035 -0.023034 -0.028836 15 H 0.390119 -0.023035 0.499894 -0.023036 -0.028838 16 H 0.390117 -0.023034 -0.023036 0.499902 -0.028838 17 N 0.240685 -0.028836 -0.028838 -0.028838 6.780343 Mulliken charges: 1 1 C -0.195613 2 H 0.181623 3 H 0.181627 4 H 0.181629 5 C -0.195621 6 H 0.181622 7 H 0.181629 8 H 0.181629 9 C -0.195635 10 H 0.181625 11 H 0.181624 12 H 0.181629 13 C -0.195640 14 H 0.181636 15 H 0.181630 16 H 0.181623 17 N -0.397016 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349265 5 C 0.349259 9 C 0.349243 13 C 0.349249 17 N -0.397016 Electronic spatial extent (au): = 447.1215 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8377 YY= -25.8381 ZZ= -25.8378 XY= -0.0001 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= -0.0002 ZZ= 0.0001 XY= -0.0001 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0386 YYY= 0.8029 ZZZ= 0.9285 XYY= -0.5590 XXY= -0.5990 XXZ= -0.5633 XZZ= 0.5203 YZZ= -0.2032 YYZ= -0.3659 XYZ= 0.0496 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.4177 YYYY= -170.3499 ZZZZ= -169.5169 XXXY= 2.8063 XXXZ= -3.3905 YYYX= -1.3008 YYYZ= -2.4426 ZZZX= 1.7796 ZZZY= -0.8640 XXYY= -56.9095 XXZZ= -57.7330 YYZZ= -61.8043 XXYZ= 3.3062 YYXZ= 1.6113 ZZXY= -1.5069 N-N= 2.130895863612D+02 E-N=-9.116396571329D+02 KE= 2.120117919235D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648797 21.960531 2 O -10.414348 15.884875 3 O -10.414347 15.884876 4 O -10.414347 15.884879 5 O -10.414329 15.880956 6 O -1.196454 1.779468 7 O -0.925558 1.425107 8 O -0.925553 1.425109 9 O -0.925548 1.425105 10 O -0.807454 1.477456 11 O -0.698959 1.209827 12 O -0.698957 1.209833 13 O -0.698957 1.209835 14 O -0.622463 1.005193 15 O -0.622463 1.005191 16 O -0.580343 1.123491 17 O -0.580339 1.123491 18 O -0.580338 1.123489 19 O -0.579344 1.322391 20 O -0.579340 1.322393 21 O -0.579336 1.322400 22 V -0.133021 1.097661 23 V -0.068625 1.894085 24 V -0.066633 1.237102 25 V -0.066631 1.237198 26 V -0.066626 1.237187 27 V -0.026314 1.422546 28 V -0.026311 1.422666 29 V -0.026308 1.422556 30 V -0.011626 0.925603 31 V -0.011623 0.925598 32 V -0.004259 1.250924 33 V -0.004257 1.250940 34 V -0.004255 1.251049 35 V 0.038861 1.082440 36 V 0.038862 1.082445 37 V 0.038864 1.082438 38 V 0.291646 1.860667 39 V 0.291653 1.860727 40 V 0.291654 1.860720 41 V 0.296807 1.612227 42 V 0.296809 1.612230 43 V 0.371314 2.562080 44 V 0.448433 1.799423 45 V 0.448434 1.799453 46 V 0.448439 1.799441 47 V 0.548232 2.690275 48 V 0.548240 2.690238 49 V 0.548245 2.690269 50 V 0.624782 2.184532 51 V 0.624803 2.184759 52 V 0.624812 2.184867 53 V 0.678513 2.038920 54 V 0.678514 2.039148 55 V 0.678519 2.038756 56 V 0.679658 2.465216 57 V 0.730021 2.008132 58 V 0.731174 2.542679 59 V 0.731178 2.542678 60 V 0.731186 2.542684 61 V 0.738247 2.409618 62 V 0.738248 2.409625 63 V 0.779143 2.514988 64 V 0.779144 2.515007 65 V 0.779146 2.514991 66 V 1.035894 2.366852 67 V 1.035904 2.366864 68 V 1.274927 2.475853 69 V 1.274948 2.475881 70 V 1.274973 2.475895 71 V 1.302850 2.559937 72 V 1.302853 2.559935 73 V 1.302861 2.559946 74 V 1.588200 3.270611 75 V 1.618790 3.118327 76 V 1.618805 3.118350 77 V 1.618813 3.118248 78 V 1.639009 2.948475 79 V 1.639024 2.948489 80 V 1.692741 3.372576 81 V 1.692766 3.372605 82 V 1.692779 3.372623 83 V 1.822245 2.892512 84 V 1.822251 2.892492 85 V 1.822255 2.892498 86 V 1.836593 2.834246 87 V 1.868533 3.234734 88 V 1.868547 3.234769 89 V 1.868566 3.234801 90 V 1.905984 3.698736 91 V 1.913173 3.202485 92 V 1.913178 3.202483 93 V 1.913180 3.202460 94 V 1.923622 3.138764 95 V 1.923625 3.138765 96 V 2.104958 3.465528 97 V 2.104961 3.465534 98 V 2.104981 3.465558 99 V 2.218185 3.347306 100 V 2.218187 3.347305 101 V 2.218194 3.347318 102 V 2.407180 3.679609 103 V 2.407194 3.679631 104 V 2.441381 3.627834 105 V 2.441399 3.627856 106 V 2.441405 3.627836 107 V 2.472366 3.568673 108 V 2.478386 3.769166 109 V 2.478392 3.769160 110 V 2.478403 3.769197 111 V 2.664041 3.788402 112 V 2.664045 3.788406 113 V 2.664052 3.788414 114 V 2.712622 4.020568 115 V 2.712639 4.020597 116 V 2.752719 4.201777 117 V 2.752730 4.201798 118 V 2.752735 4.201811 119 V 2.959777 4.909426 120 V 3.037546 4.951261 121 V 3.037557 4.951270 122 V 3.037565 4.951301 123 V 3.205203 5.056521 124 V 3.205204 5.056512 125 V 3.205210 5.056534 126 V 3.233225 5.098973 127 V 3.233225 5.098974 128 V 3.233239 5.098960 129 V 3.324488 5.147057 130 V 3.324492 5.147055 131 V 3.963242 10.541282 132 V 4.311300 10.095363 133 V 4.331745 10.115393 134 V 4.331752 10.115385 135 V 4.331753 10.115386 Total kinetic energy from orbitals= 2.120117919235D+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: JakeHooton_NMe4_NBO_631Gdp_popfull 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 C 1 S Cor( 1S) 1.99947 -10.29166 2 C 1 S Val( 2S) 1.11519 -0.47639 3 C 1 S Ryd( 3S) 0.00132 1.10845 4 C 1 S Ryd( 4S) 0.00001 4.13161 5 C 1 px Val( 2p) 0.96954 -0.27684 6 C 1 px Ryd( 3p) 0.00319 0.44534 7 C 1 py Val( 2p) 1.25249 -0.29879 8 C 1 py Ryd( 3p) 0.00308 0.51600 9 C 1 pz Val( 2p) 1.13225 -0.28946 10 C 1 pz Ryd( 3p) 0.00313 0.48597 11 C 1 dxy Ryd( 3d) 0.00078 2.15636 12 C 1 dxz Ryd( 3d) 0.00099 2.03155 13 C 1 dyz Ryd( 3d) 0.00036 1.93775 14 C 1 dx2y2 Ryd( 3d) 0.00078 2.09799 15 C 1 dz2 Ryd( 3d) 0.00086 2.27993 16 H 2 S Val( 1S) 0.72993 -0.09193 17 H 2 S Ryd( 2S) 0.00050 0.47455 18 H 2 px Ryd( 2p) 0.00005 2.14863 19 H 2 py Ryd( 2p) 0.00006 2.16957 20 H 2 pz Ryd( 2p) 0.00039 2.78429 21 H 3 S Val( 1S) 0.72994 -0.09194 22 H 3 S Ryd( 2S) 0.00050 0.47459 23 H 3 px Ryd( 2p) 0.00029 2.53497 24 H 3 py Ryd( 2p) 0.00015 2.39345 25 H 3 pz Ryd( 2p) 0.00006 2.17407 26 H 4 S Val( 1S) 0.72993 -0.09193 27 H 4 S Ryd( 2S) 0.00050 0.47457 28 H 4 px Ryd( 2p) 0.00009 2.16585 29 H 4 py Ryd( 2p) 0.00035 2.76839 30 H 4 pz Ryd( 2p) 0.00006 2.16824 31 C 5 S Cor( 1S) 1.99947 -10.29166 32 C 5 S Val( 2S) 1.11518 -0.47639 33 C 5 S Ryd( 3S) 0.00132 1.10842 34 C 5 S Ryd( 4S) 0.00001 4.13162 35 C 5 px Val( 2p) 0.98341 -0.27791 36 C 5 px Ryd( 3p) 0.00318 0.44879 37 C 5 py Val( 2p) 1.10772 -0.28756 38 C 5 py Ryd( 3p) 0.00314 0.47982 39 C 5 pz Val( 2p) 1.26315 -0.29961 40 C 5 pz Ryd( 3p) 0.00308 0.51865 41 C 5 dxy Ryd( 3d) 0.00109 2.06077 42 C 5 dxz Ryd( 3d) 0.00069 2.12488 43 C 5 dyz Ryd( 3d) 0.00035 1.93900 44 C 5 dx2y2 Ryd( 3d) 0.00065 2.12278 45 C 5 dz2 Ryd( 3d) 0.00099 2.25620 46 H 6 S Val( 1S) 0.72994 -0.09194 47 H 6 S Ryd( 2S) 0.00050 0.47459 48 H 6 px Ryd( 2p) 0.00005 2.15591 49 H 6 py Ryd( 2p) 0.00038 2.75587 50 H 6 pz Ryd( 2p) 0.00006 2.19073 51 H 7 S Val( 1S) 0.72993 -0.09193 52 H 7 S Ryd( 2S) 0.00050 0.47455 53 H 7 px Ryd( 2p) 0.00030 2.55509 54 H 7 py Ryd( 2p) 0.00006 2.18294 55 H 7 pz Ryd( 2p) 0.00014 2.36446 56 H 8 S Val( 1S) 0.72993 -0.09194 57 H 8 S Ryd( 2S) 0.00050 0.47457 58 H 8 px Ryd( 2p) 0.00009 2.16208 59 H 8 py Ryd( 2p) 0.00005 2.14601 60 H 8 pz Ryd( 2p) 0.00036 2.79440 61 C 9 S Cor( 1S) 1.99947 -10.29166 62 C 9 S Val( 2S) 1.11518 -0.47639 63 C 9 S Ryd( 3S) 0.00132 1.10845 64 C 9 S Ryd( 4S) 0.00001 4.13162 65 C 9 px Val( 2p) 1.26179 -0.29951 66 C 9 px Ryd( 3p) 0.00308 0.51832 67 C 9 py Val( 2p) 1.28347 -0.30119 68 C 9 py Ryd( 3p) 0.00307 0.52373 69 C 9 pz Val( 2p) 0.80904 -0.26439 70 C 9 pz Ryd( 3p) 0.00325 0.40526 71 C 9 dxy Ryd( 3d) 0.00072 2.19775 72 C 9 dxz Ryd( 3d) 0.00071 2.10432 73 C 9 dyz Ryd( 3d) 0.00031 1.92733 74 C 9 dx2y2 Ryd( 3d) 0.00065 2.15753 75 C 9 dz2 Ryd( 3d) 0.00137 2.11666 76 H 10 S Val( 1S) 0.72993 -0.09193 77 H 10 S Ryd( 2S) 0.00050 0.47456 78 H 10 px Ryd( 2p) 0.00026 2.56707 79 H 10 py Ryd( 2p) 0.00016 2.40118 80 H 10 pz Ryd( 2p) 0.00009 2.13424 81 H 11 S Val( 1S) 0.72993 -0.09194 82 H 11 S Ryd( 2S) 0.00050 0.47458 83 H 11 px Ryd( 2p) 0.00023 2.57326 84 H 11 py Ryd( 2p) 0.00008 2.21476 85 H 11 pz Ryd( 2p) 0.00020 2.31448 86 H 12 S Val( 1S) 0.72993 -0.09194 87 H 12 S Ryd( 2S) 0.00050 0.47458 88 H 12 px Ryd( 2p) 0.00008 2.20690 89 H 12 py Ryd( 2p) 0.00034 2.76822 90 H 12 pz Ryd( 2p) 0.00008 2.12736 91 C 13 S Cor( 1S) 1.99947 -10.29166 92 C 13 S Val( 2S) 1.11518 -0.47639 93 C 13 S Ryd( 3S) 0.00132 1.10844 94 C 13 S Ryd( 4S) 0.00001 4.13161 95 C 13 px Val( 2p) 1.25765 -0.29919 96 C 13 px Ryd( 3p) 0.00308 0.51727 97 C 13 py Val( 2p) 0.82865 -0.26591 98 C 13 py Ryd( 3p) 0.00324 0.41014 99 C 13 pz Val( 2p) 1.26799 -0.29999 100 C 13 pz Ryd( 3p) 0.00308 0.51986 101 C 13 dxy Ryd( 3d) 0.00079 2.14303 102 C 13 dxz Ryd( 3d) 0.00066 2.15552 103 C 13 dyz Ryd( 3d) 0.00036 1.91329 104 C 13 dx2y2 Ryd( 3d) 0.00096 2.03754 105 C 13 dz2 Ryd( 3d) 0.00100 2.25424 106 H 14 S Val( 1S) 0.72993 -0.09193 107 H 14 S Ryd( 2S) 0.00050 0.47456 108 H 14 px Ryd( 2p) 0.00008 2.20121 109 H 14 py Ryd( 2p) 0.00006 2.10695 110 H 14 pz Ryd( 2p) 0.00036 2.79436 111 H 15 S Val( 1S) 0.72993 -0.09194 112 H 15 S Ryd( 2S) 0.00050 0.47457 113 H 15 px Ryd( 2p) 0.00026 2.58425 114 H 15 py Ryd( 2p) 0.00010 2.15242 115 H 15 pz Ryd( 2p) 0.00014 2.36582 116 H 16 S Val( 1S) 0.72993 -0.09194 117 H 16 S Ryd( 2S) 0.00050 0.47457 118 H 16 px Ryd( 2p) 0.00022 2.55478 119 H 16 py Ryd( 2p) 0.00021 2.35008 120 H 16 pz Ryd( 2p) 0.00007 2.19763 121 N 17 S Cor( 1S) 1.99950 -14.47974 122 N 17 S Val( 2S) 1.25378 -0.81910 123 N 17 S Ryd( 3S) 0.00062 1.57282 124 N 17 S Ryd( 4S) 0.00000 3.84418 125 N 17 px Val( 2p) 1.34530 -0.49708 126 N 17 px Ryd( 3p) 0.00024 0.77525 127 N 17 py Val( 2p) 1.34529 -0.49708 128 N 17 py Ryd( 3p) 0.00024 0.77524 129 N 17 pz Val( 2p) 1.34530 -0.49708 130 N 17 pz Ryd( 3p) 0.00024 0.77523 131 N 17 dxy Ryd( 3d) 0.00095 2.01037 132 N 17 dxz Ryd( 3d) 0.00092 1.97335 133 N 17 dyz Ryd( 3d) 0.00076 1.79113 134 N 17 dx2y2 Ryd( 3d) 0.00092 1.97335 135 N 17 dz2 Ryd( 3d) 0.00102 2.10143 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48343 1.99947 4.46947 0.01450 6.48343 H 2 0.26907 0.00000 0.72993 0.00100 0.73093 H 3 0.26906 0.00000 0.72994 0.00100 0.73094 H 4 0.26907 0.00000 0.72993 0.00100 0.73093 C 5 -0.48342 1.99947 4.46946 0.01450 6.48342 H 6 0.26906 0.00000 0.72994 0.00100 0.73094 H 7 0.26907 0.00000 0.72993 0.00100 0.73093 H 8 0.26907 0.00000 0.72993 0.00100 0.73093 C 9 -0.48344 1.99947 4.46948 0.01450 6.48344 H 10 0.26907 0.00000 0.72993 0.00100 0.73093 H 11 0.26907 0.00000 0.72993 0.00100 0.73093 H 12 0.26907 0.00000 0.72993 0.00100 0.73093 C 13 -0.48343 1.99947 4.46947 0.01450 6.48343 H 14 0.26907 0.00000 0.72993 0.00100 0.73093 H 15 0.26907 0.00000 0.72993 0.00100 0.73093 H 16 0.26906 0.00000 0.72993 0.00100 0.73094 N 17 -0.29507 1.99950 5.28966 0.00591 7.29507 ======================================================================= * Total * 1.00000 9.99736 31.92671 0.07593 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92671 ( 99.7710% of 32) Natural Minimal Basis 41.92407 ( 99.8192% of 42) Natural Rydberg Basis 0.07593 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82961 0.17039 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83226 ( 99.476% of 32) ================== ============================ Total Lewis 41.82961 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12716 ( 0.303% of 42) Rydberg non-Lewis 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17039 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2166 -0.0250 -0.0864 0.0086 0.8248 0.0002 0.0015 -0.0127 0.0049 -0.0016 -0.0183 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0018 0.0009 -0.0230 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.6482 0.0097 0.5219 -0.0163 0.2050 -0.0184 0.0180 0.0086 0.0075 0.0010 -0.0083 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0197 -0.0117 -0.0026 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.1895 -0.0178 0.8150 -0.0074 -0.1855 0.0181 0.0054 -0.0020 0.0104 0.0175 0.0087 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0083 -0.0214 0.0021 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.7024 -0.0298 0.2338 0.0099 0.4910 0.0208 -0.0146 -0.0307 0.0102 0.0195 -0.0017 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.6846 -0.0001 -0.2279 0.0000 -0.4786 0.0001 -0.0064 -0.0135 0.0045 0.0086 -0.0007 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2313 0.0248 0.8062 0.0016 -0.1765 0.0090 0.0130 -0.0030 0.0084 0.0138 0.0092 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0022 -0.0227 0.0034 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.6637 -0.0089 0.2437 -0.0202 0.4844 -0.0145 -0.0103 -0.0171 0.0081 0.0076 0.0012 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0200 -0.0033 -0.0110 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1750 0.0176 -0.0954 0.0176 0.8336 -0.0089 0.0014 -0.0050 0.0067 0.0003 -0.0213 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0079 -0.0003 -0.0217 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.6870 -0.0292 -0.5283 -0.0224 -0.1953 -0.0083 -0.0323 -0.0120 -0.0092 -0.0086 0.0174 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.6696 -0.0001 0.5149 -0.0001 0.1904 0.0000 -0.0142 -0.0052 -0.0040 -0.0038 0.0076 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.6636 -0.0057 0.5169 -0.0116 0.1644 0.0230 0.0190 0.0029 0.0026 0.0039 -0.0115 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0175 -0.0124 -0.0085 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.6903 0.0183 0.2307 -0.0065 0.4526 0.0179 -0.0095 -0.0151 0.0051 0.0125 -0.0050 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0161 -0.0053 -0.0156 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.2041 -0.0024 0.8197 -0.0121 -0.1449 -0.0234 0.0085 -0.0005 0.0029 0.0176 0.0116 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0061 -0.0207 0.0080 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.2007 -0.0085 0.0816 0.0035 -0.8615 -0.0366 -0.0015 0.0154 -0.0063 0.0015 0.0370 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.1956 0.0000 -0.0795 0.0000 0.8397 -0.0001 -0.0006 0.0068 -0.0027 0.0007 0.0162 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1895 0.0031 -0.0541 -0.0244 0.8341 -0.0095 -0.0004 -0.0077 -0.0012 -0.0012 -0.0215 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0058 0.0057 -0.0216 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.6776 0.0055 0.2027 0.0218 0.4841 -0.0138 -0.0044 -0.0185 0.0037 0.0121 0.0011 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0179 -0.0093 -0.0111 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.6761 -0.0185 0.4893 0.0167 0.1952 -0.0087 0.0163 0.0082 0.0051 0.0092 -0.0089 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0156 -0.0165 -0.0039 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.2161 0.0092 -0.8437 -0.0358 0.1751 0.0074 -0.0162 0.0034 -0.0132 -0.0296 -0.0179 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.2106 0.0000 0.8223 -0.0001 -0.1707 0.0000 -0.0071 0.0015 -0.0058 -0.0130 -0.0079 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 -0.0070 -0.3018 -0.0207 -0.8998 -0.0001 -0.0035 0.2382 -0.0273 -0.0896 0.1824 0.0014 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0114 0.4965 -0.0039 -0.1696 0.0182 0.7909 0.0480 -0.0743 0.0204 -0.0661 0.2936 24. (0.00145) RY*( 3) C 1 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 -0.0346 0.4803 0.0115 -0.1597 0.0242 -0.3358 -0.0475 -0.0995 0.0332 0.0633 -0.0056 25. (0.00027) RY*( 4) C 1 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0267 -0.6143 -0.0089 0.2045 -0.0187 0.4294 -0.0587 -0.1233 0.0410 0.0784 -0.0068 26. (0.00001) RY*( 5) C 1 s( 0.70%)p 8.94( 6.23%)d99.99( 93.08%) 27. (0.00002) RY*( 6) C 1 s( 3.22%)p 0.27( 0.87%)d29.75( 95.91%) 28. (0.00001) RY*( 7) C 1 s( 0.32%)p 2.70( 0.85%)d99.99( 98.83%) 29. (0.00001) RY*( 8) C 1 s( 1.39%)p 2.62( 3.65%)d68.32( 94.96%) 30. (0.00001) RY*( 9) C 1 s( 0.01%)p99.99( 8.60%)d99.99( 91.39%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0034 0.0019 -0.0460 33. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00006) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0394 0.0235 0.0051 37. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0167 -0.0429 0.0041 41. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0134 0.5792 -0.0173 -0.7518 -0.0001 -0.0038 -0.0515 -0.0107 -0.0072 0.3066 0.0446 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 -0.0038 -0.1631 -0.0030 -0.1303 0.0213 0.9258 -0.0249 0.2371 0.1147 -0.0178 0.1688 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0338 -0.4698 0.0260 -0.3611 0.0096 -0.1337 0.1048 0.0387 0.0298 0.0277 -0.0562 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0261 0.6007 -0.0201 0.4620 -0.0074 0.1708 0.1298 0.0480 0.0369 0.0345 -0.0697 48. (0.00002) RY*( 5) C 5 s( 3.64%)p 0.13( 0.49%)d26.37( 95.88%) 49. (0.00001) RY*( 6) C 5 s( 0.44%)p13.39( 5.95%)d99.99( 93.61%) 50. (0.00001) RY*( 7) C 5 s( 0.25%)p 5.18( 1.31%)d99.99( 98.44%) 51. (0.00001) RY*( 8) C 5 s( 0.22%)p42.48( 9.52%)d99.99( 90.26%) 52. (0.00001) RY*( 9) C 5 s( 1.09%)p 2.70( 2.93%)d88.45( 95.98%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0044 -0.0455 0.0067 55. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00006) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0401 0.0066 0.0220 59. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0158 -0.0007 -0.0434 63. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0213 0.9242 -0.0001 -0.0053 -0.0050 -0.2158 -0.0431 -0.2868 0.0069 -0.0181 0.1197 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0006 0.0249 0.0218 0.9450 0.0019 0.0836 -0.1153 -0.0020 -0.2711 -0.0998 -0.0456 68. (0.00145) RY*( 3) C 9 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 -0.0099 0.1372 0.0040 -0.0557 -0.0424 0.5891 -0.0047 0.0499 -0.0203 0.0048 0.1198 69. (0.00027) RY*( 4) C 9 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0076 -0.1755 -0.0031 0.0714 0.0328 -0.7534 -0.0058 0.0618 -0.0251 0.0060 0.1484 70. (0.00001) RY*( 5) C 9 s( 0.01%)p 1.00( 1.67%)d58.80( 98.32%) 71. (0.00001) RY*( 6) C 9 s( 0.70%)p12.17( 8.51%)d99.99( 90.80%) 72. (0.00001) RY*( 7) C 9 s( 0.12%)p62.55( 7.35%)d99.99( 92.53%) 73. (0.00001) RY*( 8) C 9 s( 0.01%)p 1.00( 0.99%)d99.99( 99.01%) 74. (0.00002) RY*( 9) C 9 s( 4.81%)p 0.35( 1.68%)d19.45( 93.51%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0350 0.0248 0.0172 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0322 0.0106 0.0314 81. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00006) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0123 -0.0415 0.0162 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0212 0.9192 0.0054 0.2361 0.0001 0.0033 -0.2846 -0.0119 0.0063 0.1254 0.0436 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 -0.0011 -0.0497 0.0042 0.1805 0.0214 0.9304 0.0202 0.1148 -0.2438 0.0134 0.1600 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0106 -0.1477 -0.0416 0.5769 0.0086 -0.1198 -0.0527 0.0109 -0.0426 -0.0960 -0.0581 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0082 0.1890 0.0321 -0.7378 -0.0067 0.1531 -0.0652 0.0135 -0.0528 -0.1189 -0.0720 92. (0.00001) RY*( 5) C 13 s( 0.84%)p 9.92( 8.33%)d99.99( 90.83%) 93. (0.00001) RY*( 6) C 13 s( 0.04%)p41.67( 1.51%)d99.99( 98.45%) 94. (0.00001) RY*( 7) C 13 s( 0.54%)p11.30( 6.06%)d99.99( 93.40%) 95. (0.00002) RY*( 8) C 13 s( 3.11%)p 0.53( 1.66%)d30.67( 95.24%) 96. (0.00001) RY*( 9) C 13 s( 1.12%)p 2.35( 2.63%)d85.88( 96.25%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0117 0.0114 -0.0432 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0359 0.0188 0.0222 103. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0313 0.0330 0.0078 107. (0.00005) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00006) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 -0.0003 0.3640 -0.4408 0.4398 -0.6254 0.2978 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 -0.4165 0.4442 0.7898 -0.0318 -0.0664 112. (0.00062) RY*( 3) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0003 -0.0009 -0.0004 0.0004 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.74%)d16.41( 94.26%) 0.0000 0.0000 0.0001 0.0000 -0.0167 -0.1994 -0.0079 -0.0933 0.0077 0.0927 -0.7284 -0.6413 -0.0231 0.0110 -0.0015 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.75%)d16.40( 94.25%) 0.0000 0.0000 0.0008 0.0000 -0.0053 -0.0628 0.0180 0.2153 0.0069 0.0823 0.3224 -0.3681 0.4066 0.7333 0.0006 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.75%)d16.40( 94.25%) 0.0000 0.0000 0.0004 0.0000 0.0097 0.1154 -0.0037 -0.0445 0.0171 0.2044 0.1402 -0.1631 0.0803 -0.1873 -0.9245 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0004 0.0000 -0.0026 0.0048 -0.9710 -0.0126 -0.1267 0.0494 0.0244 -0.1946 117. (0.00022) RY*( 8) N 17 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 -0.0006 0.0000 -0.0005 0.1455 0.1360 -0.0118 -0.0719 -0.1096 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0006 -0.0048 0.9711 0.0000 -0.0025 -0.1350 0.0124 -0.0885 -0.1700 -0.0433 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2166 0.0250 0.0864 -0.0086 -0.8248 -0.0002 -0.0015 0.0127 -0.0049 0.0016 0.0183 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0018 -0.0009 0.0230 121. (0.00459) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.6482 -0.0097 -0.5219 0.0163 -0.2050 0.0184 -0.0180 -0.0086 -0.0075 -0.0010 0.0083 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0197 0.0117 0.0026 122. (0.00458) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.1895 0.0178 -0.8150 0.0074 0.1855 -0.0181 -0.0054 0.0020 -0.0104 -0.0175 -0.0087 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0083 0.0214 -0.0021 123. (0.01804) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.7024 -0.0298 0.2338 0.0099 0.4910 0.0208 -0.0146 -0.0307 0.0102 0.0195 -0.0017 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.6846 -0.0001 -0.2279 0.0000 -0.4786 0.0001 -0.0064 -0.0135 0.0045 0.0086 -0.0007 124. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2313 -0.0248 -0.8062 -0.0016 0.1765 -0.0090 -0.0130 0.0030 -0.0084 -0.0138 -0.0092 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0022 0.0227 -0.0034 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.6637 0.0089 -0.2437 0.0202 -0.4844 0.0145 0.0103 0.0171 -0.0081 -0.0076 -0.0012 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0200 0.0033 0.0110 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1750 -0.0176 0.0954 -0.0176 -0.8336 0.0089 -0.0014 0.0050 -0.0067 -0.0003 0.0213 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0079 0.0003 0.0217 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.6870 -0.0292 -0.5283 -0.0224 -0.1953 -0.0083 -0.0323 -0.0120 -0.0092 -0.0086 0.0174 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.6696 -0.0001 0.5149 -0.0001 0.1904 0.0000 -0.0142 -0.0052 -0.0040 -0.0038 0.0076 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.6636 0.0057 -0.5169 0.0116 -0.1644 -0.0230 -0.0190 -0.0029 -0.0026 -0.0039 0.0115 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0175 0.0124 0.0085 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.6903 -0.0183 -0.2307 0.0065 -0.4526 -0.0179 0.0095 0.0151 -0.0051 -0.0125 0.0050 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0161 0.0053 0.0156 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.2041 0.0024 -0.8197 0.0121 0.1449 0.0234 -0.0085 0.0005 -0.0029 -0.0176 -0.0116 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0061 0.0207 -0.0080 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.2007 -0.0085 0.0816 0.0035 -0.8615 -0.0366 -0.0015 0.0154 -0.0063 0.0015 0.0370 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.1956 0.0000 -0.0795 0.0000 0.8397 -0.0001 -0.0006 0.0068 -0.0027 0.0007 0.0162 132. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1895 -0.0031 0.0541 0.0244 -0.8341 0.0095 0.0004 0.0077 0.0012 0.0012 0.0215 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0058 -0.0057 0.0216 133. (0.00458) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.6776 -0.0055 -0.2027 -0.0218 -0.4841 0.0138 0.0044 0.0185 -0.0037 -0.0121 -0.0011 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0179 0.0093 0.0111 134. (0.00458) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.6761 0.0185 -0.4893 -0.0167 -0.1952 0.0087 -0.0163 -0.0082 -0.0051 -0.0092 0.0089 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0156 0.0165 0.0039 135. (0.01804) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.2161 0.0092 -0.8437 -0.0358 0.1751 0.0074 -0.0162 0.0034 -0.0132 -0.0296 -0.0179 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.2106 0.0000 0.8223 -0.0001 -0.1707 0.0000 -0.0071 0.0015 -0.0058 -0.0130 -0.0079 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 44. RY*( 1) C 5 0.69 1.60 0.030 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 0.59 1.60 0.027 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 1.16 1.60 0.039 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.70 1.60 0.030 4. BD ( 1) C 1 - N 17 / 89. RY*( 2) C 13 0.58 1.60 0.027 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 22. RY*( 1) C 1 0.95 1.60 0.035 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.71 1.60 0.030 8. BD ( 1) C 5 - N 17 / 67. RY*( 2) C 9 0.58 1.60 0.027 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 1.16 1.60 0.039 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.041 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 1.22 1.60 0.040 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.22 1.60 0.040 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.97 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 1.17 1.60 0.039 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.22 1.60 0.040 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 17. CR ( 1) C 1 /117. RY*( 8) N 17 0.55 11.08 0.070 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 /117. RY*( 8) N 17 0.53 11.08 0.068 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 19. CR ( 1) C 9 /116. RY*( 7) N 17 0.83 11.08 0.086 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 20. CR ( 1) C 13 /118. RY*( 9) N 17 0.80 11.08 0.084 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71140 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71140 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71140 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90688 66(v),125(v),129(v),133(v) 88(v),44(v),127(g),131(g) 135(g),45(v),89(v) 5. BD ( 1) C 5 - H 6 1.99118 -0.71140 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71140 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90690 88(v),128(v),121(v),134(v) 22(v),66(v),131(g),135(g) 123(g),67(v) 9. BD ( 1) C 9 - H 10 1.99118 -0.71140 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71140 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71140 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90689 23(v),89(v),45(v),120(v) 126(v),132(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71140 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71140 127(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90689 67(v),44(v),130(v),122(v) 124(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29152 117(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29151 117(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29152 116(v),76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29151 118(v),98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47987 46(v),24(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69102 23. RY*( 2) C 1 0.00304 0.69107 24. RY*( 3) C 1 0.00145 0.91451 25. RY*( 4) C 1 0.00027 0.83223 26. RY*( 5) C 1 0.00001 2.04606 27. RY*( 6) C 1 0.00002 2.01975 28. RY*( 7) C 1 0.00001 1.94230 29. RY*( 8) C 1 0.00001 2.02758 30. RY*( 9) C 1 0.00001 2.10962 31. RY*( 10) C 1 0.00000 3.88487 32. RY*( 1) H 2 0.00050 0.46983 33. RY*( 2) H 2 0.00005 2.16090 34. RY*( 3) H 2 0.00006 2.16919 35. RY*( 4) H 2 0.00000 2.77208 36. RY*( 1) H 3 0.00050 0.46987 37. RY*( 2) H 3 0.00005 2.16493 38. RY*( 3) H 3 0.00005 2.16518 39. RY*( 4) H 3 0.00000 2.77207 40. RY*( 1) H 4 0.00050 0.46986 41. RY*( 2) H 4 0.00005 2.16472 42. RY*( 3) H 4 0.00005 2.16537 43. RY*( 4) H 4 0.00000 2.77207 44. RY*( 1) C 5 0.00304 0.69102 45. RY*( 2) C 5 0.00304 0.69106 46. RY*( 3) C 5 0.00145 0.91444 47. RY*( 4) C 5 0.00027 0.83231 48. RY*( 5) C 5 0.00002 2.05572 49. RY*( 6) C 5 0.00001 2.01767 50. RY*( 7) C 5 0.00001 1.93807 51. RY*( 8) C 5 0.00001 1.96328 52. RY*( 9) C 5 0.00001 2.17061 53. RY*( 10) C 5 0.00000 3.88481 54. RY*( 1) H 6 0.00050 0.46987 55. RY*( 2) H 6 0.00005 2.16107 56. RY*( 3) H 6 0.00006 2.16904 57. RY*( 4) H 6 0.00000 2.77208 58. RY*( 1) H 7 0.00050 0.46983 59. RY*( 2) H 7 0.00005 2.16406 60. RY*( 3) H 7 0.00005 2.16602 61. RY*( 4) H 7 0.00000 2.77209 62. RY*( 1) H 8 0.00050 0.46986 63. RY*( 2) H 8 0.00005 2.16449 64. RY*( 3) H 8 0.00005 2.16562 65. RY*( 4) H 8 0.00000 2.77207 66. RY*( 1) C 9 0.00304 0.69112 67. RY*( 2) C 9 0.00304 0.69108 68. RY*( 3) C 9 0.00145 0.91451 69. RY*( 4) C 9 0.00027 0.83224 70. RY*( 5) C 9 0.00001 2.14584 71. RY*( 6) C 9 0.00001 1.96404 72. RY*( 7) C 9 0.00001 1.83462 73. RY*( 8) C 9 0.00001 2.11894 74. RY*( 9) C 9 0.00002 2.08178 75. RY*( 10) C 9 0.00000 3.88485 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00006 2.16971 78. RY*( 3) H 10 0.00005 2.16038 79. RY*( 4) H 10 0.00000 2.77209 80. RY*( 1) H 11 0.00050 0.46986 81. RY*( 2) H 11 0.00005 2.16055 82. RY*( 3) H 11 0.00006 2.16955 83. RY*( 4) H 11 0.00000 2.77207 84. RY*( 1) H 12 0.00050 0.46986 85. RY*( 2) H 12 0.00006 2.16979 86. RY*( 3) H 12 0.00005 2.16034 87. RY*( 4) H 12 0.00000 2.77205 88. RY*( 1) C 13 0.00304 0.69102 89. RY*( 2) C 13 0.00304 0.69104 90. RY*( 3) C 13 0.00145 0.91447 91. RY*( 4) C 13 0.00027 0.83230 92. RY*( 5) C 13 0.00001 1.99863 93. RY*( 6) C 13 0.00001 2.11529 94. RY*( 7) C 13 0.00001 1.84156 95. RY*( 8) C 13 0.00002 2.01719 96. RY*( 9) C 13 0.00001 2.17272 97. RY*( 10) C 13 0.00000 3.88479 98. RY*( 1) H 14 0.00050 0.46984 99. RY*( 2) H 14 0.00006 2.16984 100. RY*( 3) H 14 0.00005 2.16028 101. RY*( 4) H 14 0.00000 2.77208 102. RY*( 1) H 15 0.00050 0.46985 103. RY*( 2) H 15 0.00005 2.16376 104. RY*( 3) H 15 0.00005 2.16635 105. RY*( 4) H 15 0.00000 2.77207 106. RY*( 1) H 16 0.00050 0.46986 107. RY*( 2) H 16 0.00005 2.16102 108. RY*( 3) H 16 0.00006 2.16908 109. RY*( 4) H 16 0.00000 2.77208 110. RY*( 1) N 17 0.00070 1.71279 111. RY*( 2) N 17 0.00070 1.71279 112. RY*( 3) N 17 0.00062 1.57252 113. RY*( 4) N 17 0.00058 2.12441 114. RY*( 5) N 17 0.00058 2.12439 115. RY*( 6) N 17 0.00058 2.12440 116. RY*( 7) N 17 0.00022 0.78997 117. RY*( 8) N 17 0.00022 0.78990 118. RY*( 9) N 17 0.00022 0.78989 119. RY*( 10) N 17 0.00000 3.84418 120. BD*( 1) C 1 - H 2 0.00459 0.27780 121. BD*( 1) C 1 - H 3 0.00459 0.27778 122. BD*( 1) C 1 - H 4 0.00458 0.27779 123. BD*( 1) C 1 - N 17 0.01804 0.06155 124. BD*( 1) C 5 - H 6 0.00459 0.27780 125. BD*( 1) C 5 - H 7 0.00459 0.27780 126. BD*( 1) C 5 - H 8 0.00459 0.27779 127. BD*( 1) C 5 - N 17 0.01803 0.06158 128. BD*( 1) C 9 - H 10 0.00459 0.27779 129. BD*( 1) C 9 - H 11 0.00459 0.27779 130. BD*( 1) C 9 - H 12 0.00459 0.27778 131. BD*( 1) C 9 - N 17 0.01803 0.06155 132. BD*( 1) C 13 - H 14 0.00459 0.27780 133. BD*( 1) C 13 - H 15 0.00458 0.27779 134. BD*( 1) C 13 - H 16 0.00458 0.27780 135. BD*( 1) C 13 - N 17 0.01804 0.06156 ------------------------------- Total Lewis 41.82961 ( 99.5943%) Valence non-Lewis 0.12716 ( 0.3028%) Rydberg non-Lewis 0.04323 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-266|SP|RB3LYP|6-31G(d,p)|C4H12N1(1+)|JRH111 |16-Oct-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||J akeHooton_NMe4_NBO_631Gdp_popfull||1,1|C,0,1.19308674,0.39836987,0.834 38257|H,0,0.93678303,0.29477733,1.88893708|H,0,2.0303561,-0.2547063,0. 58743613|H,0,1.44911907,1.43448708,0.61208509|C,0,-1.16804672,0.896604 12,0.33189457|H,0,-0.89364987,1.92887572,0.11369483|H,0,-2.02370197,0. 60098734,-0.27552981|H,0,-1.40609401,0.78895137,1.39031541|C,0,0.34084 94,0.13888493,-1.46383803|H,0,1.18514227,-0.51164979,-1.69292212|H,0,- 0.52636454,-0.15142785,-2.05727536|H,0,0.60292112,1.17717535,-1.668264 79|C,0,-0.36589127,-1.43386244,0.2975617|H,0,-0.61063549,-1.52331011,1 .35613885|H,0,-1.22744952,-1.7116547,-0.30993673|H,0,0.48377946,-2.072 46612,0.05520058|N,0,-0.00002779,-0.0000026,0.00001657||Version=EM64W- G09RevD.01|State=1-A|HF=-214.1812689|RMSD=6.206e-009|Dipole=0.0000011, -0.0000352,0.0000252|Quadrupole=0.0001207,-0.000165,0.0000443,0.000097 8,-0.0000322,-0.0000445|PG=C01 [X(C4H12N1)]||@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 16 18:59:27 2013.